# compounds

definition_checksum: 0b7ef9046dfb4278eaff357815c7cbf3
format: sdf
definition:
  Mrv0541 02231217552D          

 26 27  0  0  1  0            999 V2000
   -1.2401    1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1491    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7551   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245   -0.5127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1079   -1.2493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6429   -1.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230   -0.7080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5981   -1.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6484   -2.4616    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880   -3.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051   -2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1085   -2.5012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4964   -1.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466   -1.9212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -1.3876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2517   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -0.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5738   -0.1115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458   -0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4792   -0.7950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    0.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0493   -0.5925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519    0.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  1  0  0  0
 14 20  1  0  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04788

> <SMILES>
CC(=O)O[C@@H]1[C@H](N)[C@@H](OP(O)(O)=O)[C@]2(CS[C@](O)([C@@H]1O2)C(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H17N2O11PS/c1-3(14)22-5-4(12)6(24-25(19,20)21)10(9(16)17)2-26-11(18,8(13)15)7(5)23-10/h4-7,18H,2,12H2,1H3,(H2,13,15)(H,16,17)(H2,19,20,21)/t4-,5+,6+,7+,10+,11+/m0/s1

> <INCHI_KEY>
InChIKey=UVAAUIDYGIWLMB-HGNFPZBQSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13923674046006

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
416.029066598

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17N2O11PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,5R,6R,7S,8R)-6-(acetyloxy)-7-amino-4-carbamoyl-4-hydroxy-8-(phosphonooxy)-9-oxa-3-thiabicyclo[3.3.1]nonane-1-carboxylic acid

> <ALOGPS_LOGP>
-1.50

> <JCHEM_LOGP>
-3.8289817682571625

> <ALOGPS_LOGS>
-1.05

> <JCHEM_MASS>
416.298

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.9883645242951746

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8531402067437499

> <JCHEM_PKA_STRONGEST_BASIC>
8.717465201976024

> <JCHEM_POLAR_SURFACE_AREA>
228.92999999999998

> <JCHEM_REFRACTIVITY>
80.57669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tagetitoxin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tagetitoxin

$$$$


definition_checksum: 0e32e91f3353697ecdb86fde7e78f7e0
format: sdf
definition:
  Mrv0541 02231217552D          

 33 35  0  0  1  0            999 V2000
   -8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.5737   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  4  5  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  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  3 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
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04789

> <SMILES>
CN1[C@@H](CNC2=CC=C(C=C2)C(=O)N[C@@H](CCC(O)=O)C(O)=O)CNC2=C1C(=O)N=C(N)N2

> <INCHI_IDENTIFIER>
InChI=1S/C20H25N7O6/c1-27-12(9-23-16-15(27)18(31)26-20(21)25-16)8-22-11-4-2-10(3-5-11)17(30)24-13(19(32)33)6-7-14(28)29/h2-5,12-13,22H,6-9H2,1H3,(H,24,30)(H,28,29)(H,32,33)(H4,21,23,25,26,31)/t12-,13-/m0/s1

> <INCHI_KEY>
InChIKey=ZNOVTXRBGFNYRX-STQMWFEESA-N

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
46.560634036953054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_EXACT_MASS>
459.186631567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H25N7O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-3.816718781320973

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
459.4558

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8691369994434672

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4979397008743196

> <JCHEM_PKA_STRONGEST_BASIC>
3.535129258356722

> <JCHEM_POLAR_SURFACE_AREA>
198.48000000000002

> <JCHEM_REFRACTIVITY>
126.68129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methyltetrahydrofolate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-methyltetrahydrofolate

> <SYNONYMS>
[(6S)-5-methyl-5,6,7,8-tetrahydropteroyl]glutamate; N-(5-methyl-5,6,7,8-tetrahydropteroyl)-L-glutamic acid

$$$$


name: TL1
definition_checksum: 502a1a7bb58919e65c0759654ecc390b
format: sdf
definition:
TL1
  Mrv0541 02231217552D          

 32 35  0  0  0  0            999 V2000
   -3.0688   -3.8349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619   -3.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7098   -4.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0069   -2.8788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5589   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970   -1.3096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450   -1.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1380   -1.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169   -0.9665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3680   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    0.3684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.1134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6862    0.3684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9411    1.1530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    1.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0301    2.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850    2.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469    3.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    4.5615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    4.1200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    2.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6862   -0.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -0.7116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1999   -2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4598   -1.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015    0.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733    0.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9015   -1.2955    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  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  1  0  0  0  0
  8 28  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 29  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 30  1  1  0  0  0
 14 15  1  1  0  0  0
 14 25  1  0  0  0  0
 14 31  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 32  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04790

> <SMILES>
[H][C@]1(CO[C@]2([H])[C@]([H])(CO[C@]12[H])OC1=CC=CC(=C1)C(N)=N)OC1=CC(=CC=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-3-1-5-13(7-11)27-15-9-25-18-16(10-26-17(15)18)28-14-6-2-4-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
InChIKey=IBIUTOFGXGGVKQ-XMTFNYHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.736335593371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
382.164105212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
382.4131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.451986024344029

> <JCHEM_POLAR_SURFACE_AREA>
136.66000000000003

> <JCHEM_REFRACTIVITY>
123.24820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-bis-o-{3-[amino(imino)methyl]phenyl}-1,4:3,6-dianhydro-d-glucitol

$$$$


name: TL2
definition_checksum: f9bd8e7485874015a072e44c92cb676a
format: sdf
definition:
TL2
  Mrv0541 02231217552D          

 32 35  0  0  0  0            999 V2000
   -4.3496   -3.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0946   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877   -2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0327   -1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7356   -2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9287   -2.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6737   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8668   -1.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -0.8548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0967   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118    0.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.5998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1728    0.2252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9574    0.4801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5714    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0193    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2743    2.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362    3.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7841    3.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432    3.3485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    1.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    2.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -1.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1886   -0.9461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -1.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728    0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.8930    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 28  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
  5  8  2  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
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  6  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  1  0  0  0
 14 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  1  6  0  0  0
 15 19  1  0  0  0  0
 15 32  1  1  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 27  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04791

> <SMILES>
[H][C@@]1(CO[C@]2([H])[C@@]([H])(CO[C@]12[H])OC1=CC=CC(=C1)C(N)=N)OC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17+,18+/m0/s1

> <INCHI_KEY>
InChIKey=DKBAWRNTUZFJKV-BSDSXHPESA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96643154076356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
382.164105212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3S,3aR,6R,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
382.4131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.892720892248624

> <JCHEM_POLAR_SURFACE_AREA>
136.66

> <JCHEM_REFRACTIVITY>
123.24820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(3S,3aR,6R,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-O-(4'-AMIDINOPHENYL)-5-O-(3''-AMIDINOPHENYL)-1,4:3,6-DIANHYDRO-D-SORBITOL

$$$$


name: TL3
definition_checksum: 610ecdb3719833338161227d84931f7a
format: sdf
definition:
TL3
  Mrv0541 02231217552D          

 32 35  0  0  0  0            999 V2000
   -4.5027   -2.9462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2478   -2.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7998   -1.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408   -1.9901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -1.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789   -1.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8269   -1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199   -1.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650   -0.6909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2499   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.3891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8043    0.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0592    1.4286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8662    1.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211    2.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9281    2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801    1.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2871    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420    2.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    1.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2892   -0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043   -0.6909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.4359    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0818   -2.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8888   -2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3417   -0.7822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914    1.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -1.0199    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  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
  7 27  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 29  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 30  1  1  0  0  0
 13 14  1  1  0  0  0
 13 24  1  0  0  0  0
 13 31  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 32  1  1  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04792

> <SMILES>
[H][C@]1(CO[C@]2([H])[C@]([H])(CO[C@]12[H])OC1=CC=C(C=C1)C(N)=N)OC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-1-5-13(6-2-11)27-15-9-25-18-16(10-26-17(15)18)28-14-7-3-12(4-8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
InChIKey=CDEVHSIVANGYRI-XMTFNYHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.28158260737439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
382.164105212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3R,3aR,6S,6aR)-6-(4-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
382.4131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
12.106911692596148

> <JCHEM_POLAR_SURFACE_AREA>
136.66000000000003

> <JCHEM_REFRACTIVITY>
123.24820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(3R,3aR,6S,6aR)-6-(4-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-O,O-BIS-{4',4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

$$$$


name: TL4
definition_checksum: f516244aedb311cec477a4f2f27b2533
format: sdf
definition:
TL4
  Mrv0541 02231217552D          

 32 35  0  0  0  0            999 V2000
   -0.5566   -2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636   -2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6607   -1.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2127   -0.7948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578   -0.0102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4427    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9578    1.3247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    1.0698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3885    1.3247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1336    2.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6734    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283    3.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353    3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    2.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0324    1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    1.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3914    1.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3295    0.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2254    1.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0964    0.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -0.0102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    0.2448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8537   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3017   -1.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8024   -3.0756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046   -3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2595   -4.0318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5345   -0.1015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    1.6537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014    1.7376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732   -0.3392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 25  1  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 24  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 29  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 30  1  1  0  0  0
 10 11  1  1  0  0  0
 10 21  1  0  0  0  0
 10 31  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 32  1  1  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04793

> <SMILES>
[H][C@]1(CO[C@]2([H])[C@]([H])(CO[C@]12[H])OC1=CC=CC(=C1)C(N)=N)OC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O4/c21-19(22)11-4-6-13(7-5-11)27-15-9-25-18-16(10-26-17(15)18)28-14-3-1-2-12(8-14)20(23)24/h1-8,15-18H,9-10H2,(H3,21,22)(H3,23,24)/t15-,16+,17-,18-/m1/s1

> <INCHI_KEY>
InChIKey=DKBAWRNTUZFJKV-XMTFNYHQSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.17490966264952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
382.164105212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzene-1-carboximidamide

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
1.1026284826666666

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
382.4131

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
11.892720892248624

> <JCHEM_POLAR_SURFACE_AREA>
136.66000000000003

> <JCHEM_REFRACTIVITY>
123.24820000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(3R,3aR,6S,6aR)-6-(3-carbamimidoylphenoxy)-hexahydrofuro[3,2-b]furan-3-yl]oxy}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-O-(3'-AMIDINOPHENYL)-5-O-(4''-AMIDINOPHENYL}-1,4:3,6-DIANHYDRO-D-SORBITOL

$$$$


definition_checksum: c645fbe42f1518dda91385e8f939fef1
format: sdf
definition:
  Mrv0541 02231217552D          

 14 14  0  0  0  0            999 V2000
   -2.6776   -2.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -2.9173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.4884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -3.0233    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
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  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  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04795

> <SMILES>
FC(F)(F)C(=O)CC(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

> <INCHI_KEY>
InChIKey=TXBBUSUXYMIVOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73972150477416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
221.996234709

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H5F3O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.7979573146666663

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MASS>
222.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.171790215805515

> <JCHEM_PKA_STRONGEST_BASIC>
-7.967778108572718

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
44.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thenoyltrifluoroacetone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04795

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thenoyltrifluoroacetone

$$$$


name: TX5
definition_checksum: e627770fcdb357a7655563794f6bc8dd
format: sdf
definition:
TX5
  Mrv0541 02231217552D          

 35 37  0  0  0  0            999 V2000
   -0.7522    4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6768    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    4.1042    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0377    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768    2.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    3.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -0.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912   -0.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6768   -0.4333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6768    0.3917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1079    0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -0.6883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5905   -1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    2.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1892   -2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698   -1.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057    4.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247   -2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796   -3.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9346   -3.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895   -4.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7192   -3.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1500   -4.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    4.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0377    4.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157    0.9724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214   -0.9350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2084   -1.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  2 24  1  6  0  0  0
  2 31  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  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
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 20  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
 14 18  1  0  0  0  0
 14 19  1  1  0  0  0
 15 16  1  0  0  0  0
 15 33  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  1  0  0  0
 18 34  1  6  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 35  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  3  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04796

> <SMILES>
C=C1\C(=C/C=C2/CCC[C@@]3(C)[C@]2([H])CC[C@]3([H])[C@@](C)([H])CC#CC(C)(C)O)C[C@](O)([H])C[C@@]1(O)[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,7-9,12-13,15-17H2,1,3-5H3/b20-10-,21-11-/t18-,22-,23-,24-,25+,27-/m1/s1

> <INCHI_KEY>
InChIKey=BUDPDEVHCQIFNU-PUBYVPDWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
49.739690390106134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
412.297745146

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H40O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aR,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <ALOGPS_LOGP>
5.15

> <JCHEM_LOGP>
4.091355121333335

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
412.6047

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.014343994164395

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.333249529904766

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7003486210687973

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
125.73989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,5Z)-5-{2-[(1R,3aR,4Z,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-hexahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Inecalcitol

$$$$


name: TZY
definition_checksum: ef0a5baaf076ee34ba48a4d50204e96e
format: sdf
definition:
TZY
  Mrv0541 02231217552D          

 24 27  0  0  0  0            999 V2000
   -0.1435    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975    1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5537   -2.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7252   -3.0780    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7691   -2.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5975   -1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9953   -0.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106   -0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0391    0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.7630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3717    1.3060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    0.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5710    0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580    0.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    1.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -1.0069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1275   -0.3395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  2 15  2  0  0  0  0
  2 16  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  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
 14 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04797

> <SMILES>
CC(C)C1=NN=C2C=CC(=CN12)C1=C(N=CO1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15FN4O/c1-11(2)18-22-21-15-8-5-13(9-23(15)18)17-16(20-10-24-17)12-3-6-14(19)7-4-12/h3-11H,1-2H3

> <INCHI_KEY>
InChIKey=OVCXRBARSPBVMC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.376737443154965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
322.122989327

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15FN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-fluorophenyl)-5-[3-(propan-2-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-1,3-oxazole

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
2.850580114333334

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MASS>
322.3363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.8562314305508427

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
90.49839999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triazolopyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triazolopyridine

$$$$


name: U1K
definition_checksum: a4c4fa41487d0b3261ec98c411202427
format: sdf
definition:
U1K
  Mrv0541 02231217552D          

 17 17  0  0  0  0            999 V2000
    1.4699    2.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2984    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    1.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5138    1.6008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3423    0.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4424    0.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973   -0.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5223   -0.2457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    1.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1098    1.8489    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8798   -1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4551   -0.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.1529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9477    1.2101    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
  4  5  1  0  0  0  0
  4 16  1  1  0  0  0
  4 17  1  1  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
  7 12  1  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
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  CHG  2  11  -1  16   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04798

> <SMILES>
[H][C@]([NH3+])(CC1=C(SN=C1[O-])C(C)(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1

> <INCHI_KEY>
InChIKey=FHWOAQCPEFTDOQ-LURJTMIESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.440858880798977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
244.088163078

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-2-azaniumyl-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.24645716718807345

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
244.311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.822730316613082

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.2892982919580858

> <JCHEM_PKA_STRONGEST_BASIC>
8.956381008921527

> <JCHEM_POLAR_SURFACE_AREA>
100.89

> <JCHEM_REFRACTIVITY>
83.6448

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S)-2-aminio-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04798

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIO-ATPA

$$$$


name: UHD
definition_checksum: 63f6f6d78c2febb81d26739705650e87
format: sdf
definition:
UHD
  Mrv0541 02231217552D          

 23 24  0  0  0  0            999 V2000
   -3.2266   -2.1094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -2.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345   -1.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9490    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    0.4338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2345    1.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201   -0.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -1.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0911    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0523    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6246    0.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3391    0.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621   -1.3558    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  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 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04799

> <SMILES>
CCCCCCCCCCCC1=C(O)C(=O)C2=C(N=CS2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO3S/c1-2-3-4-5-6-7-8-9-10-11-13-15(20)14-18(23-12-19-14)17(22)16(13)21/h12,21H,2-11H2,1H3

> <INCHI_KEY>
InChIKey=QCWGBMWYLYKEIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.643899379431915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
335.155514361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-hydroxy-5-undecyl-4,7-dihydro-1,3-benzothiazole-4,7-dione

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.993979934666666

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
335.461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.879558032478762

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8107082977384225

> <JCHEM_POLAR_SURFACE_AREA>
67.25999999999999

> <JCHEM_REFRACTIVITY>
93.13819999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-5-undecyl-1,3-benzothiazole-4,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04799

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-n-undecyl-6-hydroxy-4,7-dioxobenzothiazole

$$$$


definition_checksum: ba3e92339cfff63d2794a569a741242c
format: sdf
definition:
  Mrv0541 02231217552D          

 17 18  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.4675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -0.6605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0806    0.1465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -0.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -0.4890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9173   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763   -3.9282    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04800

> <SMILES>
CN1N=C(C=C1NS(O)(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O3S/c1-13-10(12-17(14,15)16)7-9(11-13)8-5-3-2-4-6-8/h2-7,12H,1H3,(H,14,15,16)

> <INCHI_KEY>
InChIKey=OTZLVSGSRPNRFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.7465081136533

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
253.052111923

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11N3O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)sulfamic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-1.049431880362794

> <ALOGPS_LOGS>
-2.37

> <JCHEM_MASS>
253.278

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.288001744713593

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8061921797433076

> <JCHEM_PKA_STRONGEST_BASIC>
3.0774169573567454

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
72.90140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-methyl-5-phenylpyrazol-3-yl)sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04800

