# compounds

name: W42
definition_checksum: 68447508135995792ff7bacadc756b75
format: sdf
definition:
W42
  Mrv0541 02241214162D          

 31 33  0  0  0  0            999 V2000
   -6.6881    3.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3525    3.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320    2.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1965    2.2228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0404    1.3829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8844    0.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199    1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0774    0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5622   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1522   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8667   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5812   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -0.4490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0101   -1.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2957   -2.0990    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    0.3760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1535   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9072   -1.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4592   -2.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0467   -3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2398   -2.9195    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 10  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
  9 11  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  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  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08721

> <SMILES>
OCCOCOCC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26Cl2N2O6/c22-18-10-15(21-24-5-8-30-21)11-19(23)20(18)29-7-3-1-2-4-17-12-16(25-31-17)13-28-14-27-9-6-26/h10-12,26H,1-9,13-14H2

> <INCHI_KEY>
InChIKey=JLSNWEWWUSOSMP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
50.2939114202544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
472.116791988

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H26Cl2N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-1,2-oxazol-3-yl)methoxy]methoxy}ethan-1-ol

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.664638265333333

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
473.347

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115898708553182

> <JCHEM_PKA_STRONGEST_BASIC>
2.734325293387959

> <JCHEM_POLAR_SURFACE_AREA>
95.54

> <JCHEM_REFRACTIVITY>
117.24409999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-1,2-oxazol-3-yl)methoxy]methoxy}ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PENTYL)-3-(HYDROXYETHYL OXYMETHYLENEOXYMETHYL) ISOXAZOLE

$$$$


name: W43
definition_checksum: 7c53a6cc000c475bb961d13daa76d6cf
format: sdf
definition:
W43
  Mrv0541 02241214162D          

 28 30  0  0  0  0            999 V2000
   -5.5396    0.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0916    0.7724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6791    1.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8721    1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7859    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3570    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6425    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9280    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2135    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2154    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    0.4949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588    0.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    0.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3588   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -0.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.1551    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414   -0.8195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0935   -1.4326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9139   -1.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6810   -2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8740   -1.9756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027   -0.8875    0.0000 H   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  2  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  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
 12 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 20  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
 20 21  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  1  1  0  0  0
 24 26  1  0  0  0  0
 24 28  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08722

> <SMILES>
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClN2O3/c1-15-12-18(27-24-15)8-6-4-3-5-7-11-25-20-10-9-17(13-19(20)22)21-23-16(2)14-26-21/h9-10,12-13,16H,3-8,11,14H2,1-2H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=WOJFAPUTPSWFLJ-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.71130346150268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
390.171020447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
5.66

> <JCHEM_LOGP>
5.167404064000001

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
390.904

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.058899373376828

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
107.4614

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(7-{2-chloro-4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(7-(6-CHLORO-4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

$$$$


name: W54
definition_checksum: b865cdb38e80e05fcca314601c6b1088
format: sdf
definition:
W54
  Mrv0541 02241214162D          

 25 27  0  0  0  0            999 V2000
   -4.6922    2.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3566    1.6203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5496    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4633    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2171    0.2926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7691    0.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6052    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238    0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.4533    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9673    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9673   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5383   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8238   -1.0219    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6818   -1.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356   -0.6863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9876   -1.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5751   -2.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7681   -1.8424    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
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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
 12 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
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08723

> <SMILES>
CC1=NOC(CCCCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20Cl2N2O3/c1-12-9-14(25-22-12)5-3-2-4-7-23-17-15(19)10-13(11-16(17)20)18-21-6-8-24-18/h9-11H,2-8H2,1H3

> <INCHI_KEY>
InChIKey=JJDHAOLOHQTGMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.55154116421343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
382.08509793

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.92

> <JCHEM_LOGP>
4.465736385666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
383.269

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.76864013532892

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
98.6454

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{5-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]pentyl}-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLY)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

$$$$


name: W56
definition_checksum: 1b3f60491ae93eb43e12912cbee106b1
format: sdf
definition:
W56
  Mrv0541 02241214162D          

 25 27  0  0  0  0            999 V2000
   -4.5851    0.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1371    0.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0602    2.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9177    1.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1170    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    0.6461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843    0.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1699   -0.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3133   -1.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -0.6683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -1.2814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4395   -1.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2065   -1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -1.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282   -0.7363    0.0000 H   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  2  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  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
 12 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
 16 19  1  0  0  0  0
 17 18  2  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  1  1  0  0  0
 21 23  1  0  0  0  0
 21 25  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08724

> <SMILES>
[H][C@]1(C)COC(=N1)C1=CC=C(OCCCCCC2=CC(C)=NO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-14-12-18(24-21-14)6-4-3-5-11-22-17-9-7-16(8-10-17)19-20-15(2)13-23-19/h7-10,12,15H,3-6,11,13H2,1-2H3/t15-/m0/s1

> <INCHI_KEY>
InChIKey=UXIYKMARWUSIKU-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35008524339242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
328.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)-1,2-oxazole

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.6742220576666673

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
328.4055

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.7313205850480853

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
93.45460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-(5-{4-[(4S)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}pentyl)-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-(4-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)PENTYL)-3-METHYL ISOXAZOLE

$$$$


name: W59
definition_checksum: 26c15adf30cf086d93983c4d580ef530
format: sdf
definition:
W59
  Mrv0541 02241214162D          

 28 30  0  0  0  0            999 V2000
   -5.5848    0.1527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1368    0.7658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7243    1.4803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0599    2.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    1.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8311    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4022    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6877    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9732    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846    0.4883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136    0.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281    0.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0281   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5991   -0.7492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4962   -0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0482   -1.4392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8687   -1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043   -0.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6357   -2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -1.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2575   -0.8941    0.0000 H   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  2  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  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
 12 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 20  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 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 26  1  0  0  0  0
 23 28  1  6  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08725

> <SMILES>
[H][C@]1(CC)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O3/c1-3-19-16-26-22(23-19)18-10-12-20(13-11-18)25-14-8-6-4-5-7-9-21-15-17(2)24-27-21/h10-13,15,19H,3-9,14,16H2,1-2H3/t19-/m0/s1

> <INCHI_KEY>
InChIKey=PZDSRPCFNWOUFP-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.56727472123002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
370.225642836

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
5.68

> <JCHEM_LOGP>
5.085881782666668

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
370.4852

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.721637902017823

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
107.18060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(7-{4-[(4S)-4-ethyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08725

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(7-(5-HYDRO-4-ETHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

$$$$


name: W71
definition_checksum: 50ba06f46ec9e9463829b22ef9a95dc9
format: sdf
definition:
W71
  Mrv0541 02241214172D          

 25 27  0  0  0  0            999 V2000
   -4.9502    0.0785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5023    0.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4253    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2828    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1966    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4821    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3387    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0903    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9482   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -1.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1308   -0.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6828   -1.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703   -2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633   -2.0564    0.0000 O   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  2  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  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
 12 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 20  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 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08726

> <SMILES>
CC1=NOC(CCCCCCCOC2=CC=C(C=C2)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2O3/c1-16-15-19(25-22-16)7-5-3-2-4-6-13-23-18-10-8-17(9-11-18)20-21-12-14-24-20/h8-11,15H,2-7,12-14H2,1H3

> <INCHI_KEY>
InChIKey=FKLJPTJMIBLJAV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.53442421814778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
342.194342708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{7-[4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.146784363

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
342.432

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9916735337192732

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
98.23780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disoxaril

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(7-(4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

$$$$


name: W8R
definition_checksum: f1d2d7dd0a0db06fc5b458472822acb4
format: sdf
definition:
W8R
  Mrv0541 02241214172D          

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   -5.2872    0.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8392    0.7706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4267    1.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7623    2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6197    1.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5335    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1046    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3901    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9611    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2467    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4678    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1823    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3459   -1.4345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1663   -1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334   -2.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1264   -1.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551   -0.8893    0.0000 H   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  2  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  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
 12 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 20  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 21  1  0  0  0  0
 19 20  2  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  1  6  0  0  0
 23 25  1  0  0  0  0
 23 27  1  1  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08727

> <SMILES>
[H][C@@]1(C)COC(=N1)C1=CC=C(OCCCCCCCC2=CC(C)=NO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
InChIKey=NEAZMARKCJKUMF-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.67428154801096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
356.209992772

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.563359387666668

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
356.4586

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.731320663604292

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
102.65660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-5-(7-{4-[(4R)-4-methyl-4,5-dihydro-1,3-oxazol-2-yl]phenoxy}heptyl)-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(7-(5-HYDRO-4-METHYL-2-OXAZOLYL)PHENOXY)HEPTYL)-3-METHYL ISOXAZOLE

$$$$


name: W91
definition_checksum: 271a5b5353ecc898eb490f6d753f80e9
format: sdf
definition:
W91
  Mrv0541 02241214172D          

 23 25  0  0  0  0            999 V2000
   -3.6565    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9920    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8495    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7633    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5169    0.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    0.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946    0.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    0.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236    1.4926    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2380    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2380   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5236   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -0.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0946   -0.9824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7062   -0.6469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2582   -1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8457   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0387   -1.8029    0.0000 O   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  6  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08728

> <SMILES>
CC1=NOC(CCCOC2=C(Cl)C=C(C=C2Cl)C2=NCCO2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16Cl2N2O3/c1-10-7-12(23-20-10)3-2-5-21-15-13(17)8-11(9-14(15)18)16-19-4-6-22-16/h7-9H,2-6H2,1H3

> <INCHI_KEY>
InChIKey=TUGBWRGTMLOFAX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.31549223475902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
354.053797802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.5765990556666662

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MASS>
355.216

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.658863491874989

> <JCHEM_POLAR_SURFACE_AREA>
56.85000000000001

> <JCHEM_REFRACTIVITY>
89.44339999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{3-[2,6-dichloro-4-(4,5-dihydro-1,3-oxazol-2-yl)phenoxy]propyl}-3-methyl-1,2-oxazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-(2,6-DICHLORO-4-(4,5-DIHYDRO-2-OXAZOLYL)PHENOXY)PROPYL)-3-METHYL ISOXAZOLE

$$$$


name: WAN
definition_checksum: 3c9b8059ce3478c48bd8bad77f5200f1
format: sdf
definition:
WAN
  Mrv0541 02241214172D          

 26 28  0  0  0  0            999 V2000
   -3.7238    2.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688    1.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619    1.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069    0.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078    0.4655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8918   -0.3595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4069   -1.0269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6223   -0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9078   -2.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934   -0.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1934    0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5211    0.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074    1.2860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4143    1.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7499    2.2112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    2.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9962    2.5467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8268    0.7430    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2748    0.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2309   -0.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025   -1.7389    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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 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
 15 23  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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
 22 23  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08729

> <SMILES>
CCCC1=NN(C)C2=C1N=C(NC2=O)C1=C(OCC)SC(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O4S2/c1-4-6-9-11-12(20(3)19-9)14(21)18-13(17-11)8-7-10(26(16,22)23)25-15(8)24-5-2/h7H,4-6H2,1-3H3,(H2,16,22,23)(H,17,18,21)

> <INCHI_KEY>
InChIKey=FENWRHVHBZQJGW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14427642095441

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
397.087845501

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N5O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethoxy-4-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.1695521569999994

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
397.472

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.191192536857221

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.832327385867819

> <JCHEM_PKA_STRONGEST_BASIC>
-1.576479165860901

> <JCHEM_POLAR_SURFACE_AREA>
128.67

> <JCHEM_REFRACTIVITY>
109.45599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-ethoxy-4-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}thiophene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-ethoxy-4-(1-methyl-7-oxo-3-propyl-6,7-dihydro-1H-pyrazolo[4,3-d]pyrimidin-5-yl)thiophene-2-sulfonamide

$$$$


name: WBT
definition_checksum: 6a307c8a957ed53f4ab363268c5d0541
format: sdf
definition:
WBT
  Mrv0541 02241214172D          

 33 37  0  0  0  0            999 V2000
    2.2281    1.9605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136   -0.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7991   -1.3395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0847   -0.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6298   -1.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6701    3.0505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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 18 19  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
 28 29  1  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08730

> <SMILES>
FC1=CC(=CC(=C1)C(=O)NC1=CC=C2C=CN(CCC3=CC=NC=C3)C2=C1)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H25FN4O2/c27-22-15-21(16-24(17-22)30-11-13-33-14-12-30)26(32)29-23-2-1-20-6-10-31(25(20)18-23)9-5-19-3-7-28-8-4-19/h1-4,6-8,10,15-18H,5,9,11-14H2,(H,29,32)

