# compounds

name: MDX
definition_checksum: ad7e2ba99371efb9495a144a283f9513
format: sdf
definition:
MDX
  Mrv0541 02241213542D          

 14 13  0  0  0  0            999 V2000
   -4.4121    0.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976   -0.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9831    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8395   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1250    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5895   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0186   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    0.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477   -0.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.2639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08171

> <SMILES>
OC(=O)CCCCCCCCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2S/c12-11(13)9-7-5-3-1-2-4-6-8-10-14/h14H,1-10H2,(H,12,13)

> <INCHI_KEY>
InChIKey=GWOLZNVIRIHJHB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.918726796967327

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
218.134050638

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H22O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
11-sulfanylundecanoic acid

> <ALOGPS_LOGP>
4.48

> <JCHEM_LOGP>
3.8484302319999992

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
218.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.200826388716463

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9520172062848555

> <JCHEM_PKA_STRONGEST_BASIC>
-9.559569384561357

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
62.0359

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-sulfanylundecanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08171

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
11-MERCAPTOUNDECANOIC ACID

$$$$


name: MDY
definition_checksum: d70cecbf6abbaab876341284e89bf45e
format: sdf
definition:
MDY
  Mrv0541 02241213552D          

 24 25  0  0  0  0            999 V2000
    2.6456    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311    0.2779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6456   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   -2.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123   -0.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268   -0.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412   -0.9596    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2123    0.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    0.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    2.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3557    3.5779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    1.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    0.6904    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  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  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  3  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08172

> <SMILES>
COC1=CC=CC=C1C1=CC(Cl)=C(NC(=O)C(\C#N)=C(\C)O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN2O3/c1-11(22)14(10-20)18(23)21-16-8-7-12(9-15(16)19)13-5-3-4-6-17(13)24-2/h3-9,22H,1-2H3,(H,21,23)/b14-11-

> <INCHI_KEY>
InChIKey=YUDQXOMZBLEWBH-KAMYIIQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.93460538692694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
342.077120063

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15ClN2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.354633490333333

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
342.776

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.861431610111142

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.836857945845886

> <JCHEM_PKA_STRONGEST_BASIC>
-3.294915893520009

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
94.8233

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-[2-chloro-4-(2-methoxyphenyl)phenyl]-2-cyano-3-hydroxybut-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08172

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z)-N-(3-chloro-2'-methoxybiphenyl-4-yl)-2-cyano-3-hydroxybut-2-enamide

$$$$


name: ME1
definition_checksum: 95ccdb3967a633255abf3103d040b662
format: sdf
definition:
ME1
  Mrv0541 02241213552D          

 27 29  0  0  0  0            999 V2000
    5.0624    3.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8430    2.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6133    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446    4.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    4.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    5.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1024    6.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7567    3.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    3.7246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    3.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0423    4.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3278    3.3890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844    3.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301    2.5640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    4.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    5.0390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169    5.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3880    5.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735    6.2765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8829    3.1977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 27  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  2  0  0  0  0
 10 22  2  0  0  0  0
 11 12  2  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08173

> <SMILES>
ClC1=CC=C(S1)C(=O)NCCNC(=O)C1=CC=C(C=C1)N1C=CC=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H16ClN3O3S/c20-16-9-8-15(27-16)19(26)22-11-10-21-18(25)13-4-6-14(7-5-13)23-12-2-1-3-17(23)24/h1-9,12H,10-11H2,(H,21,25)(H,22,26)

> <INCHI_KEY>
InChIKey=UCKHUNHXYMAFQM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.56807162010104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
401.06008979

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H16ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-(2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.531772029333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MASS>
401.867

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817057176746566

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.591799464376965

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7742419703492222

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
105.61339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-(2-{[4-(2-oxopyridin-1-yl)phenyl]formamido}ethyl)thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08173

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-N-(2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO)ETHYL)THIOPHENE-2-CARBOXAMIDE

$$$$


name: ME5
definition_checksum: 9cebcb348273fc94f7c3df2172e61db6
format: sdf
definition:
ME5
  Mrv0541 02241213552D          

 32 35  0  0  0  0            999 V2000
    1.6267   -5.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747   -5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8421   -6.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035   -1.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -5.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9178   -4.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -3.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8378   -3.9626    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8981   -1.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337   -0.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5829   -4.7473    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0843    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391   -1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994    1.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6885   -2.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3831   -1.9603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7488    0.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542   -0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5566    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9048    0.9681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3529   -3.2952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5090   -2.4553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983   -5.0022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   -6.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -6.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5872   -6.8487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -6.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227   -7.5162    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1029   -3.4424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916   -5.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  1 25  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 12  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 23  1  1  0  0  0
  8 12  1  0  0  0  0
  8 31  1  6  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 20  2  0  0  0  0
 10 18  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 25  1  1  0  0  0
 12 32  1  6  0  0  0
 13 15  1  0  0  0  0
 13 22  2  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 21  2  0  0  0  0
 16 24  2  0  0  0  0
 16 23  1  0  0  0  0
 20 21  1  0  0  0  0
 27 29  2  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>
DB08174

> <SMILES>
[H][C@]1(CCC[C@]1([H])NC(=O)C1=CC=C(C=C1)N1C=CC=CC1=O)NC(=O)C1=CC=C(Cl)S1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20ClN3O3S/c23-19-12-11-18(30-19)22(29)25-17-5-3-4-16(17)24-21(28)14-7-9-15(10-8-14)26-13-2-1-6-20(26)27/h1-2,6-13,16-17H,3-5H2,(H,24,28)(H,25,29)/t16-,17+/m0/s1

> <INCHI_KEY>
InChIKey=QCPYHSAHOYXXQK-DLBZAZTESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
45.84735701851049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
441.091389918

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H20ClN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(1R,2S)-2-{[4-(2-oxo-1,2-dihydropyridin-1-yl)benzene]amido}cyclopentyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.5016723009999997

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
441.931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.907880007015034

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.700062560328156

> <JCHEM_PKA_STRONGEST_BASIC>
-0.07225527121761022

> <JCHEM_POLAR_SURFACE_AREA>
78.51

> <JCHEM_REFRACTIVITY>
117.09579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(1R,2S)-2-[4-(2-oxopyridin-1-yl)benzamido]cyclopentyl]thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08174

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-N-((1R,2S)-2-(4-(2-OXOPYRIDIN-1(2H)-YL)BENZAMIDO) CYCLOPENTYL)THIOPHENE-2-CARBOXAMIDE

$$$$


name: MEI
definition_checksum: 378c2c48653e15f20ed93c40b81a419a
format: sdf
definition:
MEI
  Mrv0541 02241213552D          

 20 19  0  0  0  0            999 V2000
   -3.4964   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8728   -0.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0932   -0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3633   -1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8232    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3137   -0.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6900   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7132   -0.0173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5573    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -0.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1164    0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8959   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    0.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2991    0.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9228    0.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.5228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    0.1738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  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  6  0  0  0
  9 11  1  0  0  0  0
  9 20  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  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08175

> <SMILES>
COC(C)(C)CCC[C@@](C)([H])C\C=C\C(\C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H28O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h6,9,12-13H,7-8,10-11H2,1-5H3,(H,17,18)/b9-6+,14-12+/t13-/m1/s1

> <INCHI_KEY>
InChIKey=MNYBEULOKRVZKY-ATCPXPEISA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.10682010743254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
268.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.103621233666666

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
268.3917

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.04712140499487

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140477441946666

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
80.856

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,7S)-11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08175

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E,4E)-11-METHOXY-3,7,11-TRIMETHYLDODECA-2,4-DIENOIC ACID

$$$$


name: MFG
definition_checksum: 8d44121588de00c352991b8e4ada8e04
format: sdf
definition:
MFG
  Mrv0541 02241213552D          

 13 13  0  0  0  0            999 V2000
   25.6498   80.9148    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.3643   81.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3643   82.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0788   82.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7933   82.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5077   82.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2222   82.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367   82.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6511   82.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3656   82.5648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.7933   81.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0788   80.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9367   83.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  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
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08176

> <SMILES>
FC1=CC=C(CCC(=C)C=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12FN/c1-9(8-13)2-3-10-4-6-11(12)7-5-10/h4-8,13H,1-3H2

