# compounds

name: A42
definition_checksum: fae38a249d6eb41d7d0ec0f59319b3cc
format: sdf
definition:
A42
  Mrv0541 02241213212D          

 23 24  0  0  0  0            999 V2000
    1.8493    2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    2.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348    1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    1.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    1.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    4.4455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8493    0.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203    0.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1348   -0.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -2.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -1.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086    0.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -2.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7231   -3.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941   -3.3920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07314

> <SMILES>
COC1=CC(OC)=C(NC(=O)NC2=NC=C(N=C2)C#N)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H12ClN5O3/c1-22-11-4-12(23-2)10(3-9(11)15)19-14(21)20-13-7-17-8(5-16)6-18-13/h3-4,6-7H,1-2H3,(H2,18,19,20,21)

> <INCHI_KEY>
InChIKey=URQYPXQXSVUVRG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.85005552240375

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
333.062866982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12ClN5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.808416496

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MASS>
333.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.031036749055115

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.438340269069233

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7787946572868374

> <JCHEM_POLAR_SURFACE_AREA>
109.16000000000001

> <JCHEM_REFRACTIVITY>
85.13329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(5-chloro-2,4-dimethoxyphenyl)-3-(5-cyanopyrazin-2-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07314

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-CHLORO-2,4-DIMETHOXYPHENYL)-3-(5-CYANOPYRAZIN-2-YL)UREA

$$$$


name: A46
definition_checksum: d74904a7c58bcd4029d9c9f98d75f05f
format: sdf
definition:
A46
  Mrv0541 02241213212D          

 24 26  0  0  0  0            999 V2000
   -0.1192   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058   -0.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9433    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7058    0.9274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282   -0.4545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273   -0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9273    1.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418   -0.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6418    0.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3563    1.0380    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5317    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942   -0.5015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0067    0.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067   -1.2160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8317    0.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022    0.0042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  0  0  0  0
  3  5  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  2  0  0  0  0
  8  9  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  9  2  0  0  0  0
 12 13  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  6  0  0  0
 20 24  1  6  0  0  0
 23 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07315

> <SMILES>
[H][C@](O)(CO)C1=CC=C(NC(=O)C2=CC3=CC(Cl)=CC=C3N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15ClN2O3/c18-12-3-6-14-11(7-12)8-15(20-14)17(23)19-13-4-1-10(2-5-13)16(22)9-21/h1-8,16,20-22H,9H2,(H,19,23)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=SHCHFGSUYJUEBR-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9837264105674

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
330.077120063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.290253705333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
330.766

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.490367311621124

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.709325787393565

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980954294137794

> <JCHEM_POLAR_SURFACE_AREA>
85.35000000000001

> <JCHEM_REFRACTIVITY>
90.1387

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07315

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-chloro-N-{4-[(1R)-1,2-dihydroxyethyl]phenyl}-1H-indole-2-carboxamide

$$$$


name: A49
definition_checksum: 1095c3a4550cb672b5747e95e2bc300b
format: sdf
definition:
A49
  Mrv0541 02241213212D          

 32 35  0  0  0  0            999 V2000
   -3.7897    2.1685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9330    1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7082    1.0739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3010    0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8885    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7135    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690    1.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8938    1.0739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2618    1.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4865    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    0.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3433    0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320    0.2274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752   -0.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2931   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1055   -1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0640    0.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207    1.5702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392    0.4755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    1.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2464    0.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897   -0.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -0.3710    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8828   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4471    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9402   -0.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7154   -0.9353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.1221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6580   -1.4284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 20  2  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 22  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  1  0  0  0
 29 26  1  0  0  0  0
 29 32  1  0  0  0  0
 30 29  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07316

> <SMILES>
C[C@](O)(C1=CC=C(C=C1)C(=O)N(C1CC1)C1CCN(CC2(CC2)C(N)=O)CC1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H30F3N3O3/c1-21(32,23(24,25)26)16-4-2-15(3-5-16)19(30)29(17-6-7-17)18-8-12-28(13-9-18)14-22(10-11-22)20(27)31/h2-5,17-18,32H,6-14H2,1H3,(H2,27,31)/t21-/m0/s1

> <INCHI_KEY>
InChIKey=FAVXIEFZKPJZRT-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.35174446157612

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
453.223926456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H30F3N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.6992275920473443

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
453.4978

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.962347528296768

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.704574253875068

> <JCHEM_PKA_STRONGEST_BASIC>
9.124688109826092

> <JCHEM_POLAR_SURFACE_AREA>
86.87000000000002

> <JCHEM_REFRACTIVITY>
114.046

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07316

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

$$$$


name: A51
definition_checksum: 8b29ba71faa949611bb2085d71d029f7
format: sdf
definition:
A51
  Mrv0541 02241213212D          

 14 15  0  0  0  0            999 V2000
   -1.6450    1.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0575    0.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    1.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425   -0.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476   -0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0729   -0.0410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -0.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8632   -1.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5276   -2.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7072   -2.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -1.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07317

> <SMILES>
O=C1OCC\C1=C/NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c13-11-9(6-7-14-11)8-12-10-4-2-1-3-5-10/h1-5,8,12H,6-7H2/b9-8+

> <INCHI_KEY>
InChIKey=BKXNPYSVWOVZGX-CMDGGOBGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.94093985194579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
189.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-3-[(phenylamino)methylidene]oxolan-2-one

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.6780817150000003

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MASS>
189.2105

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.648322911993628

> <JCHEM_PKA_STRONGEST_BASIC>
-0.837437120923375

> <JCHEM_POLAR_SURFACE_AREA>
38.33

> <JCHEM_REFRACTIVITY>
54.65420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-3-[(phenylamino)methylidene]oxolan-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07317

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-3-[(phenylamino)methylidene]dihydrofuran-2(3H)-one

$$$$


name: A55
definition_checksum: 07256bcbe8ff171c3e6fd8f08f4c5bc8
format: sdf
definition:
A55
  Mrv0541 02241213212D          

 24 26  0  0  0  0            999 V2000
   -2.0358    2.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358    0.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    0.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3213    1.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    2.1650    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    0.5150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069   -0.3100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3213   -0.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0358   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7503   -0.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8221   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5365   -0.7225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9655   -0.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7192   -0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712   -1.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8587   -1.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0517   -1.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510    0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648    0.5150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1012   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 24  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07318

> <SMILES>
[H][C@@]1(CCNC(=O)C2=COC=C2)NC2=C(F)C=CC(F)=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14F2N4O2/c16-9-1-2-10(17)13-12(9)14(18)21-11(20-13)3-5-19-15(22)8-4-6-23-7-8/h1-2,4,6-7,11,20H,3,5H2,(H2,18,21)(H,19,22)/t11-/m1/s1

> <INCHI_KEY>
InChIKey=BOAUWUUBSXECNL-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.993654406597116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
320.108482122

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14F2N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.3165113570000004

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MASS>
320.2941

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.043287797433056

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.146789581760085

> <JCHEM_PKA_STRONGEST_BASIC>
6.097149926279052

> <JCHEM_POLAR_SURFACE_AREA>
92.65

> <JCHEM_REFRACTIVITY>
80.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(2R)-4-amino-5,8-difluoro-1,2-dihydroquinazolin-2-yl]ethyl}furan-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07318

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(4-AMINO-5,8-DIFLUORO-1,2-DIHYDROQUINAZOLIN-2-YL)ETHYL]-3-FURAMIDE

$$$$


name: A56
definition_checksum: 6077b6e2300c5705ea61bd0ece19b0b3
format: sdf
definition:
A56
  Mrv0541 02241213212D          

 19 21  0  0  0  0            999 V2000
   -2.9482   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5192   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2337   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -1.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -1.7955    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6242   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531    0.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386    1.9170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 10  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07319

> <SMILES>
NC1=NC(=NC(N)=N1)C1=CC2=CC=CC=C2C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H10BrN5/c14-10-6-8-4-2-1-3-7(8)5-9(10)11-17-12(15)19-13(16)18-11/h1-6H,(H4,15,16,17,18,19)

> <INCHI_KEY>
InChIKey=RXSSKAZHCZWJPP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.534812565305067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
315.011957992

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10BrN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.6174160273333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
316.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.91975457141106

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.58628764577891

> <JCHEM_PKA_STRONGEST_BASIC>
5.434872981339634

> <JCHEM_POLAR_SURFACE_AREA>
90.71

> <JCHEM_REFRACTIVITY>
91.29849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-bromonaphthalen-2-yl)-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07319

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3-BROMO-2-NAPHTHYL)-1,3,5-TRIAZINE-2,4-DIAMINE

$$$$


name: A58
definition_checksum: 769f092bc542bd5675a77577a81a7b64
format: sdf
definition:
A58
  Mrv0541 02241213212D          

 32 36  0  0  0  0            999 V2000
    4.8896   -2.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793   -2.6958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0433   -3.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8468   -3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0862   -2.3209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5222   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -1.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6759   -2.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084   -2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2556   -1.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -2.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -3.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7359   -1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1233   -2.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2185   -2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -2.8858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -3.3575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7165   -1.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3958   -0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7124   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0331   -0.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5351   -1.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2104    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0290    0.4323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8898    1.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -2.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -2.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  2 32  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 31  1  6  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07320

> <SMILES>
[H][C@]1(C)CC[C@@]([H])(CC1)NCC1=CC2=C(C=C1)C1=C(C2)C(=NN1)C1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O2/c1-15-2-9-20(10-3-15)26-14-16-4-11-21-19(12-16)13-22-23(27-28-24(21)22)17-5-7-18(8-6-17)25(29)30/h4-8,11-12,15,20,26H,2-3,9-10,13-14H2,1H3,(H,27,28)(H,29,30)/t15-,20-

> <INCHI_KEY>
InChIKey=MEDLHZCDTXWLOC-SGNKCFNYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55955828303693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
401.210327123

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
2.815853435170795

> <ALOGPS_LOGS>
-5.16

> <JCHEM_MASS>
401.5008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.707615952671875

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8921143115166648

> <JCHEM_PKA_STRONGEST_BASIC>
10.434630068738693

> <JCHEM_POLAR_SURFACE_AREA>
78.00999999999999

> <JCHEM_REFRACTIVITY>
119.26950000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[6-({[(1r,4r)-4-methylcyclohexyl]amino}methyl)-1H,4H-indeno[1,2-c]pyrazol-3-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07320

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-{[(4-METHYLCYCLOHEXYL)AMINO]METHYL}-1,4-DIHYDROINDENO[1,2-C]PYRAZOL-3-YL)BENZOIC ACID

$$$$


name: A74
definition_checksum: 79ac015efe3ee77038893834d6f2c367
format: sdf
definition:
A74
  Mrv0541 02241213212D          

 31 34  0  0  0  0            999 V2000
   -4.2742    2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    2.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8617    1.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    1.2074    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3387    0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9098    1.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2117    0.4929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3867    0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018    1.1604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973    1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172    0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9018   -0.1745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    4.0653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2742    1.2074    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7407    0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -2.3946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1172   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -3.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -4.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 21  1  0  0  0  0
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 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  2  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07321

> <SMILES>
COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CN=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)

> <INCHI_KEY>
InChIKey=KOKQLKWXOFRTHE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.891061145654405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
479.010946709

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15Cl2N3O5S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
4.408537982

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
480.321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.57682207494486

> <JCHEM_PKA_STRONGEST_BASIC>
2.288186391487309

> <JCHEM_POLAR_SURFACE_AREA>
103.55000000000001

> <JCHEM_REFRACTIVITY>
114.85739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07321

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE

$$$$


name: A75
definition_checksum: 7df0ea0b05d006177492cb7831348853
format: sdf
definition:
A75
  Mrv0541 02241213212D          

 23 25  0  0  0  0            999 V2000
   -2.5334   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044   -0.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900   -1.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245   -0.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    0.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3900    1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1044    1.7423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390    0.5048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.0922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3410   -0.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1660    0.8067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824   -1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -1.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07322

> <SMILES>
OC(=O)C1=C2CCCCC2=CC=C1NS(=O)(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4S/c19-17(20)16-14-9-5-4-6-12(14)10-11-15(16)18-23(21,22)13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2,(H,19,20)

> <INCHI_KEY>
InChIKey=RRXVUYHFDBLTEL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.351710460410416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.087828727

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.570748214000001

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
331.386

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.901137091875124

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0702043643593635

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
87.62860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzenesulfonamido-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07322

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(PHENYLSULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

$$$$


name: A84
definition_checksum: 5f28387b0c66f1b1f9a325b304750313
format: sdf
definition:
A84
  Mrv0541 02241213212D          

 30 32  0  0  0  0            999 V2000
   -3.0990   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3846    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0990   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -0.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    0.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9556    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    1.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    0.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878   -0.0671    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753   -0.7815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167   -1.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023   -1.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0457   -1.7171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6167    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2411    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07323

> <SMILES>
CN(C)C\C=C/C1=CC(F)=CC=C1S(=O)(=O)NC1=CC=C2CCCCC2=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-

> <INCHI_KEY>
InChIKey=CTZLIARLNXSXGL-ALCCZGGFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.111779516798734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
432.151906193

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H25FN2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzene}sulfonamido)-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
1.541454885467736

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MASS>
432.508

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.708141845661802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.069864367203398

> <JCHEM_PKA_STRONGEST_BASIC>
8.669684534953424

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
116.7063

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07323

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID

$$$$


name: A91
definition_checksum: 873a7ef93253e53c096091b79b317c05
format: sdf
definition:
A91
  Mrv0541 02241213212D          

 24 26  0  0  0  0            999 V2000
   -0.4219    3.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0893    2.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8344    2.1540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2455    2.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4755    1.4865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3193    1.4865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9838    0.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1331   -0.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6181   -1.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7741   -0.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2892    0.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8132   -0.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9693   -1.1194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -1.7869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -1.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    0.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -2.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  3  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07324

> <SMILES>
CC1=CC(=NC(N)=N1)C#CC1=C(CNN2C=COC2=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2/c1-12-10-15(21-16(18)20-12)7-6-13-4-2-3-5-14(13)11-19-22-8-9-24-17(22)23/h2-5,8-10,19H,11H2,1H3,(H2,18,20,21)

> <INCHI_KEY>
InChIKey=ZUJWSOPIDUWELP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.498952233695846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
321.122574749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-2,3-dihydro-1,3-oxazol-2-one

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
2.2157318063333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
321.3333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.607900677757762

> <JCHEM_PKA_STRONGEST_BASIC>
4.0865369820683135

> <JCHEM_POLAR_SURFACE_AREA>
93.36999999999999

> <JCHEM_REFRACTIVITY>
95.18580000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[({2-[2-(2-amino-6-methylpyrimidin-4-yl)ethynyl]phenyl}methyl)amino]-1,3-oxazol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07324

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({2-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)ETHYNYL]BENZYL}AMINO)-1,3-OXAZOL-2(3H)-ONE

$$$$


name: A94
definition_checksum: 12711024641fa94598e9a2dc3006f185
format: sdf
definition:
A94
  Mrv0541 02241213212D          

 27 29  0  0  0  0            999 V2000
   -3.8625   -1.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1981   -0.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7131   -0.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8927   -0.2939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0420   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3474   -2.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487    0.5460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517   -0.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4312   -0.5526    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5175   -1.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8975    2.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2301    1.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    1.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5649    1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949    0.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1796    0.6098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -0.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5453   -1.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742    0.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 11 13  2  0  0  0  0
 14 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07325

> <SMILES>
CC1=NC(N)=NC(CNS(=O)(=O)C2=CC(N\C=C3/CCOC3=O)=CC=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O4S/c1-11-7-14(22-17(18)21-11)10-20-27(24,25)15-4-2-3-13(8-15)19-9-12-5-6-26-16(12)23/h2-4,7-9,19-20H,5-6,10H2,1H3,(H2,18,21,22)/b12-9+

> <INCHI_KEY>
InChIKey=VCOKUBHAJVTVNG-FMIVXFBMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.628161213001235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
389.115774811

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
0.3714534350000003

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
389.429

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.930651242631932

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.694920412096405

> <JCHEM_PKA_STRONGEST_BASIC>
4.019434496113934

> <JCHEM_POLAR_SURFACE_AREA>
136.3

> <JCHEM_REFRACTIVITY>
101.70139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2-amino-6-methylpyrimidin-4-yl)methyl]-3-({[(3E)-2-oxooxolan-3-ylidene]methyl}amino)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07325

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2-AMINO-6-METHYLPYRIMIDIN-4-YL)METHYL]-3-{[(E)-(2-OXODIHYDROFURAN-3(2H)-YLIDENE)METHYL]AMINO}BENZENESULFONAMIDE

$$$$


name: A96
definition_checksum: 4afb47c0f4c4dc1ce01c0770e373e941
format: sdf
definition:
A96
  Mrv0541 02241213212D          

 30 33  0  0  0  0            999 V2000
    1.2412   -3.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -2.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -3.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -3.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -1.8370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412   -0.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2412    1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556    0.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9556   -0.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579   -0.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7429    0.2255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2579    0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   -0.5995    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    1.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6789    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9338    2.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748    2.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6367    3.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8916    4.3744    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521    3.8448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    3.3349    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07326

> <SMILES>
FC(F)(F)C1=CC(NC2=NOC3=C(C(=O)NC4=CN=CN=C4)C(Cl)=CC=C23)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H11ClF3N5O2/c20-14-5-4-13-16(15(14)18(29)27-12-7-24-9-25-8-12)30-28-17(13)26-11-3-1-2-10(6-11)19(21,22)23/h1-9H,(H,26,28)(H,27,29)