> <INCHI_KEY>
InChIKey=CPFBZMFUCGHBAP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.91871487990753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
444.196154269

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H25FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]-1H-indol-6-yl}benzamide

> <ALOGPS_LOGP>
3.92

> <JCHEM_LOGP>
4.2152759190000015

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
444.5007

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.350993799258728

> <JCHEM_PKA_STRONGEST_BASIC>
5.529993484023172

> <JCHEM_POLAR_SURFACE_AREA>
59.39

> <JCHEM_REFRACTIVITY>
128.5049

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-5-(morpholin-4-yl)-N-{1-[2-(pyridin-4-yl)ethyl]indol-6-yl}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08730

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-FLUORO-5-MORPHOLIN-4-YL-N-[1-(2-PYRIDIN-4-YLETHYL)-1H-INDOL-6-YL]BENZAMIDE

$$$$


name: WH6
definition_checksum: e85639d55046ab0c9cbeb8faf741e761
format: sdf
definition:
WH6
  Mrv0541 02241214172D          

 31 34  0  0  0  0            999 V2000
   -0.3365   -1.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2464   -0.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612   -0.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2328   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6197   -2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649   -1.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7342   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1211   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9095    0.7120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3297    1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5594    2.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0551    0.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1910    2.1764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6434    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    2.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9289   -0.1371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4791   -0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 12 13  1  0  0  0  0
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 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
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 21 22  1  0  0  0  0
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 22 26  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  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
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08731

> <SMILES>
[H][C@](CC(O)=O)(CC1=CC=CC2=CC=CC=C12)N1C(=O)C2=CC=C(C=C2C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H17NO6/c25-20(26)12-16(10-14-6-3-5-13-4-1-2-7-17(13)14)24-21(27)18-9-8-15(23(29)30)11-19(18)22(24)28/h1-9,11,16H,10,12H2,(H,25,26)(H,29,30)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=GPOKTQCDBPECSS-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.763096789125406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
403.105587281

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H17NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-1-carboxy-3-(naphthalen-1-yl)propan-2-yl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.352056205666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
403.3842

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.204578826683018

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.333263526590411

> <JCHEM_PKA_STRONGEST_BASIC>
-6.476296651199387

> <JCHEM_POLAR_SURFACE_AREA>
111.97999999999999

> <JCHEM_REFRACTIVITY>
107.73969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2R)-1-carboxy-3-(naphthalen-1-yl)propan-2-yl]-1,3-dioxoisoindole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(1R)-2-carboxy-1-(naphthalen-1-ylmethyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

$$$$


name: WR1
definition_checksum: 118d6590a704d932fd72d8d2054c3bb7
format: sdf
definition:
WR1
  Mrv0541 02241214172D          

 31 32  0  0  0  0            999 V2000
   -2.7638   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7638    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4783    0.8668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1928    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3362    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6217    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9073    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494    0.8668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3349    0.4543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3349   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8085   -0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940   -0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    0.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    1.6918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8085    0.8668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8085    1.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230    0.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.3707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3349    1.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
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 12 11  1  6  0  0  0
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 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
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  1  0  0  0
 23 31  1  1  0  0  0
 25 27  1  0  0  0  0
 25 26  2  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>
DB08732

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O5/c1-16(20(26)12-13-25)23-21(27)19(14-17-8-4-2-5-9-17)24-22(28)29-15-18-10-6-3-7-11-18/h2-11,16,19,25H,12-15H2,1H3,(H,23,27)(H,24,28)/t16-,19+/m1/s1

> <INCHI_KEY>
InChIKey=UUOOAGBWJUGBMV-APWZRJJASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.246121560409534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
398.184171952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-1-{[(2R)-5-hydroxy-3-oxopentan-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
2.453097125

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
398.4522

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.740595001021525

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.70042598132239

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4419724328214034

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
108.04639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-1-{[(2R)-5-hydroxy-3-oxopentan-2-yl]carbamoyl}-2-phenylethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NALPHA-[(BENZYLOXY)CARBONYL]-N-[(1R)-4-HYDROXY-1-METHYL-2-OXOBUTYL]-L-PHENYLALANINAMIDE

$$$$


name: WR2
definition_checksum: 73f0494720632213e2a7722e6035b5b6
format: sdf
definition:
WR2
  Mrv0541 02241214172D          

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    3.0436    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.3896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    6.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    6.3896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7581    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5831    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    5.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4726    6.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    6.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    5.5646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9015    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4726    7.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    8.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7594    7.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4739    6.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2275    6.7252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7796    6.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3671    5.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5601    5.5691    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524    6.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    7.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    6.0976    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  6  0  0  0
  5 32  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  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  1  6  0  0  0
 13 18  1  0  0  0  0
 13 33  1  1  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  1  0  0  0  0
 18 23  1  1  0  0  0
 18 34  1  1  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  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  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08733

> <SMILES>
[H][C@@](CNC(=O)C1=NC=CS1)(C(=O)NO)[C@@]([H])(CC(C)C)C(=O)N[C@]([H])(C(=O)NC)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C20H33N5O5S/c1-11(2)9-12(15(26)24-14(17(28)21-6)20(3,4)5)13(16(27)25-30)10-23-18(29)19-22-7-8-31-19/h7-8,11-14,30H,9-10H2,1-6H3,(H,21,28)(H,23,29)(H,24,26)(H,25,27)/t12-,13+,14-/m1/s1

> <INCHI_KEY>
InChIKey=GAHIXYNNFMCKFQ-HZSPNIEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.95107052485555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
455.220239881

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H33N5O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylformamido)methyl]butanediamide

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.5209379563333338

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
455.572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.887026004371403

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.851152652611058

> <JCHEM_PKA_STRONGEST_BASIC>
0.3805822218100595

> <JCHEM_POLAR_SURFACE_AREA>
149.52000000000004

> <JCHEM_REFRACTIVITY>
115.66549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-N-[(1S)-2,2-dimethyl-1-(methylcarbamoyl)propyl]-N'-hydroxy-2-(2-methylpropyl)-3-[(1,3-thiazol-2-ylformamido)methyl]butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R)-N^1^-[(1S)-2,2-DIMETHYL-1-(METHYLCARBAMOYL)PROPYL]-N^4^-HYDROXY-2-(2-METHYLPROPYL)-3-{[(1,3-THIAZOL-2-YLCARBONYL)AMINO]METHYL}BUTANEDIAMIDE

$$$$


name: WRA
definition_checksum: ef5f179b33889b1eea9f97cd8a05af46
format: sdf
definition:
WRA
  Mrv0541 02241214172D          

 24 25  0  0  0  0            999 V2000
   -1.7538   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683   -0.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1828    0.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    0.3201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0394    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3896    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1041    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8185    0.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475    0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330   -0.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3166   -1.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9293   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8972   -0.9174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6764   -0.9174    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2475   -1.7424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1 19  1  0  0  0  0
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  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 22  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
 16 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08734

> <SMILES>
CC1(C)N=C(N)N=C(N)N1OCCCOC1=CC(Cl)=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)

> <INCHI_KEY>
InChIKey=MJZJYWCQPMNPRM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.000963968553954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
393.052607966

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H18Cl3N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,6-dihydro-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.799528057666666

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MASS>
394.684

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.999371066141148

> <JCHEM_PKA_STRONGEST_BASIC>
7.268258501231137

> <JCHEM_POLAR_SURFACE_AREA>
98.46

> <JCHEM_REFRACTIVITY>
94.3205

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,6-dimethyl-1-[3-(2,4,5-trichlorophenoxy)propoxy]-1,3,5-triazine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,6-DIMETHYL-1-[3-(2,4,5-TRICHLOROPHENOXY)PROPOXY]-1,6-DIHYDRO-1,3,5-TRIAZINE-2,4-DIAMINE

$$$$


name: WRR
definition_checksum: 5f2d5ef98812d083fae45c591cab26ff
format: sdf
definition:
WRR
  Mrv0541 02241214172D          

 25 27  0  0  0  0            999 V2000
    1.8608   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    0.3818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2826    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    1.6193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7116    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4260   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7116    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1463    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -0.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2897   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753   -1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8608   -0.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7883    0.6738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9971    1.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 11 13  1  0  0  0  0
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 17 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>
DB08735

> <SMILES>
[H][C@@](C)(O)C[C@]([H])(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m0/s1

> <INCHI_KEY>
InChIKey=ZUJMMGHIYSAEOU-SWLSCSKDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.76958790462032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1R,3S)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7152200126666663

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
310.3438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.643393855266755

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.404385451429843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5224604068218177

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
87.9911

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(1R,3S)-3-hydroxy-1-phenylbutyl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-3-[(1S,3R)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE

$$$$


name: WRS
definition_checksum: c734a7345907f8f0a0fa531295a4443d
format: sdf
definition:
WRS
  Mrv0541 02241214172D          

 25 27  0  0  0  0            999 V2000
    2.0009   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1426    0.2760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1426    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570    1.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5715    1.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8570   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2860   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5715    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153    0.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7153   -1.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009   -0.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
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  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 13 14  2  0  0  0  0
 14 23  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
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08736

> <SMILES>
[H][C@](C)(O)C[C@@]([H])(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,12,15,20-21H,11H2,1H3/t12-,15+/m1/s1

> <INCHI_KEY>
InChIKey=ZUJMMGHIYSAEOU-DOMZBBRYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.75091512293406

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
310.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.7152200126666663

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
310.3438

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.643393855266755

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.404385451429843

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5224604068218177

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
87.9911

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(1S,3R)-3-hydroxy-1-phenylbutyl]chromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08736

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-3-[(1S,3S)-3-HYDROXY-1-PHENYLBUTYL]-2H-CHROMEN-2-ONE

$$$$


name: WST
definition_checksum: 6a3a9460d3bbf192a03523afe85af196
format: sdf
definition:
WST
  Mrv0541 02241214172D          

 24 27  0  0  0  0            999 V2000
    0.9841   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287   -2.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2433   -1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6333   -1.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1987   -0.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9395    0.3345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149    0.3087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2751   -0.4183    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1595   -1.1196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3731   -1.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1369   -1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763   -0.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    1.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    2.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    2.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 15  1  6  0  0  0
  9 22  1  1  0  0  0
 10 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  1  0  0  0
 11 12  1  0  0  0  0
 11 24  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 21  2  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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08737

> <SMILES>
[H][C@@]12CCC[C@]1([H])[C@@]([H])(OC1=CC=CC(O)=C21)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O3/c19-12-9-7-11(8-10-12)18-14-4-1-3-13(14)17-15(20)5-2-6-16(17)21-18/h2,5-10,13-14,18-20H,1,3-4H2/t13-,14+,18+/m1/s1

> <INCHI_KEY>
InChIKey=FSYFYSFYUHBIHE-GLJUWKHASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.065075349546404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-13-ol

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
4.109975950666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
282.3337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.092035987377317

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.352741527636079

> <JCHEM_PKA_STRONGEST_BASIC>
-4.891336765281121

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
80.4954

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7R)-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-13-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AS,4R,9BR)-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-9-OL

$$$$


name: X98
definition_checksum: 7bcc3b012a3365508cc7f544470404b2
format: sdf
definition:
X98
  Mrv0541 02241214172D          

 34 38  0  0  0  0            999 V2000
   -0.5006   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139   -1.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -0.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    1.0515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2139    2.7015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3573    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6428    1.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9284    1.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    1.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    2.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    3.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2151   -1.4235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -2.2440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6882   -2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8597   -3.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083   -2.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5208   -1.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687   -1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964   -2.5411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3514   -1.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  6 15  2  0  0  0  0
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  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
 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  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  6  0  0  0
 23 26  1  0  0  0  0
 23 34  1  1  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 33  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08738

> <SMILES>
[H][C@]1(CCCN1C(=O)CCN1C(=O)C(=NC2=CC=CC=C12)C1=CC=CC=C1)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N4O3/c31-23(29-17-8-13-22(29)25(32)28-15-6-7-16-28)14-18-30-21-12-5-4-11-20(21)27-24(26(30)33)19-9-2-1-3-10-19/h1-5,9-12,22H,6-8,13-18H2/t22-/m0/s1

> <INCHI_KEY>
InChIKey=KWCKZIJGKMCYCI-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.355321108120506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
444.216140782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H28N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-oxo-3-[(2S)-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]propyl}-3-phenyl-1,2-dihydroquinoxalin-2-one