> <INCHI_KEY>
InChIKey=CFVUPEQWSFCCFT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.93508057446831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
177.095377594

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H12FN

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.9481862819999995

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
177.2181

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.516208300026229

> <JCHEM_POLAR_SURFACE_AREA>
23.85

> <JCHEM_REFRACTIVITY>
62.7085

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-carboximidoylbut-3-en-1-yl)-4-fluorobenzene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08176

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1Z)-4-(4-FLUOROPHENYL)-2-METHYLIDENEBUTAN-1-IMINE

$$$$


name: MFM
definition_checksum: 496d237c6c7ecac548ad2baef529f7c7
format: sdf
definition:
MFM
  Mrv0541 02241213552D          

 25 27  0  0  0  0            999 V2000
   -0.9948    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9948    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    4.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    5.3870    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4341    3.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    1.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9478    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6929    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1321    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2815   -0.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -1.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255   -0.7752    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6117   -1.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3262   -2.0082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -1.9313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135   -2.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0981   -2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2696   -3.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543   -4.0551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6566   -4.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  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  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 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08177

> <SMILES>
OC(=O)CCN1C(=S)S\C(=C/C2=CC=C(O2)C2=CC=C(Cl)C=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12ClNO4S2/c18-11-3-1-10(2-4-11)13-6-5-12(23-13)9-14-16(22)19(17(24)25-14)8-7-15(20)21/h1-6,9H,7-8H2,(H,20,21)/b14-9-

> <INCHI_KEY>
InChIKey=YZLFZFALAZYTCI-ZROIWOOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.187918965143254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.989626964

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12ClNO4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.9100184756666665

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
393.864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.403833780011131

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1891692219931955

> <JCHEM_POLAR_SURFACE_AREA>
70.75

> <JCHEM_REFRACTIVITY>
102.102

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(5Z)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08177

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID

$$$$


name: MFR
definition_checksum: 826b61afa78e6b178826d4d99e17a104
format: sdf
definition:
MFR
  Mrv0541 02241213552D          

 18 20  0  0  0  0            999 V2000
    1.7858   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -0.5734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6827    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664    2.0644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3856    1.4513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    1.6229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1306    0.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -0.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9127   -1.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4277   -2.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714    0.2516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0714   -2.2234    0.0000 N   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
  2 18  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08178

> <SMILES>
COC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N5O/c1-18-9-3-5-14-11-10(9)7(6-16-11)8-2-4-15-12(13)17-8/h2-6H,1H3,(H,14,16)(H2,13,15,17)

> <INCHI_KEY>
InChIKey=GGEWEQJWGGJUHO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.070023952386244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.096359999

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.023551567

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MASS>
241.2486

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.516775020002544

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.65698883939972

> <JCHEM_PKA_STRONGEST_BASIC>
5.383162073470268

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
67.4783

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08178

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

$$$$


name: MGI
definition_checksum: 6f6d624c01e9d745c7187d491c22faab
format: sdf
definition:
MGI
  Mrv0541 02241213552D          

 22 23  0  0  0  0            999 V2000
   -1.4967    2.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    2.8025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111    1.5650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4967    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    1.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -0.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -0.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7822   -2.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467   -3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757   -0.9100    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  6  7  1  0  0  0  0
  8 12  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 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 21  2  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 18 19  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>
DB08179

> <SMILES>
COC(=O)C1=C(C)C=C(OC2=C(O)C(O)=CC(C)=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16O6/c1-8-4-12(18)15(19)13(5-8)22-10-6-9(2)14(11(17)7-10)16(20)21-3/h4-7,17-19H,1-3H3

> <INCHI_KEY>
InChIKey=BLXSEOJIXHWXQJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.837842378817175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
304.094688244

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
4.243156776666667

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
304.2946

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.510696886025482

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.787617601194542

> <JCHEM_PKA_STRONGEST_BASIC>
-4.357373167761183

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
80.34920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08179

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl 4-(2,3-dihydroxy-5-methylphenoxy)-2-hydroxy-6-methylbenzoate

$$$$


name: MGM
definition_checksum: 96f1a27144b3a4e7638586b9e2e020d9
format: sdf
definition:
MGM
  Mrv0541 02241213552D          

 29 28  0  0  0  0            999 V2000
   -4.2052    4.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    4.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    4.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908    3.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474    0.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0816   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7960   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -2.1153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5105   -2.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2250   -1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395   -2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -1.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3684   -2.1153    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.9559   -2.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -2.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7809   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973   -2.1153    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118   -1.7028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2098   -2.8298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848   -1.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08180

> <SMILES>
CN(CCO[P@@](O)(=O)OP(O)(O)=O)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C19H37NO7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13H,6-8,10,12,14-16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11+,19-13+

> <INCHI_KEY>
InChIKey=OEMBPHBKZPOPBN-NWLVNBMCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.00426764325346

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
453.204525567

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H37NO7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
2.2410899836942577

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
453.4471

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.167994230345849

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7561045453223372

> <JCHEM_PKA_STRONGEST_BASIC>
9.598216878603965

> <JCHEM_POLAR_SURFACE_AREA>
116.53

> <JCHEM_REFRACTIVITY>
119.50459999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(2-{methyl[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]amino}ethoxy)phosphoryl]oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[METHYL-(5-GERANYL-4-METHYL-PENT-3-ENYL)-AMINO]-ETHYL-DIPHOSPHATE

$$$$


name: MHB
definition_checksum: dbb99e8daef32346615430ce283eb8d2
format: sdf
definition:
MHB
  Mrv0541 02241213552D          

 19 20  0  0  0  0            999 V2000
    0.4739   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9550    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739    1.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6695    2.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4739   -0.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405   -0.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029   -0.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2405    3.1382    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 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08181

> <SMILES>
CC1=CC(=CC=C1O)\N=N\C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O3/c1-9-8-10(6-7-13(9)17)15-16-12-5-3-2-4-11(12)14(18)19/h2-8,17H,1H3,(H,18,19)/b16-15+

> <INCHI_KEY>
InChIKey=SBSCJWJICRGLIV-FOCLMDBBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.434663730792927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
256.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-(4-hydroxy-3-methylphenyl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.246578465

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
256.2567

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.779636413891069

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361650767493777

> <JCHEM_PKA_STRONGEST_BASIC>
0.3376751562599559

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
74.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-(4-hydroxy-3-methylphenyl)diazen-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08181

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((3'-METHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

$$$$


name: MHR
definition_checksum: a3626c1f1cd03ac77b304c5d0415b472
format: sdf
definition:
MHR
  Mrv0541 02241213552D          

 20 22  0  0  0  0            999 V2000
    1.8017   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8017   -2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668   -0.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824    1.5636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3697    0.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    1.1220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287    0.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4737   -0.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.1659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -1.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118   -2.5667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -2.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -2.7243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728   -1.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.2493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    1.4007    0.0000 C   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
  2 15  1  0  0  0  0
  3 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08182

> <SMILES>
CCCOC1=C2C(NC=C2C2=NC(N)=NC=C2)=NC=C1

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

> <INCHI_KEY>
InChIKey=ZHMRPXZRUZLCNL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.942805987581387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
269.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.9028819166666666

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
269.3018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.51676804528947

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.652774553732371

> <JCHEM_PKA_STRONGEST_BASIC>
5.356617758680152

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
76.75089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl}pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08182

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(4-propoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine

$$$$


name: MI1
definition_checksum: cc25224c7d02f8b6b7b61055ea11dc55
format: sdf
definition:
MI1
  Mrv0541 02241213552D          

 25 27  0  0  0  0            999 V2000
   -0.0273    0.3235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6871   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    1.1485    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4016    0.3235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5450   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2595   -0.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418    1.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.0890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -1.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -1.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409   -2.4065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7418   -2.5640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -2.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    0.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024    1.0471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  6  0  0  0
  1 24  1  1  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 25  1  1  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  8  2  0  0  0  0
  8  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  3  0  0  0  0
  5 12  1  6  0  0  0
 13 15  1  0  0  0  0
 14 13  1  0  0  0  0
 15 23  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
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08183