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-METHYL-3-PHENYL-1H-PYRAZOL-5-YLSULFAMIC ACID

$$$$


definition_checksum: b3fcbb693097c53cd4e1be3a52c2f4df
format: sdf
definition:
  Mrv0541 02231217552D          

 20 19  0  0  0  0            999 V2000
    0.6632    6.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    6.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3776    5.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    4.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8066    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  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
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04801

> <SMILES>
CCCCCC\C=C/CCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7-

> <INCHI_KEY>
InChIKey=UWHZIFQPPBDJPM-FPLPWBNLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.09733266608618

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
282.255880332

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(11Z)-octadec-11-enoic acid

> <ALOGPS_LOGP>
7.67

> <JCHEM_LOGP>
6.783798451000001

> <ALOGPS_LOGS>
-6.36

> <JCHEM_MASS>
282.4614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
87.40219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cis-vaccenic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04801

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(11E)-OCTADEC-11-ENOIC ACID

$$$$


definition_checksum: a6f4a9d8228ff7bfce0be8190c1508cc
format: sdf
definition:
  Mrv0541 02231217552D          

 38 40  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    2.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7271    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    3.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8104    2.0911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6074    1.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6747    0.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4410    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1387    0.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1061    1.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    2.8853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5339    1.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3873   -0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0217   -0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5877   -0.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1473    0.0269    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    7.0672   -1.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3528   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7184   -1.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0208   -1.9339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0833   -1.4133    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    3.6707   -0.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980   -0.0645    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.7576    0.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2782    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3236    0.9572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9043   -0.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -0.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241   -2.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6967   -3.3678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473   -2.7872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877   -3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   -3.4522    0.0000 C   0  0  0  0  0  0  0  0  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  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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
  9 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 21 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  CHG  4   1   4  19  -1  24   1  26  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04803

> <SMILES>
[Fe+4].CC(=C)\C1=N\C=C/C2=C(CCC(O)=O)C(C)=C([N-]2)\C=C2/N=C(/[O+]=C3\[N-]\C(=C/1)C(C)=C3C=C)C(C)=C2C=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H30N4O3.Fe/c1-8-20-19(7)29-34-27(20)15-25-18(6)22(10-11-28(35)36)23(32-25)12-13-31-24(16(3)4)14-26-17(5)21(9-2)30(33-26)37-29;/h8-9,12-15H,1-3,10-11H2,4-7H3,(H2-,31,32,33,34,35,36);/q;+4/p-1

> <INCHI_KEY>
InChIKey=QNHRNHLUNLNYAK-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
57.21586809730249

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
549.158907947

> <JCHEM_FORMAL_CHARGE>
3

> <JCHEM_FORMULA>
C30H29FeN4O3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
7.262726342027319

> <ALOGPS_LOGS>
-5.76

> <JCHEM_MASS>
549.421

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
5.18920072330224

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7565415890332243

> <JCHEM_PKA_STRONGEST_BASIC>
4.576209726989344

> <JCHEM_POLAR_SURFACE_AREA>
102

> <JCHEM_REFRACTIVITY>
149.89450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iron(4+) ion 10-(2-carboxyethyl)-5,19-diethenyl-4,9,18-trimethyl-15-(prop-1-en-2-yl)-2$l^{4}-oxa-14,20,21,22-tetraazatetracyclo[15.2.1.1^{3,6}.1^{8,11}]docosa-1,3(22),4,6,8,10,12,14,16,18-decaen-2-ylium-20,21-diide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Verdoheme

$$$$


definition_checksum: 33efe81b20074e039a8a766682165e0c
format: sdf
definition:
  Mrv0541 02231217552D          

 60 65  0  0  1  0            999 V2000
    4.1566   -3.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3302   -3.1188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9602   -3.6515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7365   -3.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8828   -2.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3664   -3.9049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2201   -4.7169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -4.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8138   -4.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2975   -5.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5212   -6.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8912   -5.5546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749   -6.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0048   -7.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7811   -7.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9275   -6.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1427   -3.6257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2891   -2.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7727   -4.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6347   -3.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6701   -3.0657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985   -4.2019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9311   -3.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4966   -2.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6761   -2.7848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6180   -1.9761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3943   -1.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5406   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3169   -0.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106   -0.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1343   -0.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9880   -1.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2117   -1.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0654   -2.5345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5817   -1.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7280   -0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0981    0.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218   -0.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6918    0.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8381    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6144    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2444    0.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8054   -1.4692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6591   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   -0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8166   -0.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991   -1.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9646   -0.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1633   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1027   -1.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -1.8457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2528   -2.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0589   -1.8521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5950   -5.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3872   -5.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5837   -6.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881   -6.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1960   -6.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9994   -5.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  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  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 27 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 36 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  1  6  0  0  0
 52 53  1  0  0  0  0
  3 53  1  0  0  0  0
 53 54  2  0  0  0  0
 23 55  1  1  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04805

> <SMILES>
CC[C@@H]1NC(=O)[C@@H](NC(=O)C2=C(O)C=CC=N2)[C@@H](C)OC(=O)[C@@H](NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H]2CCCN2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C43H49N7O10/c1-4-29-40(56)49-21-12-17-30(49)41(57)48(3)32(23-26-13-7-5-8-14-26)42(58)50-22-19-28(51)24-31(50)37(53)47-35(27-15-9-6-10-16-27)43(59)60-25(2)34(38(54)45-29)46-39(55)36-33(52)18-11-20-44-36/h5-11,13-16,18,20,25,29-32,34-35,52H,4,12,17,19,21-24H2,1-3H3,(H,45,54)(H,46,55)(H,47,53)/t25-,29+,30-,31+,32-,34+,35+/m1/s1

> <INCHI_KEY>
InChIKey=FEPMHVLSLDOMQC-CPKGNLGUSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
83.68029239792762

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
823.354090823

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C43H49N7O10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R,6R,12S,15S,16R,19S,22S)-3-benzyl-12-ethyl-4,16-dimethyl-2,5,11,14,18,21,24-heptaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentaazatricyclo[20.4.0.0^{6,10}]hexacosan-15-yl]-3-hydroxypyridine-2-carboxamide

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.8531505056666662

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
823.8901

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.453010859469138

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.529841701905064

> <JCHEM_PKA_STRONGEST_BASIC>
1.5727269020165608

> <JCHEM_POLAR_SURFACE_AREA>
224.72

> <JCHEM_REFRACTIVITY>
213.2371999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
virginiamycin factor S1

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Virginiamycin factor S1

$$$$


definition_checksum: a0e1587d33c3c1f942e656bc4db2d808
format: sdf
definition:
  Mrv0541 02231217562D          

 23 25  0  0  1  0            999 V2000
   -3.3292    2.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5223    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673    1.8818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4604    1.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5025   -0.4721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    0.4841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1165   -0.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    1.2687    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6263    1.4402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 10 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04806

> <SMILES>
OC[C@H]1O[C@H](OC2=CNC3=C2C(Cl)=C(Br)C=C3)[C@@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H15BrClNO6/c15-5-1-2-6-9(10(5)16)7(3-17-6)22-14-13(21)12(20)11(19)8(4-18)23-14/h1-3,8,11-14,17-21H,4H2/t8-,11-,12+,13+,14+/m1/s1

> <INCHI_KEY>
InChIKey=OPIFSICVWOWJMJ-HAAGFXOZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94413633016976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
406.977127571

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15BrClNO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8731716956666664

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
408.629

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.193828657485124

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199782396012997

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98109235180849

> <JCHEM_POLAR_SURFACE_AREA>
115.17

> <JCHEM_REFRACTIVITY>
83.69740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5S,6R)-2-[(5-bromo-4-chloro-1H-indol-3-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04806

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5-BROMO-4-CHLORO-3-INDOLYL)-A-D-MANNOSE

$$$$


definition_checksum: afd8f78e8995c9358666c99aa3f5d04b
format: sdf
definition:
  Mrv0541 02231217562D          

 30 32  0  0  1  0            999 V2000
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -13.6125    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7158  -14.0250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.2868  -14.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  6  0  0  0
  5 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  CHG  2  18   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04807

> <SMILES>
O[C@@H]1CO[C@H](SC[C@H]2O[C@@H](OC3=CC=C(C=C3)[N+]([O-])=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H23NO11S/c19-9-5-27-17(15(24)11(9)20)30-6-10-12(21)13(22)14(23)16(29-10)28-8-3-1-7(2-4-8)18(25)26/h1-4,9-17,19-24H,5-6H2/t9-,10-,11+,12-,13+,14-,15-,16-,17-/m1/s1

> <INCHI_KEY>
InChIKey=HQYVHBCTLFPWRQ-ZMFOIVQCSA-N

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13185798593401

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
449.099181273

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H23NO11S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.347598326999999

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
449.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.615521742213648

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.044815253389572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5239061970915433

> <JCHEM_POLAR_SURFACE_AREA>
194.89

> <JCHEM_REFRACTIVITY>
100.28220000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6S)-2-(4-nitrophenoxy)-6-({[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]sulfanyl}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-NITROPHENYL-(6-S-ALPHA-D-XYLOPYRANOSYL)-BETA-D-GLUCOPYRANOSIDE

$$$$


definition_checksum: 35a5af53c47fa073eb03b486d6f0f6e7
format: sdf
definition:
  Mrv0541 02231217562D          

 22 23  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  1  0  0  0
  5 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
  3 21  1  0  0  0  0
 21 22  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04808

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H26N4O6/c13-2-5-8(18)9(19)6(16)12(21-5)22-11-4(15)1-3(14)7(17)10(11)20/h3-12,17-20H,1-2,13-16H2/t3-,4+,5-,6-,7+,8-,9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=SYJXFKPQNSDJLI-HKEUSBCWSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
32.19223711719059

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
322.185234584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H26N4O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6R)-5-amino-2-(aminomethyl)-6-{[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy}oxane-3,4-diol

> <ALOGPS_LOGP>
-2.91

> <JCHEM_LOGP>
-5.290077803333333

> <ALOGPS_LOGS>
-0.50

> <JCHEM_MASS>
322.358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA>
13.233120943310631

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65748609843017

> <JCHEM_PKA_STRONGEST_BASIC>
9.669533070692925

> <JCHEM_POLAR_SURFACE_AREA>
203.45999999999998

> <JCHEM_REFRACTIVITY>
73.7212

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Neamine

$$$$


definition_checksum: 7f50bca46458c7c925d22fefe3e88140
format: sdf
definition:
  Mrv0541 02231217562D          

 29 31  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 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  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
  8 18  2  0  0  0  0
 18 19  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
  6 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04809

> <SMILES>
OC(=O)CCC1=CC(N\C=C2\C=CC=CC2=O)=C(N\C=C2\C=CC=CC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O4/c26-21-7-3-1-5-17(21)14-24-19-11-9-16(10-12-23(28)29)13-20(19)25-15-18-6-2-4-8-22(18)27/h1-9,11,13-15,24-25H,10,12H2,(H,28,29)/b17-14-,18-15-

> <INCHI_KEY>
InChIKey=SZROMGCAGFCBKR-UBTQEXSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.275694271107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
388.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]propanoic acid

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.9476574856666664

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MASS>
388.4159

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.765842039577905

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.489992817511069

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5715300451714412

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
119.45739999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SALOPHEN-10-PROPIONATE IRON CHELATE

$$$$


definition_checksum: f311cb1a36bcf89816d66d40cff44999
format: sdf
definition:
  Mrv0541 02231217562D          

 28 29  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    3.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    3.3153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    2.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1227   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -0.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.3972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -1.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -1.6347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    1.6653    0.0000 C   0  0  0  0  0  0  0  0  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  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  2  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
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 17  2  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
 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
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 27  1  0  0  0  0
 27 28  2  0  0  0  0
  5 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04810

> <SMILES>
[Fe].OC(=O)C1=CC(N\C=C2\C=CC=CC2=O)=C(N\C=C2\C=CC=CC2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N2O4.Fe/c24-19-7-3-1-5-15(19)12-22-17-10-9-14(21(26)27)11-18(17)23-13-16-6-2-4-8-20(16)25;/h1-13,22-23H,(H,26,27);/b15-12-,16-13-;

> <INCHI_KEY>
InChIKey=GEFMEPPVIDULAZ-UUZLJJPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.24815735641815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
416.045949143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16FeN2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)benzoic acid iron

> <JCHEM_LOGP>
2.5229234393333333

> <JCHEM_MASS>
416.208

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.708323074373343

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.32704629819338

> <JCHEM_PKA_STRONGEST_BASIC>
-1.673731835665098

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
110.805

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3,4-bis({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)benzoic acid iron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Salophen-10-carboxylate iron chelate

$$$$


definition_checksum: 3454416bbf70f894d9c736b43fc9573c
format: sdf
definition:
  Mrv0541 02231217562D          

 25 26  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Fe  0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1214    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5504    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9793    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4083    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6938    0.8250    0.0000 O   0  0  0  0  0  0  0  0  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  2  0  0  0  0
  7  8  1  0  0  0  0
  3  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB04811

> <SMILES>
[Fe].O=C1C=CC=C\C1=C\NC1=CC=CC=C1N\C=C1\C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O2.Fe/c23-19-11-5-1-7-15(19)13-21-17-9-3-4-10-18(17)22-14-16-8-2-6-12-20(16)24;/h1-14,21-22H;/b15-13-,16-14-;

> <INCHI_KEY>
InChIKey=HKJALOIWYZKLPV-MWEBDPMNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.78856003444722

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
372.056119899

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16FeN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]amino}methylidene)cyclohexa-2,4-dien-1-one iron

> <JCHEM_LOGP>
2.8653405313333336

> <JCHEM_MASS>
372.198

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.844461819442994

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.844461819442994

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4845397389283498

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
103.54879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(6Z)-6-({[2-({[(1Z)-6-oxocyclohexa-2,4-dien-1-ylidene]methyl}amino)phenyl]amino}methylidene)cyclohexa-2,4-dien-1-one iron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Salophen iron chelate

$$$$


definition_checksum: 104676768f8321898d22e520dff33a03
format: sdf
definition:
  Mrv0541 02231218072D          

 22 23  0  0  1  0            999 V2000
    0.7145    6.7661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.9411    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6119    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2763    0.7754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7613    0.1080    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.2462   -0.5595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1830    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7376    3.2361    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  6  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB05248

> <SMILES>
NC1=NC(=O)N(C=C1Br)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13BrN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1

> <INCHI_KEY>
InChIKey=KOHPTSGPCYTYFB-MNCSTQPFSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
30.141147773580855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
400.962363566

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13BrN3O8P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S,5R)-5-(4-amino-5-bromo-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-2.0955897166666664

> <ALOGPS_LOGS>
-1.50

> <JCHEM_MASS>
402.093

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.2513200208615265

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2255126501582985

> <JCHEM_PKA_STRONGEST_BASIC>
-3.316421470318391

> <JCHEM_POLAR_SURFACE_AREA>
175.14

> <JCHEM_REFRACTIVITY>
73.027

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R)-5-(4-amino-5-bromo-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05248

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-bromo-cytidinemonophosphate

$$$$


name: 114
definition_checksum: cdc0c91f1e0fde47943d71a01d400c95
format: sdf
definition:
114
  Mrv0541 02241205582D          

 36 37  0  0  0  0            999 V2000
   -4.3691    1.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0991    0.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7489   -0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3987   -0.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -0.4994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8586   -1.4349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0189    1.0597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4788    0.4361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6687    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1286   -0.0317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3185    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7617    1.0597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0317    1.8393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8419    1.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119    0.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3820   -0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5718   -0.9671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317   -0.3435    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3018    0.4361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4917    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -1.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3018   -1.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -2.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2216   -2.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522    0.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020   -0.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2515    1.3438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552    1.9317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8406   -0.8952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7284    0.3257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828   -1.3508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  9  3  1  1  0  0  0
 11  4  1  1  0  0  0
 22  5  1  6  0  0  0
  5 25  1  0  0  0  0
  6 25  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 30  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  6  0  0  0
 12 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 32  1  6  0  0  0
 15 16  1  0  0  0  0
 15 24  1  1  0  0  0
 15 33  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  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
 22 34  1  1  0  0  0
 23 35  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  1  0  0  0
 26 36  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06693

> <SMILES>
[H][C@@](O)(CC[C@@]1([H])[C@@]([H])(C)C=CC2=CCC[C@]([H])(OC(=O)[C@@]([H])(C)CC)[C@]12[H])C[C@@]([H])(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1

> <INCHI_KEY>
InChIKey=BOZILQFLQYBIIY-INTXDZFKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.31285271778316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
408.251188884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H36O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
2.9506966933333336

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
408.5283

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.890242521752814

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.212298804304482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.721465066714238

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
112.126

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mevastatin

$$$$


name: 7014
definition_checksum: c6fcaa47ac911b4eb651fc7bb2455708
format: sdf
definition:
7014
  Mrv0541 02241213002D          

 17 20  0  0  1  0            999 V2000
    6.5638   -0.4613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -0.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4195    0.9662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6244    0.2012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4811    0.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2743   -0.6262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0029    1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402   -0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9426    0.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1408    0.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1578   -1.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    0.4919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3900   -1.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833   -0.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7489   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  6  2  1  6  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  6  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  1  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06727