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.247151140666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
444.5255

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3884561374878142

> <JCHEM_POLAR_SURFACE_AREA>
73.29

> <JCHEM_REFRACTIVITY>
127.2636

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-oxo-3-[(2S)-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{3-oxo-3-[(2S)-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]propyl}-3-phenylquinoxalin-2(1H)-one

$$$$


name: X99
definition_checksum: 38ee7134b36da610c9bea92f6902be3c
format: sdf
definition:
X99
  Mrv0541 02241214172D          

 30 33  0  0  0  0            999 V2000
    0.1998    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2127    0.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0248    0.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5318    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 18 16  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  6  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
 20 23  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 24 20  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 29  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>
DB08739

> <SMILES>
[H][C@]1(CC(F)(F)CN1C(=O)CCN1C(=O)C2=C(C=CC=C2)C1=O)C(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1

> <INCHI_KEY>
InChIKey=ZSXNPAWXICXNGZ-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.671204484795304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
405.150012585

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H21F2N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(2S)-4,4-difluoro-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]-3-oxopropyl}-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.8080721386666675

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
405.3952

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.503706331485137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8450539865496842

> <JCHEM_POLAR_SURFACE_AREA>
78

> <JCHEM_REFRACTIVITY>
98.7484

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{3-[(2S)-4,4-difluoro-2-[(pyrrolidin-1-yl)carbonyl]pyrrolidin-1-yl]-3-oxopropyl}isoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{3-[(2S)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2H)-dione

$$$$


name: XAO
definition_checksum: 393daa1079c404ded70271be3e022f74
format: sdf
definition:
XAO
  Mrv0541 02241214172D          

 20 20  0  0  0  0            999 V2000
    0.1452    0.1186    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1452   -0.7064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5693    0.5311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5693    1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837    0.1186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2837   -0.7064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9982    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4272    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8597    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    0.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031    0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886   -1.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0031   -0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3605   -0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    0.8231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7780   -0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  1 18  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 19  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 20  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08740

> <SMILES>
[H][C@](N)(CC1CCCCC1)[C@@]([H])(O)[C@@]([H])(O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/t12-,13-,14+/m0/s1

> <INCHI_KEY>
InChIKey=KGYZGGUJJIVOQX-MELADBBJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.71133764020168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
243.219829177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H29NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.2654546350000007

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
243.3856

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.10370466404633

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.515821735894026

> <JCHEM_PKA_STRONGEST_BASIC>
9.494643927215412

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
70.3592

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S)-2-amino-1-cyclohexyl-6-methylheptane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CYCLOHEXYLMETHYL-2,3-DIHYDROXY-5-METHYL-HEXYLAMIDE

$$$$


name: XCF
definition_checksum: 789f930442f6c1323a41b2b480d83015
format: sdf
definition:
XCF
  Mrv0541 02241214172D          

 27 30  0  0  0  0            999 V2000
   -3.2019    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874    1.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    1.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    2.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850    0.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7994   -0.9054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5139   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9264   -2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -1.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440   -2.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -2.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584   -0.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7729   -1.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4874   -0.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3051   -0.6134    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
  3  7  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
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 14 18  1  0  0  0  0
 14 27  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  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
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08741

> <SMILES>
[H][C@@]1(OC2=C(OC)C(OC)=CC(CC3=C(N)N=C(N)N=C3)=C2C=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N4O3/c1-24-15-8-11(7-12-9-22-19(21)23-18(12)20)13-5-6-14(10-3-4-10)26-16(13)17(15)25-2/h5-6,8-10,14H,3-4,7H2,1-2H3,(H4,20,21,22,23)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=HWJPWWYTGBZDEG-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
37.51225449555704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.16919059

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
2.4853946479999998

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
354.403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.32292783046178

> <JCHEM_PKA_STRONGEST_BASIC>
7.153362557172129

> <JCHEM_POLAR_SURFACE_AREA>
105.51

> <JCHEM_REFRACTIVITY>
101.9948

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[[(2R)-2-cyclopropyl-7,8-dimethoxy-2H-chromen-5-yl]methyl]pyrimidine-2,4-diamine

$$$$


name: XE4
definition_checksum: 8a45d69799d7e0b4fc1e4107bda29b86
format: sdf
definition:
XE4
  Mrv0541 02241214172D          

 33 35  0  0  0  0            999 V2000
    2.1226   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1226   -3.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4081   -4.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -3.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6937   -3.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -1.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -0.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -2.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8371   -4.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -4.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -0.2598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0208    0.5652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6937    0.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054    0.8202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0604    1.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    2.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0801    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351    5.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955    4.9982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647    4.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6283   -3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937   -4.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -0.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3925    1.2331    0.0000 H   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
  2 11  1  1  0  0  0
  2 30  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  4 31  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 33  1  1  0  0  0
 21 22  3  0  0  0  0
 22 23  1  0  0  0  0
 23 24  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>
DB08742

> <SMILES>
C=C1\C(=C/C=C2\CCC[C@]3(C)[C@]([H])(CC[C@@]23[H])C#CC#CC(C)(O)C)C[C@](O)([H])C[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O3/c1-18-20(16-22(27)17-24(18)28)11-10-19-8-7-15-26(4)21(12-13-23(19)26)9-5-6-14-25(2,3)29/h10-11,21-24,27-29H,1,7-8,12-13,15-17H2,2-4H3/b19-10+,20-11-/t21-,22+,23-,24-,26+/m0/s1

> <INCHI_KEY>
InChIKey=CEEUUHVULXTFGS-BQXVGYHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.31729527064927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
394.250794954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H34O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.3890426896666668

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
394.5464

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.622072121024193

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.06476279990752

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7596614720148223

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
120.55269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-(5-hydroxy-5-methylhexa-1,3-diyn-1-yl)-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,3-CYCLOHEXANEDIOL, 4-METHYLENE-5-[(2E)-[(1S,3AS,7AS)-OCTAHYDRO-1-(5-HYDROXY-5-METHYL-1,3-HEXADIYNYL)-7A-METHYL-4H-INDEN-4-YLIDENE]ETHYLIDENE]-, (1R,3S,5Z)

$$$$


name: XIH
definition_checksum: 700baa36e82e1d0aa8b523302cec1709
format: sdf
definition:
XIH
  Mrv0541 02241214172D          

 30 33  0  0  0  0            999 V2000
    0.5644    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5644    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7051    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9426    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    0.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9426    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4359   -1.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1810   -2.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740   -2.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9850   -2.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    1.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789   -0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    1.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5301    0.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801    0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1801   -0.6037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2202    0.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0769   -1.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1780   -2.0245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -2.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    1.6502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2789    2.4752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7078    1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4757   -0.3949    0.0000 H   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
  1 22  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  6  0  0  0
  5 30  1  1  0  0  0
  6 18  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 25  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  3  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 29  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
 19 20  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08743

> <SMILES>
[H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC1=CC=CC=C1C#N)C(=O)N(C)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O2/c1-24-17-16(18(28)25(2)20(24)29)27(11-14-7-4-3-6-13(14)10-21)19(23-17)26-9-5-8-15(22)12-26/h3-4,6-7,15H,5,8-9,11-12,22H2,1-2H3/t15-/m1/s1

> <INCHI_KEY>
InChIKey=XJNKUWDMCBZMTG-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.40319795589464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.191323015

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-7-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.4957983056666664

> <ALOGPS_LOGS>
-2.66

> <JCHEM_MASS>
393.4423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.863575456682783

> <JCHEM_POLAR_SURFACE_AREA>
111.49000000000001

> <JCHEM_REFRACTIVITY>
109.22829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({8-[(3R)-3-aminopiperidin-1-yl]-1,3-dimethyl-2,6-dioxopurin-7-yl}methyl)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08743

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({8-[(3R)-3-AMINOPIPERIDIN-1-YL]-1,3-DIMETHYL-2,6-DIOXO-1,2,3,6-TETRAHYDRO-7H-PURIN-7-YL}METHYL)BENZONITRILE

$$$$


name: XM5
definition_checksum: ed84ec45da5039ad36bd2c6171280462
format: sdf
definition:
XM5
  Mrv0541 02241214172D          

 17 19  0  0  0  0            999 V2000
   -1.7845    1.7031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3499    1.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5253    1.0277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1354    1.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0907    0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339    0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9697   -0.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    0.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -1.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461   -1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4807   -0.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053   -0.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7399    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6953   -1.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -1.8546    0.0000 C   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
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  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  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  5  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08744

> <SMILES>
COC1=CC(=O)N(C)C2=C1C=CC1=C2OCO1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11NO4/c1-13-10(14)5-9(15-2)7-3-4-8-12(11(7)13)17-6-16-8/h3-5H,6H2,1-2H3

> <INCHI_KEY>
InChIKey=DPXXJCMMMXZVSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.030425343517866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
233.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-methoxy-9-methyl-2H,8H,9H-[1,3]dioxolo[4,5-h]quinolin-8-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
0.44372236833333356

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MASS>
233.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9387374816841167

> <JCHEM_POLAR_SURFACE_AREA>
48

> <JCHEM_REFRACTIVITY>
60.8055

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-methoxy-9-methyl-2H-[1,3]dioxolo[4,5-h]quinolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-methoxy-9-methyl[1,3]dioxolo[4,5-h]quinolin-8(9H)-one

$$$$


name: XMJ
definition_checksum: ae976be5d25ebaa0e880e903a6b2f549
format: sdf
definition:
XMJ
  Mrv0541 02241214172D          

 32 35  0  0  0  0            999 V2000
   -2.5952   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8807   -2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -1.9210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4531   -3.5710    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537   -2.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -1.9210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -1.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -1.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3097   -3.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2627   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4518   -0.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -2.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772   -0.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241   -3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7386   -3.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5787   -1.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916   -0.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    4.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    2.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    3.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    3.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    3.4415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    1.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6916    4.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    4.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9772    0.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  4 19  2  0  0  0  0
  5 12  1  0  0  0  0
  6 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 28  1  0  0  0  0
 21 24  2  0  0  0  0
 21 30  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 25 29  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08745

> <SMILES>
ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)C(=O)C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+

> <INCHI_KEY>
InChIKey=QLHUDNKWOSQSMK-CXUHLZMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.46547715271095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
474.149239147

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27ClN4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(E)-2-(4-chlorophenyl)ethene]sulfonyl}-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
1.9593566716666655

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
475.003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.052726554237903

> <JCHEM_PKA_STRONGEST_BASIC>
8.721622036902204

> <JCHEM_POLAR_SURFACE_AREA>
73.82000000000001

> <JCHEM_REFRACTIVITY>
126.93249999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-1-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE

$$$$


name: XMK
definition_checksum: 377cff24f9e4187c07cb1f0bcac8e74e
format: sdf
definition:
XMK
  Mrv0541 02241214172D          

 31 34  0  0  0  0            999 V2000
    1.1686    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    2.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6893    3.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    2.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    3.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1183    3.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -3.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -1.8919    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9936   -1.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8830   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -1.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -4.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2604   -5.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    0.5831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686   -5.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4541   -5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436   -1.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 27  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 17 31  2  0  0  0  0
 18 24  1  0  0  0  0
 19 30  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 29  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 27 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08746

> <SMILES>
ClC1=CC=C(\C=C\S(=O)(=O)N2CCN(CC3CCN(CC3)C3=CC=NC=C3)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+

> <INCHI_KEY>
InChIKey=ZOSSOFIFNGGDKG-GIJQJNRQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.337886610606894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
460.169974589

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29ClN4O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[(E)-2-(4-chlorophenyl)ethene]sulfonyl}-4-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazine

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
2.859608368

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MASS>
461.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.74561490289699

> <JCHEM_POLAR_SURFACE_AREA>
56.75000000000001

> <JCHEM_REFRACTIVITY>
127.25139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(E)-2-(4-chlorophenyl)ethenesulfonyl]-4-{[1-(pyridin-4-yl)piperidin-4-yl]methyl}piperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE

$$$$


name: XND
definition_checksum: 2e1b6b5c18210310e889dfe88bfe0f57
format: sdf
definition:
XND
  Mrv0541 02241214172D          

 31 34  0  0  0  0            999 V2000
   -0.8341   -3.5622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4761   -2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3466   -2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -2.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272   -1.9523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -2.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5829   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2398   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5977   -0.5890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0833    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7050   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -0.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -0.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -2.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7255   -0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3302    0.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1466    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1747    2.2258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102    1.2183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1262    1.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3967    1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0175   -0.6544    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 26  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  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 24  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
 22 23  1  0  0  0  0
 22 24  2  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
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08747