> <SMILES>
[H][C@@]1(C)CCN(C[C@]1([H])N(C)C1=NC=NC2=C1C=CN2)C(=O)CC#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1

> <INCHI_KEY>
InChIKey=UJLAWZDWDVHWOW-YPMHNXCESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.651635937906455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
312.169859292

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H20N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3R,4R)-4-methyl-3-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]piperidin-1-yl]-3-oxopropanenitrile

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.2447144283333336

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
312.3696

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.5934584481757

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.458618952963217

> <JCHEM_PKA_STRONGEST_BASIC>
7.130264565117921

> <JCHEM_POLAR_SURFACE_AREA>
88.91000000000001

> <JCHEM_REFRACTIVITY>
87.8

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08183

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}-3-oxopropanenitrile

$$$$


name: MI2
definition_checksum: 250d97ae7523758723963c235b52d8b1
format: sdf
definition:
MI2
  Mrv0541 02241213552D          

 19 21  0  0  0  0            999 V2000
    0.8009   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8009    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    0.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4687    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312   -0.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5312    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2937    1.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154    0.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2298   -0.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5154   -0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -0.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6588   -0.4060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9443   -1.6435    0.0000 N   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
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08184

> <SMILES>
CC1=C(C=CC=C1)C1=CC2=C(N1)C=CC(=C2)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3/c1-10-4-2-3-5-13(10)15-9-12-8-11(16(17)18)6-7-14(12)19-15/h2-9,19H,1H3,(H3,17,18)

> <INCHI_KEY>
InChIKey=YOZKTHGEOJHIDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
28.79842234958825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
249.126597495

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15N3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-methylphenyl)-1H-indole-5-carboximidamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.073124158333333

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
249.3104

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.961770557911123

> <JCHEM_PKA_STRONGEST_BASIC>
11.213618967644134

> <JCHEM_POLAR_SURFACE_AREA>
65.66

> <JCHEM_REFRACTIVITY>
88.8719

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-methylphenyl)-1H-indole-5-carboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08184

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE

$$$$


name: MIA
definition_checksum: 5f427e8a8f2081a995fa48f421197a98
format: sdf
definition:
MIA
  Mrv0541 02241213552D          

 34 36  0  0  0  0            999 V2000
   -5.7866    0.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0330    0.6100    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -0.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6974    1.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6118    0.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8582    0.4238    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1437    0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6866   -0.3832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2387   -0.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -0.4694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4537   -1.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306    0.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7236    0.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    1.1232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    0.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3184   -0.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -1.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.9212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6039   -2.1587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    0.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1763   -0.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8887    1.0069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2507   -0.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795    0.8483    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
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  6  0  0  0
  8 13  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 32  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 33  1  1  0  0  0
 13 14  1  1  0  0  0
 13 34  1  6  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08185

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=C(SC)N=C3NCCC(C)C)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N5O7PS/c1-8(2)4-5-17-13-10-14(20-16(19-13)30-3)21(7-18-10)15-12(23)11(22)9(28-15)6-27-29(24,25)26/h7-9,11-12,15,22-23H,4-6H2,1-3H3,(H,17,19,20)(H2,24,25,26)/t9-,11-,12-,15-/m1/s1

> <INCHI_KEY>
InChIKey=LCHGAOHLDYRACA-SDBHATRESA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
45.75406018766058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
463.129055413

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H26N5O7PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)-9H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
-1.1861156858094726

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
463.446

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.267348570177977

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2292607101207778

> <JCHEM_PKA_STRONGEST_BASIC>
3.9865235576233173

> <JCHEM_POLAR_SURFACE_AREA>
172.08000000000004

> <JCHEM_REFRACTIVITY>
110.68899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4R,5R)-3,4-dihydroxy-5-{6-[(3-methylbutyl)amino]-2-(methylsulfanyl)purin-9-yl}oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08185

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-METHYLTHIO-N6-ISOPENTENYL-ADENOSINE-5'-MONOPHOSPHATE

$$$$


name: MIB
definition_checksum: d658e81cf0e680b050bc9b7045b373ec
format: sdf
definition:
MIB
  Mrv0541 02241213552D          

 15 16  0  0  0  0            999 V2000
   -2.3368   -1.8209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5298   -1.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9778   -2.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748   -0.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    0.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129    1.4263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679    2.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5717    1.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862   -0.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2862    1.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0006    1.1714    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  2  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 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08186

> <SMILES>
CN1C=C(\C=C\C(C)=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO/c1-10(15)7-8-11-9-14(2)13-6-4-3-5-12(11)13/h3-9H,1-2H3/b8-7+

> <INCHI_KEY>
InChIKey=HCYQBFAGILCNRB-BQYQJAHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
22.8582575156697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
199.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3E)-4-(1-methyl-1H-indol-3-yl)but-3-en-2-one

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.788149841333333

> <ALOGPS_LOGS>
-3.15

> <JCHEM_MASS>
199.2484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.66602341076992

> <JCHEM_PKA_STRONGEST_BASIC>
-5.06429565361841

> <JCHEM_POLAR_SURFACE_AREA>
22

> <JCHEM_REFRACTIVITY>
62.594200000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-4-(1-methylindol-3-yl)but-3-en-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08186

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3E)-4-(1-METHYL-1H-INDOL-3-YL)BUT-3-EN-2-ONE

$$$$


name: MIN
definition_checksum: 0afdc3f95abb75937fcae337196500c4
format: sdf
definition:
MIN
  Mrv0541 02241213552D          

 32 34  0  0  0  0            999 V2000
   -3.0122    3.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    2.9988    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5833    3.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    2.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    2.1738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5833    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    1.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543    0.9363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688    0.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833    0.9363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8688   -0.3012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5362   -0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2813   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -1.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -0.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -0.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7548    0.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5941   -1.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -0.8283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1963   -1.0832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0248   -1.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6379   -2.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -2.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0356   -2.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -3.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0795   -3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4664   -3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2977    3.5827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    2.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3891   -0.0361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -0.5121    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  7  1  0  0  0  0
  2 29  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  6  0  0  0
  5 30  1  1  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 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  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
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 32  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08187

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H34N4O2/c1-24-19(14-16-6-3-2-4-7-16)22(28)26-13-5-8-20(26)21(27)25-15-17-9-11-18(23)12-10-17/h2-4,6-7,17-20,24H,5,8-15,23H2,1H3,(H,25,27)/t17-,18+,19-,20+/m1/s1

> <INCHI_KEY>
InChIKey=MDSVGJAUFNXYRR-WCIQWLHISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87210498010363

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
386.268176352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H34N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.283758423666666

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
386.531

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.7030523524427

> <JCHEM_PKA_STRONGEST_BASIC>
10.457768392164569

> <JCHEM_POLAR_SURFACE_AREA>
87.46000000000001

> <JCHEM_REFRACTIVITY>
110.6683

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]-N-{[(1s,4s)-4-aminocyclohexyl]methyl}pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08187

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL-PHE-PRO-AMINO-CYCLOHEXYLGLYCINE

$$$$


name: MKC
definition_checksum: 27454e016f5866a3928dd6725031702e
format: sdf
definition:
MKC
  Mrv0541 02241213552D          

 22 23  0  0  0  0            999 V2000
    1.0554   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554   -2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -2.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    0.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    0.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025    0.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    1.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735    2.5293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3409    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    1.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0554    2.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7699    1.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3735   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880   -1.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8025   -0.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5170   -1.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  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
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  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
 12 13  2  0  0  0  0
 12 14  1  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
 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>
DB08188

> <SMILES>
CCOCN1C(=O)NC(=O)C(C(C)C)=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2O3/c1-4-22-11-19-14(10-13-8-6-5-7-9-13)15(12(2)3)16(20)18-17(19)21/h5-9,12H,4,10-11H2,1-3H3,(H,18,20,21)

> <INCHI_KEY>
InChIKey=MLILORUFDVLTSP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87282496006705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
302.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-benzyl-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.7738557826666668

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
302.3682

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232539986512974

> <JCHEM_PKA_STRONGEST_BASIC>
-3.858978754776905

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
85.41240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emivirine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08188