> <SMILES>
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H26N2/c1-3-7-16-11-13-9-12(14(16)5-1)10-17-8-4-2-6-15(13)17/h12-15H,1-11H2/t12-,13-,14-,15-/m0/s1

> <INCHI_KEY>
InChIKey=SLRCCWJSBJZJBV-AJNGGQMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.40193474616442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
234.209598842

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H26N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.027827476999999

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MASS>
234.3803

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.46023077227616

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
71.82300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,9S,10S)-7,15-diazatetracyclo[7.7.1.0^{2,7}.0^{10,15}]heptadecane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sparteine

> <SYNONYMS>
lupinidine

$$$$


definition_checksum: 696551b7d0752046952d4b078f3e7460
format: sdf
definition:
  Mrv0541 02241213002D          

  7  7  0  0  0  0            999 V2000
   -0.1105    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5395   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6040    0.9134    0.0000 N   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
  1  7  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06728

> <SMILES>
NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2

> <INCHI_KEY>
InChIKey=PAYRUJLWNCNPSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.285464630321952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
93.057849229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H7N

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
aniline

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
1.1443198620000001

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MASS>
93.1265

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.641818038580084

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
30.7584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aniline

> <SYNONYMS>
aminobenzene; Aminophen; Anilin; Benzeneamine; Huile d'aniline; Kyanol

$$$$


name: 2361
definition_checksum: c8918504dc94a8f769be276f47a28f6c
format: sdf
definition:
2361
  Mrv0541 02241213002D          

 21 24  0  0  0  0            999 V2000
    4.5391   -0.8708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    1.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911    0.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055    0.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5391    0.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916   -0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9911   -0.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7055   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    1.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7916    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4562    0.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788   -0.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7186    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3628   -0.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0820   -1.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3691   -2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -1.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06732

> <SMILES>
O=C1C=C(OC2=C1C1=CC=CC=C1C=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H12O2/c20-16-12-18(14-7-2-1-3-8-14)21-17-11-10-13-6-4-5-9-15(13)19(16)17/h1-12H

> <INCHI_KEY>
InChIKey=OUGIDAPQYNCXRA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.902777266846385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
272.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-phenyl-1H-benzo[f]chromen-1-one

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
3.956861855333333

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MASS>
272.2974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.421028040399342

> <JCHEM_PKA_STRONGEST_BASIC>
-5.3650204320857435

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
83.42140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-naphthoflavone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
beta-Naphthoflavone

$$$$


name: 00G
definition_checksum: 23c7b0dde0426a80d3f232f7d4da9d13
format: sdf
definition:
00G
  Mrv0541 02241213012D          

 17 19  0  0  0  0            999 V2000
    2.0731    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2926    0.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7405   -0.6001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.2645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.6770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855   -0.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846   -0.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5695    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3000    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5855    0.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  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 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06828

> <SMILES>
C(CN1C=CC=C1)OC1=CC2=C(NC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O/c1-2-8-16(7-1)9-10-17-13-3-4-14-12(11-13)5-6-15-14/h1-8,11,15H,9-10H2

> <INCHI_KEY>
InChIKey=NSZDJRLPCLOQAM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.88399804484593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
226.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.0196175943333334

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MASS>
226.2738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.75561507640941

> <JCHEM_PKA_STRONGEST_BASIC>
-4.853806849681198

> <JCHEM_POLAR_SURFACE_AREA>
29.95

> <JCHEM_REFRACTIVITY>
67.3522

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(pyrrol-1-yl)ethoxy]-1H-indole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06828

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[2-(1H-pyrrol-1-yl)ethoxy]-1H-indole

$$$$


name: 024
definition_checksum: 986a2717c8c9ef413a0570b7cdb93ea9
format: sdf
definition:
024
  Mrv0541 02241213012D          

 27 29  0  0  0  0            999 V2000
    0.3053   -1.5870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0504   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -1.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353   -3.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -2.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3523    0.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8142   -1.3320    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -3.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9240   -3.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -4.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734   -5.2138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294   -4.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    1.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    3.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0766    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  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
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06829

> <SMILES>
OC(=O)COC1=C(SC(=C1Br)C1=CC=CC(NC2CCCCC2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)

> <INCHI_KEY>
InChIKey=RXDVFLTWXCTCEX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.62207741026331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
453.024556092

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20BrNO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
2.9265000900796987

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MASS>
454.335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.239093516224157

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0656631027527417

> <JCHEM_PKA_STRONGEST_BASIC>
4.880609033792978

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
106.50299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-3-(carboxymethoxy)-5-[3-(cyclohexylamino)phenyl]thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: 028
definition_checksum: eb7d0c97299900e9e84a66149bf7f981
format: sdf
definition:
028
  Mrv0541 02241213012D          

 16 15  0  0  0  0            999 V2000
   -2.1436    0.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    0.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7062    0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -0.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312    0.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    1.0143    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.3472    1.4796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9846    0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    1.6955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5966   -0.3483    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.0619   -1.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2778    0.1170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -0.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06830

> <SMILES>
CCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H18O7P2/c1-2-3-4-5-6-7(8,15(9,10)11)16(12,13)14/h8H,2-6H2,1H3,(H2,9,10,11)(H2,12,13,14)

> <INCHI_KEY>
InChIKey=IJEGNOYPWRBKAE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
23.73146252600379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
276.052775954

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H18O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonoheptyl)phosphonic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
-0.03512518633333295

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
276.1611

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.454088803674542

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912523191805056

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154428012396115

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
57.590599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-1-phosphonoheptylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1-HYDROXYHEPTANE-1,1-DIYL)BIS(PHOSPHONIC ACID)

$$$$


name: 039
definition_checksum: 006c2e230a08806f5836441c5f2adfdd
format: sdf
definition:
039
  Mrv0541 02241213012D          

 31 35  0  0  0  0            999 V2000
    0.7293    1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293    0.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -0.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -0.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438   -2.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7293   -3.3232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -3.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -2.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141   -2.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -1.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996   -0.8482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148   -0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    0.8018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    1.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    2.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    1.7844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    2.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1987    3.1192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4141    2.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6996    3.2768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    2.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0148    2.0393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 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
 19 20  2  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
 23 24  2  0  0  0  0
 23 31  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06831

> <SMILES>
COC1=CC=CC=C1N1C(=O)C2=C(Cl)C=CC=C2N=C1CSC1=C2N=CNC2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15ClN6O2S/c1-30-15-8-3-2-7-14(15)28-16(27-13-6-4-5-12(22)17(13)21(28)29)9-31-20-18-19(24-10-23-18)25-11-26-20/h2-8,10-11H,9H2,1H3,(H,23,24,25,26)

> <INCHI_KEY>
InChIKey=UMMYTDJYDSTEMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.03467040181782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
450.066572151

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H15ClN6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.4175739183333333

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
450.901

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.900857070059391

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.913204538040539

> <JCHEM_PKA_STRONGEST_BASIC>
3.8819063230620543

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
121.5785

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-3-(2-methoxyphenyl)-2-[(9H-purin-6-ylsulfanyl)methyl]quinazolin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((9H-PURIN-6-YLTHIO)METHYL)-5-CHLORO-3-(2-METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE

$$$$


name: 041
definition_checksum: fb9774604861070b15d20a2b7d157c88
format: sdf
definition:
041
  Mrv0541 02241213012D          

 20 22  0  0  0  0            999 V2000
    2.4038   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    1.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    0.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903   -0.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1903    0.9410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    0.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322    0.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    1.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7697    1.7025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947    0.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -1.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9749   -1.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6 16  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
 10 15  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
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06832

> <SMILES>
OC1=CC2=C(OC(=N2)C2=CC=C(O)C(F)=C2)C(C=C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10FNO3/c1-2-8-5-10(18)7-12-14(8)20-15(17-12)9-3-4-13(19)11(16)6-9/h2-7,18-19H,1H2

> <INCHI_KEY>
InChIKey=MQIMZDXIAHJKQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.210100644626227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
271.064471396

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10FNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-ethenyl-2-(3-fluoro-4-hydroxyphenyl)-1,3-benzoxazol-5-ol

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.6169090169999993

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
271.2432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.501347919301084

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.525276515692984

> <JCHEM_PKA_STRONGEST_BASIC>
1.00391858907868

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
81.68920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinaberel

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06832

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5-OL

$$$$


name: 047
definition_checksum: d48d8ba19a260da1c493b8859a9960ad
format: sdf
definition:
047
  Mrv0541 02241213012D          

 25 28  0  0  0  0            999 V2000
    3.1497   -0.8902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -2.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6648   -1.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468   -3.6228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -4.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7439   -5.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4889   -5.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -6.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480   -6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -5.4621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5509   -4.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -2.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -1.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3633   -1.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488   -0.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8948   -0.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878    0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8328    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3849    1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919    1.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    0.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1299    2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1  5  1  0  0  0  0
  2 18  2  0  0  0  0
  2  3  1  0  0  0  0
  3 15  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  4  5  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 14  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
 15 16  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 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06833

> <SMILES>
CC1=CC=C(C=C1)N1C=C(CNCC2CCCCC2)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2/c1-18-11-13-21(14-12-18)25-17-20(22-9-5-6-10-23(22)25)16-24-15-19-7-3-2-4-8-19/h5-6,9-14,17,19,24H,2-4,7-8,15-16H2,1H3

> <INCHI_KEY>
InChIKey=MMIJMYOYKAKQPN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.35831724068841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
332.225248906

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(cyclohexylmethyl)({[1-(4-methylphenyl)-1H-indol-3-yl]methyl})amine

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.5479

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MASS>
332.4818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.253505594490674

> <JCHEM_POLAR_SURFACE_AREA>
16.96

> <JCHEM_REFRACTIVITY>
116.17230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(cyclohexylmethyl)({[1-(4-methylphenyl)indol-3-yl]methyl})amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL]METHYL}METHANAMINE

$$$$


name: 057
definition_checksum: a1ad693959fa645f47a53089949e8c06
format: sdf
definition:
057
  Mrv0541 02241213012D          

 27 30  0  0  0  0            999 V2000
    0.4370   -1.4039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476   -1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607   -1.7010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892   -2.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0178   -2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961   -2.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177   -3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -3.8670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -0.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753    0.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622    2.0970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    2.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0940    0.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0776    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4074    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    1.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    1.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    2.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    2.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    1.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2164    0.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    1.2720    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  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 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 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
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06834

> <SMILES>
CN1C=C(C2=CC3=CC=CN=C3N2)C2=CC(=CC=C12)C(=O)NC(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4O2/c1-21(2,12-26)24-20(27)14-6-7-18-15(9-14)16(11-25(18)3)17-10-13-5-4-8-22-19(13)23-17/h4-11,26H,12H2,1-3H3,(H,22,23)(H,24,27)

> <INCHI_KEY>
InChIKey=XZRYCTLOGNCQDG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.47496327577136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.174275968

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}-1H-indole-5-carboxamide

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.1928280223333334

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
362.425

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.692054219549036

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.913990534561673

> <JCHEM_PKA_STRONGEST_BASIC>
4.377704951311039

> <JCHEM_POLAR_SURFACE_AREA>
82.94

> <JCHEM_REFRACTIVITY>
105.2615

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-hydroxy-2-methylpropan-2-yl)-1-methyl-3-{1H-pyrrolo[2,3-b]pyridin-2-yl}indole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-hydroxy-1,1-dimethylethyl)-1-methyl-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)-1H-indole-5-carboxamide

$$$$


name: 059
definition_checksum: ea24c06f1625c0ccb9dbe146d8407564
format: sdf
definition:
059
  Mrv0541 02241213012D          

 34 35  0  0  0  0            999 V2000
   -3.6483   -1.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -2.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0724   -1.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1402   -0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -0.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7161   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0380   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2920   -0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6139   -0.2818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    0.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    0.1881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1898   -0.1643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1219   -0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6240   -1.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -1.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4884    0.3055    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0185    0.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9582   -0.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1665    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9803   -0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7263   -0.7516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3022   -0.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5906    0.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3366    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    2.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9469    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0147    1.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7607    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    1.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    0.4176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8645    1.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
  9 10  2  0  0  0  0
 13 12  1  6  0  0  0
 13 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 20  1  1  0  0  0
 17 19  2  0  0  0  0
 17 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 25  1  0  0  0  0
 21 22  1  6  0  0  0
 21 34  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06835

> <SMILES>
[H][C@@](C[P@@](O)(=O)[C@@]([H])(NS(=O)(=O)CCC1=CC=CC=C1)C(C)C)(C(O)=O)C1=CC=CC(CN)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N2O6PS/c1-16(2)21(24-32(29,30)12-11-17-7-4-3-5-8-17)31(27,28)15-20(22(25)26)19-10-6-9-18(13-19)14-23/h3-10,13,16,20-21,24H,11-12,14-15,23H2,1-2H3,(H,25,26)(H,27,28)/t20-,21+/m0/s1

> <INCHI_KEY>
InChIKey=CTQDLSDUHUFBQW-LEWJYISDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
48.87737241309554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
482.164043936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H31N2O6PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-{hydroxy[(1R)-2-methyl-1-[(2-phenylethane)sulfonamido]propyl]phosphoryl}propanoic acid

> <ALOGPS_LOGP>
-0.57

> <JCHEM_LOGP>
0.6869034888364535

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
482.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.9144309701913165

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5163069083640615

> <JCHEM_PKA_STRONGEST_BASIC>
9.416704464986154

> <JCHEM_POLAR_SURFACE_AREA>
146.79

> <JCHEM_REFRACTIVITY>
123.81019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[3-(aminomethyl)phenyl]-3-[hydroxy(1R)-2-methyl-1-(2-phenylethanesulfonamido)propylphosphoryl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[3-(AMINOMETHYL)PHENYL]-3-{(S)-HYDROXY[(1R)-2-METHYL-1-{[(2-PHENYLETHYL)SULFONYL]AMINO}PROPYL]PHOSPHORYL}PROPANOIC ACID

$$$$


name: 093
definition_checksum: ef08d7f754fb929bc4d955cb7d43a4d4
format: sdf
definition:
093
  Mrv0541 02241213012D          

 24 25  0  0  0  0            999 V2000
    1.0874    0.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -0.2993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   -1.0138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    0.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -0.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7854   -1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4999   -1.9493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6435   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1116   -0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832   -1.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637   -0.0218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4442    0.5212    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.4464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1018    2.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813    2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  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 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 20  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  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06836

> <SMILES>
CC(=O)\N=C1\NC(C)=C(S1)C1=CC(=C(Cl)C=C1)S(=O)(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)

> <INCHI_KEY>
InChIKey=JFVNFXCESCXMBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.0408088385047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
389.027075102

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H16ClN3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-2,3-dihydro-1,3-thiazol-2-ylidene]acetamide

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
0.3466076163333335

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
389.878

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.619162947453251

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.80892807411485

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9342351639769513

> <JCHEM_POLAR_SURFACE_AREA>
107.86000000000001

> <JCHEM_REFRACTIVITY>
95.915

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2Z)-5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-3H-1,3-thiazol-2-ylidene]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- PHENYLTHIAZOLE-2-YL)-ACETAMIDE

$$$$


name: 099
definition_checksum: 497289ea65c843a76da07ae0be5a8861
format: sdf
definition:
099
  Mrv0541 02241213012D          

 30 32  0  0  0  0            999 V2000
    2.8281   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2589   -2.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    2.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -1.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    0.0251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6566   -2.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8720   -2.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205    2.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    1.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2150   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.0219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9455   -0.6894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7670   -1.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1205   -0.6894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5920   -1.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8250    0.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8433    0.3910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.2096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 23  1  0  0  0  0
  8 17  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 27  2  0  0  0  0
 10 15  1  6  0  0  0
 10 28  1  6  0  0  0
 11 12  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  6  0  0  0
 19 29  1  1  0  0  0
 20 22  1  6  0  0  0
 20 30  1  1  0  0  0
 21 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06837

> <SMILES>
[H][C@](CC(=O)NO)(CC1=CC(O)=CC=C1)C(=O)N[C@@]1([H])C2=C(C[C@@]1([H])O)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N2O5/c23-15-6-3-4-12(9-15)8-14(11-18(25)22-27)20(26)21-19-16-7-2-1-5-13(16)10-17(19)24/h1-7,9,14,17,19,23-24,27H,8,10-11H2,(H,21,26)(H,22,25)/t14-,17-,19+/m1/s1

> <INCHI_KEY>
InChIKey=VXDKQRWTOJFQKH-BJZITVGISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08422429012822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
370.152871824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H22N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
1.2197134896666668

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MASS>
370.3991

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.568251742411741

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.794543194282907

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9917603254537882

> <JCHEM_POLAR_SURFACE_AREA>
118.88999999999999

> <JCHEM_REFRACTIVITY>
98.64899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-N'-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(3-hydroxyphenyl)methyl]butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-N~4~-hydroxy-2-(3-hydroxybenzyl)-N~1~-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]butanediamide

$$$$


name: 0A9
definition_checksum: 9038b9a498ee461cf40c1265d20a4d30
format: sdf
definition:
0A9
  Mrv0541 02241213012D          

 14 14  0  0  0  0            999 V2000
   -0.6019    0.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -0.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3164   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1125   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560   -0.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2560    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3164   -1.3702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7453   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0309   -0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1076    0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  6  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 13 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06838