> <SMILES>
[H][C@]1(N(C(C)=O)C2=CC=CC(O)=C2NC2=C1C(=O)CC(C)(C)C2)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1

> <INCHI_KEY>
InChIKey=JJTPPGUNMJMPLY-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.937412643551035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
444.100747994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22Cl2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.104528565

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
445.338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.219625109821013

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.580500960041213

> <JCHEM_PKA_STRONGEST_BASIC>
-1.977614354524858

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
120.12389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10R)-9-acetyl-10-(2,4-dichlorophenyl)-4-hydroxy-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7-tetraen-12-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

$$$$


name: XP1
definition_checksum: 83d5c24e49c11e85cf22ad786856ff59
format: sdf
definition:
XP1
  Mrv0541 02241214172D          

 12 12  0  0  0  0            999 V2000
   -8.2529  -21.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2529  -22.3562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5385  -22.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674  -22.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9674  -23.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819  -24.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3963  -23.5937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1108  -24.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1108  -24.8312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3963  -22.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6819  -22.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8253  -23.5937    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  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
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08748

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)

> <INCHI_KEY>
InChIKey=YDIYEOMDOWUDTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
17.605503770658903

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(dimethylamino)benzoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.6004946408566472

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.761166670278508

> <JCHEM_PKA_STRONGEST_BASIC>
2.8890043418653955

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
47.7428

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(dimethylamino)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(DIMETHYLAMINO)BENZOIC ACID

$$$$


name: XX4
definition_checksum: 230cce5327afd84d1bc748eeec2ca0ca
format: sdf
definition:
XX4
  Mrv0541 02241214172D          

 31 34  0  0  0  0            999 V2000
   -2.0848   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0848   -0.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3703    1.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.1352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3454    1.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7744   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0599   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9165   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4876   -1.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7731   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -1.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137   -0.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282    1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5137    1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 26  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
  7 24  1  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 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  2  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
 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
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  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
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08749

> <SMILES>
CN(C1CCCCC1)C(=O)CCN1CC2=CC(=CC=C2N=C1N)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30N4O2/c1-28(21-10-6-3-7-11-21)23(30)14-15-29-17-20-16-19(12-13-22(20)27-25(29)26)24(31)18-8-4-2-5-9-18/h2,4-5,8-9,12-13,16,21H,3,6-7,10-11,14-15,17H2,1H3,(H2,26,27)

> <INCHI_KEY>
InChIKey=KTRFBFMYAJOXLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.710787364189116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
418.236876224

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H30N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-amino-6-benzoyl-3,4-dihydroquinazolin-3-yl)-N-cyclohexyl-N-methylpropanamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.350433270333334

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
418.5313

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.025667428278314

> <JCHEM_POLAR_SURFACE_AREA>
79

> <JCHEM_REFRACTIVITY>
124.74560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-amino-6-benzoyl-4H-quinazolin-3-yl)-N-cyclohexyl-N-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(2-AMINO-6-BENZOYLQUINAZOLIN-3(4H)-YL)-N-CYCLOHEXYL-N-METHYLPROPANAMIDE

$$$$


name: XXZ
definition_checksum: 3d3d728c71b1a2d9347c407c44718974
format: sdf
definition:
XXZ
  Mrv0541 02241214182D          

 27 30  0  0  0  0            999 V2000
    3.4378   -1.0794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2089   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5522    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361   -0.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0352   -0.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -1.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.9022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8064    0.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7953    0.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    1.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    1.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    0.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8250    1.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6555   -2.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843   -1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3122   -0.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5411   -0.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690    0.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5114   -1.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1682    0.3077    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  7  2  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
  6 11  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 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  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
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08750

> <SMILES>
NCC1=CC=C(C=C1)C(=O)N1CCC2(CC1)NC1=CC=CC(F)=C1C(N)=N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22FN5O/c21-15-2-1-3-16-17(15)18(23)25-20(24-16)8-10-26(11-9-20)19(27)14-6-4-13(12-22)5-7-14/h1-7,24H,8-12,22H2,(H2,23,25)

> <INCHI_KEY>
InChIKey=SFPCNWQWKOUNRT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.06081224564389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
367.180838556

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22FN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[4-(aminomethyl)phenyl]carbonyl}-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazoline]-4'-amine

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.7160935496666667

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
367.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.699906978053335

> <JCHEM_PKA_STRONGEST_BASIC>
9.373738199760366

> <JCHEM_POLAR_SURFACE_AREA>
96.74

> <JCHEM_REFRACTIVITY>
103.86749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{[4-(aminomethyl)phenyl]carbonyl}-5'-fluoro-1'H-spiro[piperidine-4,2'-quinazoline]-4'-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(AMINOMETHYL)BENZOYL]-5'-FLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLIN]-4'-AMINE

$$$$


name: XY2
definition_checksum: a129cb3149320d2968f7b797d53ade85
format: sdf
definition:
XY2
  Mrv0541 02241214182D          

 21 22  0  0  0  0            999 V2000
    3.0077    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7081   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.1633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -0.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -0.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643   -1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6208   -0.7153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2852   -1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4647   -1.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222    1.0742    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7222    1.8992    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4366    0.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    0.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -0.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 19  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  3 21  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
  7  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
 11 21  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  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  CHG  2  16   1  17  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08751

> <SMILES>
CN(CCN(C)C1=CC=C(C2=NON=C12)[N+]([O-])=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N5O4/c1-8(18)15(2)6-7-16(3)9-4-5-10(17(19)20)12-11(9)13-21-14-12/h4-5H,6-7H2,1-3H3

> <INCHI_KEY>
InChIKey=YSVJZZZGPPWEIC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0441900721587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
293.112403993

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N5O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.6168354110000001

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
293.2786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7871269899617624

> <JCHEM_POLAR_SURFACE_AREA>
108.28999999999999

> <JCHEM_REFRACTIVITY>
76.1784

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-N-{2-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]ethyl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N'-DIMETHYL-N-(ACETYL)-N'-(7-NITROBENZ-2-OXA-1,3-DIAZOL-4-YL)ETHYLENEDIAMINE

$$$$


name: Y11
definition_checksum: bc4a0dcf9209f5e4fe326c01040a0948
format: sdf
definition:
Y11
  Mrv0541 02241214182D          

 30 32  0  0  0  0            999 V2000
   -2.2642    0.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787    0.6130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -2.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -0.6245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5497    0.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8353   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -2.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081   -1.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1208    1.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5937    0.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7778    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600    2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028    1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1206    0.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1546    2.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5903   -0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -0.9375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8353    0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  9  1  1  0  0  0  0
 10 18  1  0  0  0  0
 10  9  1  6  0  0  0
 10 30  1  1  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
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 29  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  3  0  0  0  0
 27 29  1  0  0  0  0
 29 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08752

> <SMILES>
[H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)NC1(CCN(C)CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H35N5O3/c1-25-9-7-21(16-22,8-10-25)24-19(27)18(15-17-5-3-2-4-6-17)23-20(28)26-11-13-29-14-12-26/h17-18H,2-15H2,1H3,(H,23,28)(H,24,27)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=IRSOCWQJNYLTDD-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.698055527931146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
405.273990011

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H35N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-{[(morpholin-4-yl)carbonyl]amino}propanamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.21277719220797614

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
405.5343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.392354591273588

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.492195796460106

> <JCHEM_PKA_STRONGEST_BASIC>
7.374890882925708

> <JCHEM_POLAR_SURFACE_AREA>
97.69999999999999

> <JCHEM_REFRACTIVITY>
110.43379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(4-cyano-1-methylpiperidin-4-yl)-3-cyclohexyl-2-[(morpholin-4-yl)carbonylamino]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-[(4-cyano-1-methylpiperidin-4-yl)amino]-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

$$$$


name: Y12
definition_checksum: fed3360fe7d660ec27b325061a9a6ea0
format: sdf
definition:
Y12
  Mrv0541 02241214182D          

 27 28  0  0  0  0            999 V2000
   -5.2729    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8439    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4150    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005   -0.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860    1.2202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2716   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4429    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    0.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008    1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863    1.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -1.2548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3008   -2.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -2.4923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5863   -2.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719   -1.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574   -0.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2729    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  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
  4 26  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
  8 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
 12 25  2  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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08753

> <SMILES>
CC(=O)OC1=CC=C(\C=C\C(=O)NCCC2=CC=CC=C2)C=C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+

> <INCHI_KEY>
InChIKey=GARHCDOTUULBOQ-PKNBQFBNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.386432515653475

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
367.141972787

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(acetyloxy)-5-[(1E)-2-[(2-phenylethyl)carbamoyl]eth-1-en-1-yl]phenyl acetate

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.7804759829999997

> <ALOGPS_LOGS>
-5.71

> <JCHEM_MASS>
367.3951

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.16745348730495

> <JCHEM_PKA_STRONGEST_BASIC>
1.209627969035153

> <JCHEM_POLAR_SURFACE_AREA>
81.69999999999999

> <JCHEM_REFRACTIVITY>
101.41120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(acetyloxy)-5-[(1E)-2-[(2-phenylethyl)carbamoyl]eth-1-en-1-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE

$$$$


name: Y13
definition_checksum: 0a3f9afa3d2014f9ac3c44fd538f0c2e
format: sdf
definition:
Y13
  Mrv0541 02241214182D          

 22 23  0  0  0  0            999 V2000
   -3.7508    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    1.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    1.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3219    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1785   -0.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9650    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1084   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -1.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -1.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939   -2.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -0.8847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5360    1.1778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -0.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7508    0.3528    0.0000 C   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 22  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 21  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
  9 20  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
 12 19  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 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08754

> <SMILES>
OC1=CC=C(CCNC(=O)\C=C\C2=CC=C(O)C(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+

> <INCHI_KEY>
InChIKey=VSHUQLRHTJOKTA-XBXARRHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.98708999978456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
299.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.6552580693333336

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
299.3212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.686132158440003

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.0388039017533

> <JCHEM_PKA_STRONGEST_BASIC>
1.2097718531869392

> <JCHEM_POLAR_SURFACE_AREA>
89.78999999999999

> <JCHEM_REFRACTIVITY>
85.08910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE

$$$$


name: Y15
definition_checksum: 2c9c6ce99c3c38402e6bf8ef9b96c38d
format: sdf
definition:
Y15
  Mrv0541 02241214182D          

 34 36  0  0  0  0            999 V2000
   -2.6462    0.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1765    1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8247    2.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7087    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0605    0.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7640   -0.1687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5908    2.1789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2944    1.1582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801    0.9541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2319    0.4438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3497   -0.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7015   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -1.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949   -1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7128   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0645   -0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.5665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5431    0.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1913   -0.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0735   -0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1485    1.0217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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 16 17  1  0  0  0  0
 18 22  1  0  0  0  0
 19 18  2  0  0  0  0
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 33 21  1  6  0  0  0
 33 22  1  1  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  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 25  2  0  0  0  0
 30 29  1  0  0  0  0
 31 32  3  0  0  0  0
 31 33  1  0  0  0  0
 33 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08755

> <SMILES>
[H][C@@](CC1CCCCC1)(NC(=O)N1CCOCC1)C(=O)N[C@@](C)(COCC1=CC=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N4O4/c1-25(18-26,19-33-17-21-10-6-3-7-11-21)28-23(30)22(16-20-8-4-2-5-9-20)27-24(31)29-12-14-32-15-13-29/h3,6-7,10-11,20,22H,2,4-5,8-9,12-17,19H2,1H3,(H,27,31)(H,28,30)/t22-,25+/m0/s1

> <INCHI_KEY>
InChIKey=MQWUTQCRGGBPBT-WIOPSUGQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.53290881902601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
456.27365566

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H36N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]-3-cyclohexyl-2-{[(morpholin-4-yl)carbonyl]amino}propanamide

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.534417092666665

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
456.5777

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.253068044547462

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.201005282843564

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7106225177922636

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
125.0576

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]-3-cyclohexyl-2-[(morpholin-4-yl)carbonylamino]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-{[(1R)-2-(benzyloxy)-1-cyano-1-methylethyl]amino}-1-(cyclohexylmethyl)-2-oxoethyl]morpholine-4-carboxamide

$$$$


name: Y27
definition_checksum: 2413155d4f7345300d0fff2827109ea3
format: sdf
definition:
Y27
  Mrv0541 02241214182D          