> <INCHI_KEY>
InChIKey=FEGRQUWSKADGSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.200096922888925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
433.055336943

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H11ClF3N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.041320004999999

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
433.771

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.317425714971321

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.753066189801272

> <JCHEM_PKA_STRONGEST_BASIC>
0.8287658243459816

> <JCHEM_POLAR_SURFACE_AREA>
92.94000000000001

> <JCHEM_REFRACTIVITY>
105.60370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-N-(pyrimidin-5-yl)-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzoxazole-7-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07326

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-chloro-N-pyrimidin-5-yl-3-{[3-(trifluoromethyl)phenyl]amino}-1,2-benzisoxazole-7-carboxamide

$$$$


name: AAA
definition_checksum: bfa04621bc18f63785606d1dedcef9ae
format: sdf
definition:
AAA
  Mrv0541 02241213212D          

 24 25  0  0  0  0            999 V2000
    1.3440    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    1.6524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -1.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3440   -2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6295    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850    0.4149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    0.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7994   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.2351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0850   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.8226    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9429    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284    1.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7994    1.6524    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2937   -0.2896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07327

> <SMILES>
[H][C@@](NC1=CC(C)=CC=C1C(C)=O)(C(N)=O)C1=C(Br)C=CC=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Br2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=FELUFXCUIYHAPB-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.9989061831586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
437.95785306

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16Br2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.3120682016666665

> <ALOGPS_LOGS>
-5.62

> <JCHEM_MASS>
440.129

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.009580206103998

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.16131438345081

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6677834036740737

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
99.20610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dibromophenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07327

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-ACETYL-5-METHYLANILINO)(2,6-DIBROMOPHENYL)ACETAMIDE

$$$$


name: AAF
definition_checksum: 6cb4334589d9e6dd8681d65829d1cea6
format: sdf
definition:
AAF
  Mrv0541 02241213212D          

 32 34  0  0  0  0            999 V2000
   -3.0458    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2253    0.3080    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8128    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    0.0305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2052   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -0.5319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6733   -0.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5307    0.8892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557    0.8892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6107    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    2.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2758    1.6739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8407    0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5093    0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238   -1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6611    0.3080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9383    0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672    0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -0.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3672   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -1.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7961   -2.4445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106   -2.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    0.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4299    0.3485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0906    0.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  7  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 30  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  8  1  0  0  0  0
  5 31  1  1  0  0  0
  6 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  6  0  0  0
 10 32  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07328

> <SMILES>
[H][C@]1(CNC(=O)NC2=CC=C(C=C2)C(=O)OC)CC[C@]([H])(N1)C(=O)N1CCC[C@@]1([H])CN

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O4/c1-29-19(27)13-4-6-14(7-5-13)24-20(28)22-12-15-8-9-17(23-15)18(26)25-10-2-3-16(25)11-21/h4-7,15-17,23H,2-3,8-12,21H2,1H3,(H2,22,24,28)/t15-,16+,17+/m1/s1

> <INCHI_KEY>
InChIKey=USDCNOQKDUFKRD-IKGGRYGDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.46860365908043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
403.221954441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
0.20465464266666575

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MASS>
403.4754

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.786930666750429

> <JCHEM_PKA_STRONGEST_BASIC>
9.447675303180004

> <JCHEM_POLAR_SURFACE_AREA>
125.79

> <JCHEM_REFRACTIVITY>
109.0618

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[({[(2R,5S)-5-{[(2S)-2-(aminomethyl)pyrrolidin-1-yl]carbonyl}pyrrolidin-2-yl]methyl}carbamoyl)amino]benzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07328

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL 4-{[({[(2R,5S)-5-{[(2S)-2-(AMINOMETHYL)PYRROLIDIN-1-YL]CARBONYL}PYRROLIDIN-2-YL]METHYL}AMINO)CARBONYL]AMINO}BENZOATE

$$$$


name: AAH
definition_checksum: 86dc23e42ead404d3ec316cac8c9d4f6
format: sdf
definition:
AAH
  Mrv0541 02241213212D          

 23 23  0  0  0  0            999 V2000
   -3.6356    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8255    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    1.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    1.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1757    1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9859    2.0272    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.5260    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559    2.8068    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.7453    1.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052    2.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9352    3.4304    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    2.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    3.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    4.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3951    1.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450    2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    2.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053    2.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8454    3.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5754    2.0272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07329

> <SMILES>
OC(=O)CCCCN(CC1=CC=C(C=C1)[N+]([O-])=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)

> <INCHI_KEY>
InChIKey=RWVBLRUMXIXUAR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
32.547258962836835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.092987484

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19N2O7P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
-0.38392650322378885

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MASS>
346.2729

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.21865046886944

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8051077161018485

> <JCHEM_PKA_STRONGEST_BASIC>
8.570702617267996

> <JCHEM_POLAR_SURFACE_AREA>
143.89000000000001

> <JCHEM_REFRACTIVITY>
82.6421

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(4-nitrophenyl)methyl](phosphonomethyl)amino}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07329

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[N-4'-NITROBENZYL-N-4'-CARBOXYBUTYLAMINO]METHYLPHOSPHONIC ACID

$$$$


name: AAI
definition_checksum: 0bd76660ca03cf3bb79beeb0e2556422
format: sdf
definition:
AAI
  Mrv0541 02241213212D          

 21 23  0  0  0  0            999 V2000
    1.1727    0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -0.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    0.7999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1567   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712   -1.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423   -1.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3477    0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023    0.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8898   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0648   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1273    0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    0.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
 10 11  1  0  0  0  0
 10  6  1  0  0  0  0
 12 10  2  0  0  0  0
 13 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07330

> <SMILES>
CCCN1CCC(CC1)C1=NC2=C(N1)C(=CC=C2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)

> <INCHI_KEY>
InChIKey=KXSIHXHEHABEJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.70333856790007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
286.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-propylpiperidin-4-yl)-1H-1,3-benzodiazole-7-carboxamide

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.2407532644591448

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MASS>
286.3721

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.085761556936081

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94548790752557

> <JCHEM_PKA_STRONGEST_BASIC>
9.564607669778622

> <JCHEM_POLAR_SURFACE_AREA>
75.01

> <JCHEM_REFRACTIVITY>
83.4865

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(1-propylpiperidin-4-yl)-3H-1,3-benzodiazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07330

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium

$$$$


name: AAN
definition_checksum: a21954e7ca58495e45c7d9c3c23ed7ae
format: sdf
definition:
AAN
  Mrv0541 02241213212D          

 13 13  0  0  0  0            999 V2000
    1.7401    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111   -0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -0.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1178   -0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.9745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5467   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -1.7995    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1178    0.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033    0.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    0.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401   -0.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07331

> <SMILES>
OC(=O)CC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11)

> <INCHI_KEY>
InChIKey=YBADLXQNJCMBKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.26938775574761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
181.037507717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-nitrophenyl)acetic acid

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5509782946666664

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
181.1455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0675888589048617

> <JCHEM_PKA_STRONGEST_BASIC>
-9.695921006974134

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
44.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-nitrophenylacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07331

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-NITROPHENYL)ACETIC ACID

$$$$


name: AAP
definition_checksum: c51839a7443fea3e5f1fce5d7dcd0f42
format: sdf
definition:
AAP
  Mrv0541 02241213212D          

 24 25  0  0  0  0            999 V2000
    1.0631   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.5185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7776   -0.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    0.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -1.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -2.9935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -2.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -1.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7776   -1.3435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -1.3435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658   -0.1060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3658    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486    1.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5093    1.1315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7948   -0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0631    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8543   -0.8105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  2 24  1  1  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07332

> <SMILES>
[H][C@@](NC1=C(C=CC(C)=C1)C(C)=O)(C(N)=O)C1=C(Cl)C=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H16Cl2N2O2/c1-9-6-7-11(10(2)22)14(8-9)21-16(17(20)23)15-12(18)4-3-5-13(15)19/h3-8,16,21H,1-2H3,(H2,20,23)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=CJPLEFFCVDQQFZ-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.79977383468731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
350.05888318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16Cl2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.9826523036666663

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MASS>
351.227

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.035362748398143

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133015894576957

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6929433128131333

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
93.57010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2-acetyl-5-methylphenyl)amino]-2-(2,6-dichlorophenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07332

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ALPHA-(2,6-DICHLOROPHENYL)-ALPHA-(2-ACETYL-5-METHYLANILINO)ACETAMIDE

$$$$


name: AAX
definition_checksum: 1191b92dfc4f8939e24b7903b96fbcde
format: sdf
definition:
AAX
  Mrv0541 02241213212D          

 34 38  0  0  0  0            999 V2000
   -1.4731   -1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -1.2362    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -1.2362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -2.0612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6001   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4251   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    1.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981    2.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837    2.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8692    1.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1547    0.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5990    1.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7385   -0.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715    0.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2769    0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -0.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4631    2.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137    3.6497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1342    3.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6191    3.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2835    2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  2  0  0  0  0
 29 34  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07333

> <SMILES>
COC1=CC=C(C=C1NC1=NC=C(O1)C1=CC(=CC=C1)C1=CN=CC=C1)S(=O)(=O)NCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H24N4O4S/c1-32-23-10-9-21(34(30,31)28-14-17-7-8-17)13-22(23)29-25-27-16-24(33-25)19-5-2-4-18(12-19)20-6-3-11-26-15-20/h2-6,9-13,15-17,28H,7-8,14H2,1H3,(H,27,29)

> <INCHI_KEY>
InChIKey=KRGKAARWVPUWSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.70591340507278

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
476.151825966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H24N4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
3.488705244666668

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
476.547

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.7107831923475

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.201003744320795

> <JCHEM_PKA_STRONGEST_BASIC>
4.719046567332516

> <JCHEM_POLAR_SURFACE_AREA>
106.35000000000001

> <JCHEM_REFRACTIVITY>
128.1797

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(cyclopropylmethyl)-4-methoxy-3-({5-[3-(pyridin-3-yl)phenyl]-1,3-oxazol-2-yl}amino)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07333

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(CYCLOPROPYLMETHYL)-4-(METHYLOXY)-3-({5-[3-(3-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-YL}AMINO)BENZENESULFONAMIDE

$$$$


name: AAZ
definition_checksum: 627713a1be02a0f966b7a92693c89f04
format: sdf
definition:
AAZ
  Mrv0541 02241213212D          

 31 34  0  0  0  0            999 V2000
    0.8208    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    3.1978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    3.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6458   -0.1022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3603   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9314    1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.7228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843   -0.5871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4506   -0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6805   -2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -2.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299   -3.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -2.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5010   -1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064   -2.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2913   -3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1118   -3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -2.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1420   -1.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07334

> <SMILES>
CCS(=O)(=O)C1=CC=C(OC)C(NC2=NC=C(O2)C2=CC=CC(=C2)C2=CC=CC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H21N3O4S/c1-3-31(27,28)18-10-11-21(29-2)20(14-18)26-23-25-15-22(30-23)17-8-6-7-16(13-17)19-9-4-5-12-24-19/h4-15H,3H2,1-2H3,(H,25,26)

> <INCHI_KEY>
InChIKey=HTIZPBXCJPQDEM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.21329447245603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
435.125276865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H21N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.613577176333334

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
435.496

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.287510283040216

> <JCHEM_PKA_STRONGEST_BASIC>
4.375597145259958

> <JCHEM_POLAR_SURFACE_AREA>
94.32000000000001

> <JCHEM_REFRACTIVITY>
117.48030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[5-(ethanesulfonyl)-2-methoxyphenyl]-5-[3-(pyridin-2-yl)phenyl]-1,3-oxazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07334

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[5-(ETHYLSULFONYL)-2-METHOXYPHENYL]-5-[3-(2-PYRIDINYL)PHENYL]-1,3-OXAZOL-2-AMINE

$$$$


name: ABJ
definition_checksum: 25cbf1743454114804f5c1a85a5b05a5
format: sdf
definition:
ABJ
  Mrv0541 02241213222D          

 20 22  0  0  0  0            999 V2000
   24.2880    9.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7360    9.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9290    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9909    8.3742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5060    7.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7756    8.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4900    8.5317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2045    8.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2045    7.2942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4900    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4900    6.0567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7756    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9909    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7360    6.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2880    5.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9290    6.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6741    5.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2261    4.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0331    4.8570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5851    4.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07335

> <SMILES>
CC(C)N1N=C(C2=C1N=CN=C2N)C1=CC=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15N5O/c1-8(2)19-14-11(13(15)16-7-17-14)12(18-19)9-4-3-5-10(20)6-9/h3-8,20H,1-2H3,(H2,15,16,17)

> <INCHI_KEY>
InChIKey=MWYBBCLGEHZSCP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.51165870438587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
269.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[4-amino-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl]phenol

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
2.1323603703333336

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MASS>
269.3018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.69997805833996

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.536134868792507

> <JCHEM_PKA_STRONGEST_BASIC>
6.58184022389914

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
88.8324

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{4-amino-1-isopropylpyrazolo[3,4-d]pyrimidin-3-yl}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07335

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[4-AMINO-1-(1-METHYLETHYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL]PHENOL

$$$$


name: ABO
definition_checksum: 73a8cd18e3c19db33b8a063d27e8437e
format: sdf
definition:
ABO
  Mrv0541 02241213222D          

 27 31  0  0  0  0            999 V2000
   -4.2659   -1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6528   -0.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8682   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2551   -0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6966   -1.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -2.5276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120   -2.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2989   -1.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4704   -0.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0289    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404   -0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4158    1.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6788    1.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    2.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9483    1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07336

> <SMILES>
COC1=CC(=CC=C1O)C1=CC2=C(C=C1)C(=NN2)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O2/c1-27-19-11-13(7-9-18(19)26)12-6-8-14-17(10-12)24-25-20(14)21-22-15-4-2-3-5-16(15)23-21/h2-11,26H,1H3,(H,22,23)(H,24,25)

> <INCHI_KEY>
InChIKey=GYPHGCGOSZJXOT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.242166343342035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
356.127325776

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(1H-1,3-benzodiazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.1791752209999995

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
356.3773

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.299475180964771

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.659212236992841

> <JCHEM_PKA_STRONGEST_BASIC>
3.9363641593262524

> <JCHEM_POLAR_SURFACE_AREA>
86.82000000000001

> <JCHEM_REFRACTIVITY>
113.29350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(1H-1,3-benzodiazol-2-yl)-1H-indazol-6-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07336

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(1H-BENZIMIDAZOL-2-YL)-1H-INDAZOL-6-YL]-2-METHOXYPHENOL

$$$$


name: ABZ
definition_checksum: 027a330d49004cbd9e91514ba6ed9366
format: sdf
definition:
ABZ
  Mrv0541 02241213222D          

 27 30  0  0  0  0            999 V2000
    1.7414    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    0.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    2.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7414    3.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559    1.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0269   -0.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125   -1.8542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -0.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020    0.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4020   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1165   -1.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5454   -3.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599   -3.9167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    1.4458    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8 27  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07337

> <SMILES>
NC1=NC(CC2=C3C=CNC3=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14ClN7/c20-15-5-6-16-13(7-8-23-16)14(15)9-17-25-18(22)27-19(26-17)24-12-3-1-11(10-21)2-4-12/h1-8,23H,9H2,(H3,22,24,25,26,27)

> <INCHI_KEY>
InChIKey=SOKOHDQTKSROQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.739690238082126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
375.09992119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H14ClN7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.424715774333333

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
375.814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.182079968551783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.387548916551971

> <JCHEM_PKA_STRONGEST_BASIC>
5.077185448069131

> <JCHEM_POLAR_SURFACE_AREA>
116.30000000000001

> <JCHEM_REFRACTIVITY>
106.55940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({4-amino-6-[(5-chloro-1H-indol-4-yl)methyl]-1,3,5-triazin-2-yl}amino)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07337

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-AMINO-6-(5-CHLORO-1H-INDOL-4-YLMETHYL)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

$$$$


name: ACJ
definition_checksum: b69cb265d0c88f3dad7dce4c68da4868
format: sdf
definition:
ACJ
  Mrv0541 02241213222D          

 24 25  0  0  0  0            999 V2000
   -3.1834    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690    1.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0400    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -0.7351    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0400   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   -0.3226    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3256   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    0.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4690   -1.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8179    0.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1034   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5323   -0.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889   -0.7351    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8179   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2468   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613   -1.1476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8343   -1.4495    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6593   -0.0206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07338

> <SMILES>
OC(=O)C1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)

> <INCHI_KEY>
InChIKey=NUFNQYOELLVIPL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.436723023977628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
360.996484661

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H7ClF3NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.552993254333333

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MASS>
361.657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0306774571810915

> <JCHEM_PKA_STRONGEST_BASIC>
-9.073820852743893

> <JCHEM_POLAR_SURFACE_AREA>
92.35

> <JCHEM_REFRACTIVITY>
77.65820000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acifluorfen

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07338

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[2-CHLORO-4-(TRIFLUOROMETHYL)PHENOXY]-2-NITROBENZOIC ACID

$$$$


name: AD1
definition_checksum: bc8298febae1cec3194445eb8864f390
format: sdf
definition:
AD1
  Mrv0541 02241213222D          

 14 15  0  0  0  0            999 V2000
   -1.4651    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.6615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2351   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479   -0.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955    0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802    0.6734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2351    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5569    0.7647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  1  0  0  0  0
  4 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  6  0  0  0
 12 13  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07339