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-BENZYL-1-ETHOXYMETHYL-5-ISOPROPYL URACIL

$$$$


name: ML2
definition_checksum: 0b54e35759e848bef9322ffd3916b00e
format: sdf
definition:
ML2
  Mrv0541 02241213552D          

 18 19  0  0  0  0            999 V2000
   -0.6764   -0.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8959   -0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029    0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4677    2.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1243    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5532    0.5603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9822    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0633   -1.2247    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4058    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6607    2.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5988    1.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3439    0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8387    0.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2677   -0.6772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  4  3  1  0  0  0  0
  6  1  2  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7  6  1  0  0  0  0
  8 17  1  0  0  0  0
  9  8  1  0  0  0  0
  9 18  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  2  1  0  0  0  0
 13  4  2  0  0  0  0
 14 13  1  0  0  0  0
 14  5  1  0  0  0  0
 15 16  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08190

> <SMILES>
COC1=CC=C2NC(I)=C(CCNC(C)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15IN2O2/c1-8(17)15-6-5-10-11-7-9(18-2)3-4-12(11)16-13(10)14/h3-4,7,16H,5-6H2,1-2H3,(H,15,17)

> <INCHI_KEY>
InChIKey=FJDDSMSDZHURBJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
31.298774819103286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.017821154

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15IN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.180861813

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
358.1749

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.173489283586179

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.228739464231236

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9409743975762627

> <JCHEM_POLAR_SURFACE_AREA>
54.12

> <JCHEM_REFRACTIVITY>
77.94129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08190

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(2-iodo-5-methoxy-1H-indol-3-yl)ethyl]acetamide

$$$$


name: MMG
definition_checksum: 4fd173d988e74fda7d15423cdaff40f6
format: sdf
definition:
MMG
  Mrv0541 02241213552D          

 24 27  0  0  0  0            999 V2000
    1.9705   -0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    2.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -3.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -2.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  4 17  1  0  0  0  0
  5  3  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8  5  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10  8  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17  3  2  0  0  0  0
 17 19  1  0  0  0  0
 18  6  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08191

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=CNC2=C1C=C(C=N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=KSFDVNIKNYXUIP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.968461725459335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
314.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.6823059630057604

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MASS>
314.3374

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.23286358749111

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2497505716132515

> <JCHEM_PKA_STRONGEST_BASIC>
3.626778847505541

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
92.46879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08191

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzoic acid

$$$$


name: MN8
definition_checksum: b4c3f65c1ed2cdd30033ff941e7bdd97
format: sdf
definition:
MN8
  Mrv0541 02241213552D          

 22 24  0  0  0  0            999 V2000
   -2.4092    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8942    0.7399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7448   -0.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5888    0.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    0.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5118    1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0269    2.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.7017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0367   -0.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314   -0.5313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4314   -1.3563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8604   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -0.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -0.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -1.7688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743   -0.8233    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
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08192

> <SMILES>
[H][C@]1(CC2=C(CN1)C=CC=C2)C1=NC(C(O)=O)=C(S1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O2S/c1-9(2)14-13(16(19)20)18-15(21-14)12-7-10-5-3-4-6-11(10)8-17-12/h3-6,9,12,17H,7-8H2,1-2H3,(H,19,20)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=HCUGCUQZFBURHR-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.110191178796676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(propan-2-yl)-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.1935905558556106

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
302.391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5166034579050556

> <JCHEM_PKA_STRONGEST_BASIC>
7.184302333336765

> <JCHEM_POLAR_SURFACE_AREA>
62.22

> <JCHEM_REFRACTIVITY>
82.44500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]-1,3-thiazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08192

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-CARCOXY-5-ISOPROPYLTHIAZOLYL)BENZOPIPERIDINE

$$$$


name: MNP
definition_checksum: 7f0376b60f9962b36dc1074deaa11ae6
format: sdf
definition:
MNP
  Mrv0541 02241213552D          

 13 13  0  0  0  0            999 V2000
    1.7084    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -0.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350   -1.6551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1494   -2.0676    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.2795   -2.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494   -0.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1494    0.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4350    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4229    0.8199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7084   -0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
M  CHG  2   6   1   7  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08193

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

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

> <INCHI_KEY>
InChIKey=WUKHOVCMWXMOOA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.217330365754545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
181.037507717

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H7NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-nitrophenyl)acetic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.5509782946666664

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MASS>
181.1455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0681486191576934

> <JCHEM_PKA_STRONGEST_BASIC>
-9.696233648565245

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
44.6903

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.96e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
M-nitrophenylacetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-NITROPHENYL)ACETIC ACID

$$$$


name: MO8
definition_checksum: affd5134f7155df1f0215acfa8753628
format: sdf
definition:
MO8
  Mrv0541 02241213552D          

 12 13  0  0  0  0            999 V2000
   -1.9209   -0.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2064    0.3278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919    1.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    0.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4919   -0.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515   -0.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6515    0.3278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    0.7403    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
  6  4  1  0  0  0  0
  6 12  1  0  0  0  0
  7  2  2  0  0  0  0
  7  8  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08194

> <SMILES>
CC1=NC(N)=NC2=C1CSCC2

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3S/c1-5-6-4-12-3-2-7(6)11-8(9)10-5/h2-4H2,1H3,(H2,9,10,11)

> <INCHI_KEY>
InChIKey=ONZWAEXRMZGFAN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.28268381413268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
181.067368057

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H11N3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
0.8679284953333334

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MASS>
181.258

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.920636630402733

> <JCHEM_PKA_STRONGEST_BASIC>
4.898214202648343

> <JCHEM_POLAR_SURFACE_AREA>
51.8

> <JCHEM_REFRACTIVITY>
52.2367

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-5H,7H,8H-thiopyrano[4,3-d]pyrimidin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08194

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-methyl-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-amine

$$$$


name: MO9
definition_checksum: d7d3cda3af01b9ee5b11dd7413380777
format: sdf
definition:
MO9
  Mrv0541 02241213552D          

 32 33  0  0  0  0            999 V2000
   -2.4096    2.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    1.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    0.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4898    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7599    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2198    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3295    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -0.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0208   -0.5077    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5608    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0594    0.4278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908   -1.2872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390    0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -0.0399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2908    0.8955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111    0.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    0.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3710   -2.2227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410   -0.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1811   -2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4512   -3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9111   -3.7818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1009   -3.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8309   -2.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    2.7664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396    3.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    3.7019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5995    4.1696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    0.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1704    0.0441    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 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  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 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  6  0  0  0
  9 32  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 19  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 31  3  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08195

> <SMILES>
[H][C@@](CS(=O)(=O)CC1=C(OC(F)F)C=CC=C1)(OC(=O)N1CCOCC1)C(=O)NCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H21F2N3O7S/c19-17(20)29-14-4-2-1-3-13(14)11-31(26,27)12-15(16(24)22-6-5-21)30-18(25)23-7-9-28-10-8-23/h1-4,15,17H,6-12H2,(H,22,24)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=YKWHKILAGONYKL-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87893100487287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
461.106827141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21F2N3O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-[(cyanomethyl)carbamoyl]-2-({[2-(difluoromethoxy)phenyl]methane}sulfonyl)ethyl morpholine-4-carboxylate

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.21409844533333333

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MASS>
461.437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.463421791508598

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.954675888664429

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099520031356752

> <JCHEM_POLAR_SURFACE_AREA>
135.03

> <JCHEM_REFRACTIVITY>
101.63920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-(cyanomethylcarbamoyl)-2-{[2-(difluoromethoxy)phenyl]methanesulfonyl}ethyl morpholine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08195

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-(DIFLUOROMETHOXY)BENZYL]SULFONYL}METHYL)-2-OXOETHYL MORPHOLINE-4-CARBOXYLATE

$$$$


name: MOB
definition_checksum: 5bdc99b619d4ebd1d657028b413f16a2
format: sdf
definition:
MOB
  Mrv0541 02241213552D          

 22 23  0  0  0  0            999 V2000
    0.3451   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -3.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -2.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0838    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -1.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741    1.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3451   -0.7831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693   -0.3706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886   -2.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7741   -0.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7983    2.1044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3693    2.9294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0596    2.1044    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 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  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 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08196