 21 22  0  0  0  0            999 V2000
    0.9857    1.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    0.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9857   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -1.5310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4432   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -2.3560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4432   -2.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -2.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    1.3565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    2.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432    3.8315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    3.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712    2.5940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769    0.4109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7769   -1.8230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2345   -2.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  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  9  1  6  0  0  0
  6 20  1  1  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
  9 21  1  1  0  0  0
 12 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>
DB08756

> <SMILES>
[H][C@](C)(N)[C@@]1([H])CC[C@@]([H])(CC1)C(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=IYOZTVGMEWJPKR-IJLUTSLNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.826157573969404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
247.168462309

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H21N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
1.3447734116666668

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
247.336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.441260676316904

> <JCHEM_PKA_STRONGEST_BASIC>
10.454549056971798

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
72.44290000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE

$$$$


name: YE6
definition_checksum: c94013251e69a779ae7cadc9a73764fc
format: sdf
definition:
YE6
  Mrv0541 02241214182D          

 16 17  0  0  0  0            999 V2000
   -1.5539    1.1866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    2.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895    1.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    1.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5425   -0.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7924   -0.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2875   -0.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7725   -1.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5929   -1.4891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4369   -2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218   -2.9965    0.0000 N   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
  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 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
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08757

> <SMILES>
NNC(=O)C1=CC=C(O1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C11H9ClN2O2/c12-8-4-2-1-3-7(8)9-5-6-10(16-9)11(15)14-13/h1-6H,13H2,(H,14,15)

> <INCHI_KEY>
InChIKey=XQMRHWSGTVEDFG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.054611565164183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
236.035255249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-chlorophenyl)furan-2-carbohydrazide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
1.7589282233333332

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
236.654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.507592572061089

> <JCHEM_PKA_STRONGEST_BASIC>
2.565449697629709

> <JCHEM_POLAR_SURFACE_AREA>
68.26

> <JCHEM_REFRACTIVITY>
61.82990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-chlorophenyl)furan-2-carbohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-chlorophenyl)furan-2-carbohydrazide

$$$$


name: YE7
definition_checksum: 21ca8d3c1ff2b6371c25acf42b542708
format: sdf
definition:
YE7
  Mrv0541 02241214182D          

 17 19  0  0  0  0            999 V2000
   -0.3140   -0.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872   -0.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8772   -1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -1.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610   -0.7405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956   -0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9218    0.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    0.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3746    0.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0758    0.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0500    1.6154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7513    2.0500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1  2  1  0  0  0  0
  2 11  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 10  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  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
 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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08758

> <SMILES>
NNC(=O)C1=CN2C=CC3=C(C=CC=C3)C2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C12H10N4O/c13-15-12(17)10-7-16-6-5-8-3-1-2-4-9(8)11(16)14-10/h1-7H,13H2,(H,15,17)

> <INCHI_KEY>
InChIKey=WSNWYZBDIKCPIG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.58002431878313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
226.085460962

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
imidazo[2,1-a]isoquinoline-2-carbohydrazide

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
0.689041108

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
226.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.98747389894723

> <JCHEM_PKA_STRONGEST_BASIC>
3.447054908136327

> <JCHEM_POLAR_SURFACE_AREA>
72.42

> <JCHEM_REFRACTIVITY>
65.5771

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imidazo[2,1-a]isoquinoline-2-carbohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
IMIDAZO[2,1-A]ISOQUINOLINE-2-CARBOHYDRAZIDE

$$$$


name: YML
definition_checksum: 5951d1b17a2ae761d096fae3be8cae8a
format: sdf
definition:
YML
  Mrv0541 02241214182D          

 22 21  0  0  0  0            999 V2000
    2.4828   -0.1014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3751   -0.1014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0896   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -0.1014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8041   -0.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -0.5139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1972   -0.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -0.5139    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2330   -0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393   -1.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9117   -0.1014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -0.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3393    0.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5185    0.2147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  6  0  0  0
  1 18  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  1  0  0  0
  2 19  1  1  0  0  0
  3  6  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  6  0  0  0
  5 20  1  6  0  0  0
  6  9  1  0  0  0  0
  7 14  1  1  0  0  0
  7 21  1  1  0  0  0
  8 17  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  2  0  0  0  0
  9 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08759

> <SMILES>
[H][C@](C)(CO)C[C@]([H])(C)[C@]([H])(O)[C@@]([H])(C)C(=O)C[P@@]([H])(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H23O5P/c1-7(5-12)4-8(2)11(14)9(3)10(13)6-17(15)16/h7-9,11-12,14,17H,4-6H2,1-3H3,(H,15,16)/t7-,8+,9+,11+/m1/s1

> <INCHI_KEY>
InChIKey=OMENZZONRIXNPG-HJGDQZAQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.854251629945544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
266.128310358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H23O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctyl]phosphinic acid

> <ALOGPS_LOGP>
-0.21

> <JCHEM_LOGP>
0.01679999999999998

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MASS>
266.2711

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.535502468734364

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0869830366335513

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7603637928246618

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
65.3327

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,7R)-4,8-dihydroxy-3,5,7-trimethyl-2-oxooctylphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3R,4S,5S,7R)-4,8-DIHYDROXY-3,5,7-TRIMETHYL-2-OXOOCTYL]PHOSPHONIC ACID

$$$$


name: YRG
definition_checksum: 10d6213024ed93dfe4e61986db5f3d25
format: sdf
definition:
YRG
  Mrv0541 02241214182D          

 20 21  0  0  0  0            999 V2000
   -1.8384    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9818    0.8788    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2673   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5529   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8384   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239   -0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.3587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4095    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1239    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050    0.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484   -0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340    0.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0195    0.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9152   -0.0668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 20  1  1  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08760

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(OC1=CC=C(Cl)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClO3/c16-12-6-8-13(9-7-12)19-14(15(17)18)10-11-4-2-1-3-5-11/h1-9,14H,10H2,(H,17,18)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=CPBLTMSKPQDJPW-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.686095155166413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
276.055321989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13ClO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.1226931449999995

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
276.715

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6638170107334007

> <JCHEM_PKA_STRONGEST_BASIC>
-4.907584695309134

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
72.52350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(4-chlorophenoxy)-3-phenylpropanoic acid

$$$$


name: YTT
definition_checksum: f5b1aa784721fb66c3a1b9ad5609bba5
format: sdf
definition:
YTT
  Mrv0541 02241214182D          

 26 28  0  0  0  0            999 V2000
    1.4052   -0.8211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908   -0.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237   -0.8211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0237   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.8836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8816   -3.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671   -2.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -0.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    0.8289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7382    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527    0.8289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6908    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    3.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    2.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8342    3.3039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    2.0664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820   -1.1131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    1.1208    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 13  1  0  0  0  0
  3  4  1  6  0  0  0
  3 12  1  0  0  0  0
  3 25  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  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
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  6  0  0  0
 14 26  1  1  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  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 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08761

> <SMILES>
[H][C@@]1(CC2=CC=C(O)C=C2)NC(=O)[C@]([H])(CC2=CC=C(O)C=C2)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O4/c21-13-5-1-11(2-6-13)9-15-17(23)20-16(18(24)19-15)10-12-3-7-14(22)8-4-12/h1-8,15-16,21-22H,9-10H2,(H,19,24)(H,20,23)/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=NGPCLOGFGKJCBP-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.23251816562727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
326.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.6324840973333332

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
326.3465

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.786403987367615

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.185062946899581

> <JCHEM_PKA_STRONGEST_BASIC>
-4.450962534194262

> <JCHEM_POLAR_SURFACE_AREA>
98.66000000000001

> <JCHEM_REFRACTIVITY>
87.79460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S)-3,6-bis[(4-hydroxyphenyl)methyl]piperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S,6S)-3,6-bis(4-hydroxybenzyl)piperazine-2,5-dione

$$$$


name: ZAF
definition_checksum: 929089769645289e3cd51530038cd79e
format: sdf
definition:
ZAF
  Mrv0541 02241214182D          

 36 37  0  0  0  0            999 V2000
   -2.8447   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.3213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2736    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    0.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    0.3213    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8283   -0.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    1.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.0912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.3213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4421    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5855   -0.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3000    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3504    0.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070   -0.3832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9364    0.6133    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  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  1  0  0  0
  5 34  1  1  0  0  0
  6  7  2  0  0  0  0
  6 11  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
 13 12  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 35  1  6  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  6  0  0  0
 21 23  1  0  0  0  0
 21 36  1  1  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  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08762

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1

> <INCHI_KEY>
InChIKey=UPJNMOBJDSFRTI-FCEWJHQRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.73404146815955

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
478.150502362

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]ethyl](hydroxy)phosphoryl}oxy)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.345141621333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
478.4321

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.018308773270374

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8442410530319568

> <JCHEM_PKA_STRONGEST_BASIC>
-4.908164016979424

> <JCHEM_POLAR_SURFACE_AREA>
151.26

> <JCHEM_REFRACTIVITY>
117.90160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]ethyl(hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID

$$$$


name: ZAP
definition_checksum: 555b8a9d1d9932dc49cf41cf5168e4a3
format: sdf
definition:
ZAP
  Mrv0541 02241214182D          

 26 27  0  0  0  0            999 V2000
    2.6732    2.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6732    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357    2.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0232   -0.1127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2143   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4518   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2768   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268   -1.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5143   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893   -0.8272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1982   -0.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1982   -1.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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 19  1  1  0  0  0
  8 25  1  0  0  0  0
  8 26  1  6  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
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 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
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 15 16  2  0  0  0  0
 22 25  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08763

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=FSNDLCSOLUMYRH-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30326478952209

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
363.098407213

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N3O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.8974623241202271

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
363.305

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.9555613649115555

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4082916598201654

> <JCHEM_PKA_STRONGEST_BASIC>
11.480876403619247

> <JCHEM_POLAR_SURFACE_AREA>
145.73000000000002

> <JCHEM_REFRACTIVITY>
102.2953

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE

$$$$


name: ZD6
definition_checksum: 5b9591e1d60c0733ffb8abb8b8c5979c
format: sdf
definition:
ZD6
  Mrv0541 02241214182D          

 30 33  0  0  0  0            999 V2000
   -3.7412    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    2.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702    2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7412    2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    2.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0268    1.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    0.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5978   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -1.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -2.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -0.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    0.4369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    0.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -0.8006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -2.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -2.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6890   -3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9745   -3.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601   -3.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -3.6881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  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  2  0  0  0  0
 10 12  1  0  0  0  0
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 20 21  1  0  0  0  0
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 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08764

> <SMILES>
COC1=CC2=C(NC=N\C2=N/C2=CC=C(Br)C=C2F)C=C1OCC1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24BrFN4O2/c1-28-7-5-14(6-8-28)12-30-21-11-19-16(10-20(21)29-2)22(26-13-25-19)27-18-4-3-15(23)9-17(18)24/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
InChIKey=UHTHHESEBZOYNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.82686689856849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
474.106666884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24BrFN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1,4-dihydroquinazolin-4-imine

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
3.785585456366285

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
475.354

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.807559643912905

> <JCHEM_PKA_STRONGEST_BASIC>
9.142914655506287

> <JCHEM_POLAR_SURFACE_AREA>
58.45

> <JCHEM_REFRACTIVITY>
122.44630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]-1H-quinazolin-4-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-BROMO-2-FLUORO-N-[(4E)-6-METHOXY-7-[(1-METHYLPIPERIDIN-4-YL)METHOXY]QUINAZOLIN-4(1H)-YLIDENE]ANILINE

$$$$


name: ZEC
definition_checksum: 3a9c8683ff07edf359a064288a4ca0f3
format: sdf
definition:
ZEC
  Mrv0541 02241214182D          

 14 15  0  0  0  0            999 V2000
    2.8148   -0.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6714   -0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1133   -0.3669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5982    0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232    0.3006    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3858    1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  7 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08765

> <SMILES>
NS(=O)(=O)C1=NC2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2O3S2/c8-14(11,12)7-9-5-2-1-4(10)3-6(5)13-7/h1-3,10H,(H2,8,11,12)

> <INCHI_KEY>
InChIKey=NOOBQTYVTDBXTL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.90679410636259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
229.981983448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H6N2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-1,3-benzothiazole-2-sulfonamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
1.1001872183333332

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
230.264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.22043211924666