> <SMILES>
[H][C@@]1(O)CN(C)C2=CC(=O)C(=O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3/t9-/m1/s1

> <INCHI_KEY>
InChIKey=RPHLQSHHTJORHI-SECBINFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.393225736686343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.058243159

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-1-methyl-2,3,5,6-tetrahydro-1H-indole-5,6-dione

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.31307499066666655

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MASS>
179.1727

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.092155606364603

> <JCHEM_PKA_STRONGEST_BASIC>
3.875910778309595

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
48.556000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07339

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione

$$$$


name: AD5
definition_checksum: ed5a6c73425aeae2a0050fb4c9cc7e9a
format: sdf
definition:
AD5
  Mrv0541 02241213222D          

 29 33  0  0  0  0            999 V2000
    4.3794    2.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    3.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    4.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    3.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    2.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083    2.3728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083    1.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228    1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    1.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    1.3902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8243    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3092    0.0554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8083   -0.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228    0.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373   -0.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373   -0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228   -1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373   -3.4022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517   -4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2373   -5.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228   -4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5228   -3.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07340

> <SMILES>
C1CCC(CC1)NC1=C2N=CNC2=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N7O/c1-2-4-15(5-3-1)24-20-18-19(23-14-22-18)26-21(27-20)25-16-6-8-17(9-7-16)28-10-12-29-13-11-28/h6-9,14-15H,1-5,10-13H2,(H3,22,23,24,25,26,27)

> <INCHI_KEY>
InChIKey=ZFLJHSQHILSNCM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.46174224559559

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
393.227708521

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-N-cyclohexyl-2-N-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.578217087333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
393.4854

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.446226146676707

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.710073765656398

> <JCHEM_PKA_STRONGEST_BASIC>
4.5535854633244925

> <JCHEM_POLAR_SURFACE_AREA>
90.99000000000001

> <JCHEM_REFRACTIVITY>
115.04219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-N-cyclohexyl-2-N-[4-(morpholin-4-yl)phenyl]-9H-purine-2,6-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07340

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~6~-cyclohexyl-N~2~-(4-morpholin-4-ylphenyl)-9H-purine-2,6-diamine

$$$$


name: AD7
definition_checksum: 68abaeba19f673d518d8a6b11001884b
format: sdf
definition:
AD7
  Mrv0541 02241213222D          

 38 39  0  0  0  0            999 V2000
    4.9880   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2735   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5590   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8446   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1301   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4156   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7012   -0.1407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0133   -1.3782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -1.7907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7278   -2.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -3.0282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.3782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1567   -1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1567   -0.1407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278   -0.1407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7278    0.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    1.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1567    0.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    1.9218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1567    2.3343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1567    3.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.9218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5857    2.3343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    1.0968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5857    0.6843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -0.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924   -0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221   -2.0827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.9622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9480   -0.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2221    0.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423    0.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    2.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    2.5057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712    0.5128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4169   -0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 29  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 13  1  0  0  0  0
 10 30  1  1  0  0  0
 11 12  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 31  1  1  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 32  1  1  0  0  0
 17 18  1  1  0  0  0
 17 33  1  6  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 35  1  1  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 24 36  1  1  0  0  0
 26 27  1  6  0  0  0
 26 37  1  1  0  0  0
 28 38  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07341

> <SMILES>
[H][C@]1(O)C[C@]([H])(O[C@]2([H])[C@@]([H])(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]2([H])OCCCCCCCC)O[C@@]([H])(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C20H39NO8/c1-3-4-5-6-7-8-9-26-20-19(16(21)18(25)14(11-22)28-20)29-15-10-13(23)17(24)12(2)27-15/h12-20,22-25H,3-11,21H2,1-2H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+/m0/s1

> <INCHI_KEY>
InChIKey=GHTLMVRROQXELT-HTYYFBMYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70713025385036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
421.267567229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H39NO8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.882591547666666

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MASS>
421.5256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.57875162960854

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.96297655007719

> <JCHEM_PKA_STRONGEST_BASIC>
8.700317778417814

> <JCHEM_POLAR_SURFACE_AREA>
143.86

> <JCHEM_REFRACTIVITY>
103.96860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,6S)-6-{[(2R,3R,4S,5R,6R)-4-amino-5-hydroxy-6-(hydroxymethyl)-2-(octyloxy)oxan-3-yl]oxy}-2-methyloxane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07341

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
octyl 3-amino-3-deoxy-2-O-(2,6-dideoxy-alpha-L-lyxo-hexopyranosyl)-beta-D-galactopyranoside

$$$$


name: AD8
definition_checksum: 06df64e4857a10cb7e7b43fe3475541d
format: sdf
definition:
AD8
  Mrv0541 02241213222D          

 21 24  0  0  0  0            999 V2000
    0.0218   -1.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6457   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3907   -2.9493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4343   -2.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6892   -2.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -0.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4072   -0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    0.3827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4282    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    0.7993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2433    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.9204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9788    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9788    0.7993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0568    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    2.5043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5433    0.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  9  7  1  6  0  0  0
  8  7  2  0  0  0  0
 18 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10  9  1  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 17 16  1  0  0  0  0
 13 19  1  1  0  0  0
 14 13  1  0  0  0  0
 16 15  1  0  0  0  0
 16 20  1  6  0  0  0
 13 15  1  0  0  0  0
  9 11  1  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07342

> <SMILES>
[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)CN1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15-

> <INCHI_KEY>
InChIKey=BBCQJSMDKDHVKG-BVMXXOESSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.89961290866561

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
244.157563272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.489182693

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
244.3321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.920384367315474

> <JCHEM_PKA_STRONGEST_BASIC>
6.728210724157628

> <JCHEM_POLAR_SURFACE_AREA>
34.89

> <JCHEM_REFRACTIVITY>
69.2898

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(adamantan-1-yl)-2-(imidazol-1-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07342

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone

$$$$


name: ADB
definition_checksum: 806e0cde4fe817a9f442cd2cc6ce7d5f
format: sdf
definition:
ADB
  Mrv0541 02241213222D          

 25 27  0  0  0  0            999 V2000
   -1.6217   -1.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -1.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.8802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6217   -3.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3362   -2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506   -1.8802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    0.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    0.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928    1.4198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    0.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1928   -1.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5217    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9507    1.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362    1.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6651    3.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796    3.4823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07343

> <SMILES>
NC1=NC(OC2=C(Cl)C=CC=C2Cl)=NC(NC2=CC=C(C=C2)C#N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H10Cl2N6O/c17-11-2-1-3-12(18)13(11)25-16-23-14(20)22-15(24-16)21-10-6-4-9(8-19)5-7-10/h1-7H,(H3,20,21,22,23,24)

> <INCHI_KEY>
InChIKey=NFNNMVVXXITVGD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.36318904544575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.029314386

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H10Cl2N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
5.0675626283333335

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
373.196

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.038139055774757

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.904839541909118

> <JCHEM_PKA_STRONGEST_BASIC>
3.217453628880135

> <JCHEM_POLAR_SURFACE_AREA>
109.74000000000001

> <JCHEM_REFRACTIVITY>
97.11820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-amino-6-(2,6-dichlorophenoxy)-1,3,5-triazin-2-yl]amino}benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07343

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-[1,3,5]TRIAZIN-2-YLAMINO]-BENZONITRILE

$$$$


name: AE4
definition_checksum: d30ca584fe9deaf6ee6432246c79e767
format: sdf
definition:
AE4
  Mrv0541 02241213222D          

 18 17  0  0  0  0            999 V2000
   -6.0308   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6017   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8872    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1727   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0292    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1145   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4016   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07344

> <SMILES>
CCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O6/c1-2-14-5-6-16-9-10-18-12-11-17-8-7-15-4-3-13/h13H,2-12H2,1H3

> <INCHI_KEY>
InChIKey=NJRFAMBTWHGSDE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.491961208999435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
266.172938564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H26O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12,15-pentaoxaheptadecan-1-ol

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.3966466556666667

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
266.3312

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
68.22740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12,15-pentaoxaheptadecan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07344

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6,9,12,15-PENTAOXAHEPTADECAN-1-OL

$$$$


name: AED
definition_checksum: f212c8fae771d35d9742e06b12d5b3af
format: sdf
definition:
AED
  Mrv0541 02241213222D          

 16 17  0  0  0  0            999 V2000
   -0.8034   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.7094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5179    2.8281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0889   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0545   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400   -2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07345

> <SMILES>
NCCC1=CC=C(O)C(=C1)C1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2

> <INCHI_KEY>
InChIKey=DOCCSEDGBYCYLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.34194811691106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
219.162314299

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)-2-cyclohexylphenol

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.9012850733052487

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
219.3226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.768760053719905

> <JCHEM_PKA_STRONGEST_BASIC>
9.761871379225692

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
67.4589

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminoethyl)-2-cyclohexylphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07345

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethyl)-2-cyclohexylphenol

$$$$


name: AEH
definition_checksum: 4382ad2739a72cd216215138bbadfda9
format: sdf
definition:
AEH
  Mrv0541 02241213222D          

 12 12  0  0  0  0            999 V2000
   -1.6789    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3933   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6080    0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6789   -1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4646   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  2  0  0  0  0
  2 11  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07346

> <SMILES>
CCC1=CC(CCN)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3

> <INCHI_KEY>
InChIKey=LDAFQVRTSOETPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.28070115508754

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)-2-ethylphenol

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.7144964418780095

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.63554392109155

> <JCHEM_PKA_STRONGEST_BASIC>
9.738266626874958

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
50.9095

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-aminoethyl)-2-ethylphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07346

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-aminoethyl)-2-ethylphenol

$$$$


name: AES
definition_checksum: 7cefde2ae6b77ed66fcc7313a254f48d
format: sdf
definition:
AES
  Mrv0541 02241213222D          

 13 13  0  0  0  0            999 V2000
    1.3137   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -1.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -2.1960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992   -3.0210    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -2.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1152   -0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    1.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    1.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3137    2.3415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07347

> <SMILES>
NCCC1=CC=C(C=C1)S(F)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2

> <INCHI_KEY>
InChIKey=MGSKVZWGBWPBTF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.277608549869335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
203.041627464

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10FNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1-sulfonyl fluoride

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.0463892376666664

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MASS>
203.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.279406117625227

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
48.845600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aebsf

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07347

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE

$$$$


name: AFB
definition_checksum: bd0f8c879f7fedbdce8e2226c9d45def
format: sdf
definition:
AFB
  Mrv0541 02241213222D          

 25 26  0  0  0  0            999 V2000
   -2.2885   -0.5103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -0.7069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8572   -0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1754   -1.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3527   -1.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1560   -0.6089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6362   -0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8329    0.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6251    0.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3033    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3582   -0.7610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1345   -1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6759   -1.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229   -2.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -2.6751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6306   -2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351   -1.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2429   -1.9811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0462   -2.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -0.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -0.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -0.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3178   -2.1441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  6  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  1  0  0  0
  6  7  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 24  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 25  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07348

> <SMILES>
[H][C@]1(O)C[C@@]2([H])\C=C\CCC[C@]([H])(C)OC(=O)\C=C\[C@@]([H])(O)[C@]2([H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24O4/c1-11-5-3-2-4-6-12-9-13(17)10-14(12)15(18)7-8-16(19)20-11/h4,6-8,11-15,17-18H,2-3,5,9-10H2,1H3/b6-4+,8-7+/t11-,12+,13-,14+,15+/m0/s1

> <INCHI_KEY>
InChIKey=KQNZDYYTLMIZCT-KQPMLPITSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.847478418940256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
280.167459256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6S,11aS,13S,14aR)-1,13-dihydroxy-6-methyl-1H,4H,6H,7H,8H,9H,11aH,12H,13H,14H,14aH-cyclopenta[f]oxacyclotridecan-4-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.007215907666666

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
280.3594

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.306711740416187

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.419292983069475

> <JCHEM_PKA_STRONGEST_BASIC>
-2.699627942028208

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
78.7488

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brefeldin A

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07348

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6,7,8,9,11A,12,13,14,14A-DECAHYDRO-1,13-DIHYDROXY-6-METHYL-4H-CYCLOPENT[F]OXACYCLOTRIDECIN-4-ONE

$$$$


name: AGA
definition_checksum: bfedca6f2d1703df578781919882c0c3
format: sdf
definition:
AGA
  Mrv0541 02241213222D          

 32 31  0  0  0  0            999 V2000
   -6.2184    0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4724    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7942    1.1118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8621    1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0483    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6242    0.8769    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9766    0.1309    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2718    1.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701    1.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2001    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541    0.6419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3863   -0.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597   -0.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -1.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507   -1.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1734   -1.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872   -2.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2240    1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9700    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0378   -0.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6481    1.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    0.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0722    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964    1.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9205    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3222    1.3612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9341    0.3094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 31  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  2  0  0  0  0
  6  9  1  1  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  1  0  0  0
 12 32  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  CHG  1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07349

> <SMILES>
[H][C@](O)(CO)CO[P@@]([O-])(=O)OC[C@@]([H])(COC(=O)CCCC)OC(=O)CCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1

> <INCHI_KEY>
InChIKey=UQSXQYRZHMGKIE-DLBZAZTESA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.57159459177154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
455.204608884

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C19H36O10P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-{[(R)-((2S)-2,3-dihydroxypropyl phosphonato)]oxy}-3-(pentanoyloxy)propan-2-yl octanoate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.4902468843333327

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
455.4569

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.641245576372423

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8907737771908426

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9689647678483633

> <JCHEM_POLAR_SURFACE_AREA>
151.65

> <JCHEM_REFRACTIVITY>
106.7682

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-{[(R)-((2S)-2,3-dihydroxypropyl phosphonato)]oxy}-3-(pentanoyloxy)propan-2-yl octanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PENTANOYLOXY)METHYL]ETHYL OCTANOATE

$$$$


name: AGE
definition_checksum: 3f09c2f3fcd07e49206a122ccd4c70e4
format: sdf
definition:
AGE
  Mrv0541 02241213222D          

 21 22  0  0  0  0            999 V2000
    0.4025    1.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7702   -2.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    0.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4648   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8004   -1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6208   -0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4238    1.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -1.2238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1058   -1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9497   -2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4950   -0.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0100    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4025    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0699    0.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150    0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8545    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676    0.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  1  0  0  0  0
  6  5  2  0  0  0  0
  8 21  2  0  0  0  0
 10  6  1  0  0  0  0
 11  4  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 14 13  1  0  0  0  0
 14 18  1  0  0  0  0
 15  1  1  0  0  0  0
 15 14  2  0  0  0  0
 16  1  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  3  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07350

> <SMILES>
CN1C=C(C=C1\C=C\C(=O)NO)C(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2O3/c1-18-11-13(10-14(18)7-8-16(20)17-21)15(19)9-12-5-3-2-4-6-12/h2-8,10-11,21H,9H2,1H3,(H,17,20)/b8-7+

> <INCHI_KEY>
InChIKey=UFQOXIMRSMFQRI-BQYQJAHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.183728696074404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
284.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-hydroxy-3-[1-methyl-4-(2-phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.9415105593333335

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MASS>
284.3098

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.067772068661395

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.52245932377945

> <JCHEM_PKA_STRONGEST_BASIC>
-5.184792504515461

> <JCHEM_POLAR_SURFACE_AREA>
71.33

> <JCHEM_REFRACTIVITY>
81.3044

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-hydroxy-3-[1-methyl-4-(2-phenylacetyl)pyrrol-2-yl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07350

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-N-hydroxy-3-[1-methyl-4-(phenylacetyl)-1H-pyrrol-2-yl]prop-2-enamide

$$$$


name: AGF
definition_checksum: df7af57fae3d019980b9f6c0503679dd
format: sdf
definition:
AGF
  Mrv0541 02241213222D          

 34 35  0  0  0  0            999 V2000
   -2.5427    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2997    0.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193    0.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8139   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3817    0.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5710   -0.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388    0.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2334   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4607   -0.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5554   -0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1232    0.4316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0285    1.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802    0.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9588   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.2677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    0.1038    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0437   -0.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.8609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1354   -0.0601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0407   -0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7032   -1.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2837   -1.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8924    0.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5549   -0.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    0.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4602   -1.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -0.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1227   -1.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798   -1.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5873    0.6637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -0.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 15  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 33  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  6  0  0  0
 18 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 26  1  0  0  0  0
 22 34  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07351

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)NC[P@](O)(=O)O[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1

> <INCHI_KEY>
InChIKey=ICACWKLCNCPHAM-YJBOKZPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.9625980797498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
464.134852298

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H25N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[({[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]methyl}(hydroxy)phosphoryl)oxy]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.2248669113333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
464.4056

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9710901803343077

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8955149500205755

> <JCHEM_PKA_STRONGEST_BASIC>
-5.106663554379264

> <JCHEM_POLAR_SURFACE_AREA>
151.26

> <JCHEM_REFRACTIVITY>
113.1527

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]methyl(hydroxy)phosphoryl}oxy)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07351

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-(((1R)-((N-(PHENYL-METHOXY-CARBONYL)-ALANYL)-AMINO)METHYL)HYDROXYPHOSPHINYL)3-L-PHENYLLACTATE

$$$$


name: AGI
definition_checksum: 97ce5b5336f8992719f9eb335004770a
format: sdf
definition:
AGI
  Mrv0541 02241213222D          

 20 22  0  0  0  0            999 V2000
   -1.9323   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6467    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3612    1.5723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9323    1.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    1.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2178    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5033   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2111   -2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401    0.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0690    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3545   -0.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6401   -2.1402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07352