> <SMILES>
COC1=CC(=CC(OC)=C1O)\N=N\C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O5/c1-21-12-7-9(8-13(22-2)14(12)18)16-17-11-6-4-3-5-10(11)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

> <INCHI_KEY>
InChIKey=OUUSCQGLQHBVJX-WUKNDPDISA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.192515942058762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
302.090271568

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.417814544333333

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
302.2821

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.303270412656353

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3579944919811293

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47584969856664083

> <JCHEM_POLAR_SURFACE_AREA>
100.71000000000001

> <JCHEM_REFRACTIVITY>
82.54050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-(4-hydroxy-3,5-dimethoxyphenyl)diazen-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08196

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((3',5'-DIMETHOXY-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

$$$$


name: MOJ
definition_checksum: 4224aa87c1eff50daf49f3cf6cb64daa
format: sdf
definition:
MOJ
  Mrv0541 02241213562D          

 28 31  0  0  0  0            999 V2000
   -2.9007   -2.1944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717    1.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4717   -2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -1.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7573   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428   -0.5444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0428    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717    1.5181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0428    1.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862    0.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6717   -0.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3862   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006   -0.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151   -0.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5296   -0.9569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    0.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1006    1.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5485   -0.2524    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  2  0  0  0  0
  4 13  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
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  2  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 28  1  1  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 16  1  0  0  0  0
 19 26  1  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 23  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>
DB08197

> <SMILES>
[H][C@]1(C\C(=N/O)C2=C(C1)N=C(N)N=C2C)C1=CC=C(F)C=C1C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1

> <INCHI_KEY>
InChIKey=KYIXUSLGFINPTC-WVFAEZDRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.11787684645776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
363.149538428

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18FN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-5,6,7,8-tetrahydroquinazolin-2-amine

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.215318233333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
363.3882

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.249503232093247

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.002782636851274

> <JCHEM_PKA_STRONGEST_BASIC>
4.907631437279225

> <JCHEM_POLAR_SURFACE_AREA>
97.28

> <JCHEM_REFRACTIVITY>
101.46610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E,7S)-7-[4-fluoro-2-(pyridin-3-yl)phenyl]-5-(hydroxyimino)-4-methyl-7,8-dihydro-6H-quinazolin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08197

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime

$$$$


name: MOY
definition_checksum: 7a6fd1b220dfdcaafe1e06ef2c139825
format: sdf
definition:
MOY
  Mrv0541 02241213562D          

 25 27  0  0  0  0            999 V2000
    1.9518   -1.5293    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.9457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    2.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -0.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -1.5293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    0.1207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5229   -2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9060    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -0.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0494   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3350   -1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    0.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229    2.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286    0.4127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 12  2  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  1  0  0  0
  9 25  1  6  0  0  0
 12 13  1  0  0  0  0
 13 18  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
 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
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08198

> <SMILES>
[H][C@@]1(NC(=S)N(C)C(C)=C1C(=O)C1=CC=CC=C1)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O2S/c1-12-16(18(23)13-7-4-3-5-8-13)17(20-19(24)21(12)2)14-9-6-10-15(22)11-14/h3-11,17,22H,1-2H3,(H,20,24)/t17-/m1/s1

> <INCHI_KEY>
InChIKey=JGBBILLMZPWNFU-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.55049754360215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
338.10889852

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-1,2,3,4-tetrahydropyrimidine-2-thione

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.068486388333333

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
338.423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.22232732140431

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.388240134118986

> <JCHEM_PKA_STRONGEST_BASIC>
-2.999988949210275

> <JCHEM_POLAR_SURFACE_AREA>
52.57

> <JCHEM_REFRACTIVITY>
100.60180000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-5-benzoyl-4-(3-hydroxyphenyl)-1,6-dimethyl-3,4-dihydropyrimidine-2-thione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08198

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(4R)-4-(3-HYDROXYPHENYL)-1,6-DIMETHYL-2-THIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL](PHENYL)METHANONE

$$$$


name: MP2
definition_checksum: efcee1c61430d0a2c7060954f83eab5a
format: sdf
definition:
MP2
  Mrv0541 02241213562D          

 22 22  0  0  0  0            999 V2000
    0.1646    0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -0.3115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643    0.1010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2643    0.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788    1.3385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9788   -1.1365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    0.1010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1222    0.9260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8791   -0.3115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7370   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3081   -1.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7586    0.3929    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 14  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  1  0  0  0
  5  6  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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>
DB08199

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O5S/c16-11(17)6-14-12(18)10(8-21)15-13(19)20-7-9-4-2-1-3-5-9/h1-5,10,21H,6-8H2,(H,14,18)(H,15,19)(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=DHTSUHYTYUXMOL-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.375653123952738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
312.077992322

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-sulfanylpropanamido]acetic acid

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.5271682713333331

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
312.342

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.961083334017879

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.536679531837528

> <JCHEM_PKA_STRONGEST_BASIC>
-5.477003229709651

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
76.70710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-sulfanylpropanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08199

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(BENZYLOXY)CARBONYL]-L-CYSTEINYLGLYCINE

$$$$


name: MPA
definition_checksum: 2078087e31b019385d9db78cc82d03b4
format: sdf
definition:
MPA
  Mrv0541 02241213562D          

 23 23  0  0  0  0            999 V2000
    0.3169    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3068    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0863    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100    2.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4895    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131    2.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    1.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2792    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    1.4279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7469    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    0.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6824    1.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5642    0.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083   -0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9405    1.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760    2.2380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3665    1.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0964    1.9680    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.6100    2.2713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0132    2.0013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9023    1.2701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.7475    0.0000 O   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
  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
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  6  0  0  0
  7 20  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  6  0  0  0
  9 21  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  1  0  0  0
 12 22  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 19 17  1  6  0  0  0
 18 19  2  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08200

> <SMILES>
[H][C@@]1(C)CC[C@@]([H])(C(C)C)[C@@]([H])(C1)O[P@](O)(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m1/s1

> <INCHI_KEY>
InChIKey=WAVIZOVSJOXCKT-OWCLPIDISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.57562163342057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.216731434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H33O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl({[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.583997533999999

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
304.4052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9272195527797429

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
84.04369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08200

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-MENTHYL HEXYL PHOSPHONATE GROUP

$$$$


name: MPC
definition_checksum: d15f8818aa0f6b74dc94a8a4687b1dcf
format: sdf
definition:
MPC
  Mrv0541 02241213562D          

 23 23  0  0  0  0            999 V2000
   -2.2101   -2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2369   -1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0165   -1.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6401   -1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0274   -2.1666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7522   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758   -2.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2199   -3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1833   -2.9767    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1554   -2.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -3.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1187   -4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5865   -2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -1.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1605   -2.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4305   -1.8965    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.0830   -1.5932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862   -1.8632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6247   -2.5944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7006   -1.1170    0.0000 O   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
  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
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  1  0  0  0
  7 20  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  1  0  0  0
  9 21  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  6  0  0  0
 12 22  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 19 17  1  6  0  0  0
 18 19  2  0  0  0  0
 19 23  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08201

> <SMILES>
[H][C@]1(C)CC[C@]([H])(C(C)C)[C@]([H])(C1)O[P@](O)(=O)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C16H33O3P/c1-5-6-7-8-11-20(17,18)19-16-12-14(4)9-10-15(16)13(2)3/h13-16H,5-12H2,1-4H3,(H,17,18)/t14-,15+,16-/m0/s1

> <INCHI_KEY>
InChIKey=WAVIZOVSJOXCKT-XHSDSOJGSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.218781869735196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
304.216731434

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H33O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexyl({[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.583997533999999

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
304.4052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9272195527797429

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
84.04369999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexyl[(1S,2R,5S)-2-isopropyl-5-methylcyclohexyl]oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08201

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-MENTHYL HEXYL PHOSPHONATE GROUP

$$$$


name: MPX
definition_checksum: e6385912bc0e1893087727896ea6f493
format: sdf
definition:
MPX
  Mrv0541 02241213562D          

 21 22  0  0  0  0            999 V2000
    1.5874    2.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    1.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    2.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    0.4767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584    0.4767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729   -0.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -1.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.9983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9850   -2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2705   -1.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5560   -0.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    3.7767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    4.6017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124    3.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7624    3.7767    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 18  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  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08202