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.504263702503899

> <JCHEM_PKA_STRONGEST_BASIC>
-1.912098390664812

> <JCHEM_POLAR_SURFACE_AREA>
93.28

> <JCHEM_REFRACTIVITY>
50.74080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-1,3-benzothiazole-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-HYDROXY-1,3-BENZOTHIAZOLE-2-SULFONAMIDE

$$$$


name: ZED
definition_checksum: 0f6962356416599a5bb213ac891429fe
format: sdf
definition:
ZED
  Mrv0541 02241214182D          

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    2.0640   -1.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -0.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146   -0.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2200   -0.8016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844   -1.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1389    0.8767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1389    1.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5286    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2736   -0.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5514   -0.3928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2040    0.0947    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5909    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9886    0.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8533    2.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    2.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7625    1.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063    0.3918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7586   -1.0603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6017   -0.2024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    1.1418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -0.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6487   -0.0858    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
  2 20  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
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 22  1  1  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  6  0  0  0
 10 23  1  1  0  0  0
 11 19  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  1  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08766

> <SMILES>
[H][C@@](C)(CS)C(=O)N1C[C@]([H])(C[C@@]1([H])C(O)=O)SC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H19NO3S2/c1-10(9-20)14(17)16-8-12(7-13(16)15(18)19)21-11-5-3-2-4-6-11/h2-6,10,12-13,20H,7-9H2,1H3,(H,18,19)/t10-,12+,13+/m1/s1

> <INCHI_KEY>
InChIKey=UQWLOWFDKAFKAP-WXHSDQCUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0279583026345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
325.080634859

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19NO3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.4137539820000002

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
325.446

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.096073526391443

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9114758313015803

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2350533894427125

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
86.68379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(phenylsulfanyl)pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-PROLINE, 1-[(2S)-3-MERCAPTO-2-METHYL-1-OXOPROPYL]-4-(PHENYLTHIO)-, 4S

$$$$


name: ZHZ
definition_checksum: 5c9eea1735abd7416f388f5ae105b906
format: sdf
definition:
ZHZ
  Mrv0541 02241214182D          

 12 12  0  0  0  0            999 V2000
    3.0490    1.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200    1.1135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345   -0.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6200   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -1.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234   -2.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1911   -0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056   -0.1240    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08767

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO2/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H2,10,11)

> <INCHI_KEY>
InChIKey=OLKQIWCQICCYQS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.14424270149047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
165.078978601

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-methoxyphenyl)acetamide

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.6463802260000002

> <ALOGPS_LOGS>
-1.96

> <JCHEM_MASS>
165.1891

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.03856209351597

> <JCHEM_PKA_STRONGEST_BASIC>
-2.394898897170099

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
45.65100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methoxyphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-METHOXYPHENYL)ACETAMIDE

$$$$


name: ZIP
definition_checksum: 55a094fcbe52e3aa414f15f8021835a8
format: sdf
definition:
ZIP
  Mrv0541 02241214182D          

 15 16  0  0  0  0            999 V2000
    0.2245   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -1.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390   -0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -0.0714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    0.9111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2746    2.2460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7595    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    2.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.1661    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
  2  4  2  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  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  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>
DB08768

> <SMILES>
CC(C)=CCNC1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N5/c1-7(2)3-4-11-9-8-10(13-5-12-8)15-6-14-9/h3,5-6H,4H2,1-2H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=HYVABZIGRDEKCD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.09617927140926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
203.117095441

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-methylbut-2-en-1-yl)-9H-purin-6-amine

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.1319374409999998

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
203.2437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.703324302184473

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867982460804072

> <JCHEM_PKA_STRONGEST_BASIC>
5.0589965103549535

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
61.21089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N(6)-dimethylallyladenine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-METHYLBUT-2-EN-1-YL)-9H-PURIN-6-AMINE

$$$$


name: ZMA
definition_checksum: bd2f1ad5e8863b1c0a68aa64c7ebe74a
format: sdf
definition:
ZMA
  Mrv0541 02241214182D          

 25 28  0  0  0  0            999 V2000
    3.0695    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7839   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4984   -0.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3550    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    0.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9260    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116    0.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174    0.8823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -0.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2174   -1.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -0.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165   -0.6102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7165    0.7247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2014    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0264    0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2959   -0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5113   -0.6102    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
  3  4  1  0  0  0  0
  5  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 11  2  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 18  2  0  0  0  0
 20 17  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08770

> <SMILES>
NC1=NC(NCCC2=CC=C(O)C=C2)=NC2=NC(=NN12)C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N7O2/c17-14-20-15(18-8-7-10-3-5-11(24)6-4-10)21-16-19-13(22-23(14)16)12-2-1-9-25-12/h1-6,9,24H,7-8H2,(H3,17,18,19,20,21,22)

> <INCHI_KEY>
InChIKey=PWTBZOIUWZOPFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44251438884066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
337.128722759

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.9265151726666665

> <ALOGPS_LOGS>
-3.13

> <JCHEM_MASS>
337.336

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.825333664880361

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.249353081462367

> <JCHEM_PKA_STRONGEST_BASIC>
3.319280075881032

> <JCHEM_POLAR_SURFACE_AREA>
127.39

> <JCHEM_REFRACTIVITY>
116.24300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[7-amino-2-(furan-2-yl)-[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl]amino}ethyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{2-[(7-amino-2-furan-2-yl[1,2,4]triazolo[1,5-a][1,3,5]triazin-5-yl)amino]ethyl}phenol

$$$$


name: ZMG
definition_checksum: 9a24ad467271bcddddfcf3451c6e0d22
format: sdf
definition:
ZMG
  Mrv0541 02241214182D          

 18 19  0  0  0  0            999 V2000
    0.9282   -2.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4432   -2.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -2.1352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -1.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0785   -0.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3335    0.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    1.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0014    0.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   -0.0467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5333   -2.0490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860    0.9929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3340    2.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3805    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863    1.4880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 18  1  1  0  0  0
 11 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  2  0  0  0  0
 13  4  1  0  0  0  0
 14 11  2  0  0  0  0
 10 15  1  6  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08771

> <SMILES>
[H][C@@]1(SC(NC2=C(F)C=CC=C2)=NC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13FN2OS/c1-7(2)10-11(16)15-12(17-10)14-9-6-4-3-5-8(9)13/h3-7,10H,1-2H3,(H,14,15,16)/t10-/m1/s1

> <INCHI_KEY>
InChIKey=OJJBBNIYQKFZDK-SNVBAGLBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.480717262219073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
252.073261943

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13FN2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-[(2-fluorophenyl)amino]-5-(propan-2-yl)-4,5-dihydro-1,3-thiazol-4-one

> <ALOGPS_LOGP>
3.02

> <JCHEM_LOGP>
3.1229998523333338

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
252.308

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.720782952703991

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5638854473378494

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
67.55770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-2-[(2-fluorophenyl)amino]-5-isopropyl-5H-1,3-thiazol-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5R)-2-[(2-fluorophenyl)amino]-5-(1-methylethyl)-1,3-thiazol-4(5H)-one

$$$$


name: ZST
definition_checksum: 4fb582335ead7bed1579a5a65f6b5362
format: sdf
definition:
ZST
  Mrv0541 02241214182D          

 29 32  0  0  0  0            999 V2000
   -1.9032    0.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157    1.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -0.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532   -0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1407   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -0.2508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593    1.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    1.8456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.5107    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1593   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5718   -2.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722    2.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    2.4156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9847    1.2887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    2.7176    0.0000 F   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 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  2  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  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 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  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 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08772

> <SMILES>
OC(=O)CC1=NN(CC2=NC3=C(S2)C=CC(=C3)C(F)(F)F)C(=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H12F3N3O3S/c20-19(21,22)10-5-6-15-14(7-10)23-16(29-15)9-25-18(28)12-4-2-1-3-11(12)13(24-25)8-17(26)27/h1-7H,8-9H2,(H,26,27)

> <INCHI_KEY>
InChIKey=BCSVCWVQNOXFGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.58909266641122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
419.05514657

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H12F3N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-oxo-3-{[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl}-3,4-dihydrophthalazin-1-yl)acetic acid

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.6301118788677234

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MASS>
419.377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9735389468282882

> <JCHEM_PKA_STRONGEST_BASIC>
2.3070050319507183

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
98.22109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zopolrestat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08772

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,4-DIHYDRO-4-OXO-3-((5-TRIFLUOROMETHYL-2-BENZOTHIAZOLYL)METHYL)-1-PHTHALAZINE ACETIC ACID

$$$$


name: ZTW
definition_checksum: b94f40afd12b8fd8af8d84401340c545
format: sdf
definition:
ZTW
  Mrv0541 02241214182D          

 17 19  0  0  0  0            999 V2000
    1.6992    0.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282   -0.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6992   -0.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001   -0.6496    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2848    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473   -0.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598    0.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5848    0.0178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3473    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848    0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2001    0.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 16  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  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  2  0  0  0  0
  9 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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08773

> <SMILES>
OC1=CC=C(C=C1)C1=CC2=C(S1)C=C(O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H10O2S/c15-11-4-1-9(2-5-11)13-7-10-3-6-12(16)8-14(10)17-13/h1-8,15-16H

> <INCHI_KEY>
InChIKey=MDGWZLQPNOETLH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.889961395588337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.040150254

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.8860714176666664

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
242.293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.80455042669491

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.182101422341843

> <JCHEM_PKA_STRONGEST_BASIC>
-5.5047039235277575

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
68.28020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxyphenyl)-1-benzothiophen-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
RALOXIFENE CORE

$$$$


name: ZY6
definition_checksum: 0aeeebe544f01564083167fb8d27f59a
format: sdf
definition:
ZY6
  Mrv0541 02241214182D          

 24 27  0  0  0  0            999 V2000
    1.4459   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8749   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4459   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315   -2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -2.4867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -2.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -2.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670   -1.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975   -1.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170   -0.0117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    0.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    1.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    1.6383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    1.2258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4119    1.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    1.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    0.9338    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  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
  7 15  2  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 14  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
 16 18  1  0  0  0  0
 17 21  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  6  0  0  0
 21 24  1  1  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08774

> <SMILES>
[H][C@]1(CN)CN(CCO1)C1=C(C=NC2=C1C=NN2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O/c18-8-13-11-22(6-7-23-13)16-14(12-4-2-1-3-5-12)9-19-17-15(16)10-20-21-17/h1-5,9-10,13H,6-8,11,18H2,(H,19,20,21)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=YBRZCAKSBYWZTC-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.90221690019073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.158960255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.9626080456804362

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
309.3657

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.350142532432445

> <JCHEM_PKA_STRONGEST_BASIC>
9.068644440091923

> <JCHEM_POLAR_SURFACE_AREA>
80.06

> <JCHEM_REFRACTIVITY>
90.12809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-4-{5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08774

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2S)-4-(5-phenyl-1H-pyrazolo[3,4-b]pyridin-4-yl)morpholin-2-yl]methanamine

$$$$


name: ZYA
definition_checksum: 52e938d550cf78ac3443ae31c7655601
format: sdf
definition:
ZYA
  Mrv0541 02241214182D          

 30 31  0  0  0  0            999 V2000
    1.0966    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1591    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8091    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3966    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409   -0.5938    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5534   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159   -0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284   -1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7909    0.8351    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3784    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6159    0.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841   -0.5938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3784    0.1207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6841    0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    0.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8534   -1.3083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1409    0.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.5496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -0.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829    1.3408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 25  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
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  1  0  0  0
  9 29  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 30  1  1  0  0  0
 20 21  1  0  0  0  0
 20 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08775

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N2O5/c1-14(15(2)24)22-20(26)19(12-16-8-10-18(25)11-9-16)23-21(27)28-13-17-6-4-3-5-7-17/h3-11,14,19,25H,12-13H2,1-2H3,(H,22,26)(H,23,27)/t14-,19-/m0/s1

> <INCHI_KEY>
InChIKey=CLDDOKCDXBMMKZ-LIRRHRJNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.227314068970074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.168521888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.729767113

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
384.4257

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.804152657678614

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503573323111759

> <JCHEM_PKA_STRONGEST_BASIC>
-4.463562661944602

> <JCHEM_POLAR_SURFACE_AREA>
104.72999999999999

> <JCHEM_REFRACTIVITY>
103.62569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(1S)-2-(4-hydroxyphenyl)-1-{[(2S)-3-oxobutan-2-yl]carbamoyl}ethyl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BENZOYL-TYROSINE-ALANINE-METHYL KETONE

$$$$


name: ZYQ
definition_checksum: e2d2aab31702eb643737a9167b5ce1e6
format: sdf
definition:
ZYQ
  Mrv0541 02241214192D          