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=VSDUZFOSJDMAFZ-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.375948772136226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
179.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S)-2-amino-3-phenylpropanoate

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.223509109

> <ALOGPS_LOGS>
-1.76

> <JCHEM_MASS>
179.2157

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.966294450547218

> <JCHEM_POLAR_SURFACE_AREA>
52.32000000000001

> <JCHEM_REFRACTIVITY>
49.885400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S)-2-amino-3-phenylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl L-phenylalaninate

$$$$


name: 0AG
definition_checksum: ed53ee47a966c872fb0f551c690d5eb9
format: sdf
definition:
0AG
  Mrv0541 02241213012D          

 15 14  0  0  0  0            999 V2000
   -3.2731    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5586    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8441    0.7556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1297   -0.4819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    0.7556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2993    0.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2993   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0137    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4427    0.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7282   -0.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152   -0.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.0511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  6  0  0  0
  8  9  2  0  0  0  0
  8 14  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06839

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NO4/c1-4-14-9(13)10-7(8(11)12)5-6(2)3/h6-7H,4-5H2,1-3H3,(H,10,13)(H,11,12)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=WJYLMMNPQWEDQG-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
21.32467676158257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
203.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.4703445353333335

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MASS>
203.2356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.198860225733089

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.067712441062882

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
49.986900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(ethoxycarbonyl)amino]-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(ethoxycarbonyl)-L-leucine

$$$$


name: 0AY
definition_checksum: b52736f4d7a87a34f8421a3eb9dec272
format: sdf
definition:
0AY
  Mrv0541 02241213012D          

 15 14  0  0  0  0            999 V2000
    0.3748   -1.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1047   -0.4707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6448    0.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4550   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8052    0.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3453    1.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7054   -0.3147    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -0.9384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754    0.4648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    0.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0556    1.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2775   -0.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8 12  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
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06840

> <SMILES>
[H][C@](N)(CCCCN)B(OCC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H23BN2O2/c1-3-13-10(14-4-2)9(12)7-5-6-8-11/h9H,3-8,11-12H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=FYUGRVWDCBMIQX-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.130264524667673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
202.185258456

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H23BN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl [(1R)-1,5-diaminopentyl]boronate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
1.7632000000000003

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MASS>
202.102

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.25651603711433

> <JCHEM_POLAR_SURFACE_AREA>
70.5

> <JCHEM_REFRACTIVITY>
54.12930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl (1R)-1,5-diaminopentylboronate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
diethyl [(1R)-1,5-diaminopentyl]boronate

$$$$


name: 0G6
definition_checksum: c6f77831caa75c95cd75a69d03db923b
format: sdf
definition:
0G6
  Mrv0541 02241213012D          

 34 35  0  0  0  0            999 V2000
   -2.7331   -1.1420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345   -0.4197    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5097   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1110    0.3185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5856    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842   -0.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0118    0.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8090   -0.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2353    0.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0834   -1.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614   -1.1805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2786   -0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    0.2227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7807   -2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4044   -1.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888   -0.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6289   -0.0891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3588    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    1.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390   -0.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7892    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293    0.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1395    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6795    1.3141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095   -0.0891    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5487    0.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2786    1.6259    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -0.9197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -0.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0555    0.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  6  0  0  0
 13 16  1  0  0  0  0
 13 33  1  1  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  1  0  0  0
 21 22  2  0  0  0  0
 21 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 31 30  1  0  0  0  0
M  CHG  1  29   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06841

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)N[C@@]([H])(CCCNC(N)=[NH2+])C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C21H31ClN6O3/c22-13-18(29)16(8-4-10-26-21(24)25)27-19(30)17-9-5-11-28(17)20(31)15(23)12-14-6-2-1-3-7-14/h1-3,6-7,15-17H,4-5,8-13,23H2,(H,27,30)(H4,24,25,26)/p+1/t15-,16+,17+/m1/s1

> <INCHI_KEY>
InChIKey=KWPACVJPAFGBEQ-IKGGRYGDSA-O

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.672277002473216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
451.222441627

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C21H32ClN6O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[amino({[(4S)-4-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-6-chloro-5-oxohexyl]amino})methylidene]azanium

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.09463054614079616

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MASS>
451.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.767070392736851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467067956586515

> <JCHEM_PKA_STRONGEST_BASIC>
11.805963469694857

> <JCHEM_POLAR_SURFACE_AREA>
156.14000000000001

> <JCHEM_REFRACTIVITY>
129.9303

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[amino({[(4S)-4-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-6-chloro-5-oxohexyl]amino})methylidene]azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-phenylalanyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-prolinamide

$$$$


name: 0MO
definition_checksum: c91dd3dff4cf912f1538948a133c02bd
format: sdf
definition:
0MO
  Mrv0541 02241213012D          

 21 22  0  0  0  0            999 V2000
    3.7234   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -2.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655   -0.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6598   -1.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    1.5684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -2.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1511    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8655    2.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    1.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9923   -0.9066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3249   -1.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048   -2.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634   -0.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5126   -0.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
 10 20  1  0  0  0  0
 11 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12  6  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  6  0  0  0
 17  5  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  1  0  0  0
 18  2  1  0  0  0  0
 19  8  2  0  0  0  0
 20 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06842

> <SMILES>
[H][C@@]1(CC2=CC(OCCCC)=C(OC)C=C2)CNC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22N2O3/c1-3-4-7-20-14-9-11(5-6-13(14)19-2)8-12-10-16-15(18)17-12/h5-6,9,12H,3-4,7-8,10H2,1-2H3,(H2,16,17,18)/t12-/m1/s1

> <INCHI_KEY>
InChIKey=PDMUULPVBYQBBK-GFCCVEGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.902172162997097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
278.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.9934512020000006

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
278.3468

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.34652593263688

> <JCHEM_PKA_STRONGEST_BASIC>
-2.24697340187212

> <JCHEM_POLAR_SURFACE_AREA>
59.589999999999996

> <JCHEM_REFRACTIVITY>
76.80480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(3-butoxy-4-methoxyphenyl)methyl]imidazolidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06842

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R)-4-(3-butoxy-4-methoxybenzyl)imidazolidin-2-one

$$$$


name: 103
definition_checksum: a6bad348440c45691c4f2e82829f0291
format: sdf
definition:
103
  Mrv0541 02241213012D          

 24 26  0  0  0  0            999 V2000
   -0.4436   -2.5011    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9956   -3.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1695   -3.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0567   -1.9491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -1.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9311   -0.8485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9311   -0.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465   -1.1034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1084   -1.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -0.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1465    0.2315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1084    1.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    1.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1084    2.3510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    2.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    3.3335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    2.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.8585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514   -0.5834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.5163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594    0.6444    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  4  1  0  0  0  0
  1  9  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  6  0  0  0
  7 11  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 23  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 24  1  6  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06843

> <SMILES>
[H][C@]1(C)O[C@]([H])(C[C@]1([H])OP(O)(O)=O)N1C=NC2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O5P/c1-5-6(20-21(16,17)18)2-7(19-5)15-4-14-8-9(11)12-3-13-10(8)15/h3-7H,2H2,1H3,(H2,11,12,13)(H2,16,17,18)/t5-,6+,7-/m1/s1

> <INCHI_KEY>
InChIKey=NFGZMOICZSFFLB-DSYKOEDSSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
28.019968181564202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
315.073255095

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14N5O5P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-2-methyloxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-2.8418636908933976

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MASS>
315.2224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.228063171420254

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1644501208121234

> <JCHEM_PKA_STRONGEST_BASIC>
4.974093922462639

> <JCHEM_POLAR_SURFACE_AREA>
145.61

> <JCHEM_REFRACTIVITY>
71.0141

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-methyloxolan-3-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06843

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2',5'-DIDEOXY-ADENOSINE 3'-MONOPHOSPHATE

$$$$


name: 107
definition_checksum: 9c5b6475c3d94a6650241f20bfc5d56d
format: sdf
definition:
107
  Mrv0541 02241213012D          

 31 35  0  0  0  0            999 V2000
   -3.2268    2.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4261    3.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6191    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    4.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0309    3.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    3.2732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9241    2.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.1172    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2066    2.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871    1.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    1.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3252   -0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725   -1.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2440   -0.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1164   -2.1726    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9233   -2.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -2.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552   -2.9796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375   -2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4090   -3.7444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7959   -4.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0113   -4.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -3.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -2.6825    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 13  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  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
  7 11  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
 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  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
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06844

> <SMILES>
O=C1N=C2C=CC3=C(SC=N3)C2=C1CNC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-10,12,23H,11H2,(H,22,26)

> <INCHI_KEY>
InChIKey=MBXKBJLIESPLIK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.38150579920793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
449.061630751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H15N5O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[({7-oxo-7H-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
1.8520547289999993

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MASS>
449.506

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.3600461932702

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.227893479877061

> <JCHEM_PKA_STRONGEST_BASIC>
2.546200119790216

> <JCHEM_POLAR_SURFACE_AREA>
113.41000000000001

> <JCHEM_REFRACTIVITY>
119.40419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({7-oxo-[1,3]thiazolo[5,4-e]indol-8-yl}methyl)amino]-N-(pyridin-2-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(7-OXO-7H-THIAZOLO[5,4-E]INDOL-8-YLMETHYL)-AMINO]-N-PYRIDIN-2-YL-BENZENESULFONAMIDE

$$$$


name: 10U
definition_checksum: ff6f8c87a530e0aae0d1c7c48e203910
format: sdf
definition:
10U
  Mrv0541 02241213012D          

 28 30  0  0  0  0            999 V2000
    0.0243    0.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4220    0.6936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6431    1.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3105    0.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2543   -0.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0812   -1.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4037   -1.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0681   -2.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -2.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -3.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6030   -4.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9385   -4.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -5.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7590   -4.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2175   -4.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -3.3036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748   -0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    2.3076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366    3.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    3.4501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6041    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7971    4.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3846    3.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4957   -0.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  2  0  0  0  0
  4 22  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  1  0  0  0  0
  8  9  1  6  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  2  0  0  0  0
 19 15  2  0  0  0  0
 20 19  1  0  0  0  0
 21  9  2  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06845

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C20H29N5O2/c21-19(22)15-9-7-14(8-10-15)12-24-20(27)17-6-3-11-25(17)18(26)13-23-16-4-1-2-5-16/h7-10,16-17,23H,1-6,11-13H2,(H3,21,22)(H,24,27)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=WXYKSWZWRHMJTE-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.82223313874601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
371.232125197

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
0.4376283273333327

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
371.4766

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.309190909635305

> <JCHEM_PKA_STRONGEST_BASIC>
11.485190080812597

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
115.1817

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclopentylamino)acetyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclopentylamino)ethanoyl)pyrrolidine-2-carboxamide

$$$$


name: 115
definition_checksum: 8a1541c09b4fe52d7fe31736f943481f
format: sdf
definition:
115
  Mrv0541 02241213022D          

 32 34  0  0  0  0            999 V2000
    2.1063   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -0.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563   -0.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3438   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5188   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993   -0.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667    0.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115   -1.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577   -2.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2446   -2.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -2.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1531   -2.8668    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.1618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7882    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0738    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.5743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6448    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    0.5743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2159    0.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1383    1.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    1.5593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650    0.8663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.0096    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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  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  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 22 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  1  0  0  0
 24 32  1  1  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06846

> <SMILES>
[H][C@@](O)(CCC1=C(C2=C(C=CC=C2)N1C(C)C)C1=CC=C(F)C=C1)C[C@@]([H])(O)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-10,15,18-19,27-28H,11-14H2,1-2H3,(H,29,30)/t18-,19-/m1/s1

> <INCHI_KEY>
InChIKey=MVPCJBDHTUCOBT-RTBURBONSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66372791849896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
413.200236594

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H28FNO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5R)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyheptanoic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
3.793355830333333

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
413.4818

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.883349657629715

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.615837409158108

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7272688783427874

> <JCHEM_POLAR_SURFACE_AREA>
82.69000000000001

> <JCHEM_REFRACTIVITY>
114.04669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5R)-7-[3-(4-fluorophenyl)-1-isopropylindol-2-yl]-3,5-dihydroxyheptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5-DIHYDROXY-HEPTANOIC ACID

$$$$


name: 11F
definition_checksum: 4d9a29d3886a258841b87fde3217b0c3
format: sdf
definition:
11F
  Mrv0541 02241213022D          

 28 30  0  0  0  0            999 V2000
    2.2299   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444   -3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -3.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8010   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -0.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865   -2.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -0.6141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0569   -1.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0569    3.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    3.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425    4.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    3.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    2.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0865    1.8609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3425   -1.1981    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
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 12  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 28  1  1  0  0  0
 17 15  1  0  0  0  0
 18 17  3  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 19  2  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06847

> <SMILES>
[H][C@@](C)(C#CC1=C(N)N=C(N)N=C1C)C1=CC(OC)=C(C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=YYCPXVRHQUEVAW-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49362416260725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.179361346

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H22N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(3S)-3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.138708483333334

> <ALOGPS_LOGS>
-4.97

> <JCHEM_MASS>
358.4363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.613418345970974

> <JCHEM_PKA_STRONGEST_BASIC>
7.287590664392153

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
108.4912

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(3S)-3-(3-methoxy-4-phenylphenyl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06847

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

$$$$


name: 11M
definition_checksum: 5199b970e7a7b1a1b70de4a06866ee93
format: sdf
definition:
11M
  Mrv0541 02241213022D          

 29 33  0  0  0  0            999 V2000
   -3.2179    1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    2.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    2.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    0.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -2.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -2.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769    1.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9125    1.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7330    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9045    0.2287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -0.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370    0.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0249    0.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3960    0.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263    3.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112    3.9641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0989   -0.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140   -1.5984    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -2.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980   -0.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -3.0505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0370   -3.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3 12  2  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  2  0  0  0  0
  8 22  1  0  0  0  0
  9 24  2  0  0  0  0
  9 25  1  0  0  0  0
  9 28  1  0  0  0  0
 10 24  1  0  0  0  0
 10 26  2  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06848

> <SMILES>
CSC1=C2C=CC=CC2=C(S1)C(=O)N1CCC2(COC3=C2C=C(CN)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N2O2S2/c1-28-22-17-5-3-2-4-16(17)20(29-22)21(26)25-10-8-23(9-11-25)14-27-19-7-6-15(13-24)12-18(19)23/h2-7,12H,8-11,13-14,24H2,1H3

> <INCHI_KEY>
InChIKey=VCUDZTCDUDDJGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52004128650354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
424.127919402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24N2O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.744948884333334

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
424.579

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.468494248067401

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
119.89939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}-2H-spiro[1-benzofuran-3,4'-piperidine]-5-ylmethanamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1'-{[3-(methylsulfanyl)-2-benzothiophen-1-yl]carbonyl}spiro[1-benzofuran-3,4'-piperidin]-5-yl)methanamine

$$$$


name: 11N
definition_checksum: c98c59b316e690f7230adacc317bef0a
format: sdf
definition:
11N
  Mrv0541 02241213022D          

 26 29  0  0  0  0            999 V2000
   -1.2543    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0677    0.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5938    1.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2000    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521    2.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5310    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4624    0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550   -0.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    0.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1249   -0.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   -3.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7873   -2.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3065    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4931    1.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0513    2.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    1.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934    0.7785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2343    0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8289   -0.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    0.7191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8559   -0.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0906   -1.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -2.9605    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
  2  8  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 10 24  1  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 25  2  0  0  0  0
 12 26  1  0  0  0  0
 13 24  1  0  0  0  0
 13 26  2  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
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06849

> <SMILES>
NCC1=CC2=C(OCC22CCN(CC2)C(=O)\C=C\C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2/b9-7+

> <INCHI_KEY>
InChIKey=RQWYWHUKHYFIPB-VQHVLOKHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29484457360488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
348.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one

> <ALOGPS_LOGP>
2.91

> <JCHEM_LOGP>
2.5536351806666664

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MASS>
348.4382

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.468494260820849

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
104.3862

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-1-[5-(aminomethyl)-2H-spiro[1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06849

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[1'-(3-phenylacryloyl)spiro[1-benzofuran-3,4'-piperidin]-5-yl]methanamine

$$$$


name: 11U
definition_checksum: 605eb3a93ce398bbae47a9b499c3c6c6
format: sdf
definition:
11U
  Mrv0541 02241213022D          

 29 31  0  0  0  0            999 V2000
    0.4371   -0.7839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2217   -0.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    0.2781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6429   -1.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978   -0.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2304   -0.2989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2304    0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    0.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9448    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    1.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    2.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    4.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5172    3.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3738    3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6593    3.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    0.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -0.8260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2325   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0171   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4587   -2.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6741   -2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -0.0338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 29  1  6  0  0  0
  9 10  1  0  0  0  0
  9 21  2  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 20  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 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06850

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N5O2/c22-20(23)16-10-8-15(9-11-16)13-25-21(28)18-7-4-12-26(18)19(27)14-24-17-5-2-1-3-6-17/h8-11,17-18,24H,1-7,12-14H2,(H3,22,23)(H,25,28)/t18-/m0/s1

> <INCHI_KEY>
InChIKey=RYKFVFFOIYLADT-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.070756082814356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
385.247775261

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H31N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.882196992333333

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
385.5031

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.264028421909721

> <JCHEM_PKA_STRONGEST_BASIC>
11.485410890803147

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
119.7827

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclohexylamino)acetyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06850