> <SMILES>
OC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

> <INCHI_KEY>
InChIKey=KZNIFHPLKGYRTM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.782868838962248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
2.706689133666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.629799152740011

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.6343262888673715

> <JCHEM_PKA_STRONGEST_BASIC>
-5.174527091489293

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
72.9139

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chamomile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07352

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one

$$$$


name: AHT
definition_checksum: db88735638b733b13a8e76ef6c5b913a
format: sdf
definition:
AHT
  Mrv0541 02241213222D          

 17 17  0  0  0  0            999 V2000
   -0.4334   -0.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334    0.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1479    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2810    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100    0.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7100   -1.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389   -1.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8624    0.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    0.4991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2913    0.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768    1.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -0.2054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5768   -0.0849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  1  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 17  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07353

> <SMILES>
[H][C@](N)(O)CC[C@@]([H])(N)CC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2/c12-9(3-6-11(13)15)7-8-1-4-10(14)5-2-8/h1-2,4-5,9,11,14-15H,3,6-7,12-13H2/t9-,11+/m1/s1

> <INCHI_KEY>
InChIKey=VTBBVHAOBBELOH-KOLCDFICSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.5817381068199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
210.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H18N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol

> <ALOGPS_LOGP>
-0.82

> <JCHEM_LOGP>
-0.14418769769072345

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MASS>
210.2728

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
14.303689970114508

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.424070922553645

> <JCHEM_PKA_STRONGEST_BASIC>
9.778116833010309

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
59.537600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,5S)-2,5-diamino-5-hydroxypentyl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07353

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,5-DIAMINO-5-HYDROXY-PENTYL)-PHENOL

$$$$


name: AI3
definition_checksum: 0f6fa9dcc22af5cf8aaae94ce17bee28
format: sdf
definition:
AI3
  Mrv0541 02241213222D          

 24 28  0  0  0  0            999 V2000
    1.1546    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -1.4808    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5908   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871   -0.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07354

> <SMILES>
COC1=C(OC)C=C2C3=C([NH+]=CC2=C1)C1=C(C3)C=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1

> <INCHI_KEY>
InChIKey=LXDREMZQGAILJU-UHFFFAOYSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.286175136445884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.107933005

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C19H16NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2(10),3,8,13,15,17,19-octaen-20-ium

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
3.204564980666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MASS>
322.3346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.51520028159764

> <JCHEM_PKA_STRONGEST_BASIC>
5.436536828247308

> <JCHEM_POLAR_SURFACE_AREA>
51.06

> <JCHEM_REFRACTIVITY>
88.99620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2(10),3,8,13,15,17,19-octaen-20-ium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM

$$$$


name: AI7
definition_checksum: 61cde403905e3c491ab5f61715ebb2f8
format: sdf
definition:
AI7
  Mrv0541 02241213222D          

 17 17  0  0  0  0            999 V2000
   -4.1279   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279   -3.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8734   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2700   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9845   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5879   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4134   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1590   -1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5555   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8423   -1.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2713   -1.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6989   -1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5568   -0.7502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  3 14  1  0  0  0  0
  4 12  1  0  0  0  0
  4 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 16  1  0  0  0  0
 13 12  1  0  0  0  0
 14  1  2  0  0  0  0
 15  5  2  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07355

> <SMILES>
CCCCCCCOC1=CC=CC(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O3/c1-2-3-4-5-6-10-17-13-9-7-8-12(11-13)14(15)16/h7-9,11H,2-6,10H2,1H3,(H,15,16)

> <INCHI_KEY>
InChIKey=FOFZVIUYGPBWLV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.599463759256935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
236.141244506

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(heptyloxy)benzoic acid

> <ALOGPS_LOGP>
4.44

> <JCHEM_LOGP>
4.1307624679999995

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MASS>
236.3068

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8385627591653027

> <JCHEM_PKA_STRONGEST_BASIC>
-4.850097196843326

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.454

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(heptyloxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07355

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(heptyloxy)benzoic acid

$$$$


name: AIA
definition_checksum: 0d2251a411b9eb9aed5a216cfec78eca
format: sdf
definition:
AIA
  Mrv0541 02241213222D          

 21 22  0  0  0  0            999 V2000
    1.5130    0.6759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1005   -0.5937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0610    0.4459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1805    0.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    1.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9255   -0.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6156   -1.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -0.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8456    0.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1106    1.2529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5130    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9512   -2.0148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3806   -0.9131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6716    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4167    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0333    0.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3656   -1.1139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6735    0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  1  9  1  0  0  0  0
  1 19  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  9  1  0  0  0  0
  2 20  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  3  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 21  1  6  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07356

> <SMILES>
[H][C@](N)(C1CCCC1)C(=O)N1[C@]([H])(CN)CC[C@]1([H])C#C

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N3O/c1-2-11-7-8-12(9-15)17(11)14(18)13(16)10-5-3-4-6-10/h1,10-13H,3-9,15-16H2/t11-,12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=XYVMJMYCUZCIPB-AVGNSLFASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.33744532134026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.184112373

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethan-1-one

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.3310356956666664

> <ALOGPS_LOGS>
-3.18

> <JCHEM_MASS>
249.3519

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.256474114483312

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
70.91969999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-1-[(2S,5R)-2-(aminomethyl)-5-ethynylpyrrolidin-1-yl]-2-cyclopentylethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07356

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-ETHYNYLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE

$$$$


name: AIG
definition_checksum: f9797a6cc9c53c56642a8fd5fdf7ee63
format: sdf
definition:
AIG
  Mrv0541 02241213222D          

 23 23  0  0  0  0            999 V2000
   -0.9189    0.2461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2045    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -0.5789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2045   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -0.9914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3479   -0.5789    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0624   -0.9914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479    0.2461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6334    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0624    1.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6334   -1.8164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9389    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6534    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    0.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439    0.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3439   -0.4775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -1.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3479   -1.1628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536   -0.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 20  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 21  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 22  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 23  1  6  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07357

> <SMILES>
[H][C@]1(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H25NO5/c1-2-3-4-5-6-17-12-11(16)9(13)10(15)8(7-14)18-12/h8-12,14-16H,2-7,13H2,1H3/t8-,9+,10+,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=MSXUDXAZMKOOST-YBXAARCKSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.366695683738932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
263.173272915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H25NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

> <ALOGPS_LOGP>
-0.48

> <JCHEM_LOGP>
-0.18325816633333292

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MASS>
263.3306

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.592715883288779

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.674377720751831

> <JCHEM_PKA_STRONGEST_BASIC>
8.811733713140699

> <JCHEM_POLAR_SURFACE_AREA>
105.17

> <JCHEM_REFRACTIVITY>
65.4077

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-4-amino-2-(hexyloxy)-6-(hydroxymethyl)oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-AMINO-2-HEXYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL

$$$$


name: AJB
definition_checksum: b2ba03b862cdd3081d3b667e5d366521
format: sdf
definition:
AJB
  Mrv0541 02241213222D          

 23 25  0  0  0  0            999 V2000
   -1.8701    0.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6382    3.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -3.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3056    2.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -2.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    2.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -3.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5345   -0.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257    1.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    1.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    1.5004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9433   -2.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0507    1.9092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884   -2.1817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7407    1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -2.9663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9707    2.6938    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3785   -1.5143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  5  2  0  0  0  0
  3 22  1  0  0  0  0
  4 16  2  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 22  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07358

> <SMILES>
CN1C=NN=C1SC1=CC=C(N)C(=C1)C(=O)NC1=NC(C)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)

> <INCHI_KEY>
InChIKey=JEBOJMQHVUEKBE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.05690212836799

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
346.06705048

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N6OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.3783714729999996

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
346.431

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.03946657360231

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.569858859128097

> <JCHEM_PKA_STRONGEST_BASIC>
1.9843715799311754

> <JCHEM_POLAR_SURFACE_AREA>
98.72

> <JCHEM_REFRACTIVITY>
95.79019999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07358

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide

$$$$


name: AJI
definition_checksum: ee73944670f654015c7e11fd90cd6b58
format: sdf
definition:
AJI
  Mrv0541 02241213232D          

 30 33  0  0  0  0            999 V2000
   -3.3063    2.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7350   -3.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    0.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6540   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3185   -1.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8542    2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8775   -2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5216    2.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9661    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3251    0.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1691    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -1.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -2.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1363    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638   -2.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667    1.2171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131   -0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2101   -1.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    0.5497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0706   -3.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    1.3896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7866    1.1533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1868    2.0017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5047    0.8084    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -2.2063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
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  3  5  2  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 28  1  0  0  0  0
 10 20  2  0  0  0  0
 10 25  1  0  0  0  0
 11 21  1  0  0  0  0
 12 27  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 22  2  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  2  0  0  0  0
 17 24  1  0  0  0  0
 17 28  1  0  0  0  0
 18 23  2  0  0  0  0
 18 25  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07359

> <SMILES>
CN1C=NN=C1SC1=NC(C(=O)NC2=NC(C)=CS2)=C(SC2=CC=C(F)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)

> <INCHI_KEY>
InChIKey=SJTQKYKXCYVFHX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.43855195418736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
458.045349407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15FN6OS3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
4.651384255666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
458.555

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.196992132979812

> <JCHEM_PKA_STRONGEST_BASIC>
1.734906491094003

> <JCHEM_POLAR_SURFACE_AREA>
85.59

> <JCHEM_REFRACTIVITY>
121.77489999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(4-fluorophenyl)sulfanyl]-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)pyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07359

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide

$$$$


name: AK1
definition_checksum: 4324f6241c21db963e9a0e22264a9485
format: sdf
definition:
AK1
  Mrv0541 02241213232D          

 31 34  0  0  0  0            999 V2000
   -0.6406    1.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1131    0.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6676   -5.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8170   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8240   -3.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4814   -2.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    1.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6308   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    3.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    3.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275    4.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    4.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    4.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0032   -5.8987    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    0.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0268    0.0435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    4.9890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420    2.5140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565    3.7515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429    3.4966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861   -5.4806    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -4.8094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320   -4.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884   -4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -2.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9663   -2.3028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1157   -0.8817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897   -1.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 19  1  0  0  0  0
  2  7  1  0  0  0  0
  3 24  1  0  0  0  0
  3 26  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  2  0  0  0  0
  4 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  8 31  2  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 10 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 20  2  0  0  0  0
 12 23  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16  3  1  0  0  0  0
 17  1  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 13  1  0  0  0  0
 22 10  2  0  0  0  0
 26 27  2  0  0  0  0
 27  5  1  0  0  0  0
 28  5  2  0  0  0  0
 29  6  1  0  0  0  0
 29  8  1  0  0  0  0
 30  8  1  0  0  0  0
 30 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07360

> <SMILES>
FC(F)(F)C1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15F3N6OS2/c20-19(21,22)11-2-1-3-12(8-11)27-17(29)28-18-24-9-13(31-18)4-6-23-16-15-14(5-7-30-15)25-10-26-16/h1-3,5,7-10H,4,6H2,(H,23,25,26)(H2,24,27,28,29)

> <INCHI_KEY>
InChIKey=JJHXPDTVQKWKHA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.764920005103605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
464.070085127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15F3N6OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.890720589666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
464.487

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.356185469591924

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.16502974419949

> <JCHEM_PKA_STRONGEST_BASIC>
3.8610479171809584

> <JCHEM_POLAR_SURFACE_AREA>
91.83000000000001

> <JCHEM_REFRACTIVITY>
116.10999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-1-[3-(trifluoromethyl)phenyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}-3-[3-(trifluoromethyl)phenyl]urea

$$$$


name: AK2
definition_checksum: c8be629d3f44cc077909a49d6d19dc73
format: sdf
definition:
AK2
  Mrv0541 02241213232D          

 28 31  0  0  0  0            999 V2000
    0.1570   -3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -3.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8281   -4.8243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9775   -3.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3830    0.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    1.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0300    3.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    2.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604    3.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637   -5.5780    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0076   -4.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4624   -2.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -1.8959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.3147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887    0.1535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692   -0.3895    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    2.0810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    3.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0460    4.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5451    3.0636    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  2  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5 19  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  2  0  0  0  0
 10  8  1  0  0  0  0
 11 15  1  0  0  0  0
 12 11  2  0  0  0  0
 14 26  2  0  0  0  0
 15 27  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 18  3  2  0  0  0  0
 20 19  1  0  0  0  0
 20 22  1  0  0  0  0
 21 20  2  0  0  0  0
 24  7  1  0  0  0  0
 24  9  1  0  0  0  0
 25 10  1  0  0  0  0
 25 14  1  0  0  0  0
 26 13  1  0  0  0  0
 27 13  2  0  0  0  0
 28 12  1  0  0  0  0
 28 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07361

> <SMILES>
ClC1=CC=CC(NC(=O)NC2=NC=C(CCNC3=NC=NC4=C3SC=C4)S2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN6OS2/c19-11-2-1-3-12(8-11)24-17(26)25-18-21-9-13(28-18)4-6-20-16-15-14(5-7-27-15)22-10-23-16/h1-3,5,7-10H,4,6H2,(H,20,22,23)(H2,21,24,25,26)

> <INCHI_KEY>
InChIKey=FAYAUAZLLLJJGH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35022315722205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
430.043728219

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15ClN6OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-3-{5-[2-({thieno[3,2-d]pyrimidin-4-yl}amino)ethyl]-1,3-thiazol-2-yl}urea

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.616916784333333

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
430.934

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.340717572632705

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.162863610533655

> <JCHEM_PKA_STRONGEST_BASIC>
3.861047915664127

> <JCHEM_POLAR_SURFACE_AREA>
91.83

> <JCHEM_REFRACTIVITY>
114.94109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chlorophenyl)-3-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07361

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(3-chlorophenyl)-3-{5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl}urea

$$$$


name: AK3
definition_checksum: e0aa7744e25f77350f50c6952572a307
format: sdf
definition:
AK3
  Mrv0541 02241213232D          

 32 35  0  0  0  0            999 V2000
   -3.1889   -4.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1889   -2.7201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    3.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    3.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5854    2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -3.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4042   -2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    1.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324    0.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608   -0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4928   -0.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -1.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7716    4.9316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.7330    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4438   -1.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -3.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -4.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9753   -2.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6898   -1.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4361    4.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897    3.8423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    4.5134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9445    2.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1240    2.4981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2733    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9679    1.6582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  2  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4 25  1  0  0  0  0
  5 28  2  0  0  0  0
  6 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  2  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  2  0  0  0  0
  9 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  2  0  0  0  0
 11 32  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07362

> <SMILES>
CN1N=CC2=C1C(NCCC1=CN=C(NC(=O)NC3=CC=CC(=C3)C(F)(F)F)S1)=NC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17F3N8OS/c1-30-15-14(9-27-30)25-10-26-16(15)23-6-5-13-8-24-18(32-13)29-17(31)28-12-4-2-3-11(7-12)19(20,21)22/h2-4,7-10H,5-6H2,1H3,(H,23,25,26)(H2,24,28,29,31)

> <INCHI_KEY>
InChIKey=UOLCZAFAGDOUFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.582338218914316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
462.119812511

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17F3N8OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-[2-({1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.4614337313333334

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
462.451

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.357698339192712

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.165029383547243

> <JCHEM_PKA_STRONGEST_BASIC>
2.744847100451023

> <JCHEM_POLAR_SURFACE_AREA>
109.65

> <JCHEM_REFRACTIVITY>
128.00099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{5-[2-({1-methylpyrazolo[4,3-d]pyrimidin-7-yl}amino)ethyl]-1,3-thiazol-2-yl}-1-[3-(trifluoromethyl)phenyl]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07362

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(5-{2-[(1-methyl-1H-pyrazolo[4,3-d]pyrimidin-7-yl)amino]ethyl}-1,3-thiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea

$$$$


name: AL5
definition_checksum: cd71bd2fc6944e192c3e2442a31bdd71
format: sdf
definition:
AL5
  Mrv0541 02241213232D          

 21 22  0  0  0  0            999 V2000
    1.3384    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -2.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3426   -2.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -2.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0137   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480   -3.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    4.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634    3.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5134    3.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3384    3.3920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0059    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9259    1.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6710    2.0820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410    0.6300    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    0.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2264    1.1149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439   -0.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
 10 13  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07363

> <SMILES>
CC1=CC=C(CNS(=O)(=O)C2=CC=C(S2)S(N)(=O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O4S3/c1-9-2-4-10(5-3-9)8-14-21(17,18)12-7-6-11(19-12)20(13,15)16/h2-7,14H,8H2,1H3,(H2,13,15,16)

> <INCHI_KEY>
InChIKey=GUNRMHMEAWSZQE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51343140452835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
346.011569016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14N2O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide

> <ALOGPS_LOGP>
0.53

> <JCHEM_LOGP>
1.759311824

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
346.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.557266978069439

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.169710608450933

> <JCHEM_POLAR_SURFACE_AREA>
106.32999999999998

> <JCHEM_REFRACTIVITY>
80.34989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-N-[(4-methylphenyl)methyl]thiophene-2,5-disulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07363

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIOPHENE-2,5-DISULFONIC ACID 2-AMIDE-5-(4-METHYL-BENZYLAMIDE)

$$$$


name: ALH
definition_checksum: 225b386788cb32db4920816a44d682e0
format: sdf
definition:
ALH
  Mrv0541 02241213232D          

 20 22  0  0  0  0            999 V2000
   -3.1212    0.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2962    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1788    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    1.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    1.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1629    0.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8773    1.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638    0.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4088   -0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9609   -1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2580   -2.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07364