 15 16  0  0  0  0            999 V2000
   -3.0861   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -0.8591    0.0000 S   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
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08776

> <SMILES>
CC(=O)NC1=NC2=C(S1)C(=O)NCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)

> <INCHI_KEY>
InChIKey=OYHOEDBNAJPFKK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.557948967540757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
225.057197301

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}acetamide

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.11912788166666664

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
225.268

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.058199830471388

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.690330945990036

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9312132286530748

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
56.8487

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-oxo-5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE

$$$$


name: ZYR
definition_checksum: 47053a1a351fe7445869b9b998fb5cb5
format: sdf
definition:
ZYR
  Mrv0541 02241214192D          

 14 16  0  0  0  0            999 V2000
   -0.7409    1.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.2962    0.0000 N   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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  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  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  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08777

> <SMILES>
O=C1NC=NC2=C1C1=C(CCCC1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)

> <INCHI_KEY>
InChIKey=NMMOEJUJKIXUQZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.142938187076986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
206.051383642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.255873344

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MASS>
206.264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.84267160113059

> <JCHEM_PKA_STRONGEST_BASIC>
2.4718851219388567

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
56.585399999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE

$$$$


name: ZYS
definition_checksum: b572576fd1549d0beffcea217209a85b
format: sdf
definition:
ZYS
  Mrv0541 02241214192D          

 19 20  0  0  0  0            999 V2000
   -1.4657    2.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1638    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3388    2.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    1.6862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    0.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.3763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    0.3763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342   -1.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757   -0.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6811   -0.9895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251   -1.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0100   -2.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6744   -3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1460   -3.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310   -2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954   -1.9157    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  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  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
 11 12  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
 14 19  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08778

> <SMILES>
CC(C)(C)NC1=NC(N)=C(S1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3OS/c1-14(2,3)17-13-16-12(15)11(19-13)10(18)9-7-5-4-6-8-9/h4-8H,15H2,1-3H3,(H,16,17)

> <INCHI_KEY>
InChIKey=KEHNGAHNKVLUSC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.929315022694396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
275.109232871

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.850350409666667

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
275.369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.487080900835682

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.36692454099203

> <JCHEM_PKA_STRONGEST_BASIC>
2.395173969266779

> <JCHEM_POLAR_SURFACE_AREA>
68.00999999999999

> <JCHEM_REFRACTIVITY>
80.11260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzoyl-2-N-tert-butyl-1,3-thiazole-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-amino-2-(tert-butylamino)-1,3-thiazol-5-yl](phenyl)methanone

$$$$


name: ZYT
definition_checksum: 247897dd299b894e8e824c792cd522a3
format: sdf
definition:
ZYT
  Mrv0541 02241214192D          

 14 15  0  0  0  0            999 V2000
   -0.8044    2.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    2.5132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0900    1.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7574    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5025    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874   -0.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3225    0.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8074   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -1.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844   -1.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3324   -2.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -1.1740    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
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  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 14  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08779

> <SMILES>
CSC1=NC(O)=C(CC2=CC=CS2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2OS2/c1-13-9-10-7(8(12)11-9)5-6-3-2-4-14-6/h2-4,12H,5H2,1H3,(H,10,11)

> <INCHI_KEY>
InChIKey=QWYGHJVEZLVLSU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.09388803013932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
226.023454332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N2OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
3.226904208333333

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MASS>
226.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.723113043551756

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.016560362749907

> <JCHEM_PKA_STRONGEST_BASIC>
2.056426200804591

> <JCHEM_POLAR_SURFACE_AREA>
48.91

> <JCHEM_REFRACTIVITY>
60.30839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(methylsulfanyl)-5-(thiophen-2-ylmethyl)-1H-imidazol-4-ol

$$$$


name: ZYU
definition_checksum: d3d24337597351ce6a9e26b00ef1fbe2
format: sdf
definition:
ZYU
  Mrv0541 02241214192D          

 15 17  0  0  0  0            999 V2000
   -0.6089    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    0.8389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -0.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.8111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056   -2.0486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -1.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -0.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.5561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785   -1.2236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -1.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1056    0.4264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  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 11  1  0  0  0  0
 10 14  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08780

> <SMILES>
C1CN(CCO1)C1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)

> <INCHI_KEY>
InChIKey=MEOMXKNIFWDDGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
20.333147227113663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
205.096359999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(morpholin-4-yl)-9H-purine

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.187456631

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
205.2165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.837930587714887

> <JCHEM_PKA_STRONGEST_BASIC>
4.938648617039134

> <JCHEM_POLAR_SURFACE_AREA>
66.93

> <JCHEM_REFRACTIVITY>
55.40199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(morpholin-4-yl)-9H-purine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-MORPHOLIN-4-YL-9H-PURINE

$$$$


name: ZYW
definition_checksum: 83a5e5ba7fe5f7503d63768d093601be
format: sdf
definition:
ZYW
  Mrv0541 02241214192D          

 19 21  0  0  0  0            999 V2000
    1.4409   -1.0855    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -2.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -2.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -2.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9720   -1.9105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -1.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -1.4980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -1.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120    1.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025    0.9770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4170    1.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1314    0.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2082    0.6851    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
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  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  0  0  0  0
 11 13  1  0  0  0  0
 12 16  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  6  0  0  0
 16 19  1  1  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08781

> <SMILES>
[H][C@]1(CN)CN(CCO1)C1=C(Br)C=NC2=C1C=NN2

> <INCHI_IDENTIFIER>
InChI=1S/C11H14BrN5O/c12-9-5-14-11-8(4-15-16-11)10(9)17-1-2-18-7(3-13)6-17/h4-5,7H,1-3,6,13H2,(H,14,15,16)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=BJUBFXSKTBULRW-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.34591524255571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
311.038172742

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H14BrN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
-0.0322476686456287

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
312.166

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.9802202972986

> <JCHEM_PKA_STRONGEST_BASIC>
9.032691125800303

> <JCHEM_POLAR_SURFACE_AREA>
80.06

> <JCHEM_REFRACTIVITY>
72.61470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-4-{5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl}morpholin-2-yl]methanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08781

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2S)-4-(5-BROMO-1H-PYRAZOLO[3,4-B]PYRIDIN-4-YL)MORPHOLIN-2-YL]METHANAMINE

$$$$


name: ZYX
definition_checksum: 173f907e3e3e78163bfd3473faa49a0f
format: sdf
definition:
ZYX
  Mrv0541 02241214192D          

 13 13  0  0  0  0            999 V2000
    1.9519   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.1407    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    0.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915   -1.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204   -1.5093    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
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  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
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  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>
DB08782

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)

> <INCHI_KEY>
InChIKey=FXNSVEQMUYPYJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.4384351907995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
200.061948328

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H12N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.30674309644492587

> <ALOGPS_LOGS>
-1.97

> <JCHEM_MASS>
200.258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.498841458534471

> <JCHEM_PKA_STRONGEST_BASIC>
9.616728215086047

> <JCHEM_POLAR_SURFACE_AREA>
86.17999999999999

> <JCHEM_REFRACTIVITY>
51.444300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-AMINOETHYL)BENZENESULFONAMIDE

$$$$


name: ZYZ
definition_checksum: 8852c2e993a66655b8814a7e3d71959a
format: sdf
definition:
ZYZ
  Mrv0541 02241214192D          

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   -2.6506    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8256    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881    1.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1756    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869   -1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1244   -0.4826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131    0.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0619    0.2319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6494   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994   -0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369   -1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9494   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8224   -1.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8881    1.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6506    2.3753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  2  0  0  0  0
  2  1  1  0  0  0  0
 15  3  1  6  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8 18  1  0  0  0  0
  8 16  1  0  0  0  0
  9  7  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13  4  2  0  0  0  0
 14  9  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  1  0  0  0
 16  6  2  0  0  0  0
 17  3  1  0  0  0  0
 19 12  1  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08783

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23NO6Se/c1-16(2,3)23-15(19)17-13(14(18)22-4)9-11-5-7-12(8-6-11)10-24(20)21/h5-8,13H,9-10H2,1-4H3,(H,17,19)(H,20,21)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=CEUSGDKNGCAEAX-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33147173883211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
405.069059301

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23NO6Se

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.2506999999999993

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
404.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.268236470962215

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585960986682863

> <JCHEM_PKA_STRONGEST_BASIC>
-7.248700423185733

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
96.29810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl]phenyl}methaneseleninic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08783

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-{(2S)-2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}phenyl)methaneseleninic acid

$$$$


name: ZZ0
definition_checksum: 86d07100c4d5afa65d7fa372322729d8
format: sdf
definition:
ZZ0
  Mrv0541 02241214192D          

 17 18  0  0  0  0            999 V2000
    1.8237    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.0496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8237   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3948    0.6004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197   -0.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341   -1.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486   -0.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    0.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0341    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7486    1.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3197    1.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  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  1  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  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08784

> <SMILES>
OC(=O)C1=C(NC2=CC=C(Cl)C=C2)N=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H9ClN2O2/c13-8-3-5-9(6-4-8)15-11-10(12(16)17)2-1-7-14-11/h1-7H,(H,14,15)(H,16,17)

> <INCHI_KEY>
InChIKey=YEXIXVLEDGNAKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.17523322306987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
248.035255249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
2.8454743551945523

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
248.665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.597888027657582

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8841004334034919

> <JCHEM_PKA_STRONGEST_BASIC>
5.516068495626425

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
64.76180000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-chlorophenyl)amino]pyridine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-CHLORO-PHENYLAMINO)-NICOTINIC ACID

$$$$


name: ZZ1
definition_checksum: b459af2b0d3ecd66b190630105ec81a8
format: sdf
definition:
ZZ1
  Mrv0541 02241214192D          

 12 13  0  0  0  0            999 V2000
   -2.2519    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3205    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6060   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085    0.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -0.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8230   -1.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    0.1978    0.0000 C   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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  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  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08785

> <SMILES>
CC1=CC(=O)OC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3

> <INCHI_KEY>
InChIKey=PSGQCCSGKGJLRL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.40925575083924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
160.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.0827542203333334

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
160.1693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.950389882225585

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.830600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylcoumarin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-METHYL-2H-CHROMEN-2-ONE

$$$$


name: ZZ2
definition_checksum: f796283fc878e9be98d69b6379160b6c
format: sdf
definition:
ZZ2
  Mrv0541 02241214192D          

 13 13  0  0  0  0            999 V2000
   -2.5783    0.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493    0.6405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4348   -0.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1493   -1.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.5970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2796    0.6405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9941    0.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    0.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.6405    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  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
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  9 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08786

> <SMILES>
COCCOC1=NC(N)=NC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O2/c1-6-5-7(11-8(9)10-6)13-4-3-12-2/h5H,3-4H2,1-2H3,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=VCJHOFUOIQHNBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
19.565013921451143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
183.100776675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H13N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.42077644899999966

> <ALOGPS_LOGS>
-1.23

> <JCHEM_MASS>
183.2077

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.33719588744349

> <JCHEM_PKA_STRONGEST_BASIC>
5.6812921633852005

> <JCHEM_POLAR_SURFACE_AREA>
70.26

> <JCHEM_REFRACTIVITY>
49.78040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08786

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-methoxyethoxy)-6-methylpyrimidin-2-amine

$$$$


name: ZZ4
definition_checksum: 970fb098447e9e3c3b1a69c99de3455d
format: sdf
definition:
ZZ4
  Mrv0541 02241214192D          

 23 25  0  0  0  0            999 V2000
    0.7733    3.0302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588    0.9677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6557    0.5552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733   -0.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0588   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6557   -0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 17 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
 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>
DB08787

> <SMILES>
NC1=NC(=C(C=N1)\N=N\C1=CC=CC=C1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11Cl2N5/c17-10-6-7-12(13(18)8-10)15-14(9-20-16(19)21-15)23-22-11-4-2-1-3-5-11/h1-9H,(H2,19,20,21)/b23-22+

> <INCHI_KEY>
InChIKey=UNJMNJFPEVJCQK-GHVJWSGMSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.801698088381926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
343.039150791

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H11Cl2N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
5.546654237666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
344.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.09537652564926

> <JCHEM_PKA_STRONGEST_BASIC>
2.3532484234471838

> <JCHEM_POLAR_SURFACE_AREA>
76.52

> <JCHEM_REFRACTIVITY>
96.06150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2,4-dichlorophenyl)-5-[(E)-2-phenyldiazen-1-yl]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2,4-dichlorophenyl)-5-phenyldiazenyl-pyrimidin-2-amine

$$$$


name: ZZ5
definition_checksum: 5982f10366646e9d1852766ee1e86bfd
format: sdf
definition:
ZZ5
  Mrv0541 02241214192D          