> <SMILES>
CN1CCN(CC1)NC(=S)NC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19N5O2S2/c1-16-6-8-17(9-7-16)15-12(20)14-10-2-4-11(5-3-10)21(13,18)19/h2-5H,6-9H2,1H3,(H2,13,18,19)(H2,14,15,20)

> <INCHI_KEY>
InChIKey=BPPLIZHQOIGRPZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.892727652705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.098016257

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H19N5O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.08972503966666658

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
329.442

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.399236807191928

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.243040081400704

> <JCHEM_PKA_STRONGEST_BASIC>
7.193803402141772

> <JCHEM_POLAR_SURFACE_AREA>
90.69999999999999

> <JCHEM_REFRACTIVITY>
88.88999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.82e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-methylpiperazin-1-yl)-3-(4-sulfamoylphenyl)thiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08202

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({[(4-METHYLPIPERAZIN-1-YL)AMINO]CARBONOTHIOYL}AMINO)BENZENESULFONAMIDE

$$$$


name: MQU
definition_checksum: 98f776c27a507c5c01831a6c554a0d6b
format: sdf
definition:
MQU
  Mrv0541 02241213562D          

 22 24  0  0  0  0            999 V2000
   -0.5171    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    2.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9460    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1974    2.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119    2.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8065   -2.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7446   -3.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5171    0.2224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -3.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6144   -2.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2544   -1.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5515   -2.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -2.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4475   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9574   -0.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094   -0.7041    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
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08203

> <SMILES>
COCC(COC)N1C=CC2=C1C=CC1=NC(N)=NC(N)=C21

> <INCHI_IDENTIFIER>
InChI=1S/C15H19N5O2/c1-21-7-9(8-22-2)20-6-5-10-12(20)4-3-11-13(10)14(16)19-15(17)18-11/h3-6,9H,7-8H2,1-2H3,(H4,16,17,18,19)

> <INCHI_KEY>
InChIKey=MQTGHZCEDQNMOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
32.47671931534822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H19N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(1,3-dimethoxypropan-2-yl)-7H-pyrrolo[3,2-f]quinazoline-1,3-diamine

> <ALOGPS_LOGP>
1.25

> <JCHEM_LOGP>
1.3287082943333337

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
301.3437

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.77345063984305

> <JCHEM_PKA_STRONGEST_BASIC>
5.981382013212134

> <JCHEM_POLAR_SURFACE_AREA>
101.21

> <JCHEM_REFRACTIVITY>
86.20120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-(1,3-dimethoxypropan-2-yl)pyrrolo[3,2-f]quinazoline-1,3-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08203

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-[2-METHOXY-1-(METHOXYMETHYL)ETHYL]-7H-PYRROLO[3,2-F] QUINAZOLINE-1,3-DIAMINE

$$$$


name: MR2
definition_checksum: eb31ec22701d6112d63c26b01bddecdb
format: sdf
definition:
MR2
  Mrv0541 02241213562D          

 31 35  0  0  0  0            999 V2000
   -1.6073   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6073    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783   -0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341   -0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    0.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591    0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1644   -0.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -1.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1985   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   -2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1443   -2.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4265   -1.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1783    2.9282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.8928   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217   -0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715    0.2012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9503   -3.4728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8928    3.3407    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5361    3.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 26  1  0  0  0  0
  1 27  2  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 29  1  0  0  0  0
 23 24  2  0  0  0  0
 25 30  1  0  0  0  0
 25 31  2  0  0  0  0
M  CHG  2  25   1  30  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08204

> <SMILES>
OC1=CC=C(C=C1)C1(OC(=O)C2=CC=CC3=C(C=CC1=C23)[N+]([O-])=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H15NO6/c26-16-8-4-14(5-9-16)24(15-6-10-17(27)11-7-15)20-12-13-21(25(29)30)18-2-1-3-19(22(18)20)23(28)31-24/h1-13,26-27H

> <INCHI_KEY>
InChIKey=FLWABCQDXUKNQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.921295142408965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
413.089937217

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H15NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
5.282762402333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
413.379

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.75949529641572

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.157435282831218

> <JCHEM_PKA_STRONGEST_BASIC>
-5.959855433721139

> <JCHEM_POLAR_SURFACE_AREA>
112.58000000000001

> <JCHEM_REFRACTIVITY>
114.81219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4-bis(4-hydroxyphenyl)-8-nitro-3-oxatricyclo[7.3.1.0^{5,13}]trideca-1(13),5,7,9,11-pentaen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08204

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCHROMEN-1-ONE

$$$$


name: MR4
definition_checksum: d6d29d7e1b523bb6e97452365d06a36d
format: sdf
definition:
MR4
  Mrv0541 02241213562D          

 18 20  0  0  0  0            999 V2000
   -2.1110    1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    0.6946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1110   -1.4489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735   -0.7344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4610   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3640   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489    0.6475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480   -0.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6335   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8489   -0.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 18  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 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08205

> <SMILES>
CC1=CC(=CC(C)=C1O)C1=NC2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO2/c1-9-7-11(8-10(2)14(9)17)15-16-12-5-3-4-6-13(12)18-15/h3-8,17H,1-2H3

> <INCHI_KEY>
InChIKey=NORYHCMDDBZXDX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
26.916772056322163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
239.094628665

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.067913113

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
239.2692

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.777702909882008

> <JCHEM_PKA_STRONGEST_BASIC>
0.20393960070991346

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
79.888

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,3-benzoxazol-2-yl)-2,6-dimethylphenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08205

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-BENZOXAZOL-2-YL)-2,6-DIMETHYLPHENOL

$$$$


name: MR5
definition_checksum: 14a27503a6f1a86388fba6804bccdb26
format: sdf
definition:
MR5
  Mrv0541 02241213562D          

 18 20  0  0  0  0            999 V2000
   -0.1916   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -1.4536    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541   -0.0247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4291    1.4042    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1916    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2209   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0459   -0.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308   -0.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299   -0.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444   -0.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0299    0.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    0.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    0.6427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08206

> <SMILES>
OC1=C(Br)C=C(C=C1Br)C1=NC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Br2NO2/c14-8-5-7(6-9(15)12(8)17)13-16-10-3-1-2-4-11(10)18-13/h1-6,17H

> <INCHI_KEY>
InChIKey=DMOJYCAJRLAKQW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.57621060258454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
366.884353767

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H7Br2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
4.578575584999999

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
369.008

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.888068050822272

> <JCHEM_PKA_STRONGEST_BASIC>
0.1541306977502318

> <JCHEM_POLAR_SURFACE_AREA>
46.260000000000005

> <JCHEM_REFRACTIVITY>
85.0512

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(1,3-benzoxazol-2-yl)-2,6-dibromophenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08206

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1,3-BENZOXAZOL-2-YL)-2,6-DIBROMOPHENOL

$$$$


name: MR6
definition_checksum: c3e611880d8e718c285b3d49f32699e3
format: sdf
definition:
MR6
  Mrv0541 02241213562D          

 17 19  0  0  0  0            999 V2000
   -1.8344   -1.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4219    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    1.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969    0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1844    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6406    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -0.6616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391   -0.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3391    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6246    0.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255    0.6733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  2  0  0  0  0
  2  3  1  0  0  0  0
  3  8  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  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
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08207

> <SMILES>
CC1=CC(=CC(C)=C1)C1=NC2=C(O1)C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO/c1-10-7-11(2)9-12(8-10)15-16-13-5-3-4-6-14(13)17-15/h3-9H,1-2H3

> <INCHI_KEY>
InChIKey=BIHLSRJPJFOESJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
26.018456038409273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
223.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,5-dimethylphenyl)-1,3-benzoxazole

> <ALOGPS_LOGP>
4.53

> <JCHEM_LOGP>
4.371478434666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
223.2698

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.14936373371274403

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
77.9071

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,5-dimethylphenyl)-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08207

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3,5-DIMETHYLPHENYL)-1,3-BENZOXAZOLE

$$$$


name: MRA
definition_checksum: bad8ecbebf4ad84d8742a3f34b466337
format: sdf
definition:
MRA
  Mrv0541 02241213562D          