> <SMILES>
CCCCC1=C(NC2=NC=CN=C12)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O/c1-2-3-4-13-14(11-5-7-12(20)8-6-11)19-16-15(13)17-9-10-18-16/h5-10,20H,2-4H2,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=PRIGRJPRGZCFAS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.028726753384895

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
267.137162181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.5007638840000013

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
267.3257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.10727360234364

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.033804598866842

> <JCHEM_PKA_STRONGEST_BASIC>
2.820734890696938

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
78.2501

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{7-butyl-5H-pyrrolo[2,3-b]pyrazin-6-yl}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07364

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-PHENYL[5H]PYRROLO[2,3-B]PYRAZINE

$$$$


name: ALN
definition_checksum: 0fa0a3a470a2460166c898d66d95586a
format: sdf
definition:
ALN
  Mrv0541 02241213232D          

 17 18  0  0  0  0            999 V2000
   -1.5748   -0.7428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604   -1.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8604   -1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5748   -2.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -0.7428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8604    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5686    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    0.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    0.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975    1.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2831    1.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1459   -2.3928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660   -1.4473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 17  1  6  0  0  0
  3  4  2  0  0  0  0
  3 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07365

> <SMILES>
[H][C@](N)(CC1=CC=CC2=C1C=CC=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO2/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H,15,16)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=OFYAYGJCPXRNBL-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.60052619639767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
215.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid

> <ALOGPS_LOGP>
-0.44

> <JCHEM_LOGP>
-0.19462583498014405

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
215.2478

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.614014593089248

> <JCHEM_PKA_STRONGEST_BASIC>
9.415307065976217

> <JCHEM_POLAR_SURFACE_AREA>
63.32000000000001

> <JCHEM_REFRACTIVITY>
61.56650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(naphthalen-1-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07365

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAPHTHALEN-2-YL-3-ALANINE

$$$$


name: ALZ
definition_checksum: 84e63d57df408cec8bbc8c767080d609
format: sdf
definition:
ALZ
  Mrv0541 02241213232D          

 25 26  0  0  0  0            999 V2000
   -5.3515   -0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6370   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9225   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2081   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791   -0.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646   -0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502   -0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3502    0.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3643   -0.8025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1180   -0.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4505   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -1.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700   -1.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895    0.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6764    0.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0741    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0303    1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9864    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5995    2.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4280    1.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6434    1.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3949   -0.2194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  6  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07366

> <SMILES>
[H][C@]1(CCCN1C(=O)OCC1=CC=CC=C1)C(=O)NNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O3/c18-10-4-5-11-19-20-16(22)15-9-6-12-21(15)17(23)24-13-14-7-2-1-3-8-14/h1-3,7-8,15,19H,4-6,9-13,18H2,(H,20,22)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=MOCIXHUQBOUBAK-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2824724740309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
334.200490718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H26N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
0.7571614796666659

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
334.4133

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.402356008379996

> <JCHEM_PKA_STRONGEST_BASIC>
10.199207716222885

> <JCHEM_POLAR_SURFACE_AREA>
96.69000000000001

> <JCHEM_REFRACTIVITY>
101.96000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl (2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07366

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[N'-(4-AMINO-BUTYL)-HYDRAZINOCARBONYL]-PYRROLIDINE-1-CARBOXYLIC ACID BENZYL ESTER

$$$$


name: AM3
definition_checksum: 64a92dc202e4c294d86238891bab2f77
format: sdf
definition:
AM3
  Mrv0541 02241213232D          

 27 28  0  0  0  0            999 V2000
   -1.2626    2.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175    1.7944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9655    1.1813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1405    1.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3245    1.6229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8765    2.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5794    0.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3864    0.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0274    0.2252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2823   -0.5594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    0.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -0.9132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8760   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3049   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0194   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7339   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4483   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1628   -0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9463    1.9158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280    1.7148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1440    2.1782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9701    1.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    0.1038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  6  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  6  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 25  1  6  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 26  1  1  0  0  0
 10 27  1  6  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07367

> <SMILES>
[H][C@]12CO\C(=N/CCCCCCCC)N1[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)[C@@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11+,12+,13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=QJILQIWQVOAQBB-FOERHGQSSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.5648155478539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
316.199822016

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)-hexahydro-1H-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.9526879419999992

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MASS>
316.3932

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.068231880495883

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.162710506635081

> <JCHEM_PKA_STRONGEST_BASIC>
2.5197083403241463

> <JCHEM_POLAR_SURFACE_AREA>
105.75

> <JCHEM_REFRACTIVITY>
80.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)-hexahydro-[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07367

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

$$$$


name: AM4
definition_checksum: b6532a7eb61f94792600cac4b3b439ed
format: sdf
definition:
AM4
  Mrv0541 02241213232D          

 13 13  0  0  0  0            999 V2000
    0.4218    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927   -1.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -2.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -2.2530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071   -0.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0071    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    1.4595    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2927    2.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5323    1.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1177    1.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07368

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2O2S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H3,9,10)

> <INCHI_KEY>
InChIKey=ANPBNAUKOUYEGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.449467503900518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
198.046298264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfonylbenzene-1-carboximidamide

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-0.2659771673333331

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MASS>
198.242

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.689189100290196

> <JCHEM_PKA_STRONGEST_BASIC>
10.392463488841438

> <JCHEM_POLAR_SURFACE_AREA>
84.00999999999999

> <JCHEM_REFRACTIVITY>
61.73410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methanesulfonylbenzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07368

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(METHYLSULFONYL)BENZENECARBOXIMIDAMIDE

$$$$


name: AM8
definition_checksum: 03b32f52fdff7efcb3ba5fda09e6a070
format: sdf
definition:
AM8
  Mrv0541 02241213232D          

 31 34  0  0  0  0            999 V2000
   -3.5681   -1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0161   -1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1956   -1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7831   -1.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -0.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -0.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    0.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8600   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0531   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    1.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    1.8120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    0.7321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    0.3196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -0.3949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424    1.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.0929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8444   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733   -0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    0.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023   -0.0929    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2733    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5589    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  2  0  0  0  0
  5  6  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  3  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  2  0  0  0  0
 16 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 12  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  2  0  0  0  0
 23 25  1  0  0  0  0
 23 20  1  0  0  0  0
 24 23  1  0  0  0  0
 25 31  1  0  0  0  0
 26 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 29  2  0  0  0  0
 28 27  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07369

> <SMILES>
CN(C1=CC(Cl)=CC=C1)S(=O)(=O)C1=CC2=C(CC3=C(C)C(C)=C(C)N3)C(=O)N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN3O3S/c1-13-14(2)22(25-15(13)3)12-20-19-11-18(8-9-21(19)26-23(20)28)31(29,30)27(4)17-7-5-6-16(24)10-17/h5-11,25H,12H2,1-4H3

> <INCHI_KEY>
InChIKey=YMJLSOJLEXWATP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.423659034722654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
455.107039982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.7664637873333335

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MASS>
455.957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21022104872834

> <JCHEM_PKA_STRONGEST_BASIC>
-0.06122652554436625

> <JCHEM_POLAR_SURFACE_AREA>
82.6

> <JCHEM_REFRACTIVITY>
126.45069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]indole-5-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07369

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-chlorophenyl)-N-methyl-2-oxo-3-[(3,4,5-trimethyl-1H-pyrrol-2-yl)methyl]-2H-indole-5-sulfonamide

$$$$


definition_checksum: 45c071cc6f13709ee5865da73298f25e
format: sdf
definition:
  Mrv0541 03111413022D          

 23 24  0  0  0  0            999 V2000
    3.0171    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    3.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    4.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    5.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    6.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    8.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    7.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5894    8.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2569    7.6847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1706    6.8642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4169    6.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9425    6.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    6.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    7.0136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    8.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    8.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    6.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    5.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    7.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    8.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  1  0  0  0
 13 20  1  6  0  0  0
 14 21  1  1  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 10 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07370

> <SMILES>
[H][C@]12CS\C(=N/CCCCCCCC)N1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/s2

> <INCHI_KEY>
InChIKey=HXWFEIXEWVGTGU-ONANFSEINA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17431691472645

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
332.176978084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)-hexahydro-1H-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.4806986913333327

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
332.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.091034787280435

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180989674163689

> <JCHEM_PKA_STRONGEST_BASIC>
4.17782665372416

> <JCHEM_POLAR_SURFACE_AREA>
96.52000000000001

> <JCHEM_REFRACTIVITY>
86.66079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)-hexahydro-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

$$$$


name: AN1
definition_checksum: 80eeb9c84a380b9502e382a87679087d
format: sdf
definition:
AN1
  Mrv0541 02241213232D          

 20 22  0  0  0  0            999 V2000
   -1.2578   -2.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -2.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -2.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434   -1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -1.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6000    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5434    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578   -0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9723    0.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2578    1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    2.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07371

> <SMILES>
CC1=C2C=CC=CC2=C(CCC(O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O2/c1-12-13-6-2-4-8-15(13)17(10-11-18(19)20)16-9-5-3-7-14(12)16/h2-9H,10-11H2,1H3,(H,19,20)

> <INCHI_KEY>
InChIKey=CKQINRXZVYBCSC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.646307510920582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
264.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(10-methylanthracen-9-yl)propanoic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.547937673000001

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MASS>
264.3184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.032999569927233

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
79.90820000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(10-methylanthracen-9-yl)propanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07371

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(10-METHYL-ANTHRACEN-9-YL)-PROPIONIC ACID

$$$$


name: AN3
definition_checksum: aa774c5373cd96b72cb980d6ba25e837
format: sdf
definition:
AN3
  Mrv0541 02241213232D          

 14 16  0  0  0  0            999 V2000
    0.7145    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 13  2  0  0  0  0
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  3  5  1  0  0  0  0
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  4  6  1  0  0  0  0
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  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07372

> <SMILES>
C1=CC2=CC3=CC=CC=C3C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10/c1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1/h1-10H

> <INCHI_KEY>
InChIKey=MWPLVEDNUUSJAV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.6089230459957

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
178.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
anthracene

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
3.9521993293333337

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
178.2292

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
58.95840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anthracene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07372

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ANTHRACENE

$$$$


name: ANB
definition_checksum: 3e41463d5036c2c4cd4ca6de4f6053fe
format: sdf
definition:
ANB
  Mrv0541 02241213232D          

 24 27  0  0  0  0            999 V2000
   -1.7458    0.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2140    0.0797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1216    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    1.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2224    0.5153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9421   -0.2606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5934   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2762   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0469    0.4885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5579    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8382   -0.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064   -0.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4943   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9625   -1.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1503   -1.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300   -0.4058    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4019    0.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6503   -0.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533    1.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -0.8275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.8522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783    0.6713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  2 11  1  1  0  0  0
  2 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07373

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=LUJVUUWNAPIQQI-QAGGRKNESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47462544160935

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
284.177630012

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-3,6-diene-5,14-dione

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
3.926774492999999

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
284.3927

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.826239116141732

> <JCHEM_PKA_STRONGEST_BASIC>
-5.000703377792103

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
84.70079999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
boldione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07373

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ANDROSTA-1,4-DIENE-3,17-DIONE

$$$$


name: ANM
definition_checksum: 085248b7a3e71756e7d438a0fb78fd9b
format: sdf
definition:
ANM
  Mrv0541 02241213232D          

 22 23  0  0  0  0            999 V2000
   -1.3709   -1.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    0.6557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8032    0.1708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5483   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8503    2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -0.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7140    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7578   -0.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971   -2.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3163    0.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684    0.1708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7233   -0.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7686   -1.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358    1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5648    1.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5879    0.4257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6561    0.9208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    0.7475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  6  0  0  0
  2 20  1  1  0  0  0
  3  4  1  0  0  0  0
  3 19  1  1  0  0  0
  3 21  1  6  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 16  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07374

> <SMILES>
[H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1

> <INCHI_KEY>
InChIKey=YKJYKKNCCRKFSL-RDBSUJKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.18888553932497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
265.131408101

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate

> <ALOGPS_LOGP>
0.97

> <JCHEM_LOGP>
0.7312822379999993

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
265.305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.766854111930687

> <JCHEM_PKA_STRONGEST_BASIC>
9.220643194596148

> <JCHEM_POLAR_SURFACE_AREA>
67.79

> <JCHEM_REFRACTIVITY>
69.30189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anisomycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07374

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ANISOMYCIN

$$$$


name: ANO
definition_checksum: 4e15d9dcd120801560ddcf4570f1f9a5
format: sdf
definition:
ANO
  Mrv0541 02241213232D          

 25 28  0  0  0  0            999 V2000
    1.4605   -0.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726   -0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5529    0.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    0.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211    0.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    0.6519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6771    1.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153    0.3615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1165   -0.2692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9286   -0.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1638   -1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9759   -1.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5077   -0.5596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2274    0.2163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8787    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616    0.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8386   -1.1842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -1.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483   -0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4073    1.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    0.8079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3176   -0.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    0.7832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 22  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 23  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 11 21  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  1  0  0  0  0
 15 25  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07375

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=RAJWOBJTTGJROA-QJISAEMRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.77680900829399

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7R,10R,11S,15S)-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane-5,14-dione

> <ALOGPS_LOGP>
3.40

> <JCHEM_LOGP>
3.9747853383333336

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.776207883092308

> <JCHEM_PKA_STRONGEST_BASIC>
-7.108868634299542

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
82.78079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5β-androstane-3,17-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07375

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-BETA-ANDROSTANE-3,17-DIONE

$$$$


name: ANS
definition_checksum: c973dcc9fb72406cec188f1bac5b1a1b
format: sdf
definition:
ANS
  Mrv0541 02241213232D          

 17 18  0  0  0  0            999 V2000
   -0.8462   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    0.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828   -1.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317   -0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5828    1.3148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    1.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -1.9852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8462   -2.8102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212   -1.9852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07376

> <SMILES>
CN(C)C1=C2C=CC=C(C2=CC=C1)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)

> <INCHI_KEY>
InChIKey=BBEQQKBWUHCIOU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.423381442448033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
251.061613977

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
1.2067918043271193

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
251.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.850433909124999

> <JCHEM_PKA_STRONGEST_BASIC>
4.88833186412446

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
67.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(dimethylamino)naphthalene-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07376

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)

$$$$


name: AO5
definition_checksum: 39bf9d1558d2574c4c27c576794e4651
format: sdf
definition:
AO5
  Mrv0541 02241213232D          

 25 25  0  0  0  0            999 V2000
   -4.3361    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    0.6757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.2632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4783   -0.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.6757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7638    1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    0.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.7993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 25  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07377

> <SMILES>
[H][C@@](N)(CCSC(C)C)[C@]([H])(O)C(=O)NNC(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=BYBVYIPUGPZRSX-OLZOCXBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09250207625722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
359.107039982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8214916910107511

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
359.871

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.907207353217366

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.485638369942798

> <JCHEM_PKA_STRONGEST_BASIC>
8.365571111940588

> <JCHEM_POLAR_SURFACE_AREA>
104.44999999999999

> <JCHEM_REFRACTIVITY>
92.9777

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(2S,3R)-3-amino-2-hydroxy-5-(isopropylsulfanyl)pentanoyl]-3-chlorobenzohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE

$$$$


name: AOG
definition_checksum: 912b3693cc1e454ef7e10d7d87cdfb46
format: sdf
definition:
AOG
  Mrv0541 02241213232D          

 25 25  0  0  0  0            999 V2000
   -1.5815    0.1900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8671    0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -0.6350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8671   -1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.0476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0106   -0.6350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7251   -1.0476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    0.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2961    0.6025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7251    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2961   -1.8726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5620    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7056    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4202    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1346    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    0.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065   -0.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7903   -1.3396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106   -1.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5164   -0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 21  1  6  0  0  0
  2 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 22  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 23  1  6  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 24  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 25  1  6  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07378

> <SMILES>
[H][C@]1(N)[C@@]([H])(O)[C@@]([H])(CO)O[C@@]([H])(OCCCCCCCC)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C14H29NO5/c1-2-3-4-5-6-7-8-19-14-13(18)11(15)12(17)10(9-16)20-14/h10-14,16-18H,2-9,15H2,1H3/t10-,11+,12+,13-,14-/m1/s1

> <INCHI_KEY>
InChIKey=HABUHWBZDNZBSI-MBJXGIAVSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.60777271987148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
291.204573043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H29NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-4-amino-2-(hydroxymethyl)-6-(octyloxy)oxane-3,5-diol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.7058791636666661

> <ALOGPS_LOGS>
-1.46

> <JCHEM_MASS>
291.3838

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.592715883288783

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.674377720751824

> <JCHEM_PKA_STRONGEST_BASIC>
8.811733713140699

> <JCHEM_POLAR_SURFACE_AREA>
105.17

> <JCHEM_REFRACTIVITY>
74.6097

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-4-amino-2-(hydroxymethyl)-6-(octyloxy)oxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07378

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-AMINO-2-OCTYLOXY-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL

$$$$


name: AP9
definition_checksum: 232a7d70b13f68f02b2cd924020ff322
format: sdf
definition:
AP9
  Mrv0541 02241213232D          

 29 31  0  0  0  0            999 V2000
    2.1815   -2.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -1.0123    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7525   -1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -1.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525   -2.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380   -0.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    1.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610   -0.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7160   -0.8144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1640   -1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    1.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0380    2.2877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    3.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    3.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    4.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    3.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1815    2.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959    2.2877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670   -1.5963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  1  0  0  0
  3 29  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07379