 25 27  0  0  0  0            999 V2000
    2.0152   -0.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007   -2.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -2.6007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -2.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -2.4431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1122   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9372   -1.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -2.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3497   -1.0612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6273   -1.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8822   -0.3236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427   -1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8427    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    0.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    1.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    1.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1282    2.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    2.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5863    3.5868    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  1  0  0  0  0
  3 16  2  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  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 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  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  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08788

> <SMILES>
CCOC1=CC=C(C=C1)C1=C(C#N)C(N)=NC2=C1C(N)=C(S2)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)

> <INCHI_KEY>
InChIKey=UOPQHPBCVYHSFF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.39750351623418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
353.094645439

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.2712038159999994

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MASS>
353.398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5795515643696

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.039837586828856

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1682397017065185

> <JCHEM_POLAR_SURFACE_AREA>
141.04

> <JCHEM_REFRACTIVITY>
97.84020000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE

$$$$


name: ZZ6
definition_checksum: 7f9de9ac4be9c37a54803e99544cf10d
format: sdf
definition:
ZZ6
  Mrv0541 02241214192D          

 23 25  0  0  0  0            999 V2000
   -0.6866    1.2249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279    2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    2.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    3.6999    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    2.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    1.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    1.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424    0.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -0.0126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -1.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7424   -1.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -1.0925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0279   -0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0667   -0.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792    0.2894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4792   -1.1395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3042   -1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7167   -1.8540    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  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  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 16  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  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  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08789

> <SMILES>
CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12Cl2N4OS/c1-2-19-13(22)11-6-9-12(20-15(18)21-14(9)23-11)8-4-3-7(16)5-10(8)17/h3-6H,2H2,1H3,(H,19,22)(H2,18,20,21)

> <INCHI_KEY>
InChIKey=YPEOXUOUTBMBCX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.01429987807174

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.01088713

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12Cl2N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.947811150333333

> <ALOGPS_LOGS>
-5.13

> <JCHEM_MASS>
367.253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.1967719295131

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.900415998247723

> <JCHEM_PKA_STRONGEST_BASIC>
1.8413591535087352

> <JCHEM_POLAR_SURFACE_AREA>
80.9

> <JCHEM_REFRACTIVITY>
93.54299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-4-(2,4-dichlorophenyl)-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-4-(2,4-DICHLOROPHENYL)-N-ETHYLTHIENO[2,3-D]PYRIMIDINE-6-CARBOXAMIDE

$$$$


name: ZZA
definition_checksum: 762f643eff748c1fa4f686cecd3d3a26
format: sdf
definition:
ZZA
  Mrv0541 02241214192D          

 14 15  0  0  0  0            999 V2000
    3.7313   10.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169   10.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   10.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0169    9.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6843    9.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    8.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    8.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3494    9.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1195    7.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4550    6.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9701    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496    6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8140    7.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    7.7732    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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  7  9  1  0  0  0  0
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 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08790

> <SMILES>
OC(=O)C1=CN(N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N2O2/c13-10(14)8-6-11-12(7-8)9-4-2-1-3-5-9/h1-7H,(H,13,14)

> <INCHI_KEY>
InChIKey=ZROILLPDIUNLSE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.831440817015064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
188.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-1H-pyrazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.7166472303333333

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MASS>
188.1827

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4158920991793233

> <JCHEM_PKA_STRONGEST_BASIC>
0.40286527860235444

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
51.67590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylpyrazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID

$$$$


name: ZZY
definition_checksum: d5ff313738300d5e9b0a76d1d7219c2d
format: sdf
definition:
ZZY
  Mrv0541 02241214192D          

 24 26  0  0  0  0            999 V2000
    3.2339    0.9299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195   -0.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    0.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0905    2.1674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3760    1.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935    1.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4086    0.6750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -0.1097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    0.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1211   -0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9185   -0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -1.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4406   -1.3358    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.5512    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.9926   -1.9489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7254   -1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283   -2.4635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6214   -2.2920    0.0000 C   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  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  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  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
 17 24  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  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
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08791

> <SMILES>
NC(=O)C1=CN=C2C=CN(C2=C1)S(=O)(=O)C1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H10N4O5S/c15-14(19)9-7-12-10(16-8-9)5-6-17(12)24(22,23)13-4-2-1-3-11(13)18(20)21/h1-8H,(H2,15,19)

> <INCHI_KEY>
InChIKey=USLOIFPDNUDIEG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.858675433475817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
346.03719014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10N4O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-nitrobenzene)sulfonyl]-1H-pyrrolo[3,2-b]pyridine-6-carboxamide

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.9601842143333333

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
346.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.781490048100476

> <JCHEM_PKA_STRONGEST_BASIC>
2.8778720926556915

> <JCHEM_POLAR_SURFACE_AREA>
140.87

> <JCHEM_REFRACTIVITY>
84.03900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-nitrobenzenesulfonyl)pyrrolo[3,2-b]pyridine-6-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2-NITROPHENYL)SULFONYL]-1H-PYRROLO[3,2-B]PYRIDINE-6-CARBOXAMIDE

$$$$


name: 1548992
definition_checksum: 765ccb6e075bf87e773fcb5282c62111
format: sdf
definition:
1548992
  Mrv0541 02241214202D          

 15 15  0  0  0  0            999 V2000
    2.8795   -0.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577    2.3980    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176   -3.2215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5138    1.5580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050   -1.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    2.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301   -1.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -1.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3644    0.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0288    0.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1782    2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3276    3.7329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08805

> <SMILES>
CNC(=S)NCCSCC1=C(C)NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N4S2/c1-7-8(13-6-12-7)5-15-4-3-11-9(14)10-2/h6H,3-5H2,1-2H3,(H,12,13)(H2,10,11,14)

> <INCHI_KEY>
InChIKey=FPBPLBWLMYGIQR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.1875666833963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
244.081637912

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-(2-{[(5-methyl-1H-imidazol-4-yl)methyl]sulfanyl}ethyl)thiourea

> <ALOGPS_LOGP>
0.50

> <JCHEM_LOGP>
0.3414594026666662

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
244.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.440358053337217

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.47847671161886

> <JCHEM_PKA_STRONGEST_BASIC>
6.911819779711405

> <JCHEM_POLAR_SURFACE_AREA>
52.74

> <JCHEM_REFRACTIVITY>
70.39529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metiamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Metiamide

$$$$


definition_checksum: 964ec7b3c34b99681d01afa3ad20a85c
format: sdf
definition:
  Mrv0541 02241214202D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08809

> <SMILES>
OC(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

> <INCHI_KEY>
InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
9.32308517760299

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
127.943184722

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C2H2Cl2O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dichloroacetic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
1.0581826133333334

> <ALOGPS_LOGS>
-0.25

> <JCHEM_MASS>
128.942

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2969741576208516

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
22.6195

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dichloroacetic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dichloroacetic Acid

$$$$


definition_checksum: d8373ec46c6e63a15fb02f6fcfb4cd8f
format: sdf
definition:
  Mrv0541 07241309122D          

 14 14  0  0  0  0            999 V2000
   -1.3848    0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    0.3936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7973   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9723   -0.3909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7174    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    2.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598   -1.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1076    0.3936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2098   -1.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    2.0436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522    2.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8772    2.0436    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
  2  3  1  1  0  0  0
  3  4  1  1  0  0  0
  4  5  1  1  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  3 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08830

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

> <INCHI_IDENTIFIER>
InChI=1/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2?,5-/s2

> <INCHI_KEY>
InChIKey=SBJKKFFYIZUCET-IDJHHGDLNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
14.119205331097007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
174.016437924

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H6O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-0.6728306333333334

> <ALOGPS_LOGS>
0.04

> <JCHEM_MASS>
174.1082

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.947507235055642

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5571896779025947

> <JCHEM_PKA_STRONGEST_BASIC>
-2.980802852202162

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
33.54580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R)-5-(1,2-dihydroxyethyl)oxolane-2,3,4-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dehydroascorbic Acid

$$$$


definition_checksum: 8fa37e3eb52e49f96bb5767a6662865c
format: sdf
definition:
  Mrv0541 07291315502D          

  9  8  0  0  0  0            999 V2000
    0.2652    1.7679    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9796    1.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6735    2.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3921    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    0.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618    2.8948    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  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
M  CHG  1   1   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08837

> <SMILES>
CC[N+](CC)(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1

> <INCHI_KEY>
InChIKey=CBXCPBUEXACCNR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.31584856711335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
130.159574645

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C8H20N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetraethylazanium

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-2.5449353321384125

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
130.2511

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
54.8961

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetraethylammonium

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tetraethylammonium

> <SYNONYMS>
TEA

> <SALTS>
Tetraethylammonium bromide; Tetraethylammonium chloride; Tetraethylammonium hydroxide; Tetraethylammonium iodide; Tetraethylammonium phosphate 

$$$$


definition_checksum: 118e3fcf28a3b57565cd5ae1950a6d4d
format: sdf
definition:
  Mrv0541 07211320122D          

  9  9  0  0  0  0            999 V2000
   -2.3866    3.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    1.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721    2.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    1.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    1.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9577    0.6482    0.0000 O   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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08848

> <SMILES>
OC(=O)C1=CCCNC1

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NO2/c8-6(9)5-2-1-3-7-4-5/h2,7H,1,3-4H2,(H,8,9)

> <INCHI_KEY>
InChIKey=QTDZOWFRBNTPQR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.847179589380717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
127.063328537

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H9NO2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,5,6-tetrahydropyridine-3-carboxylic acid

> <ALOGPS_LOGP>
-2.24

> <JCHEM_LOGP>
-2.585320842835776

> <ALOGPS_LOGS>
-0.62

> <JCHEM_MASS>
127.1412

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7640040145491986

> <JCHEM_PKA_STRONGEST_BASIC>
9.767888945757836

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
33.7972

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guvacine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guvacine

> <SALTS>
Guvacine hydrochloride 

$$$$


definition_checksum: 2a96aedae4b176b79b9eb22964914e7d
format: sdf
definition:
  Mrv0541 10081313362D          

 24 25  0  0  0  0            999 V2000
    3.0789    0.9529    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9038    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    4.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    1.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -0.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -1.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    3.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    3.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    3.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -2.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219    4.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    4.5086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  4 21  1  0  0  0  0
  5 21  2  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08926

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O4S/c15-10-1-5-12(6-2-10)21(19,20)13-7-3-11(4-8-13)16-9-14(17)18/h1-8,16H,9,15H2,(H,17,18)

> <INCHI_KEY>
InChIKey=FKKUMFTYSTZUJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.254586857306116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
306.067427636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(4-aminobenzenesulfonyl)phenyl]amino}acetic acid

> <JCHEM_LOGP>
0.6680782073528289

> <JCHEM_MASS>
306.337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.64834070841047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.022385707863978

> <JCHEM_PKA_STRONGEST_BASIC>
2.0137857077481915

> <JCHEM_POLAR_SURFACE_AREA>
109.49

> <JCHEM_REFRACTIVITY>
80.56900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
acediasulfone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08926

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Acediasulfone

> <SALTS>
Acediasulfone sodium

$$$$


definition_checksum: faecdc36d9394957aa0c09352d5516f1
format: sdf
definition:
  Mrv0541 10081313422D          

 30 32  0  0  0  0            999 V2000
    7.3658    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.9500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7933    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215   -3.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08927

> <SMILES>
[H]N(CC)C(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H29F2N3O/c1-2-26-23(29)28-16-14-27(15-17-28)13-3-4-22(18-5-9-20(24)10-6-18)19-7-11-21(25)12-8-19/h5-12,22H,2-4,13-17H2,1H3,(H,26,29)

> <INCHI_KEY>
InChIKey=NNAIYOXJNVGUOM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.520107275181864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
401.227868975

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H29F2N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[4,4-bis(4-fluorophenyl)butyl]-N-ethylpiperazine-1-carboxamide

> <JCHEM_LOGP>
4.119620463

> <JCHEM_MASS>
401.4927

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.605964089235162

> <JCHEM_PKA_STRONGEST_BASIC>
7.557295741402356

> <JCHEM_POLAR_SURFACE_AREA>
35.580000000000005

> <JCHEM_REFRACTIVITY>
112.2774

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
amperozide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08927

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Amperozide

$$$$