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(4-carbamimidoylbenzyl)-1-(2-(cyclohexylamino)ethanoyl)pyrrolidine-2-carboxamide

$$$$


name: 11X
definition_checksum: 30e984535a82cd38a070c7c604b90ab9
format: sdf
definition:
11X
  Mrv0541 02241213022D          

 14 15  0  0  0  0            999 V2000
   -1.5900    2.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -0.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9823   -1.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2678   -1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5900    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    1.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    0.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611   -0.3136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06851

> <SMILES>
C(NC1=CC=CC=C1)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2/c1-2-6-12(7-3-1)14-10-11-5-4-8-13-9-11/h1-9,14H,10H2

> <INCHI_KEY>
InChIKey=BJXLHKJBRORJJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.728348065290593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
184.100048394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(pyridin-3-ylmethyl)aniline

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.9528246336666668

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
184.2371

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.8627056604670535

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
58.70750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(pyridin-3-ylmethyl)aniline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06851

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(pyridin-3-ylmethyl)aniline

$$$$


name: 12C
definition_checksum: 42fab98f725da1ecc27a451c62a8e2d4
format: sdf
definition:
12C
  Mrv0541 02241213022D          

 32 37  0  0  0  0            999 V2000
   -1.1781   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -1.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -2.4938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -1.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6071   -0.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8926    0.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    2.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637    0.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4637   -0.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -0.4313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508   -1.2563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0045    0.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    2.0392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3815    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    2.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4410   -1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2967   -1.9817    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.5389   -2.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220   -1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483   -1.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9710   -1.6269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2477   -0.9522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6687   -2.1266    0.0000 H   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
  1 13  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  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 24  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  6  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  1  0  0  0  0
 18 23  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
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06852

> <SMILES>
[H][C@@]12CC[N@@](CC1)C[C@@]2([H])NC1=C(C2=NC3=CC=CC=C3N2)C(=O)NC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN5O/c24-14-5-6-16-15(11-14)21(25-19-12-29-9-7-13(19)8-10-29)20(23(30)28-16)22-26-17-3-1-2-4-18(17)27-22/h1-6,11,13,19H,7-10,12H2,(H,26,27)(H2,25,28,30)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=MOVBBVMDHIRCTG-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.1859788840993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
419.151288058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22ClN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(1S,3S)-1-azabicyclo[2.2.2]octan-3-yl]amino}-3-(1H-1,3-benzodiazol-2-yl)-6-chloro-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
2.5454701355072515

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
419.907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.749413137433347

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.951677707695816

> <JCHEM_PKA_STRONGEST_BASIC>
7.883020737652732

> <JCHEM_POLAR_SURFACE_AREA>
73.05

> <JCHEM_REFRACTIVITY>
119.21849999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,3S)-1-azabicyclo[2.2.2]octan-3-ylamino]-3-(1H-1,3-benzodiazol-2-yl)-6-chloro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06852

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H-BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE

$$$$


name: 12U
definition_checksum: 24eb346a27a1153bb5306b986c568d25
format: sdf
definition:
12U
  Mrv0541 02241213022D          

 30 32  0  0  0  0            999 V2000
   -0.5114    0.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    0.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    2.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7754    3.7582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609    1.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    1.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.7793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8705   -1.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6155   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -2.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -1.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2490   -1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -1.5613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4206   -0.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2052    0.0526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8183   -0.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5869   -1.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618   -1.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8853   -2.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4374   -1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3022   -0.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817   -0.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7233   -0.5142    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
 14  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  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 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  1  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 21  1  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 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06853

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H33N5O2/c23-21(24)17-11-9-16(10-12-17)14-26-22(29)19-8-5-13-27(19)20(28)15-25-18-6-3-1-2-4-7-18/h9-12,18-19,25H,1-8,13-15H2,(H3,23,24)(H,26,29)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=BYTJPDBCLWUEBU-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.494481767818456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
399.263425325

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H33N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.3267656573333335

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
399.5297

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.22210752642416

> <JCHEM_PKA_STRONGEST_BASIC>
11.485700195695905

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
124.38369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cycloheptylamino)acetyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06853

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cycloheptylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$


name: 130
definition_checksum: 72eac285c6889d2d5ba2ff5cd46ff232
format: sdf
definition:
130
  Mrv0541 02241213022D          

 25 28  0  0  0  0            999 V2000
    2.8455   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1311    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2745   -0.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    0.9428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -1.3747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6320   -0.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1470   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905   -1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155   -1.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0905    0.0072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    0.7217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1530    2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3280    2.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9155    1.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 12  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 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
 17 20  1  0  0  0  0
 18 19  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06854

> <SMILES>
NC(=N)C1=CC2=C(NC(=N2)C2=CC=CC(C3=CC=CC=C3)=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N4O/c21-19(22)13-9-10-16-17(11-13)24-20(23-16)15-8-4-7-14(18(15)25)12-5-2-1-3-6-12/h1-11,25H,(H3,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=LMGQGPVCSYOMNS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.63815532033937

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
328.132411154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H16N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.1613395969706803

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
328.3672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.655289973709154

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.847326526314315

> <JCHEM_PKA_STRONGEST_BASIC>
10.609275545896491

> <JCHEM_POLAR_SURFACE_AREA>
98.78

> <JCHEM_REFRACTIVITY>
118.8597

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxy-3-phenylphenyl)-1H-1,3-benzodiazole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06854

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

$$$$


name: 133
definition_checksum: 06c9ef17be4ae594cd0024b03f6722df
format: sdf
definition:
133
  Mrv0541 02241213022D          

 25 27  0  0  0  0            999 V2000
    3.3654   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799   -1.5963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510   -1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -1.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9365   -0.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -0.3588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0799    0.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -1.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1519   -0.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -1.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5706   -0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581    0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    0.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0456    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8706    1.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6331    2.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 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
 18 21  1  0  0  0  0
 19 20  1  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 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06855

> <SMILES>
CC(C)COC1=C(O)C(=CC=C1)C1=NC2=CC(C(N)=N)=C(F)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H19FN4O2/c1-9(2)8-25-15-5-3-4-10(16(15)24)18-22-13-6-11(17(20)21)12(19)7-14(13)23-18/h3-7,9,24H,8H2,1-2H3,(H3,20,21)(H,22,23)

> <INCHI_KEY>
InChIKey=NSUDDASMRZSVON-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.48854908609002

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
342.149204077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
2.8004363391185847

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
342.3675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.167519031085723

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.292438593383922

> <JCHEM_PKA_STRONGEST_BASIC>
8.586049208577336

> <JCHEM_POLAR_SURFACE_AREA>
108.01

> <JCHEM_REFRACTIVITY>
114.1473

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-2-[2-hydroxy-3-(2-methylpropoxy)phenyl]-1H-1,3-benzodiazole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06855

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

$$$$


name: 134
definition_checksum: f0de09b6ed3c2704bb9bdcd8cc3a5f7a
format: sdf
definition:
134
  Mrv0541 02241213022D          

 30 33  0  0  0  0            999 V2000
    3.5357   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -2.0233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -2.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -1.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1068   -0.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502   -0.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9647   -0.7858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2502    0.4517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -1.8657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3221   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -1.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378   -1.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6378    1.6596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2253    2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    2.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4003    0.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    0.9451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4628    1.6596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9297    2.1653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092    0.9451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
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  6  7  2  0  0  0  0
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 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
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 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 27 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  1  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06856

> <SMILES>
[H][C@]1(C)CCCC[C@]1([H])OC1=C(O)C(=CC=C1)C1=CC2=CC(C(N)=N)=C(F)C=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1

> <INCHI_KEY>
InChIKey=HUYQYLFFFNSAAX-BUXKBTBVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
41.96040128064603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
381.185255232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24FN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-fluoro-2-(2-hydroxy-3-{[(1S,2S)-2-methylcyclohexyl]oxy}phenyl)-1H-indole-5-carboximidamide

> <ALOGPS_LOGP>
4.33

> <JCHEM_LOGP>
4.013683704010046

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
381.4433

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.719857839668894

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.779456073582143

> <JCHEM_PKA_STRONGEST_BASIC>
9.020123420532945

> <JCHEM_POLAR_SURFACE_AREA>
95.12

> <JCHEM_REFRACTIVITY>
117.97699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-fluoro-2-(2-hydroxy-3-{[(1S,2S)-2-methylcyclohexyl]oxy}phenyl)-1H-indole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06856

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)-PHENYL]-1H-INDOLE-5-CARBOXAMIDINE

$$$$


name: 136
definition_checksum: 4c2561dd8659ae4f1e665528006a420d
format: sdf
definition:
136
  Mrv0541 02241213022D          

 22 23  0  0  0  0            999 V2000
    0.1196    2.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340    1.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5485    2.3745    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06857

> <SMILES>
CC1=CC(I)=C(O)C(=C1)C(=O)NC1=CC(Cl)=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C15H13ClIN3O2/c1-7-4-10(13(21)12(17)5-7)15(22)20-8-2-3-9(14(18)19)11(16)6-8/h2-6,21H,1H3,(H3,18,19)(H,20,22)

> <INCHI_KEY>
InChIKey=QKGFTDAISIBIBV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.65657728621975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
428.974097802

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13ClIN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.48501843910917

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MASS>
429.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.472772678196769

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.206679142018456

> <JCHEM_PKA_STRONGEST_BASIC>
10.232796386766289

> <JCHEM_POLAR_SURFACE_AREA>
99.2

> <JCHEM_REFRACTIVITY>
108.45339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-carbamimidoyl-3-chlorophenyl)-2-hydroxy-3-iodo-5-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06857

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-CARBAMIMIDOYL-3-CHORO-PHENYL)-2-HYDROXY-3-IODO-5-METHYL-BENZAMIDE

$$$$


name: 13U
definition_checksum: 2cc98e2a91a17ed496f887ba17c97d7a
format: sdf
definition:
13U
  Mrv0541 02241213022D          

 31 33  0  0  0  0            999 V2000
   -0.3654    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    0.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0636    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    3.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    2.6040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    3.8415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070    1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3491   -0.6960    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0165   -1.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7616   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0634   -1.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3184   -1.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -0.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7161   -1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2745   -0.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    0.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6722   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3968   -1.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -1.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2743   -1.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5497   -1.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1945   -0.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4169   -0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694   -0.4309    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
 14  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  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 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  1  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 21  1  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 30  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06858

> <SMILES>
[H][C@]1(CCCN1C(=O)CNC1CCCCCCC1)C(=O)NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1

> <INCHI_KEY>
InChIKey=MMLOIDMSBRJZAE-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.17074267525287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
413.279075389

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H35N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.7713343223333327

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MASS>
413.5563

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.222107526424157

> <JCHEM_PKA_STRONGEST_BASIC>
11.485700195695916

> <JCHEM_POLAR_SURFACE_AREA>
111.31

> <JCHEM_REFRACTIVITY>
128.98469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)acetyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06858

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide

$$$$


name: 14A
definition_checksum: d4f7e591b21d75e083d649ebe3ee1834
format: sdf
definition:
14A
  Mrv0541 02241213022D          

 27 28  0  0  0  0            999 V2000
   -5.6016    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.9529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4581    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7437    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6003    0.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432    0.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287    3.0154    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2576    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721    0.9529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2576   -0.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -1.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6866   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5432   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -1.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6499   -1.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7895   -0.3615    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  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 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06859

> <SMILES>
NC(=N)NOCCCOC1=CC(Cl)=CC(=C1)C(=O)N(CC=C)C1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H27ClN4O3/c1-2-8-24(16-6-3-4-7-16)18(25)14-11-15(20)13-17(12-14)26-9-5-10-27-23-19(21)22/h2,11-13,16H,1,3-10H2,(H4,21,22,23)

> <INCHI_KEY>
InChIKey=XWIUMAPBZWNFNV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.86588940441443

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
394.177168457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H27ClN4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.8947714516666663

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
394.896

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.850790524934562

> <JCHEM_POLAR_SURFACE_AREA>
100.67

> <JCHEM_REFRACTIVITY>
127.26859999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-(carbamimidamidooxy)propoxy]-5-chloro-N-cyclopentyl-N-(prop-2-en-1-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06859

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N-CYCLOPENTYLBENZAMIDE

$$$$


name: 14C
definition_checksum: cc25fded939cf0179ebee9ba92fe8444
format: sdf
definition:
14C
  Mrv0541 02241213022D          

 19 21  0  0  0  0            999 V2000
    0.9711   -0.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    1.4870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879    0.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0754   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504   -0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8379    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0129    0.0581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280    0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829    1.5101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5280   -0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7829   -1.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  2  0  0  0  0
  1 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  9  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 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06860

> <SMILES>
CC1=C2C(=O)N(C(=O)C2=CC=C1)C1=CC=NC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9ClN2O2/c1-8-3-2-4-10-12(8)14(19)17(13(10)18)9-5-6-16-11(15)7-9/h2-7H,1H3

> <INCHI_KEY>
InChIKey=YDJMWNHJNJVVMM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.758391987937316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
272.035255249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H9ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chloropyridin-4-yl)-4-methyl-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
2.6950283683333334

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
272.686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.23862527490235907

> <JCHEM_POLAR_SURFACE_AREA>
50.27

> <JCHEM_REFRACTIVITY>
72.7395

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chloropyridin-4-yl)-4-methylisoindole-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06860

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-chloropyridin-4-yl)-4-methyl-1H-isoindole-1,3(2H)-dione

$$$$


name: 157
definition_checksum: 7e5ede09b24c807f63f18f9725fda7f6
format: sdf
definition:
157
  Mrv0541 02241213022D          

 19 19  0  0  0  0            999 V2000
    0.0494    0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907   -0.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3008   -0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8409   -1.0726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1911   -1.5404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9211   -0.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.5404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6479   -0.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3997    0.4865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9189    1.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    1.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    0.4161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5426    1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596   -0.1372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1296   -0.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8190    0.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131   -0.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    0.3159    0.0000 H   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  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8 16  2  0  0  0  0
 13  9  1  6  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  1  0  0  0
 10 17  1  6  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 15 16  1  1  0  0  0
 15 19  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06861

> <SMILES>
[H][C@](CCCCC(N)=N)(C=O)[C@@]1([H])CCC[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2O2/c13-12(14)7-2-1-4-9(8-15)10-5-3-6-11(10)16/h8-11,16H,1-7H2,(H3,13,14)/t9-,10+,11-/m0/s1

> <INCHI_KEY>
InChIKey=FCDJKFJACUMSOZ-AXFHLTTASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.703941316310924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
226.168127958

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.430713011666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
226.3153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.117682364569333

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.752310922477676

> <JCHEM_PKA_STRONGEST_BASIC>
12.874849198071498

> <JCHEM_POLAR_SURFACE_AREA>
87.17

> <JCHEM_REFRACTIVITY>
73.54729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1R,2S)-2-hydroxycyclopentyl]-7-oxoheptanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06861

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2-HYDROXY-CYCLOPENTYL)-7-OXO-HEPTANAMIDINE

$$$$


name: 159
definition_checksum: e9597cc8e6bc90fc6317ed22be009792
format: sdf
definition:
159
  Mrv0541 02241213022D          

 17 17  0  0  0  0            999 V2000
   -3.2601    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -1.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167    1.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    1.2640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1167   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4022    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122   -0.3860    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1003   -1.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7247    0.3285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0267   -0.7985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7412   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4557   -0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1701   -0.3860    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  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06862

> <SMILES>
OC(=O)C1=C(O)C=CC(=C1)S(=O)(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)

> <INCHI_KEY>
InChIKey=UCQUNSCHVXCSCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.65054619977308

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
277.007863847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
1.2123301616666669

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
277.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.890547784452263

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.436385924656844

> <JCHEM_PKA_STRONGEST_BASIC>
-6.413580450753959

> <JCHEM_POLAR_SURFACE_AREA>
103.69999999999999

> <JCHEM_REFRACTIVITY>
64.8246

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06862

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID

$$$$


name: 164
definition_checksum: efae62be482dbfd6af0125cfe5ab16c5
format: sdf
definition:
164
  Mrv0541 02241213022D          

 19 19  0  0  0  0            999 V2000
   -2.4034    0.4108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744    0.4108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9744    1.2358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2600    1.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545    0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    1.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -1.2392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4545   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1690   -0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -1.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5979   -0.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835   -2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    0.5122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495    1.1344    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5  9  1  6  0  0  0
  5 19  1  1  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  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 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06864

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O6/c12-7(4-5-9(14)15)6-2-1-3-8(13)10(6)11(16)17/h1-3,8,10,13H,4-5H2,(H,14,15)(H,16,17)/t8-,10-/m1/s1

> <INCHI_KEY>
InChIKey=QJYRAJSESKVEAE-PSASIEDQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
22.355227336877054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
240.063388116

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,6R)-2-(3-carboxypropanoyl)-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.3190482766666666

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
240.2094

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.340411281613098

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6252125068265864

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1354871525896746

> <JCHEM_POLAR_SURFACE_AREA>
111.9

> <JCHEM_REFRACTIVITY>
57.88420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
shchc

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06864

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE CARBOXYLIC ACID

$$$$


name: 166
definition_checksum: dd844c93760ab669c84079823a2770d7
format: sdf
definition:
166
  Mrv0541 02241213022D          