> <SMILES>
[H][C@](CO)(NC1=NC2=C(N=CN2C(C)C)C(NC2=CC(Cl)=CC(N)=C2)=N1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H26ClN7O/c1-10(2)15(8-28)24-19-25-17(23-14-6-12(20)5-13(21)7-14)16-18(26-19)27(9-22-16)11(3)4/h5-7,9-11,15,28H,8,21H2,1-4H3,(H2,23,24,25,26)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=RAMROQQYRRQPDL-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
43.58172333706973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
403.188736196

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26ClN7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-(propan-2-yl)-9H-purin-2-yl}amino)-3-methylbutan-1-ol

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.2755491500000007

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
403.909

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.929053642592201

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.988194939192265

> <JCHEM_PKA_STRONGEST_BASIC>
4.474263319609258

> <JCHEM_POLAR_SURFACE_AREA>
113.91

> <JCHEM_REFRACTIVITY>
113.80089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({6-[(3-amino-5-chlorophenyl)amino]-9-isopropylpurin-2-yl}amino)-3-methylbutan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07379

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-({6-[(3-AMINO-5-CHLOROPHENYL)AMINO]-9-ISOPROPYL-9H-PURIN-2-YL}AMINO)-3-METHYLBUTAN-1-OL

$$$$


name: APF
definition_checksum: c491634cd2985bd0a32416f89ed56df5
format: sdf
definition:
APF
  Mrv0541 02241213232D          

 19 19  0  0  0  0            999 V2000
   -1.7226   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4208   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.3475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -1.3475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -2.1725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07380

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(C)=O)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=JTIIYPHJIDENCW-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.465817946211814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
259.082013248

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12F3NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.358415817

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
259.2244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.274724937643501

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.10448964485296

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0883394918140121

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
59.12140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07380

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)

$$$$


name: APG
definition_checksum: fa6018fe446a5295e4265b8062ba24ed
format: sdf
definition:
APG
  Mrv0541 02241213232D          

 12 12  0  0  0  0            999 V2000
    0.7386    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    0.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    0.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904    1.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241    1.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -0.6252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8009   -0.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -1.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8491   -0.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386   -1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6904   -1.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 10  1  6  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07381

> <SMILES>
C[C@@](O)(C(O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=NWCHELUCVWSRRS-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.535058713264362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
166.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-phenylpropanoic acid

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.328601530666666

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MASS>
166.1739

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.436954173717783

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.812777970192769

> <JCHEM_PKA_STRONGEST_BASIC>
-4.152792869743224

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
43.4171

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-α-methylmandelic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07381

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Atrolactic Acid

$$$$


name: APJ
definition_checksum: 7ae9e07340555cf6a2de812724e75c3f
format: sdf
definition:
APJ
  Mrv0541 02241213242D          

 25 29  0  0  0  0            999 V2000
    0.0240    0.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    0.2612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7384    1.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391    0.2657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3461    0.0942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.9763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -2.4687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6185   -1.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905   -0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0240    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6905    1.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529    1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2066    1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5791    0.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3328    0.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    1.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -1.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4050   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  4  1  0  0  0  0
  6  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 21  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13  3  1  0  0  0  0
 14  5  2  0  0  0  0
 14 15  1  0  0  0  0
 15 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  6  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 25  7  1  0  0  0  0
 25  8  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07382

> <SMILES>
C1CC1C1=NNC(NC2=CC=NC(NC3=CC4=C(NC=N4)C=C3)=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16N8/c1-2-10(1)13-8-16(25-24-13)22-15-5-6-18-17(23-15)21-11-3-4-12-14(7-11)20-9-19-12/h3-10H,1-2H2,(H,19,20)(H3,18,21,22,23,24,25)

> <INCHI_KEY>
InChIKey=WJNBSTLIALIIEW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.66804123057817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
332.149792552

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H16N8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.7937301340000005

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MASS>
332.3625

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.618998758215753

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.377362058799843

> <JCHEM_PKA_STRONGEST_BASIC>
6.687463434707754

> <JCHEM_POLAR_SURFACE_AREA>
107.2

> <JCHEM_REFRACTIVITY>
93.79610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-N-(1H-1,3-benzodiazol-5-yl)-4-N-(5-cyclopropyl-2H-pyrazol-3-yl)pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07382

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-1H-benzimidazol-5-yl-N~4~-(3-cyclopropyl-1H-pyrazol-5-yl)pyrimidine-2,4-diamine

$$$$


name: APL
definition_checksum: d53ca5451b914314914c155510dedf9f
format: sdf
definition:
APL
  Mrv0541 02241213242D          

 20 20  0  0  0  0            999 V2000
   -2.1925   -1.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7893   -1.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -0.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775    0.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1462   -0.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3216    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3939   -1.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    0.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2297   -1.6878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.4405    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934   -1.6042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4580    1.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6139    1.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3934    2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0171    1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816    0.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5878   -0.5574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
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  5  8  1  0  0  0  0
  5 20  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07383

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(C)=O)C(O)(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H14F3NO3/c1-8(17)16-10(11(18,19)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10,18-19H,7H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=NETPVFJEHOGNPJ-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.684012426739635

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
277.092577934

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14F3NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.4013663833333332

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
277.2397

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.817642604000213

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.8595413914949255

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7114092348657678

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
61.28030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-4,4,4-trifluoro-3,3-dihydroxy-1-phenylbutan-2-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07383

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-BENZYL-3,3,3-TRIFLUORO-2,2-DIHYDROXY-PROPYL)-ACETAMIDE

$$$$


name: APP
definition_checksum: bd7b4bcaa3c9dc8c1190c517c84b67ab
format: sdf
definition:
APP
  Mrv0541 02241213242D          

 13 13  0  0  0  0            999 V2000
    0.1592    0.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737    1.7044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1592   -0.3581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8737   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.3581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8737   -1.5956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697   -0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5552    0.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6649   -0.0661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  9  1  0  0  0  0
  5 13  1  1  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07384

> <SMILES>
[H][C@]1(CCCCN1C(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO3/c1-6(10)9-5-3-2-4-7(9)8(11)12/h7H,2-5H2,1H3,(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=JACZWLDAHFCGCC-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.436563460334508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
171.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-acetylpiperidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
-0.042630469000000115

> <ALOGPS_LOGS>
0.25

> <JCHEM_MASS>
171.1937

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9979887936485556

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8181823476828182

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
42.23120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-acetylpiperidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07384

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ACETYL-2-CARBOXYPIPERIDINE

$$$$


name: ARH
definition_checksum: 23e4525e93b325c6baf59ee5fbca5c74
format: sdf
definition:
ARH
  Mrv0541 02241213242D          

 25 28  0  0  0  0            999 V2000
    1.6170   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -0.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    0.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6170    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965   -0.9374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0815   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5965    0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025    1.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -1.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    0.5550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1565    0.5550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8710    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9065   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8515    1.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    1.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440   -0.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5565   -0.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1440    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3190    0.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.0090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 25  1  6  0  0  0
 17 20  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07385

> <SMILES>
[H][C@@]1(C)CN1C1=CC(=O)C2=C(C(CO)=C(N2C)C2=CC=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c1-11-9-21(11)14-8-15(23)18-16(19(14)24)13(10-22)17(20(18)2)12-6-4-3-5-7-12/h3-8,11,22H,9-10H2,1-2H3/t11-,21?/m1/s1

> <INCHI_KEY>
InChIKey=RQFCSAVLOHDQNB-ZIFPNCEFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89587118053365

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
322.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenyl-4,7-dihydro-1H-indole-4,7-dione

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.4225957909999996

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MASS>
322.3578

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.83953204214961

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.444528146377547

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3441020196445606

> <JCHEM_POLAR_SURFACE_AREA>
62.31

> <JCHEM_REFRACTIVITY>
93.68980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-1-methyl-5-[(2R)-2-methylaziridin-1-yl]-2-phenylindole-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07385

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(HYDROXYMETHYL)-1-METHYL-5-(2-METHYLAZIRIDIN-1-YL)-2-PHENYL-1H-INDOLE-4,7-DIONE

$$$$


name: ASF
definition_checksum: 9274e26a357705b94ad7f4d4ed3ba9cc
format: sdf
definition:
ASF
  Mrv0541 02241213242D          

 12 11  0  0  0  0            999 V2000
   -2.0460   -0.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6428   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0191    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400   -0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1636    0.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4904   -0.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0305    0.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    0.7321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0991   -0.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604    0.1920    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07387

> <SMILES>
CCCCS(=O)(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O4S/c1-2-3-5-12(10,11)6-4-7(8)9/h2-6H2,1H3,(H,8,9)

> <INCHI_KEY>
InChIKey=GSHVAQAKBLEIEY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.786323478538268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
194.061279626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H14O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(butane-1-sulfonyl)propanoic acid

> <ALOGPS_LOGP>
-0.12

> <JCHEM_LOGP>
0.04230175133333364

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MASS>
194.249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.98220743802793

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
45.02460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(butane-1-sulfonyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07387

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(BUTYLSULPHONYL)-PROPANOIC ACID

$$$$


name: AT2
definition_checksum: db2400c070500f52765afdfcf8529661
format: sdf
definition:
AT2
  Mrv0541 02241213242D          

 19 20  0  0  0  0            999 V2000
    2.5653    1.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2798   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8509    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -1.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070   -0.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5653   -1.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364   -1.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0070    0.2264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4219    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    1.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4360    0.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504    0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8649    0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07388

> <SMILES>
CCOC(=O)N1CCC(CC1)NC1=NC=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O2/c1-3-19-14(18)17-8-5-12(6-9-17)16-13-10-11(2)4-7-15-13/h4,7,10,12H,3,5-6,8-9H2,1-2H3,(H,15,16)

> <INCHI_KEY>
InChIKey=LNRMJBWADUSJTA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.20203452473971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
263.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.5660299909999995

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
263.3354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.391819333339845

> <JCHEM_POLAR_SURFACE_AREA>
54.46000000000001

> <JCHEM_REFRACTIVITY>
75.54409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-[(4-methylpyridin-2-yl)amino]piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07388

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ETHYL 4-[(4-METHYLPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE

$$$$


name: AT6
definition_checksum: 5f5f2b7ea4c30cc4edf45755627e09d2
format: sdf
definition:
AT6
  Mrv0541 02241213242D          

 21 22  0  0  0  0            999 V2000
   -2.4810    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4810    1.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    1.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    1.0826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3376   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0914   -0.1549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059    1.0826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348    0.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2348   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5203   -0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6637   -1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3782   -1.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7665    2.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1954   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07389

> <SMILES>
CC1=CC(N)=NC(CCNC(=O)C2=CC=C(C=C2)C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c1-11-8-14(20-15(18)9-11)6-7-19-16(21)13-4-2-12(10-17)3-5-13/h2-5,8-9H,6-7H2,1H3,(H2,18,20)(H,19,21)

> <INCHI_KEY>
InChIKey=QINCZVSBLITNRD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.826369461922077

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
280.132411154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
2.007896646666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
280.3244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.540197271731294

> <JCHEM_PKA_STRONGEST_BASIC>
7.070038413356968

> <JCHEM_POLAR_SURFACE_AREA>
91.8

> <JCHEM_REFRACTIVITY>
82.4427

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(6-amino-4-methylpyridin-2-yl)ethyl]-4-cyanobenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07389

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(6-AMINO-4-METHYLPYRIDIN-2-YL)ETHYL]-4-CYANOBENZAMIDE

$$$$


name: ATT
definition_checksum: f08d1bbc1adf8c148b4c74c1ed90ac7d
format: sdf
definition:
ATT
  Mrv0541 02241213242D          

 23 24  0  0  0  0            999 V2000
    0.1148   -0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2977    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3602   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5898    0.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    1.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8674    2.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2543    1.6797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4103    1.0123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355    2.1548    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1773    0.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9398   -0.5029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    0.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227    0.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1227   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068    0.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  1  0  0  0
  1 20  1  0  0  0  0
  1 23  1  6  0  0  0
  2 18  2  0  0  0  0
  2 19  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07390

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)NC1=NN=C(S)S1)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N5O2S2/c1-14-10(19)9(7-8-5-3-2-4-6-8)15-11(20)16-12-17-18-13(21)22-12/h2-6,9H,7H2,1H3,(H,14,19)(H,18,21)(H2,15,16,17,20)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=RKWXKADYTDWZIJ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.827478000808256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
337.066716129

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N5O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.4576473583333331

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
337.421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.60476673139141

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.758137657189992

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4336121704030709

> <JCHEM_POLAR_SURFACE_AREA>
96.00999999999999

> <JCHEM_REFRACTIVITY>
88.69839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-methyl-3-phenyl-2-{[(5-sulfanyl-1,3,4-thiadiazol-2-yl)carbamoyl]amino}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[3-(5-MERCAPTO-[1,3,4]THIADIAZOL-2-YL)-UREIDO]-N-METHYL-3-PHENYL-PROPIONAMIDE

$$$$


name: ATX
definition_checksum: 7f32459e84f019087642fb16d2286b32
format: sdf
definition:
ATX
  Mrv0541 02241213242D          

 15 15  0  0  0  0            999 V2000
    0.6543   -2.7287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1694   -2.0612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5050   -1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255   -1.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0201   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049   -0.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0599    0.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2750    0.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    2.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -2.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  6  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07391

> <SMILES>
[H][C@@](C)(N)C(=O)C1=NN=C(O1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2/c1-5(10)6(13)7-11-12-8(14-7)9(2,3)4/h5H,10H2,1-4H3/t5-/m0/s1

> <INCHI_KEY>
InChIKey=PVDZDTVFUVTTDU-YFKPBYRVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.02544205652353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
197.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-1-(5-tert-butyl-1,3,4-oxadiazol-2-yl)propan-1-one

> <ALOGPS_LOGP>
0.81

> <JCHEM_LOGP>
0.45711350400000034

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
197.2343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.225590149338629

> <JCHEM_PKA_STRONGEST_BASIC>
7.040492004306688

> <JCHEM_POLAR_SURFACE_AREA>
82.01

> <JCHEM_REFRACTIVITY>
52.860299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ala-tboda

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07391

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-AMINO-1-(5-TERT-BUTYL-1,3,4-OXADIAZOL-2-YL)PROPAN-1-ONE

$$$$


name: ATZ
definition_checksum: 93e0445fa0a81ba00e4be880ac883439
format: sdf
definition:
ATZ
  Mrv0541 02241213242D          

 14 14  0  0  0  0            999 V2000
    0.7390    0.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534   -0.7598    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0244   -0.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -0.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    0.4778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -0.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4046   -1.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902   -1.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.7154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7390    2.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07392

> <SMILES>
CCNC1=NC(NC(C)C)=NC(Cl)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)

> <INCHI_KEY>
InChIKey=MXWJVTOOROXGIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
22.59277864311814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
215.09377318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H14ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-N-ethyl-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.197601595

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
215.683

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.840321989945096

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.479063901739309

> <JCHEM_PKA_STRONGEST_BASIC>
3.2029491184267633

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
62.2158

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atrazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-CHLORO-4-ISOPROPYLAMINO-6-ETHYLAMINO -1,3,5-TRIAZINE

$$$$


name: AUP
definition_checksum: c256a796e5fbc3d0b88e3fa8262efa40
format: sdf
definition:
AUP
  Mrv0541 02241213242D          

 27 31  0  0  0  0            999 V2000
    0.9733   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    0.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886   -0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -0.0789    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.1886    0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733    1.5447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282    2.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762    2.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    2.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857    1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1213   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8733   -1.7025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663   -1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308   -2.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5762   -3.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -2.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07393

> <SMILES>
C1CCC2=C(P(C(=C2C1)C1=NC=CC=C1)C1=CC=CC=C1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2

> <INCHI_KEY>
InChIKey=GSKNNHAAFLPYHG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.47815085313212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
368.144235194

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H21N2P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl]pyridine

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.1564

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MASS>
368.4107

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.141115232739807

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
110.34730000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydroisophosphindol-1-yl]pyridine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE

$$$$


name: AUR
definition_checksum: be64709c43dcc0f773d787c536c89fe4
format: sdf
definition:
AUR
  Mrv0541 02241213242D          

 37 39  0  0  0  0            999 V2000
   -1.7171   -0.6028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8687    0.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1093    1.0897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7888    1.7983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2669    1.9907    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2097    1.4251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2380    1.4251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7218    0.9964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7476    2.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007    1.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    3.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7296    0.7128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8600    1.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8633    2.6621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    2.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6420    3.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    0.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7080    0.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0063   -0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1199   -1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9352   -1.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2335   -2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0488   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3471   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8301   -3.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5658   -1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -2.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7165   -3.0061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1624   -3.3849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -4.4183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5271    1.0449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8016    1.7560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    1.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9641    0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 34  1  6  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  6  0  0  0
  5 35  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  1  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  1  0  0  0
  7 36  1  6  0  0  0
  8 14  1  0  0  0  0
  8 18  1  1  0  0  0
  8 37  1  6  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 31  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 32  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 28 33  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07394

> <SMILES>
[H][C@]1(CC)O[C@]2(C)[C@]([H])(OC(C)=O)[C@@]1(C)O[C@@]([H])(\C=C\C=C\C=C\C1=C(C)C(OC)=CC(=O)O1)[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C25H32O8/c1-7-20-24(4)23(30-16(3)26)25(5,33-20)22(28)18(32-24)13-11-9-8-10-12-17-15(2)19(29-6)14-21(27)31-17/h8-14,18,20,22-23,28H,7H2,1-6H3/b9-8+,12-10+,13-11+/t18-,20+,22-,23+,24-,25-/m0/s1