 25 26  0  0  0  0            999 V2000
   -2.1880   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    0.2359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    1.8859    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    0.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -2.2391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  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
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 18  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
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08208

> <SMILES>
OCCONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(C=C1F)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)

> <INCHI_KEY>
InChIKey=AMNKRBRQQAMACZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.439322028009258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
350.087826907

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.8274299686666664

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MASS>
350.2919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.933391622248752

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.939480836142764

> <JCHEM_PKA_STRONGEST_BASIC>
-2.776282386959789

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
81.9833

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08208

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE

$$$$


name: MRE
definition_checksum: 4884fbdc12a7e082908f8a49c4fbcc11
format: sdf
definition:
MRE
  Mrv0541 02241213562D          

 20 21  0  0  0  0            999 V2000
   10.0358    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503    3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7503    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    3.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    6.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    7.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    7.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    7.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    6.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6069    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0358    4.7813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    5.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1792    3.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4647    4.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3213    8.4938    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
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08209

> <SMILES>
CN(C)C1=CC=C(C=C1)\N=N\C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O2/c1-18(2)12-9-7-11(8-10-12)16-17-14-6-4-3-5-13(14)15(19)20/h3-10H,1-2H3,(H,19,20)/b17-16+

> <INCHI_KEY>
InChIKey=CEQFOVLGLXCDCX-WUKNDPDISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.139372392746616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
269.116426739

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H15N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-[4-(dimethylamino)phenyl]diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.3110899159779024

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MASS>
269.2985

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1543538322636366

> <JCHEM_PKA_STRONGEST_BASIC>
3.78773472360452

> <JCHEM_POLAR_SURFACE_AREA>
65.26

> <JCHEM_REFRACTIVITY>
82.0618

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl red

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08209

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-DIMETHYLAMINOPHENYL)DIAZENYLBENZOIC ACID

$$$$


name: MRK
definition_checksum: e1b555533fff93a95a90a88b05509e21
format: sdf
definition:
MRK
  Mrv0541 02241213562D          

 23 25  0  0  0  0            999 V2000
    1.7479   -3.0195    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680   -3.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -3.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -1.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -1.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -0.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.0596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    1.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    2.0029    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    1.1779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7304    2.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0630    2.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    2.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6505    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5150    2.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7949   -0.4721    0.0000 N   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
  9 23  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 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08210

> <SMILES>
CN1C=CN=C1SC1=CC(C(=O)NC2=NC=CS2)=C(N)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)

> <INCHI_KEY>
InChIKey=YUCYMQBDBXVNCE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.13466944017506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
349.046729616

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12FN5OS2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
3.3501549006666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
349.406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.88847435140387

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.590987828399204

> <JCHEM_PKA_STRONGEST_BASIC>
4.943287946317579

> <JCHEM_POLAR_SURFACE_AREA>
85.83

> <JCHEM_REFRACTIVITY>
91.19890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.98e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08210

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE

$$$$


name: MRX
definition_checksum: 35a22cb119534d5e0e641ebd7e32448e
format: sdf
definition:
MRX
  Mrv0541 02241213562D          

 21 23  0  0  0  0            999 V2000
    2.3804    0.4653    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6659    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515    2.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    1.9577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8576    1.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    0.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2701    2.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    0.8778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026   -0.1618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0180   -0.4167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    0.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -0.9464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5726   -1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575   -2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -2.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   -1.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  6  2  0  0  0  0
  5  4  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13  3  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 14  2  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08211

> <SMILES>
NC(=O)C1=C(C2=CC(Br)=CC=C2N1)S(=O)(=O)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BrN3O3S/c14-8-3-4-10-9(7-8)12(11(16-10)13(15)18)21(19,20)17-5-1-2-6-17/h3-4,7,16H,1-2,5-6H2,(H2,15,18)

> <INCHI_KEY>
InChIKey=FEPUPYVRZUWCQB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.753176860876266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
370.993924666

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14BrN3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-3-(pyrrolidine-1-sulfonyl)-1H-indole-2-carboxamide

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.0705822200000004

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MASS>
372.238

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.32771038955666

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.720183679307235

> <JCHEM_PKA_STRONGEST_BASIC>
-2.739783744376473

> <JCHEM_POLAR_SURFACE_AREA>
96.26

> <JCHEM_REFRACTIVITY>
83.21549999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-bromo-3-(pyrrolidine-1-sulfonyl)-1H-indole-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08211

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-bromo-3-(pyrrolidin-1-ylsulfonyl)-1H-indole-2-carboxamide

$$$$


name: MSD
definition_checksum: 6a1c3b722da5f30a82dade21acc2456c
format: sdf
definition:
MSD
  Mrv0541 02241213562D          

 29 31  0  0  0  0            999 V2000
   -1.1983    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0721   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.7644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5326   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272    4.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.3515    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 25  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  7  1  0  0  0  0
  5  6  2  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
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 29  1  1  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  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  2  0  0  0  0
 21 23  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08212

> <SMILES>
[H][C@]1(C[C@]1([H])C1=C(OC)C=CC(C(C)=O)=C1O)NC(=S)NC1=NC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1

> <INCHI_KEY>
InChIKey=FSRLCMRWYUJTNT-UONOGXRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.651365931424046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
382.109961152

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.934589858

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
382.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.856982482801623

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.813663208721689

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8498290079807188

> <JCHEM_POLAR_SURFACE_AREA>
107.27000000000001

> <JCHEM_REFRACTIVITY>
106.9882

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08212

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA

$$$$


name: MSI
definition_checksum: 295858ba42cc34a5a6a218f51d93d489
format: sdf
definition:
MSI
  Mrv0541 02241213562D          

 29 32  0  0  0  0            999 V2000
    0.7778   -0.6767    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -2.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4923   -0.2642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1808    0.8534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4601   -1.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -0.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1903   -1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351   -1.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1502   -0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0633   -1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -1.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3656   -1.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5785    0.5563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3855    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9654    1.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    1.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169    1.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8300    1.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8739    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4052   -2.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0334    0.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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
 17 21  1  6  0  0  0
 17 29  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08213

> <SMILES>
[H][C@@]1(COC2=CC=CC=C2)CCCN1S(=O)(=O)C1=CC2=C(C=C1)N(C)C(=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O5S/c1-21-18-10-9-16(12-17(18)19(23)20(21)24)28(25,26)22-11-5-6-14(22)13-27-15-7-3-2-4-8-15/h2-4,7-10,12,14H,5-6,11,13H2,1H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=PFAYCUAUBOGVDX-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40454116169181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
400.10929245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidine-1-sulfonyl]-2,3-dihydro-1H-indole-2,3-dione

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.9786066746666666

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
400.448

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.655069713511667

> <JCHEM_POLAR_SURFACE_AREA>
83.99000000000001

> <JCHEM_REFRACTIVITY>
103.30560000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-5-[(2S)-2-(phenoxymethyl)pyrrolidine-1-sulfonyl]indole-2,3-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08213

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-METHYL-5-(2-PHENOXYMETHYL-PYRROLIDINE-1-SULFONYL)-1H-INDOLE-2,3-DIONE

$$$$


name: MSR
definition_checksum: b687a3a99b45fefd583fb7d61c5a6d35
format: sdf
definition:
MSR
  Mrv0541 02241213562D          

 12 13  0  0  0  0            999 V2000
    0.1926   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.8979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215    0.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -1.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -2.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4946   -2.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2396   -1.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08214

> <SMILES>
OC1=CC=C(C=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8N2O/c12-9-3-1-8(2-4-9)11-6-5-10-7-11/h1-7,12H

> <INCHI_KEY>
InChIKey=CYKCUAPYWQDIKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.407035930360067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
160.063662888

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1H-imidazol-1-yl)phenol

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.9764999999999999

> <ALOGPS_LOGS>
-1.82

> <JCHEM_MASS>
160.1726

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.958690105858317

> <JCHEM_PKA_STRONGEST_BASIC>
6.431878326039338

> <JCHEM_POLAR_SURFACE_AREA>
38.05

> <JCHEM_REFRACTIVITY>
55.9873

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(imidazol-1-yl)phenol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08214