 31 33  0  0  0  0            999 V2000
   -1.2632   -0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8033    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6134    0.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1535    0.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9637    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5038    1.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2337   -0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7231    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8601   -1.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0870   -0.8067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2299   -1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -0.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1001   -1.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6063   -2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2254   -0.1804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5463   -0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0486   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0395    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5418    0.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2163    2.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531   -0.1830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1830    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3068   -0.2657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -1.2340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6442   -0.7348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 27  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
  5  7  2  0  0  0  0
  8 28  2  0  0  0  0
  9 28  1  0  0  0  0
 14 10  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  1  0  0  0
 11 29  1  6  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  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
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 27 28  1  6  0  0  0
 27 31  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06865

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N2O4/c23-20(24)4-2-1-3-17(22(27)28)21-18-11-14(5-6-15(18)12-19(21)26)13-7-9-16(25)10-8-13/h5-11,17,19,21,25-26H,1-4,12H2,(H3,23,24)(H,27,28)/t17-,19+,21+/m1/s1

> <INCHI_KEY>
InChIKey=ZSRRBAKATXAISL-LMNJBCLMSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.39786055459825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
382.18925733

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
1.0444483245266145

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
382.4528

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.90309334357346

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.522689613583072

> <JCHEM_PKA_STRONGEST_BASIC>
12.875129553459118

> <JCHEM_POLAR_SURFACE_AREA>
127.63000000000001

> <JCHEM_REFRACTIVITY>
117.524

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-6-(4-hydroxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06865

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

$$$$


name: 167
definition_checksum: 2331cc395e960d01c43f034801ae5a34
format: sdf
definition:
167
  Mrv0541 02241213022D          

 32 34  0  0  0  0            999 V2000
   -1.9023   -0.0358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424    0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2526    0.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    1.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6028    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429    1.5233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8728    0.1201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3622    1.5233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0120    1.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4992   -1.6280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5521   -0.5036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5908   -1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7392   -1.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0328   -1.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7676    0.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -1.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7259   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2236   -0.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0423   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655   -1.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0468   -1.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2190    1.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400    0.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    0.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8221    0.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    0.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1858   -0.9309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.4317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
 14 10  1  6  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  1  0  0  0
 11 30  1  6  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  1  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 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
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  6  0  0  0
 28 32  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06866

> <SMILES>
[H][C@](CCCCC(N)=N)(C(O)=O)[C@@]1([H])C2=C(C[C@]1([H])O)C=C(C=C2)C1=CC(OC)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N2O4/c1-29-17-6-4-5-14(12-17)15-9-10-18-16(11-15)13-20(26)22(18)19(23(27)28)7-2-3-8-21(24)25/h4-6,9-12,19-20,22,26H,2-3,7-8,13H2,1H3,(H3,24,25)(H,27,28)/t19-,20+,22-/m1/s1

> <INCHI_KEY>
InChIKey=NMOUMGFCBOWPAB-RZUBCFFCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.836167263315

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
396.204907394

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.1919763662328318

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
396.4794

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.733166774657239

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.503067320799744

> <JCHEM_PKA_STRONGEST_BASIC>
12.874599016835708

> <JCHEM_POLAR_SURFACE_AREA>
116.63000000000001

> <JCHEM_REFRACTIVITY>
122.0063

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-6-carbamimidoyl-2-[(1S,2S)-2-hydroxy-5-(3-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06866

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)-INDAN-1-YL]-HEXANOIC ACID

$$$$


name: 16P
definition_checksum: a3f5974152bbfa052898daa91561a811
format: sdf
definition:
16P
  Mrv0541 02241213022D          

 20 19  0  0  0  0            999 V2000
   -6.7880   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0735    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3589   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6444   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3589    0.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0735   -0.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7880    0.2057    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
  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06867

> <SMILES>
CCOCCOCCOCCOCCOCCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C14H30O6/c1-3-15-5-7-17-9-11-19-13-14-20-12-10-18-8-6-16-4-2/h3-14H2,1-2H3

> <INCHI_KEY>
InChIKey=IXFAFGFZFQHRLB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.86767464087327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
294.204238692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H30O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,6,9,12,15,18-hexaoxaicosane

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.603287802666665

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
294.3844

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3705586938054473

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
77.72720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,6,9,12,15,18-hexaoxaicosane

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06867

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,6,9,12,15,18-HEXAOXAICOSANE

$$$$


name: 16U
definition_checksum: 01b643717a63af0dcdf64696dca730bb
format: sdf
definition:
16U
  Mrv0541 02241213022D          

 24 25  0  0  0  0            999 V2000
   -2.0375    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520    1.8557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -4.1888    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3230    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086   -0.2068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1059    1.0307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9991    2.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    1.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    0.6952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0311   -0.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.6638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -1.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -2.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4651   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2497   -3.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213   -2.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8082   -1.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157   -0.3667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    0.3277    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  4  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06868

> <SMILES>
[H][C@]1(CCCN1C(=O)CCC(C)C)C(=O)NCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25ClN2O2/c1-13(2)8-9-17(22)21-10-4-7-16(21)18(23)20-12-14-5-3-6-15(19)11-14/h3,5-6,11,13,16H,4,7-10,12H2,1-2H3,(H,20,23)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=PQUULPKGCNPPBX-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.46528387593767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
336.160455761

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.1347443850000007

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
336.856

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.721798968090567

> <JCHEM_PKA_STRONGEST_BASIC>
-0.086195312361252

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.144

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3-chlorophenyl)methyl]-1-(4-methylpentanoyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06868

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide

$$$$


name: 177
definition_checksum: bea18e3d91317708e2abc3854119a3aa
format: sdf
definition:
177
  Mrv0541 02241213022D          

 35 37  0  0  0  0            999 V2000
   -2.0300    1.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2015    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6431    1.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9862    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4277    1.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    0.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6323    0.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8038    0.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0739    2.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2454    1.5159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1523    1.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198    0.7339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4872    1.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -0.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -0.5036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -0.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6092   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381   -1.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -1.3286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7526   -1.3286    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1053   -2.9786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -3.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2487   -2.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -2.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6776   -2.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1641    0.9377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    0.4688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10  9  1  6  0  0  0
 10 34  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  1  0  0  0
 13 35  1  6  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 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>
DB06869

> <SMILES>
[H][C@@](N)(C1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=C(OCC(=O)NCC)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H35ClN4O4/c1-2-27-21(30)15-33-20-11-10-18(25)13-17(20)14-28-23(31)19-9-6-12-29(19)24(32)22(26)16-7-4-3-5-8-16/h10-11,13,16,19,22H,2-9,12,14-15,26H2,1H3,(H,27,30)(H,28,31)/t19-,22+/m0/s1

> <INCHI_KEY>
InChIKey=BMHVHOJXEQTIEA-SIKLNZKXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.002254089678594

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
478.234683335

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H35ClN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-({5-chloro-2-[(ethylcarbamoyl)methoxy]phenyl}methyl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.7540152743333337

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
479.012

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.695790550815676

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.006283420570888

> <JCHEM_PKA_STRONGEST_BASIC>
8.190064782690339

> <JCHEM_POLAR_SURFACE_AREA>
113.76000000000002

> <JCHEM_REFRACTIVITY>
126.63179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-({5-chloro-2-[(ethylcarbamoyl)methoxy]phenyl}methyl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06869

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3-CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)-BENZYLAMIDE

$$$$


name: 17H
definition_checksum: b4707e71394798df8ecad0b5e8076b48
format: sdf
definition:
17H
  Mrv0541 02241213022D          

 25 28  0  0  0  0            999 V2000
    3.1743   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228    1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788    1.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0182    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    0.5242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4864    0.7192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8304    0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060   -0.2019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3257    0.5740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9770    1.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599    0.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4306   -0.1751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9659   -0.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029   -1.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5520   -0.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667    0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1915   -0.4940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1100    1.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858    1.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  1  0  0  0
 14 15  1  0  0  0  0
 14 25  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  6  0  0  0
 17 23  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06870

> <SMILES>
[H][C@@]12CC[C@@](O)(CC)[C@@]1(CC)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h9,11,13,18-19,23H,3-8,10,12H2,1-2H3/t18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
InChIKey=OXHNQTSIKGHVBH-ANULTFPQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53932201935516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(10S,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.5018849433333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
312.4458

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.903249710660603

> <JCHEM_PKA_STRONGEST_BASIC>
-0.14423085676789704

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
95.41789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11S,14S,15S)-14,15-diethyl-14-hydroxytetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6,16-trien-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06870

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
17-HYDROXY-18A-HOMO-19-NOR-17ALPHA-PREGNA-4,9,11-TRIEN-3-ONE

$$$$


name: 17M
definition_checksum: 0cf074f01d879c449128a10f67ecea3e
format: sdf
definition:
17M
  Mrv0541 02241213032D          

 22 25  0  0  0  0            999 V2000
   -1.0267    1.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    0.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1350    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6771    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7696   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938   -0.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -1.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -0.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7059   -1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4256   -0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865   -0.4654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0378   -0.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -0.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    0.2837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6128    1.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -1.0323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  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
  5 15  2  0  0  0  0
  6  7  2  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
  9 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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 22  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06871

> <SMILES>
[H][C@@]12CC[C@@](C)(O)[C@@]1(C)CCC1=C2C=CC2=CC(O)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1

> <INCHI_KEY>
InChIKey=FQMQOMRDADWGJJ-GBESFXJTSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.69927648931901

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
282.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11S,14R,15S)-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.016105133333333

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
282.3768

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.556344134833573

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.78535503112295

> <JCHEM_PKA_STRONGEST_BASIC>
-2.992858294157509

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.4961

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(11S,14R,15S)-14,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),2,4,6,8-pentaene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
17-METHYL-17-ALPHA-DIHYDROEQUILENIN

$$$$


name: 181
definition_checksum: 6a77c783b85a8ab55675d6967a5ed728
format: sdf
definition:
181
  Mrv0541 02241213032D          

 20 21  0  0  0  0            999 V2000
   -4.2745   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5600   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8455   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311   -0.5673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021   -0.5673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123    0.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0123   -0.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413   -0.9798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1558    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702    0.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847    0.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5847   -0.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8702   -0.9798    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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 13  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 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
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06872

> <SMILES>
OCCOCN1C=C(SC2=CC=CC=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S/c16-6-7-19-9-15-8-11(12(17)14-13(15)18)20-10-4-2-1-3-5-10/h1-5,8,16H,6-7,9H2,(H,14,17,18)

> <INCHI_KEY>
InChIKey=YWJXYUXIPSIOGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.350552501040816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
294.067427636

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.7729911553333331

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
294.326

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.119126900812514

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.467307280335396

> <JCHEM_PKA_STRONGEST_BASIC>
-2.747246561028084

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
75.68190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2-hydroxyethoxy)methyl]-5-(phenylsulfanyl)-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06872

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE-2,4(1H,3H)-DIONE

$$$$


name: 183
definition_checksum: 34a5f87b588ce5accd5079a0ecbbc7cd
format: sdf
definition:
183
  Mrv0541 02241213032D          

 28 30  0  0  0  0            999 V2000
   -6.3085   -0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5940    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1651    0.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    0.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7361    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4506    1.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217    1.2533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927    1.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0217   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3072    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5927   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1217    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362    1.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8362   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5507    0.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2651   -0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1230   -0.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -1.2217    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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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06873

> <SMILES>
OCCOCN1C=C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)

> <INCHI_KEY>
InChIKey=CSXNPJKDZKLDET-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.11431808009593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
382.152871824

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.2821334663333332

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
382.4098

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.11912887860025

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94878382656068

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7472465582463306

> <JCHEM_POLAR_SURFACE_AREA>
88.10000000000001

> <JCHEM_REFRACTIVITY>
103.14020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06873

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE

$$$$


name: 185
definition_checksum: cecdc20c328f6f3644b5a962639e966d
format: sdf
definition:
185
  Mrv0541 02241213032D          

 29 31  0  0  0  0            999 V2000
    1.5962   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    0.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0251   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962   -2.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817   -1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672   -0.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8817    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    0.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617    0.2226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472    1.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    1.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06874

> <SMILES>
CC1=CC(=CC(C)=C1OC1=C(Br)C(CO)=NC(NC2=CC=C(C=C2)C#N)=N1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H16BrN5O2/c1-12-7-15(10-24)8-13(2)19(12)29-20-18(22)17(11-28)26-21(27-20)25-16-5-3-14(9-23)4-6-16/h3-8,28H,11H2,1-2H3,(H,25,26,27)

> <INCHI_KEY>
InChIKey=LSIZSSASMKSUIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.24890498008155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
449.048737428

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16BrN5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
5.08510187

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
450.288

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.95393887350367

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.148590381943109

> <JCHEM_PKA_STRONGEST_BASIC>
1.7193389842928117

> <JCHEM_POLAR_SURFACE_AREA>
114.85000000000001

> <JCHEM_REFRACTIVITY>
113.15090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-({5-bromo-2-[(4-cyanophenyl)amino]-6-(hydroxymethyl)pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06874

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4-(AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL)METHANOL

$$$$


name: 196
definition_checksum: 32f59fd7a720150aa0dc9da3fbc48edb
format: sdf
definition:
196
  Mrv0541 02241213032D          

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 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 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
 17 21  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06875

> <SMILES>
OC1=CC=C2C=C(C=C(C#N)C2=C1)C1=CC=C(O)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H

> <INCHI_KEY>
InChIKey=NSSOSHDCWCMNDM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.231239186557595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
279.069556774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H10FNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.001615415999999

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
279.2652

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.665311836336922

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.928190042945662

> <JCHEM_PKA_STRONGEST_BASIC>
-6.219603606240779

> <JCHEM_POLAR_SURFACE_AREA>
64.25

> <JCHEM_REFRACTIVITY>
77.54420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06875

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE

$$$$


name: 199
definition_checksum: ce665e7d95eb4ae4ddd6b5dbf3dc43a0
format: sdf
definition:
199
  Mrv0541 02241213032D          

 31 35  0  0  0  0            999 V2000
   -0.5369   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1775   -2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5369   -2.7692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -2.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -2.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -1.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -0.4921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3209   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6065   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8920   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0979   -0.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500   -0.9337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4148    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8628    2.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    1.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009    1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3529    0.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1599    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -0.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    0.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1788    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  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
  8 10  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 30  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
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06876

> <SMILES>
CN1CCN(CC1)C1=CC=C(C=C1)C1=CC2=C(NC=C2NC(=O)C2=CN=CC=C2)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N6O/c1-29-9-11-30(12-10-29)20-6-4-17(5-7-20)19-13-21-22(16-27-23(21)26-15-19)28-24(31)18-3-2-8-25-14-18/h2-8,13-16H,9-12H2,1H3,(H,26,27)(H,28,31)

> <INCHI_KEY>
InChIKey=YJWJKKXGAPWLGT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.59861472655207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
412.20115942

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H24N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.698398615333333

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
412.487

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.936106514976263

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.442780332884816

> <JCHEM_PKA_STRONGEST_BASIC>
7.883304865589133

> <JCHEM_POLAR_SURFACE_AREA>
77.14999999999999

> <JCHEM_REFRACTIVITY>
123.93169999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl}pyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06876

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2,3-B]PYRIDIN-3-YL}NICOTINAMIDE

$$$$


name: 19A
definition_checksum: c5ea53d909f8408c6d16197238be0e1b
format: sdf
definition:
19A
  Mrv0541 02241213032D          

 21 23  0  0  0  0            999 V2000
    1.7595    3.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    2.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4740    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    2.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3306    2.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3776    0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6325   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7125    0.7532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4026   -1.4835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649   -1.9684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323   -1.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9828   -0.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4677    0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3117    1.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267    0.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6 10  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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  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
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06877

> <SMILES>
CN(C)C(=O)C1=CC(=CN1)C1=NNC=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)

> <INCHI_KEY>
InChIKey=OPBUUQBZKJSWTN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.2457383962034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
280.132411154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
2.2556085196666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
280.3244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.05266270853112

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.585296505487035

> <JCHEM_PKA_STRONGEST_BASIC>
1.6362429767805826

> <JCHEM_POLAR_SURFACE_AREA>
64.78

> <JCHEM_REFRACTIVITY>
83.15390000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06877

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

$$$$


name: 19U
definition_checksum: 9dd95d61b70ca3db56354c147e5d8b05
format: sdf
definition:
19U
  Mrv0541 02241213032D          

 24 25  0  0  0  0            999 V2000
    0.5754   -1.1325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3205   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9731   -1.4296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3709   -1.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    2.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7578   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -2.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -0.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5316   -0.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5045   -1.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7595   -1.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -0.6475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6225    0.5900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    1.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    3.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8065    0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    1.4150    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.8203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
 15  3  1  1  0  0  0
  3 16  1  0  0  0  0
  3 21  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 23  1  6  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  7 20  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06878

> <SMILES>
[H][C@@](N)(CC)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1

> <INCHI_KEY>
InChIKey=OTYYXGRJXJFTCD-KGLIPLIRSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.68297903199801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
323.14005467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H22ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.4252089063333337

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MASS>
323.818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.618926165416056

> <JCHEM_PKA_STRONGEST_BASIC>
8.140161623370625

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
86.1441

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-aminobutanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2R)-2-aminobutanoyl]-N-(3-chlorobenzyl)-L-prolinamide

$$$$


name: 1A2
definition_checksum: 913dc3464722c182b609f339dabecbb9
format: sdf
definition:
1A2
  Mrv0541 02241213032D          