> <INCHI_KEY>
InChIKey=QXCOFYWOWZJFEA-YJMRODJJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.419373474121244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
460.209718

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-5-methyl-2-oxo-2H-pyran-6-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
2.5531159653333333

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
460.5168

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.9124340730191

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7119013364614455

> <JCHEM_POLAR_SURFACE_AREA>
100.52000000000001

> <JCHEM_REFRACTIVITY>
125.50259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,5S,7R,8S)-7-ethyl-4-hydroxy-3-[(1E,3E,5E)-6-(4-methoxy-3-methyl-6-oxopyran-2-yl)hexa-1,3,5-trien-1-yl]-1,5-dimethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07394

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AUROVERTIN B

$$$$


name: AVE
definition_checksum: dd14a95fb93c32d2badb856df8704ccf
format: sdf
definition:
AVE
  Mrv0541 02241213242D          

 29 30  0  0  0  0            999 V2000
   -3.9145    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.9830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    1.4920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -2.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    2.2064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.7775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.9045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 18  2  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7  6  2  0  0  0  0
  7 22  1  0  0  0  0
  9  8  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 12 29  1  0  0  0  0
 12 27  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  4  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  2  0  0  0  0
 21  6  1  0  0  0  0
 22 23  2  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 25 10  2  0  0  0  0
 26 12  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07395

> <SMILES>
OC(=O)C1=CC=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C(OC(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)

> <INCHI_KEY>
InChIKey=NWQGDIBCFLDHDO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.224980384209275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
438.004190108

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H8ClF5N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.698336437

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MASS>
438.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.090063458242635

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9042674097392114

> <JCHEM_PKA_STRONGEST_BASIC>
-5.327154552585518

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
85.3982

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({[(2-chloro-4,5-difluorophenyl)carbonyl]carbamoyl}amino)-3-(trifluoromethoxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07395

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid

$$$$


name: AVF
definition_checksum: 03dc6ab845de21ee39b7001191f61f9f
format: sdf
definition:
AVF
  Mrv0541 02241213242D          

 31 33  0  0  0  0            999 V2000
   -2.9350    3.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -2.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -3.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518   -1.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -0.6305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    0.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374    2.6695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7916    0.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    1.4320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2205    0.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    0.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060    3.0820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    3.9070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    2.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    1.8445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3639    1.4320    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4 24  1  0  0  0  0
  4 26  1  0  0  0  0
  5 23  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  8  7  2  0  0  0  0
  8 21  1  0  0  0  0
  9  8  1  0  0  0  0
 10 18  1  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  1  0  0  0  0
 13 15  1  0  0  0  0
 14 13  2  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19  6  2  0  0  0  0
 20  9  2  0  0  0  0
 20 19  1  0  0  0  0
 22  5  1  0  0  0  0
 25  4  2  0  0  0  0
 26 30  1  0  0  0  0
 29  1  1  0  0  0  0
 29 30  2  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07396

> <SMILES>
OC(=O)C1CCN(CC1)C1=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17ClF3N3O4/c21-13-9-15(24)14(23)8-12(13)18(28)26-20(31)25-16-7-11(22)1-2-17(16)27-5-3-10(4-6-27)19(29)30/h1-2,7-10H,3-6H2,(H,29,30)(H2,25,26,28,31)

> <INCHI_KEY>
InChIKey=KAJJGOCSAXKXBD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.95586954590051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
455.085968369

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17ClF3N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.37584240726314

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
455.815

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.110847969015378

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2546141153041726

> <JCHEM_PKA_STRONGEST_BASIC>
4.410066763571213

> <JCHEM_POLAR_SURFACE_AREA>
98.74000000000001

> <JCHEM_REFRACTIVITY>
108.09859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[2-({[(2-chloro-4,5-difluorophenyl)formamido]carbonyl}amino)-4-fluorophenyl]piperidine-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{2-[3-(2-Chloro-4,5-difluoro-benzoyl)-ureido]-4-fluoro-phenyl}-piperidine-4-carboxylic acid

$$$$


name: AXA
definition_checksum: 179a4e69d757144e34e6282a95b78789
format: sdf
definition:
AXA
  Mrv0541 02241213242D          

 34 38  0  0  0  0            999 V2000
    2.1498    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469    2.4144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9989    3.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7440    3.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059    2.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0608    2.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5088    1.4582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7637    0.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117    0.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4047    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527   -0.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556   -1.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8105   -2.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1966   -2.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4937   -0.8226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133   -0.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5682    0.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8653   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6104   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2778   -2.5337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9452   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522   -2.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -1.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0493   -0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2423   -0.6511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9874    0.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5394    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    0.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    1.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712   -0.5297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 25  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 34  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07397

> <SMILES>
[H][C@@]1(CC(N)=O)CCCC2=C1C1=C(S2)N=C(NC1=O)C(=O)NCC1=CC=C2OCC(=O)NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O5S/c23-15(28)7-11-2-1-3-14-17(11)18-20(30)26-19(27-22(18)33-14)21(31)24-8-10-4-5-13-12(6-10)25-16(29)9-32-13/h4-6,11H,1-3,7-9H2,(H2,23,28)(H,24,31)(H,25,29)(H,26,27,30)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=ITADELAVAWJACR-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.15331815741937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
467.126339497

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21N5O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.7911442733333338

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
467.498

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.58649139702888

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.427839147560586

> <JCHEM_PKA_STRONGEST_BASIC>
0.6655007092721272

> <JCHEM_POLAR_SURFACE_AREA>
151.98000000000002

> <JCHEM_REFRACTIVITY>
121.60659999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13S)-13-(carbamoylmethyl)-3-oxo-N-[(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)methyl]-8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-triene-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-5-(2-amino-2-oxoethyl)-4-oxo-N-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)methyl]-3,4,5,6,7,8-hexahydro[1]benzothieno[2,3-d]pyrimidine-2-carboxamide

$$$$


name: AXX
definition_checksum: fdfbb07df896130465917cfe86e915d0
format: sdf
definition:
AXX
  Mrv0541 02241213242D          

 18 20  0  0  0  0            999 V2000
   -1.0363    1.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4488    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2738    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    0.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0363    0.1084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736    0.7758    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    0.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727   -0.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0583   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0187   -1.3437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7883   -1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5707   -1.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07398

> <SMILES>
NC(=O)C1=C(NC(=O)C2CC2)SC2=C1CCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2S/c14-11(16)10-8-3-1-2-4-9(8)18-13(10)15-12(17)7-5-6-7/h7H,1-6H2,(H2,14,16)(H,15,17)

> <INCHI_KEY>
InChIKey=VATFNEMGBRWLHI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.203607218730724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
264.093248456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-C-cyclopropane-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
3.0225242509999997

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
264.343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.61357982076495

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.40282296836029

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2914790980145932

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
71.0846

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-C-cyclopropane-4,5,6,7-tetrahydro-1-benzothiophene-2,3-diamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07398

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(CYCLOPROPYLCARBONYL)AMINO]-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-3-CARBOXAMIDE

$$$$


name: AZL
definition_checksum: 550a9186779e3f6def36162d6ca6b25a
format: sdf
definition:
AZL
  Mrv0541 02241213242D          

 32 33  0  0  0  0            999 V2000
   -5.7045   -0.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9900   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8466   -0.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321   -0.5132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4177   -0.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032    0.3118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0113   -0.9257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7650   -0.5901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9045   -1.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3170   -1.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3234    0.7689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7211    0.4718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3342   -0.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8926    1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2795    1.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    1.5759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1182    2.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    2.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    3.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4511    2.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1188    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    0.9817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -0.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5165   -0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881    0.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -0.3425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5997   -0.0994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  6  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 32  1  6  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07400

> <SMILES>
[H][C@](CC1=CC=CC=C1)(NC(=O)OCC)C(=O)N1CCC[C@@]1([H])C(=O)NNCCCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H33N5O4/c1-2-30-21(29)24-17(15-16-9-4-3-5-10-16)20(28)26-14-8-11-18(26)19(27)25-23-13-7-6-12-22/h3-5,9-10,17-18,23H,2,6-8,11-15,22H2,1H3,(H,24,29)(H,25,27)/t17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=AEHSFPPTWRQOFS-MSOLQXFVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.08049242762468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
419.253254569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H33N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl N-[(2R)-1-[(2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
0.5093036873333334

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
419.5178

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.474776456993208

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.274816024110745

> <JCHEM_PKA_STRONGEST_BASIC>
10.198391237278926

> <JCHEM_POLAR_SURFACE_AREA>
125.79

> <JCHEM_REFRACTIVITY>
124.01239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-[(2R)-1-[(2S)-2-[N'-(4-aminobutyl)hydrazinecarbonyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-ETHOXYCARBONYL-D-PHE-PRO-2(4-AMINOBUTYL)HYDRAZINE

$$$$


name: AZO
definition_checksum: ecc5d759e982af78b0288a670dc712a3
format: sdf
definition:
AZO
  Mrv0541 02241213242D          

 30 32  0  0  0  0            999 V2000
    2.6128   -0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -3.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -3.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -1.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984   -0.6401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    0.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -1.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -0.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    2.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.4224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07401

> <SMILES>
CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=NC=NC(OC2=CC=CC=C2C#N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+

> <INCHI_KEY>
InChIKey=WFDXOXNFNRHQEC-GHRIWEEISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.331756641210134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
403.116820669

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H17N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
4.224752650000001

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
403.3875

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.9404474994419428

> <JCHEM_POLAR_SURFACE_AREA>
103.56

> <JCHEM_REFRACTIVITY>
108.73599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azoxystrobin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL (2Z)-2-(2-{[6-(2-CYANOPHENOXY)PYRIMIDIN-4-YL]OXY}PHENYL)-3-METHOXYACRYLATE

$$$$


name: AZX
definition_checksum: 3f151dc5e7f78f74b5cbfd5428bb25f2
format: sdf
definition:
AZX
  Mrv0541 02241213242D          

 31 32  0  0  0  0            999 V2000
   -4.6311    2.4876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9166    2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3291    1.3607    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5041    2.7896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    1.6626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7897    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    0.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    0.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    1.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0587    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    0.0126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702    0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    0.0126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6722   -0.7018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    0.7271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -1.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9426   -2.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  7  1  1  0  0  0
  5  6  1  1  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 24  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 27 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07403

> <SMILES>
CN(C)C(=O)C1=CC=C(C=C1)S(=O)(=O)C1=CC=C(NC(=O)[C@@](C)(O)C(F)(F)F)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClF3N2O5S/c1-18(28,19(21,22)23)17(27)24-15-9-8-13(10-14(15)20)31(29,30)12-6-4-11(5-7-12)16(26)25(2)3/h4-10,28H,1-3H3,(H,24,27)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=DTDZLJHKVNTQGZ-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.54808540273721

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
478.057704708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClF3N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzene}sulfonyl)-N,N-dimethylbenzamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.8503982939999997

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
478.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.949088764257496

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.443756097999685

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9908911932746965

> <JCHEM_POLAR_SURFACE_AREA>
103.77999999999999

> <JCHEM_REFRACTIVITY>
109.7407

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-chloro-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamido]benzenesulfonyl}-N,N-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07403

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3-CHLORO-4-{[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]AMINO}PHENYL)SULFONYL]-N,N-DIMETHYLBENZAMIDE

$$$$


name: B08
definition_checksum: aa21829f780e1fc9c07cace01b891c38
format: sdf
definition:
B08
  Mrv0541 02241213242D          

 29 31  0  0  0  0            999 V2000
    4.2064   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064   -4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -3.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4919   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485   -1.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -1.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629   -0.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7774    0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0629    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3485    0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6340    1.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0805    0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320    0.2108    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7445   -0.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3824   -0.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465    0.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4930    1.6397    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    2.0522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9055    2.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    0.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7  8  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07404

> <SMILES>
OC(CC1=CC=CC(=C1)C1=CC(=CC=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
InChIKey=YXQQNSYZOQHKHD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.39817565220835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
434.068426018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.754974133

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
434.3161

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4481822568426637

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.685265587534222

> <JCHEM_PKA_STRONGEST_BASIC>
-5.202324709925713

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
109.554

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-[3-(3-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-HYDROXY-1-PHOSPHONO-2-[1,1';3',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID

$$$$


name: B14
definition_checksum: 20be1f224adf0bc222f495fcbddbaabb
format: sdf
definition:
B14
  Mrv0541 02241213242D          

 28 31  0  0  0  0            999 V2000
   -2.3982   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0550    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    1.6701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6821    1.4719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533    0.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0253    0.0848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    0.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    2.0664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -1.1041    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    1.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5764   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2245   -0.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493    0.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    0.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    2.4627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1781   -0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9789   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2078   -1.6986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357   -2.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8349   -2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6061   -1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0933   -3.8783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
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 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07405

> <SMILES>
NC1=NC2(CCN(CC2)C(=O)C2=CC=C(N=C2)C#N)NC2=C(F)C=CC(F)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H16F2N6O/c20-13-3-4-14(21)16-15(13)17(23)26-19(25-16)5-7-27(8-6-19)18(28)11-1-2-12(9-22)24-10-11/h1-4,10,25H,5-8H2,(H2,23,26)

> <INCHI_KEY>
InChIKey=GIZYIOOBBUHOBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95099872762317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
382.135365574

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16F2N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4'-amino-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)pyridine-2-carbonitrile

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.7573011370000002

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
382.3667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.87767061428977

> <JCHEM_PKA_STRONGEST_BASIC>
5.745055896470318

> <JCHEM_POLAR_SURFACE_AREA>
107.4

> <JCHEM_REFRACTIVITY>
98.8032

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4'-amino-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)pyridine-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(6-CYANO-3-PYRIDYLCARBONYL)-5',8'-DIFLUOROSPIRO[PIPERIDINE-4,2'(1'H)-QUINAZOLINE]-4'-AMINE

$$$$


name: B18
definition_checksum: 825e1eb96f69186f807967e399c1a35a
format: sdf
definition:
B18
  Mrv0541 02241213242D          

 32 35  0  0  0  0            999 V2000
   -2.1335    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4691    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2896    0.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745    1.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4389    1.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6185    1.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    0.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5591    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2161   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0007   -1.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9568   -0.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3131    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    2.1363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281    0.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077    0.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    1.5159    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7270    0.5238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125   -0.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1559    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704    0.1113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5849    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -1.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1690   -0.6272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
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  8 13  1  0  0  0  0
 10 31  1  1  0  0  0
 10 11  1  0  0  0  0
 10 32  1  6  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  2  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07406

> <SMILES>
[H][C@]1(C)CNC(=O)C2=C1C1=CC(=CC=C1N2)C(=O)NC1=NC(=CS1)C(=O)NCCN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N6O3S/c1-11-9-23-20(30)17-16(11)13-8-12(4-5-14(13)24-17)18(28)26-21-25-15(10-31-21)19(29)22-6-7-27(2)3/h4-5,8,10-11,24H,6-7,9H2,1-3H3,(H,22,29)(H,23,30)(H,25,26,28)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=QWFFPYQWUWLDBV-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61369513927613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
440.163059354

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-[2-(dimethylamino)ethyl]-2-C-(4R)-4-methyl-1-oxo-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-6-1,3-thiazole-2,4-diamido

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
1.0770939728746824

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
440.519

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.223163711410837

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.306334038447769

> <JCHEM_PKA_STRONGEST_BASIC>
8.433076702230295

> <JCHEM_POLAR_SURFACE_AREA>
119.21999999999998

> <JCHEM_REFRACTIVITY>
120.61569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-[2-(dimethylamino)ethyl]-2-C-(4R)-4-methyl-1-oxo-2H,3H,4H,9H-pyrido[3,4-b]indole-6-1,3-thiazole-2,4-diamido

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07406

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-N-[4-({[2-(DIMETHYLAMINO)ETHYL]AMINO}CARBONYL)-1,3-THIAZOL-2-YL]-4-METHYL-1-OXO-2,3,4,9-TETRAHYDRO-1H-BETA-CARBOLINE-6-CARBOXAMIDE

$$$$


name: B21
definition_checksum: 16ebfb27ca5e35ca53c2f66f3ea9e9d7
format: sdf
definition:
B21
  Mrv0541 02241213252D          

 16 17  0  0  0  0            999 V2000
    1.4288    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -0.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820   -0.8287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1271   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -1.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829   -2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   -2.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1527   -3.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07407

> <SMILES>
COC1=C(C=CC=C1)C1=CC=C(O1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O4/c1-15-9-5-3-2-4-8(9)10-6-7-11(16-10)12(13)14/h2-7H,1H3,(H,13,14)

> <INCHI_KEY>
InChIKey=CHWVDGYLKPLBES-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.84401542793272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
218.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-methoxyphenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.1006305879999996

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
218.2054

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1299295789414523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.503979468576453

> <JCHEM_POLAR_SURFACE_AREA>
59.67

> <JCHEM_REFRACTIVITY>
57.181999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-methoxyphenyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-METHOXYPHENYL)-2-FUROIC ACID

$$$$


name: B23
definition_checksum: 4c9195c33e693430eb4b2a1f67e7b89d
format: sdf
definition:
B23
  Mrv0541 02241213252D          

 17 18  0  0  0  0            999 V2000
   -1.4031    2.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    2.5399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    1.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0212    0.8174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1012    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2762    0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2088   -0.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0293   -0.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5142   -1.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786   -1.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1268   -1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9473   -1.4745    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2828   -2.2282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4322   -0.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07408