 30 33  0  0  0  0            999 V2000
   -0.8874    1.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -0.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7730   -0.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2900    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9467   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4891    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1162    0.7416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171    0.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1756   -1.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2603    1.9305    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    0.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4855    1.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.5434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8287   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8584    0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    1.5342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8027   -1.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    0.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2312    0.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033   -0.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5745   -1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7736   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -0.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1465   -1.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -2.2308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4594    2.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
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  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  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 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06879

> <SMILES>
CCN1C2=C(F)C=CC(F)=C2C(N)=NC11CCN(CC1)C(=O)C1=CN=C(CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H22F2N6O/c1-2-29-18-16(23)6-5-15(22)17(18)19(25)27-21(29)7-9-28(10-8-21)20(30)13-3-4-14(11-24)26-12-13/h5-6,12H,2-4,7-10H2,1H3,(H2,25,27)

> <INCHI_KEY>
InChIKey=QCFIRACCCDFXIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.2254977541945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
412.182315766

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22F2N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({4'-amino-1'-ethyl-5',8'-difluoro-1'H-spiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.739703622333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
412.4358

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.626805007391538

> <JCHEM_POLAR_SURFACE_AREA>
98.07999999999998

> <JCHEM_REFRACTIVITY>
108.7911

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4'-amino-1'-ethyl-5',8'-difluorospiro[piperidine-4,2'-quinazoline]-1-yl}carbonyl)-3,4-dihydropyridine-2-carbonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06879

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4'-AMINO-1'-ETHYL-5',8'-DIFLUORO-1'H-SPIRO[PIPERIDINE-4,2'-QUINAZOLINE]-1-YLCARBONYL)PICOLINONITRILE

$$$$


name: 1AD
definition_checksum: 0cc5d37bd371d3b81fe3ccddc114eb69
format: sdf
definition:
1AD
  Mrv0541 02241213032D          

 22 23  0  0  0  0            999 V2000
    1.5466    0.3688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1341   -0.9008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0946    0.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -0.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -0.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -0.4132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8792   -0.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0770    0.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9848   -2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3470   -1.2202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9706   -0.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5581    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380   -0.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3831    0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    0.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3992   -1.4210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6399    0.1579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  1  9  1  0  0  0  0
  1 20  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  2  9  1  0  0  0  0
  2 21  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  5 11  3  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
  8 22  1  6  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06880

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H25N3O/c1-2-5-12-8-9-13(10-16)18(12)15(19)14(17)11-6-3-4-7-11/h11-14H,3-4,6-10,16-17H2,1H3/t12-,13-,14-/m0/s1

> <INCHI_KEY>
InChIKey=RIKCMKYTGBHVSX-IHRRRGAJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.602143853080634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
263.199762437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H25N3O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
1.1674657889999989

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
263.3785

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.256474075333399

> <JCHEM_POLAR_SURFACE_AREA>
72.35

> <JCHEM_REFRACTIVITY>
76.42049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06880

> <DRUG_GROUPS>
experimental

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

$$$$


name: 1AE
definition_checksum: 8f246df2b9407df560623262964842b0
format: sdf
definition:
1AE
  Mrv0541 02241213032D          

 13 12  0  0  0  0            999 V2000
    3.6284    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    1.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.6541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284    1.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    0.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3284   -0.2038    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.9183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.6163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0429    0.2087    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  6  1  0  0  0  0
  4  5  2  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06881

> <SMILES>
CCCC(=O)C(\O)=C\OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

> <INCHI_KEY>
InChIKey=HEBDCWKDNSCZMW-XQRVVYSFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
17.604155746699902

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
210.029324596

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H11O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
0.24474202933333367

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
210.1217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.402999670331255

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3647880549404947

> <JCHEM_PKA_STRONGEST_BASIC>
-4.54091135209599

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
44.8884

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1Z)-2-hydroxy-3-oxohex-1-en-1-yl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06881

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1Z)-2-HYDROXY-3-OXOHEX-1-EN-1-YL DIHYDROGEN PHOSPHATE

$$$$


name: 1AU
definition_checksum: f043618bbdc2649a811ac8af8afbe423
format: sdf
definition:
1AU
  Mrv0541 02241213032D          

 30 33  0  0  0  0            999 V2000
   -1.8729   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3019   -3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5874   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8729   -3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -3.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -2.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1585   -0.9533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705   -0.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4440    0.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2705    0.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    0.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5762    0.9742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    0.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3567    1.5172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2564    2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0849    2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    1.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6541    2.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4826    3.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5264    4.2352    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
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 15 14  1  0  0  0  0
 15 23  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 18 17  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 25  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06882

> <SMILES>
CC(C)(C)C1=NN(C(NC(=O)NC2=C3C=CC=CC3=CC=C2)=C1)C1=CC=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)

> <INCHI_KEY>
InChIKey=HJWMLCDGRWWLAQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.68171472029054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
399.205910447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H25N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-(naphthalen-1-yl)urea

> <ALOGPS_LOGP>
4.36

> <JCHEM_LOGP>
5.385222075000001

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MASS>
399.4882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.503041392964022

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.225482489140859

> <JCHEM_PKA_STRONGEST_BASIC>
4.329077607331022

> <JCHEM_POLAR_SURFACE_AREA>
84.97

> <JCHEM_REFRACTIVITY>
123.11229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-(naphthalen-1-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-naphthalen-1-ylurea

$$$$


name: 1AW
definition_checksum: b2552cce25f26e4532277f47856107d2
format: sdf
definition:
1AW
  Mrv0541 02241213032D          

 26 28  0  0  0  0            999 V2000
   -1.3134    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    3.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0278    1.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    2.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    1.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5989    0.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156    0.5107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1156   -0.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5518   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2969   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7818   -2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1144   -2.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2668   -2.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4493   -1.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5281   -1.5839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830   -0.7993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5677   -0.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -1.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7392    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238    0.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369   -0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9654   -0.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785   -1.3935    0.0000 N   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
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 19  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 18  2  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  1  0  0  0  0
 17 14  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06883

> <SMILES>
CC(C)(C)C1=NN(C(NC(=O)NC2=CC=CC=C2)=C1)C1=CC=CC(N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)

> <INCHI_KEY>
InChIKey=DHNYNLNKNQJSHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.76683611744558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
349.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-phenylurea

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.395745318333335

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
349.4295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.63091142534442

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.552685700478836

> <JCHEM_PKA_STRONGEST_BASIC>
4.298097777641602

> <JCHEM_POLAR_SURFACE_AREA>
84.97

> <JCHEM_REFRACTIVITY>
106.6621

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-phenylurea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06883

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea

$$$$


name: 1BA
definition_checksum: f83276e21e7994d937401857a56ce564
format: sdf
definition:
1BA
  Mrv0541 02241213032D          

 21 22  0  0  0  0            999 V2000
    0.9714    0.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8865    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1148    1.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -1.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010   -1.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    0.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003   -0.6565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    0.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5437    0.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582    1.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    1.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4576   -0.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  2  0  0  0  0
  2 12  1  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 21  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06884

> <SMILES>
CC(C)C1=CC=C(CNNC(=O)C2=CC=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)

> <INCHI_KEY>
InChIKey=MFDXHRPPSJRQFX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.421401685575695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
284.152477894

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N'-{[4-(propan-2-yl)phenyl]methyl}benzohydrazide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.4170034293333345

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MASS>
284.3529

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.483910506531888

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.402885181980228

> <JCHEM_PKA_STRONGEST_BASIC>
3.5142374114270525

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
94.73230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N'-[(4-isopropylphenyl)methyl]benzohydrazide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06884

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE

$$$$


name: 1BD
definition_checksum: 2ddb84ae9c26b5a22f52141db37c83cd
format: sdf
definition:
1BD
  Mrv0541 02241213032D          

 18 18  0  0  0  0            999 V2000
   -1.7607   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3318    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3827    0.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    0.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9551    0.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406   -0.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5857    1.3820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    2.2070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9357    1.3820    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  2  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
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 12  1  0  0  0  0
 15  4  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06885

> <SMILES>
OC(=O)CCO\N=C\C1=C(C=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C11H10F3NO3/c12-11(13,14)9-4-2-1-3-8(9)7-15-18-6-5-10(16)17/h1-4,7H,5-6H2,(H,16,17)/b15-7+

> <INCHI_KEY>
InChIKey=NBNFAYOWJREHBN-VIZOYTHASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.487114445590638

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
261.061277806

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H10F3NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.5617584060145298

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
261.1972

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8678452883373007

> <JCHEM_PKA_STRONGEST_BASIC>
2.0677563801643872

> <JCHEM_POLAR_SURFACE_AREA>
58.89

> <JCHEM_REFRACTIVITY>
57.703700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[(E)-{[2-(trifluoromethyl)phenyl]methylidene}amino]oxy}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06885

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[({(1E)-[2-(trifluoromethyl)phenyl]methylidene}amino)oxy]propanoic acid

$$$$


name: 1BH
definition_checksum: 3df9f384d6d3bc7cc11f52c1e64d37f3
format: sdf
definition:
1BH
  Mrv0541 02241213032D          

 38 40  0  0  0  0            999 V2000
   -4.0543    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    0.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5446   -0.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6723   -2.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -0.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.3289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5008   -1.8810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0543    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0543    3.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109    0.4630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    0.8755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1964    1.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -0.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2325    0.8755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188    1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862    0.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5382    1.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257    1.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9423   -0.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700   -2.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8546   -2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569   -2.9429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262   -3.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131   -4.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    0.4630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    2.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6254    1.7005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585   -1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0561   -2.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7021    1.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5324    0.1725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  1  0  0  0  0
  2 30  1  0  0  0  0
  2 34  2  0  0  0  0
  3  5  2  0  0  0  0
  7  4  1  6  0  0  0
 18  5  1  1  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  1  0  0  0
  6 22  1  0  0  0  0
  6 35  1  6  0  0  0
  7 29  1  0  0  0  0
  7 36  1  1  0  0  0
  8  9  2  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 32  2  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 37  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  6  0  0  0
 19 20  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
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06886

> <SMILES>
[H][C@](C)(O)[C@]([H])(CC1=CC=CC=C1)NC(=O)[C@]1([H])CCCN1C(=O)[C@]([H])(C)NC(=O)OCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H33N3O5/c1-18(27-26(33)34-17-21-12-7-4-8-13-21)25(32)29-15-9-14-23(29)24(31)28-22(19(2)30)16-20-10-5-3-6-11-20/h3-8,10-13,18-19,22-23,30H,9,14-17H2,1-2H3,(H,27,33)(H,28,31)/t18-,19+,22-,23-/m0/s1

> <INCHI_KEY>
InChIKey=MACLRJNEKXUAJK-YDLSIGKMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.40535389784516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
467.242021181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H33N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzyl N-[(2S)-1-[(2S)-2-{[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.536153979

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
467.5573

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.841879660428319

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.287801019702503

> <JCHEM_PKA_STRONGEST_BASIC>
-2.845797318003351

> <JCHEM_POLAR_SURFACE_AREA>
107.97

> <JCHEM_REFRACTIVITY>
127.63160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl N-[(2S)-1-[(2S)-2-{[(2S,3R)-3-hydroxy-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06886

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-BENZYLOXYCARBONYL-ALA-PRO-3-AMINO-4-PHENYL-BUTAN-2-OL

$$$$


name: 1C2
definition_checksum: 34f084c09c002584ff1091b279fb1dce
format: sdf
definition:
1C2
  Mrv0541 02241213032D          

 27 28  0  0  0  0            999 V2000
   -4.1744   -0.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4599    0.2501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474   -0.4643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    0.6626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0310   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    0.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269    0.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414    1.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558    0.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    1.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8269   -0.5749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5414   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5414   -1.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -0.5749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9703   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021   -0.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3165   -0.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.2829    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  2  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 26  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 24  1  0  0  0  0
 19 27  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  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>
DB06887

> <SMILES>
[H][C@]1(CC2=C(CN1C(=O)OC(C)(C)C)C=C(NS(O)(=O)=O)C=C2)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=PPSSYXOFPICMQD-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.91196332184987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
385.130756173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-[(tert-butoxy)carbonyl]-3-(methylcarbamoyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]sulfamic acid

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.4533099866666669

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
385.435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.1202344109346

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.369632456287234

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35687955922509

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999999

> <JCHEM_REFRACTIVITY>
94.08199999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-(tert-butoxycarbonyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06887

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H-ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER

$$$$


name: 1CD
definition_checksum: b65dc76aebc061d57154bed4fa00dee8
format: sdf
definition:
1CD
  Mrv0541 02241213032D          

 32 37  0  0  0  0            999 V2000
    5.7035    3.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2980    2.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9114    1.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    1.3776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2262    1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    2.5568    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5939   -0.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4187   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -0.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1635    0.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8491   -0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6300   -1.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3749   -0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4548   -1.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9445   -0.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9215    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -0.1461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2452    2.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0257    2.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    1.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0693    2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0126    3.2602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122    3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9568    4.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6983    3.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    0.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9394    3.1150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  1  0  0  0
  5  6  1  0  0  0  0
  6 32  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 29  2  0  0  0  0
 27 28  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06888

> <SMILES>
[H][C@]12CN(CCN3NC4=C(C=CC=C4C3=O)C3=NC4=C(NC3=O)C=CC=C4O1)[C@]([H])(C)C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N5O3/c1-12-10-13-11-26(12)8-9-27-22(29)15-5-2-4-14(18(15)25-27)19-21(28)23-16-6-3-7-17(30-13)20(16)24-19/h2-7,12-13,25H,8-11H2,1H3,(H,23,28)/t12-,13+/m1/s1

> <INCHI_KEY>
InChIKey=KBLPHMRCKHFBJB-OLZOCXBDSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.013480302476815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
403.164439563

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.1445661170160126

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
403.4338

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.2096741634051

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.25654867887188

> <JCHEM_PKA_STRONGEST_BASIC>
7.011441438654969

> <JCHEM_POLAR_SURFACE_AREA>
86.26999999999998

> <JCHEM_REFRACTIVITY>
116.31699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(13R,15S)-13-methyl-16-oxa-8,9,12,22,24-pentaazahexacyclo[15.6.2.1^{6,9}.1^{12,15}.0^{2,7}.0^{21,25}]heptacosa-1(24),2(7),3,5,17(25),18,20-heptaene-23,27-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06888

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(13R,15S)-13-METHYL-16-OXA-8,9,12,22,24-PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25]HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE

$$$$


name: 1CE
definition_checksum: cee7701afa015e2c97ea90ff1a1590ec
format: sdf
definition:
1CE
  Mrv0541 02241213032D          

 20 23  0  0  0  0            999 V2000
   -0.3980    0.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    1.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    0.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -1.6955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -0.7691    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  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 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06889

> <SMILES>
O=C1N(CC2=NN=NN2)C=NC2=C1C1=C(CCCC1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)

> <INCHI_KEY>
InChIKey=QSBQXAOOVSQABJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.492631841571566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.079329726

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12N6OS

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.5329788026666669

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MASS>
288.328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.098008552978594

> <JCHEM_PKA_STRONGEST_BASIC>
1.8251274358369998

> <JCHEM_POLAR_SURFACE_AREA>
87.13000000000001

> <JCHEM_REFRACTIVITY>
77.68230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1H-1,2,3,4-tetrazol-5-ylmethyl)-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>
DB06889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

$$$$


name: 1CM
definition_checksum: 3e4c384748520b7d96ec0bc38ef12461
format: sdf
definition:
1CM
  Mrv0541 02241213032D          

 19 20  0  0  0  0            999 V2000
    0.3902   -0.8377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242    0.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3242    1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    1.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7532   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1047    0.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    0.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4676   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.8377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337   -1.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0387   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8192   -0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.6918    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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  6  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  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
 16 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06890

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O/c1-2-14(12-6-4-3-5-7-12)15(18)17-13-8-10-16-11-9-13/h3-11,14H,2H2,1H3,(H,16,17,18)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=MODBYAQUXXEFRM-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.620821019883458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
240.126263144

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-phenyl-N-(pyridin-4-yl)butanamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
2.815178519333334

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
240.3003

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.24681679071777

> <JCHEM_PKA_STRONGEST_BASIC>
5.650633526778644

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
72.66150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-phenyl-N-(pyridin-4-yl)butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06890

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-PHENYL-N-PYRIDIN-4-YLBUTANAMIDE

$$$$


name: 1CN
definition_checksum: 1ea3b03bbcd02637c68b7130ea940917
format: sdf
definition:
1CN
  Mrv0541 02241213032D          

 22 23  0  0  0  0            999 V2000
    1.6900    1.9307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8650    1.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    1.9307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574    0.6208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1025   -0.1638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0225    0.6208    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2775   -0.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7925   -0.8313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0279   -0.7450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    0.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1142   -1.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3333   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    0.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -1.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894   -0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0045    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -0.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -1.9074    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400    0.9348    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3099   -0.4001    0.0000 N   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  4  1  0  0  0  0
  1  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  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  2  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06891