> <SMILES>
OC(=O)C1=CC=C(O1)C1=C(C=CC=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H7NO5/c13-11(14)10-6-5-9(17-10)7-3-1-2-4-8(7)12(15)16/h1-6H,(H,13,14)

> <INCHI_KEY>
InChIKey=XUFDYUSOQQYQRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.244394927275206

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
233.032422339

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H7NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-nitrophenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
2.1982860429999995

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
233.177

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1254524598571733

> <JCHEM_PKA_STRONGEST_BASIC>
-4.889633787241708

> <JCHEM_POLAR_SURFACE_AREA>
96.25999999999999

> <JCHEM_REFRACTIVITY>
58.043500000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-nitrophenyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07408

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-NITROPHENYL)-2-FUROIC ACID

$$$$


name: B28
definition_checksum: 3537b6977899665273892d14147e0c47
format: sdf
definition:
B28
  Mrv0541 02241213252D          

 29 31  0  0  0  0            999 V2000
    5.6302   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3447   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6302   -2.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -2.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9157   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868   -1.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.9066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644   -0.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7394   -1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.9066    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7356   -0.9066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106   -0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0856   -1.7316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 29  1  0  0  0  0
 20 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07409

> <SMILES>
OC(CC1=CC=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
InChIKey=MPBUFKZCEBTBSK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.5338876119616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
434.068426018

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{1-hydroxy-2-[3-(4-phenylphenyl)phenyl]-1-phosphonoethyl}phosphonic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.754974133

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
434.3161

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.448182256842637

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6852655875342704

> <JCHEM_PKA_STRONGEST_BASIC>
-5.202310598877843

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
109.554

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-[3-(4-phenylphenyl)phenyl]-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID

$$$$


name: B29
definition_checksum: 092bf043f956c5c055d600c03eb15976
format: sdf
definition:
B29
  Mrv0541 02241213252D          

 30 33  0  0  0  0            999 V2000
    3.0459   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6598    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    1.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -0.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6689   -0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8619   -0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1590    0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9040    1.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4561    2.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    1.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2011    2.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    3.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    4.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2829    4.6269    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0279    5.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5378    3.8423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    4.1171    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    3.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686    3.3324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2433    5.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 30  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 22 24  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07410

> <SMILES>
OC(CC1=CC(=CC=C1)C1=CC=CC2=C1OC1=C2C=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
InChIKey=BYVXAUZOTGITQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.28036206166073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
448.047690576

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18O8P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.4685832010000004

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
448.2996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4481846490445136

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6852770536032349

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8108164384664582

> <JCHEM_POLAR_SURFACE_AREA>
148.43

> <JCHEM_REFRACTIVITY>
109.5866

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaen-6-yl}phenyl)-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[2-(3-DIBENZOFURAN-4-YL-PHENYL)-1-HYDROXY-1-PHOSPHONO-ETHYL]-PHOSPHONIC ACID

$$$$


name: B2F
definition_checksum: 9812a039dc64ba30b9f8a26effff4f0f
format: sdf
definition:
B2F
  Mrv0541 02241213252D          

 13 13  0  0  0  0            999 V2000
   -0.1554    1.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.7949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5591   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -0.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -0.4426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -1.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    1.2074    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    2.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.7949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0534    0.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07411

> <SMILES>
[H][C@](N)(CC1=CC=CC=C1)B(O)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1

> <INCHI_KEY>
InChIKey=OAZCLPVPUZOYGA-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22224688790515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
165.096109099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12BNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-amino-2-phenylethyl]boronic acid

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
1.5416

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MASS>
164.997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.08322323522267

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
42.9743

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-amino-2-phenylethylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYLALANINE BORONIC ACID

$$$$


name: B2Y
definition_checksum: c2da18fbfa882def21b621cf79855718
format: sdf
definition:
B2Y
  Mrv0541 02241213252D          

 14 15  0  0  0  0            999 V2000
   -0.2468    1.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -0.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -1.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468    1.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4676    0.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -0.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07412

> <SMILES>
NCC1=C(C=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N/c14-10-12-8-4-5-9-13(12)11-6-2-1-3-7-11/h1-9H,10,14H2

> <INCHI_KEY>
InChIKey=YHXKXVFQHWJYOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.22064846767897

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
183.104799421

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13N

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-phenylphenyl)methanamine

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.746239614

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
183.249

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.673208452504488

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
59.66760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-phenylphenyl)methanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07412

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-biphenyl-2-ylmethanamine

$$$$


name: B32
definition_checksum: 08f04c078f2dda104a1ee155d026d613
format: sdf
definition:
B32
  Mrv0541 02241213252D          

 36 38  0  0  0  0            999 V2000
    7.5269    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3835   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9545   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2401    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111    0.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.1178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0468    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -0.1178    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5149    0.2178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8475   -0.9383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2344   -1.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6544   -1.1098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9900   -1.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -0.3953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8874   -0.3091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1931   -0.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1069    0.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2999    0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5970    1.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4040    1.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6589    0.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    0.6754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9558    0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2414   -0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2715   -0.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3023   -0.7290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870   -1.5636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2762    0.1498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  6  0  0  0
 14 16  1  0  0  0  0
 14 33  1  1  0  0  0
 15 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  1  0  0  0
 16 34  1  6  0  0  0
 18 19  1  1  0  0  0
 18 35  1  6  0  0  0
 20 18  1  0  0  0  0
 20 36  1  1  0  0  0
 20 21  1  6  0  0  0
 21 25  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 29  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  2  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07413

> <SMILES>
[H][C@]1(CSCCNCCCCCCCCCC)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H38N6O3S/c1-2-3-4-5-6-7-8-9-10-24-11-12-32-13-16-18(29)19(30)22(31-16)28-15-27-17-20(23)25-14-26-21(17)28/h14-16,18-19,22,24,29-30H,2-13H2,1H3,(H2,23,25,26)/t16-,18-,19-,22-/m1/s1

> <INCHI_KEY>
InChIKey=CJIJFWHOTNCRDA-WGQQHEPDSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
54.77597915507761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
466.272609802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H38N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5S)-2-(6-amino-9H-purin-9-yl)-5-({[2-(decylamino)ethyl]sulfanyl}methyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.7587294396666664

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
466.641

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.013036409223325

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.473910747065712

> <JCHEM_PKA_STRONGEST_BASIC>
10.164483000492398

> <JCHEM_POLAR_SURFACE_AREA>
131.34

> <JCHEM_REFRACTIVITY>
128.4364

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-({[2-(decylamino)ethyl]sulfanyl}methyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07413

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5'-S-[2-(decylamino)ethyl]-5'-thioadenosine

$$$$


name: B34
definition_checksum: f8c8d196f720095349de863f7e8b4e7a
format: sdf
definition:
B34
  Mrv0541 02241213252D          

 29 32  0  0  0  0            999 V2000
    0.4281    3.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    2.5023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    2.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    2.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    1.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5917    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624    0.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    0.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9470   -0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0926   -1.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4595   -2.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8996   -1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -0.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3681   -0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2080    0.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7892   -0.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8754   -0.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5753   -1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  2  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 12  8  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 13  1  0  0  0  0
 16 15  1  0  0  0  0
 16 20  1  0  0  0  0
 16 29  1  1  0  0  0
 16 17  1  6  0  0  0
 17 19  1  0  0  0  0
 18 17  1  0  0  0  0
 20 12  2  0  0  0  0
 20 21  1  0  0  0  0
 22 15  1  0  0  0  0
 23 22  1  0  0  0  0
 23 26  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 25 28  2  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07414

> <SMILES>
[H][C@@]1(C(C)C)N(CC2=CC=CC=C2)C(=O)C(=C1O)C1=NS(=O)(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O4S/c1-13(2)19-20(24)17(21(25)23(19)12-14-8-4-3-5-9-14)18-15-10-6-7-11-16(15)28(26,27)22-18/h3-11,13,19,24H,12H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
InChIKey=XKOAFAIRGVAHRA-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.89563881993871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
396.114377828

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5S)-1-benzyl-4-hydroxy-2-oxo-5-(propan-2-yl)-2,5-dihydro-1H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
2.682461912666667

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
396.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.035799150829757

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.078700805727401

> <JCHEM_PKA_STRONGEST_BASIC>
0.09451977379470677

> <JCHEM_POLAR_SURFACE_AREA>
87.04

> <JCHEM_REFRACTIVITY>
107.01960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5S)-1-benzyl-4-hydroxy-5-isopropyl-2-oxo-5H-pyrrol-3-yl]-1$l^{6},2-benzothiazole-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-1-benzyl-3-(1,1-dioxido-1,2-benzisothiazol-3-yl)-4-hydroxy-5-(1-methylethyl)-1,5-dihydro-2H-pyrrol-2-one

$$$$


name: B35
definition_checksum: 922b03c533cb3e36bdc58772917b89e8
format: sdf
definition:
B35
  Mrv0541 02241213252D          

 29 31  0  0  0  0            999 V2000
   -1.3557   -2.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406   -1.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5051   -1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6846   -1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5790    1.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -4.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -0.3311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8340    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5352   -2.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6913   -3.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503   -3.1733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    0.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221    1.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    1.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4781    2.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9630    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6275    0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9329    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    1.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    1.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6590    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465    2.4309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1727    2.5974    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6478    2.5112    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5083    3.3511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298   -0.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  8 29  1  6  0  0  0
  9 24  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07415

> <SMILES>
[H][C@@](CC1=CC(=CC=C1OC)[N+]([O-])=O)(C1=CNC(N)=N1)C1=CC=C(OC)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19FN4O4/c1-27-17-6-4-13(24(25)26)7-12(17)8-14(16-10-22-19(21)23-16)11-3-5-18(28-2)15(20)9-11/h3-7,9-10,14H,8H2,1-2H3,(H3,21,22,23)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=RFLOFHKRBGKCOB-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.6793398172693

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
386.139033321

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19FN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.5645123429999988

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
386.377

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.641636322721606

> <JCHEM_PKA_STRONGEST_BASIC>
8.918537608464636

> <JCHEM_POLAR_SURFACE_AREA>
118.97999999999999

> <JCHEM_REFRACTIVITY>
102.23789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07415

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(1S)-1-(3-fluoro-4-methoxyphenyl)-2-(2-methoxy-5-nitrophenyl)ethyl]-1H-imidazol-2-amine

$$$$


name: B3H
definition_checksum: ad76a161a23bf398d87b17bdc5dd0e00
format: sdf
definition:
B3H
  Mrv0541 02241213252D          

 22 21  0  0  0  0            999 V2000
    0.4437    0.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4437    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9853    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4143    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8434    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5579   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2724    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -1.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0164   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7310    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4454   -0.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1600    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8728    0.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -0.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -0.2668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3018    0.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874   -1.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018   -1.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5874    0.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 22  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07416

> <SMILES>
[H][C@](CO)(COC(=O)CCCCCCCC)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H30O5/c1-3-5-6-7-8-9-11-15(18)20-13-14(12-17)21-16(19)10-4-2/h14,17H,3-13H2,1-2H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=JCEXPOMAGTUEEX-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.26483351235636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.20932407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.5562891470000006

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
302.4064

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.577784012018387

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834772731431567

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
80.27989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(butanoyloxy)-3-hydroxypropyl nonanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(BUTYRYLOXY)-3-HYDROXYPROPYL NONANOATE

$$$$


name: B4N
definition_checksum: 56dc5abb62482e17ec16bef4edf5ffa4
format: sdf
definition:
B4N
  Mrv0541 02241213252D          

 23 24  0  0  0  0            999 V2000
    2.1483    0.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8627   -0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5772   -1.3286    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5772   -2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2917   -0.9161    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1483   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7193    0.3214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0049   -0.0911    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4076    0.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -0.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8530    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    1.1464    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.2820    0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5675    1.9714    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1386    1.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241    0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  CHG  4   4   1   6  -1  19   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07418

> <SMILES>
OP(=O)(OC1=CC=C(C=C1)[N+]([O-])=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9N2O8P/c15-13(16)9-1-5-11(6-2-9)21-23(19,20)22-12-7-3-10(4-8-12)14(17)18/h1-8H,(H,19,20)

> <INCHI_KEY>
InChIKey=MHSVUSZEHNVFKW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.790813001532662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
340.009651786

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(4-nitrophenoxy)phosphinic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
2.931702898666667

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
340.1822

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8498227521612964

> <JCHEM_POLAR_SURFACE_AREA>
147.39999999999998

> <JCHEM_REFRACTIVITY>
77.8211

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(4-nitrophenoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07418

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
bis(4-nitrophenyl) hydrogen phosphate

$$$$


name: B5R
definition_checksum: a8bb7d3e4616f6d369c0464ef93a71fc
format: sdf
definition:
B5R
  Mrv0541 02241213252D          

 28 29  0  0  0  0            999 V2000
   -2.4672   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -2.8277    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -2.0027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8962   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7527   -0.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0383   -0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3238   -0.3527    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0887   -1.0671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7363    0.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3907    0.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1051   -0.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341   -0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2486    0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6775    1.7098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5341    2.9473    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3591    2.1223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7091    2.1223    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  3  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07419

> <SMILES>
C[C@](O)(COC1=CC=C(Cl)C(F)=C1)C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H13ClF4N2O3/c1-17(27,9-28-12-4-5-14(19)15(20)7-12)16(26)25-11-3-2-10(8-24)13(6-11)18(21,22)23/h2-7,27H,9H2,1H3,(H,25,26)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=SSFVOEAXHZGTRJ-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.21789699624887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
416.055082819

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13ClF4N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.163171200666667

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
416.754

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.823676206846297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.946097777423835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.036680003743371

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
94.35050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-3-(4-chloro-3-fluorophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide

$$$$


name: B65
definition_checksum: a5dd405732815b64ca9aaf8b12fbe020
format: sdf
definition:
B65
  Mrv0541 02241213252D          

 26 27  0  0  0  0            999 V2000
   -2.7963   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -2.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4463   -2.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7963   -0.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338   -1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213   -0.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7338    0.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3213    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5037    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9162    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412    1.5619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1537    2.2763    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    2.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.8638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    2.6888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    0.8474    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4392    0.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    1.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5662    0.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    2.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 22  1  0  0  0  0
 17 26  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07420

> <SMILES>
[H][C@@](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)(P(O)(O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=RCGCZPXSRLLKCK-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89536285832408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
386.058910164

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19O7PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
2.2690140936666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
386.357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.5980738700828971

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.1094700759931966

> <JCHEM_PKA_STRONGEST_BASIC>
-8.701867414633448

> <JCHEM_POLAR_SURFACE_AREA>
121.12999999999998

> <JCHEM_REFRACTIVITY>
92.11129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07420

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

$$$$


name: B66
definition_checksum: 8661476ea4dd4868a47bb67012775dc3
format: sdf
definition:
B66
  Mrv0541 02241213252D          

 30 31  0  0  0  0            999 V2000
   -2.5129   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6563   -1.8888    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.3707   -1.4763    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6563   -2.7138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7984   -0.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -0.2388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0431   -0.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7819    0.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3450    0.1737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3450    0.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0595   -0.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7740    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884   -0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2029    0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    2.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    3.0612    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3134    2.2362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6634    2.2362    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1607    0.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 30  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  3  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  CHG  2   4   1   5  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07421

> <SMILES>
[H][C@](O)(NC1=CC(=C(C=C1)C#N)C(F)(F)F)[C@@](C)(O)COC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F3N3O5/c1-17(26,10-29-14-6-4-13(5-7-14)24(27)28)16(25)23-12-3-2-11(9-22)15(8-12)18(19,20)21/h2-8,16,23,25-26H,10H2,1H3/t16-,17+/m1/s1

> <INCHI_KEY>
InChIKey=INVUBEGZQHQAMY-SJORKVTESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.918319585674624

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
411.104205252

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16F3N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.050020194333333

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MASS>
411.3319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.228134647337141

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.566163422643914

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0300811367456264

> <JCHEM_POLAR_SURFACE_AREA>
131.33

> <JCHEM_REFRACTIVITY>
97.45460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(1R,2S)-1,2-dihydroxy-2-methyl-3-(4-nitrophenoxy)propyl]amino}-2-(trifluoromethyl)benzonitrile

$$$$


name: B67
definition_checksum: cc91e1b2d69a0ab7bf40f17b837e2d7e
format: sdf
definition:
B67
  Mrv0541 02241213252D          

 32 33  0  0  0  0            999 V2000
   -2.4887    2.8878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    2.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3137    2.0628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6637    2.0628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887    1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    1.2378    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6321    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9176    2.0628    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2032    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -0.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453    0.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -0.4122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0433   -1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7817    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -0.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    0.4128    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -0.4122    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9415   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560   -2.0622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271   -2.8872    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7981   -2.0622    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  1  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
M  CHG  2   8   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07422

> <SMILES>
C[C@](O)(COC1=C(F)C(F)=C(F)C(F)=C1F)C(=O)NC1=CC=C(C(=C1)C(F)(F)F)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F8N2O5/c1-16(29,5-32-14-12(21)10(19)9(18)11(20)13(14)22)15(28)26-6-2-3-8(27(30)31)7(4-6)17(23,24)25/h2-4,29H,5H2,1H3,(H,26,28)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=MMNRWNREMUMYQG-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.120308951775286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
474.04619708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H10F8N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.213822270666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MASS>
474.2589

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.150010587628255

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.771848939493555

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0369049413974905

> <JCHEM_POLAR_SURFACE_AREA>
104.38000000000001

> <JCHEM_REFRACTIVITY>
92.0144

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-pentafluorophenoxypropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(pentafluorophenoxy)propanamide

$$$$