> <SMILES>
NC1=C(F)C=C(C=C1Cl)S(=O)(=O)NC1=NN=C(S1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7ClFN5O4S3/c9-4-1-3(2-5(10)6(4)11)22(18,19)15-7-13-14-8(20-7)21(12,16)17/h1-2H,11H2,(H,13,15)(H2,12,16,17)

> <INCHI_KEY>
InChIKey=HOLJYLOVIHBQHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.335000820683142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
386.933271719

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7ClFN5O4S3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-S-(4-amino-3-chloro-5-fluorobenzene)-1,3,4-thiadiazole-2,5-disulfonamide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.12830862133333343

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MASS>
387.819

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.03168735012623

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.424004157592678

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7781339601715445

> <JCHEM_POLAR_SURFACE_AREA>
158.13

> <JCHEM_REFRACTIVITY>
79.04750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-S-(4-amino-3-chloro-5-fluorobenzene)-1,3,4-thiadiazole-2,5-disulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06891

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}-1,3,4-THIADIAZOLE-2-SULFONAMIDE

$$$$


name: 1CX
definition_checksum: 95b30c6bc205657c1d3b9068d891145c
format: sdf
definition:
1CX
  Mrv0541 02241213032D          

 25 26  0  0  0  0            999 V2000
    0.7947    0.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    2.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0802   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6526   -1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091    1.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    0.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947    3.4249    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3487   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0802   -0.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    0.1249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343    0.9499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.9499    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7947   -2.3501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5091   -1.1126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236   -1.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9381   -1.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670   -1.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1400    0.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  2  0  0  0  0
  2  3  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4 10  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 20  2  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  1  0  0  0
 15 25  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06892

> <SMILES>
[H][C@@]1(F)C(F)=CC=C(C(=O)NOCCO)\C1=N\C1=C(F)C=C(I)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12F3IN2O3/c16-10-3-2-9(15(23)21-24-6-5-22)14(13(10)18)20-12-4-1-8(19)7-11(12)17/h1-4,7,13,22H,5-6H2,(H,21,23)/b20-14-/t13-/m1/s1

> <INCHI_KEY>
InChIKey=BDLJJGJCIWWATJ-OOHURIHSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90609668531156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
451.984470295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H12F3IN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.7738322106666664

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
452.1671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.757030116786403

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.132755147874892

> <JCHEM_PKA_STRONGEST_BASIC>
-2.776282387428016

> <JCHEM_POLAR_SURFACE_AREA>
70.92

> <JCHEM_REFRACTIVITY>
92.99140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S,6Z)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06892

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-4,5-difluoro-6-[(2-fluoro-4-iodophenyl)imino]-N-(2-hydroxyethoxy)cyclohexa-1,3-diene-1-carboxamide

$$$$


name: 1DB
definition_checksum: 1ea34c0a2714d29fabe81b8d9578aaf5
format: sdf
definition:
1DB
  Mrv0541 02241213032D          

 14 13  0  0  0  0            999 V2000
   -3.2026    0.5634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881    0.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -0.5636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0756    0.8654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7737   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3698    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0842   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5132   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2276    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421   -0.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6566    0.1509    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  2  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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06893

> <SMILES>
CCCCCCCCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O3S/c1-2-3-4-5-6-7-8-9-10-14(11,12)13/h2-10H2,1H3,(H,11,12,13)

> <INCHI_KEY>
InChIKey=KVGOXGQSTGQXDD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.002374676486625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.12896526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H22O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decane-1-sulfonic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
3.183126653333333

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
222.345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5855427919457954

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
58.134899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decane-1-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06893

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-DECANE-SULFONIC-ACID

$$$$


name: 1DO
definition_checksum: fb3303d4fe36c184583c22c281701b06
format: sdf
definition:
1DO
  Mrv0541 02241213032D          

 13 12  0  0  0  0            999 V2000
   -4.2713    0.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5570   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8425    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4136    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6993   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0152    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7297   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4440    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1585   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3017    0.1788    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
  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  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06894

> <SMILES>
CCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

> <INCHI_KEY>
InChIKey=LQZZUXJYWNFBMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.85968999579336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
186.198365454

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H26O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecan-1-ol

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
4.3618712660000005

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MASS>
186.3342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
58.942899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecanol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06894

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-DODECANOL

$$$$


name: 1FN
definition_checksum: 8caf3d6bb9c71ee33948b4898ff9ffcd
format: sdf
definition:
1FN
  Mrv0541 02241213032D          

 34 38  0  0  0  0            999 V2000
    1.7729    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -1.7938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -0.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    0.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    2.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0850   -4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    3.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    3.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    4.3937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    2.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7729    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0584    1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440    1.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    0.2687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705    0.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3440   -0.9688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -2.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -2.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9883    4.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -3.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -4.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -4.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994   -5.5063    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3 24  1  0  0  0  0
  3 25  2  0  0  0  0
  4 26  1  0  0  0  0
  4 27  2  0  0  0  0
  5  6  2  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  2  0  0  0  0
 12 33  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
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06896

> <SMILES>
FC1=CC=C(C=C1)N1C=CC=C(C(=O)NC2=CC=C(OC3=CC=NC4=C3C=CN4)C(F)=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H16F2N4O3/c26-15-3-6-17(7-4-15)31-13-1-2-19(25(31)33)24(32)30-16-5-8-22(20(27)14-16)34-21-10-12-29-23-18(21)9-11-28-23/h1-14H,(H,28,29)(H,30,32)

> <INCHI_KEY>
InChIKey=OBSFXHDOLBYWRJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84991225427025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
458.119046808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H16F2N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
4.31

> <JCHEM_LOGP>
3.9542840783333326

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
458.4163

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.166983157262504

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.09655845389069

> <JCHEM_PKA_STRONGEST_BASIC>
5.019017508680288

> <JCHEM_POLAR_SURFACE_AREA>
87.32

> <JCHEM_REFRACTIVITY>
122.62700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06896

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(4-fluorophenyl)-N-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]-2-oxo-1,2-dihydropyridine-3-carboxamide

$$$$


name: 1FR
definition_checksum: 12b7a0d542899c9ec4e94d933bfbceef
format: sdf
definition:
1FR
  Mrv0541 02241213032D          

 30 33  0  0  0  0            999 V2000
    2.9901    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7046   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757   -0.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.0492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4871   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3982   -0.9465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461   -1.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392   -1.3881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1432   -0.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    0.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5822    0.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2051   -1.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -1.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -2.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3831   -3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0813    2.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5662    1.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322    1.8742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8467    0.6367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    1.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9901   -0.6008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5612    0.4653    0.0000 H   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  3  1  0  0  0  0
  3 29  2  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  6  0  0  0
  6 30  1  6  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  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
 14 25  2  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 26  2  0  0  0  0
 18 19  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06897

> <SMILES>
[H][C@@](C)(NC1=CC2=C(ON=C2C2=CC(Cl)=CC(CCCO)=C2)C=N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22ClN3O2/c1-15(17-7-3-2-4-8-17)26-22-13-20-21(14-25-22)29-27-23(20)18-10-16(6-5-9-28)11-19(24)12-18/h2-4,7-8,10-15,28H,5-6,9H2,1H3,(H,25,26)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=MMGKIHLBFPJYJL-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.85066358225697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
407.14005467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22ClN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}-[1,2]oxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
4.950280935

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
407.893

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.75099584222652

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.956243361974408

> <JCHEM_PKA_STRONGEST_BASIC>
3.6692847275419527

> <JCHEM_POLAR_SURFACE_AREA>
71.18

> <JCHEM_REFRACTIVITY>
116.95039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}-[1,2]oxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06897

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[3-chloro-5-(5-{[(1S)-1-phenylethyl]amino}isoxazolo[5,4-c]pyridin-3-yl)phenyl]propan-1-ol

$$$$


name: 1HP
definition_checksum: e448f0a9ff00263f67df747f4693e183
format: sdf
definition:
1HP
  Mrv0541 02241213042D          

 18 20  0  0  0  0            999 V2000
   -0.3099    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    0.2931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0639   -0.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2939    0.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1189    0.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8090    1.6280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0244    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3099    1.7856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    0.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335   -1.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480   -0.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -1.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5480    0.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8335    0.5481    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11  1  2  0  0  0  0
 12 11  1  0  0  0  0
 12 18  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 15  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06898

> <SMILES>
CN1C(N)=NC2=C1C=C(C=N2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4O/c1-17-11-6-9(7-15-12(11)16-13(17)14)8-2-4-10(18)5-3-8/h2-7,18H,1H3,(H2,14,15,16)

> <INCHI_KEY>
InChIKey=UGJXOCBVCWTJFP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.713539128089366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
240.101111026

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl}phenol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.7894962833333325

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
240.2606

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.761768132642294

> <JCHEM_PKA_STRONGEST_BASIC>
5.459341812419169

> <JCHEM_POLAR_SURFACE_AREA>
76.96000000000001

> <JCHEM_REFRACTIVITY>
70.57190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{2-amino-1-methylimidazo[4,5-b]pyridin-6-yl}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06898

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-amino-1-methyl-1H-imidazo[4,5-b]pyridin-6-yl)phenol

$$$$


name: 1IG
definition_checksum: 10019089c5a45f63c595e2064c49caa8
format: sdf
definition:
1IG
  Mrv0541 02241213042D          

 29 31  0  0  0  0            999 V2000
   -1.9404    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    2.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    2.9654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    2.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6549    1.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    4.2029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    1.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115    0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259    0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2259   -1.5721    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5115   -1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -1.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2030   -0.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6319   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464   -0.3346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7753   -0.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8988   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1242   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9175   -1.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -1.5721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 16  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 28  2  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06899

> <SMILES>
CCC1=NC(N)=NC(N)=C1C1=CC=C2SC(C)(C)C(=O)N(CCNC(C)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O2S/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25)

> <INCHI_KEY>
InChIKey=RMEVNJZCKDVVND-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.3843691922748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
414.183794796

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-4-yl]ethyl}acetamide

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.287640104666668

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
414.524

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.20000681683883

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.242885200030912

> <JCHEM_PKA_STRONGEST_BASIC>
7.766716843844869

> <JCHEM_POLAR_SURFACE_AREA>
127.22999999999999

> <JCHEM_REFRACTIVITY>
117.6643

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl]ethyl}acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06899

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2-DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL]ETHYL}ACETAMIDE

$$$$


name: 1JZ
definition_checksum: 0ddb4db5535b7a1845492ede486faea2
format: sdf
definition:
1JZ
  Mrv0541 02241213042D          

 12 12  0  0  0  0            999 V2000
   -1.2615    1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964   -1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3108   -0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8819   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    0.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9760    1.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    1.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
 10  8  1  0  0  0  0
 11  1  1  0  0  0  0
 12  1  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06900

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)

> <INCHI_KEY>
InChIKey=JAFHTIHHRCEJDS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.525033515086747

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
165.090211989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(hydroxymethyl)phenyl]guanidine

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.17988906233333318

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
165.1924

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.101104640838344

> <JCHEM_PKA_STRONGEST_BASIC>
10.637668973557977

> <JCHEM_POLAR_SURFACE_AREA>
82.13

> <JCHEM_REFRACTIVITY>
59.0077

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[4-(hydroxymethyl)phenyl]guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06900

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-(hydroxymethyl)phenyl]guanidine

$$$$


name: 1NB
definition_checksum: fb06d4d656db090e7b55df12031d8a97
format: sdf
definition:
1NB
  Mrv0541 02241213042D          

 15 15  0  0  0  0            999 V2000
    0.4611    0.4681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4611   -0.3569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1285   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2534    1.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    0.4681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910   -0.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8736   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064   -0.8418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2534    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    2.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    0.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.1762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9814   -0.0918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -0.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  9  1  0  0  0  0
  1 12  1  6  0  0  0
  1 13  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  6  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  2  0  0  0  0
  8  6  1  6  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06901

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O2/c1-2-4-8(7-11)9-5-3-6-10(9)12/h2,7-10,12H,1,3-6H2/t8-,9+,10-/m0/s1

> <INCHI_KEY>
InChIKey=NEWBFDLFXDTFGD-AEJSXWLSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.160850316133782

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
168.115029756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H16O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.294943894

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
168.2328

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.30370478684477

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.817824586864841

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8311357540714237

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
48.3077

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(1R,2S)-2-hydroxycyclopentyl]pent-4-enal

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-HYDROXY-CYCLOPENTYL)-PENT-4-ENAL

$$$$


name: 1OH
definition_checksum: a8f869b9aec8eab772bb8e0c0e2405a8
format: sdf
definition:
1OH
  Mrv0541 02241213042D          

 16 17  0  0  0  0            999 V2000
    0.1101    3.2908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    2.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    2.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044    1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149   -0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -0.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6044   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1101   -2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246   -1.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  4  2  0  0  0  0
  8  7  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 15  2  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06902

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16O/c1-15(2,12-6-4-3-5-7-12)13-8-10-14(16)11-9-13/h3-11,16H,1-2H3

> <INCHI_KEY>
InChIKey=QBDSZLJBMIMQRS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.41588802831456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
212.120115134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-phenylpropan-2-yl)phenol

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.348540737666667

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
212.2869

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.077016455362044

> <JCHEM_PKA_STRONGEST_BASIC>
-5.460211824951711

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
77.29420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-phenylpropan-2-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06902

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1-methyl-1-phenylethyl)phenol

$$$$


name: 1PL
definition_checksum: ed3958f69031174a620ce8fa4227bf92
format: sdf
definition:
1PL
  Mrv0541 02241213042D          

 20 22  0  0  0  0            999 V2000
    0.4200   -1.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0649   -0.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8899   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4774    0.7969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1900    0.3120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4450   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2700   -0.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -0.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837   -1.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    0.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8575    0.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6025    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225    1.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074    2.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5279    2.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3718    3.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300   -0.9929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498    1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3299    1.1402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  1  0  0  0
  6  5  1  0  0  0  0
  6 12  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  6  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06903

> <SMILES>
[H][C@]1(C)CC[C@]2([H])C(=C[C@@]3([H])CC(C)(C)C[C@@]123)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O2/c1-9-4-5-12-11(13(16)17)6-10-7-14(2,3)8-15(9,10)12/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,16,17)/t9-,10-,12+,15-/m0/s1

> <INCHI_KEY>
InChIKey=DCFDRCCHOOORSB-JOXOIDLHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.709552158055118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
3.292850785333333

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
234.334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.940756821335709

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
67.41159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,8R)-2,10,10-trimethyltricyclo[6.3.0.0^{1,5}]undec-6-ene-6-carboxylic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06903

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,3aS,5aR,8aS)-1,7,7-trimethyl-1,2,3,3a,5a,6,7,8-octahydrocyclopenta[c]pentalene-4-carboxylic acid

$$$$


name: 1PN
definition_checksum: 173e91e40721ae112c992352fe8677e6
format: sdf
definition:
1PN
  Mrv0541 02241213042D          

 23 24  0  0  0  0            999 V2000
   -0.1397    0.9791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5522    0.2646    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6133   -0.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565   -1.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1653   -0.2874    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0002   -0.3485    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.4679   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -1.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.0129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8969   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114   -0.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9892   -0.2443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3637    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4385   -0.9362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2624   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117   -1.5849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6369   -0.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    0.2630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6712    0.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  1  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  5  1  6  0  0  0
  7 15  1  6  0  0  0
  7 22  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 23  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06904

> <SMILES>
[H][C@](C)(OC(C)=O)[C@@]1([H])C(=O)[N@]2C(=CS[C@@]12[H])C(=O)OCCC

> <INCHI_IDENTIFIER>
InChI=1S/C13H17NO5S/c1-4-5-18-13(17)9-6-20-12-10(11(16)14(9)12)7(2)19-8(3)15/h6-7,10,12H,4-5H2,1-3H3/t7-,10+,12+/m1/s1

> <INCHI_KEY>
InChIKey=NEPDBQXSCUYOPA-VHRDEZTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.381127569067207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
299.082743349

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17NO5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.7361668236666665

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MASS>
299.343

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.100462551504293

> <JCHEM_PKA_STRONGEST_BASIC>
-6.767272265153251

> <JCHEM_POLAR_SURFACE_AREA>
72.91

> <JCHEM_REFRACTIVITY>
73.21700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl (5S,6S)-6-[(1R)-1-(acetyloxy)ethyl]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06904

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3-CARBOXYLATEPROPANE

$$$$


name: 1ZN
definition_checksum: f9def76eb5921f56bd75c8b5535700e9
format: sdf
definition:
1ZN
  Mrv0541 02241213042D          

 28 28  0  0  0  0            999 V2000
   -1.3959    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -0.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6815   -1.2264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6815   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -3.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -3.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8249   -2.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -0.8139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7475   -1.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    0.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    1.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    2.4861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1764    2.8986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    2.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0330    2.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330    4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619    4.1361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1872   -1.5184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0330   -1.3978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    2.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    2.3147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 11  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 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 26  1  1  0  0  0
 13 14  2  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
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 18 27  1  6  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 28  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB06905

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/b11-10+,14-12+/t15-,16-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=HJVCHYDYCYBBQX-HLTLHRPFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.172839386885144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
1.4064528216177834

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
331.4492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.007927306128151

> <JCHEM_PKA_STRONGEST_BASIC>
10.009518149716884

> <JCHEM_POLAR_SURFACE_AREA>
72.55000000000001

> <JCHEM_REFRACTIVITY>
99.17460000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06905

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid

$$$$