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1H-IMIDAZOL-1-YL)PHENOL

$$$$


name: MST
definition_checksum: 4f71a9376a945dd325590d029e07bf03
format: sdf
definition:
MST
  Mrv0541 02241213562D          

 16 16  0  0  0  0            999 V2000
    0.8283    0.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -0.4436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138   -0.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007   -0.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -0.4436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3151   -2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4901   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401   -1.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6007    0.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    1.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1138    2.0314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
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  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08215

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=IROINLKCQGIITA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.19939266023464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.136116323

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H19N5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-N-tert-butyl-4-N-ethyl-6-(methylsulfanyl)-1,3,5-triazine-2,4-diamine

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8766310783333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
241.356

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.938656949531989

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.306650382503733

> <JCHEM_PKA_STRONGEST_BASIC>
5.71593744226887

> <JCHEM_POLAR_SURFACE_AREA>
62.730000000000004

> <JCHEM_REFRACTIVITY>
74.06029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
terbutryn

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08215

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-T-BUTYLAMINO-4-ETHYLAMINO-6-METHYLTHIO-S-TRIAZINE

$$$$


name: MTB
definition_checksum: 660d415d51ea981d595d33b850a2249b
format: sdf
definition:
MTB
  Mrv0541 02241213562D          

 22 23  0  0  0  0            999 V2000
    0.9767   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -3.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -3.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -2.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    0.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4522    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    1.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767    0.5141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1667    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8812    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7542    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5792    1.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9767   -1.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -0.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -2.3734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -1.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    2.5766    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 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08216

> <SMILES>
CC(C)(C)C1=CC(=CC=C1O)\N=N\C1=CC=CC=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2O3/c1-17(2,3)13-10-11(8-9-15(13)20)18-19-14-7-5-4-6-12(14)16(21)22/h4-10,20H,1-3H3,(H,21,22)/b19-18+

> <INCHI_KEY>
InChIKey=RLAQYNIYEMUFPA-VHEBQXMUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06625017076309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
298.131742452

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
5.278213346333334

> <ALOGPS_LOGS>
-4.56

> <JCHEM_MASS>
298.3364

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.04948318668642

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3615178218351116

> <JCHEM_PKA_STRONGEST_BASIC>
0.2872033105720886

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
88.28000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-(3-tert-butyl-4-hydroxyphenyl)diazen-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08216

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((3'-TERTBUTYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

$$$$


name: MTN
definition_checksum: 9948518a049329e9fa2fc3a7502590a4
format: sdf
definition:
MTN
  Mrv0541 02241213562D          

 12 12  0  0  0  0            999 V2000
    1.4354    0.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    0.0050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3958   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4292   -0.7796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6841    0.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4687    0.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0818   -0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    0.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3883    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217    1.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -1.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08217

> <SMILES>
CC1(C)C=C(CS)C(C)(C)N1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H17NOS/c1-8(2)5-7(6-12)9(3,4)10(8)11/h5,11-12H,6H2,1-4H3

> <INCHI_KEY>
InChIKey=ZRRNXPDUICGIEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.129573785653676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
187.103084861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H17NOS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2,5,5-tetramethyl-3-(sulfanylmethyl)-2,5-dihydro-1H-pyrrol-1-ol

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.3892273973333338

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MASS>
187.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.760794367349526

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.953087461885799

> <JCHEM_PKA_STRONGEST_BASIC>
1.8757979878496973

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
55.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2,5,5-tetramethyl-3-(sulfanylmethyl)pyrrol-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08217

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,2,5,5-TETRAMETHYL-3-(SULFANYLMETHYL)-2,5-DIHYDRO-1H-PYRROL-1-OL

$$$$


name: MTW
definition_checksum: 4fdb06d1453a09b08f79def0be16546d
format: sdf
definition:
MTW
  Mrv0541 02241213562D          

 28 31  0  0  0  0            999 V2000
    3.8956   -1.2973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -1.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081   -2.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831   -2.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2282   -1.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4435   -1.5273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -0.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -0.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8851   -0.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7136    0.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9290    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    0.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5312    0.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818    0.0445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3597    1.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    1.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    1.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8665    0.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796   -0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -0.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4357    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2203    1.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8334    0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6619   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2750   -0.8468    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.1035   -1.6538    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0596   -0.5918    0.0000 O   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  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  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
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 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
 20 22  1  0  0  0  0
 21 25  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
 26 28  2  0  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08218

> <SMILES>
[O-][N+](=O)C1=CC=CC(=C1)\N=C1/N=CCC(=N1)C1=CC=CC(CN2C=NC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15N7O2/c27-26(28)17-6-2-5-16(10-17)23-19-21-8-7-18(24-19)15-4-1-3-14(9-15)11-25-13-20-12-22-25/h1-6,8-10,12-13H,7,11H2/b23-19+

> <INCHI_KEY>
InChIKey=PLQVWKCQWFFUFJ-FCDQGJHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.15055976730959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
373.128722759

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H15N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(3-nitrophenyl)-4-[3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,5-dihydropyrimidin-2-imine

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.7597376060000007

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
373.3681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.51325886004711

> <JCHEM_PKA_STRONGEST_BASIC>
2.2534701632344727

> <JCHEM_POLAR_SURFACE_AREA>
113.60999999999999

> <JCHEM_REFRACTIVITY>
118.09670000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(3-nitrophenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-5H-pyrimidin-2-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08218

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
HYDROXY(OXO)(3-{[(2Z)-4-[3-(1H-1,2,4-TRIAZOL-1-YLMETHYL)PHENYL]PYRIMIDIN-2(5H)-YLIDENE]AMINO}PHENYL)AMMONIUM

$$$$


name: MTZ
definition_checksum: 6d7ad0806ec673665d920bea66dcf852
format: sdf
definition:
MTZ
  Mrv0541 02241213562D          

 26 29  0  0  0  0            999 V2000
   -0.3270    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    4.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    3.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    2.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    1.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1019    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    1.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874   -0.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -0.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -0.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560   -1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -2.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0415   -3.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -3.4978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -3.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4936   -3.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -4.2824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -4.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1441   -4.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 19  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
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08219

> <SMILES>
CC1=C(SC(N)=N1)C1=N\C(=N\C2=CC=C(C=C2)N2CCOCC2)N=CC1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-5,7H,6,8-11H2,1H3,(H2,19,21)/b22-18+

> <INCHI_KEY>
InChIKey=RPSZSAKYXPWBRR-RELWKKBWSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.22227561464053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
368.141929982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N6OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]-1,3-thiazol-2-amine

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.021409710666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
368.456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.402993430966863

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.27994417951964

> <JCHEM_PKA_STRONGEST_BASIC>
4.313444238148747

> <JCHEM_POLAR_SURFACE_AREA>
88.46

> <JCHEM_REFRACTIVITY>
105.34270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-5-[(2E)-2-{[4-(morpholin-4-yl)phenyl]imino}-5H-pyrimidin-4-yl]-1,3-thiazol-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-METHYL-5-{(2E)-2-[(4-MORPHOLIN-4-YLPHENYL)IMINO]-2,5-DIHYDROPYRIMIDIN-4-YL}-1,3-THIAZOL-2-AMINE

$$$$


name: MUF
definition_checksum: 55b21e9364afdecd852603437624bcf1
format: sdf
definition:
MUF
  Mrv0541 02241213562D          

 35 39  0  0  0  0            999 V2000
    1.9086    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -0.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -0.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -1.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -1.3419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1252   -1.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3131   -1.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -1.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5646   -0.4208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3768   -0.5660    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2843    0.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278    0.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596   -0.1304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7793   -0.9063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4306   -1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1135   -0.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8842   -0.1572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4195    0.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    0.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905    0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    0.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -1.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -1.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3449   -0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0796    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    1.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2751    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578    2.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    2.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2624    1.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1469    3.5509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3436   -1.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657    0.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394   -1.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361    0.3714    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  2  0  0  0  0
  3 22  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8 32  1  6  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  1  0  0  0
 10  1  1  0  0  0  0
 10  5  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  1  0  0  0
 16 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 17 35  1  1  0  0  0
 13 18  1  6  0  0  0
 10 19  1  6  0  0  0
 17 20  1  6  0  0  0
 21 20  2  0  0  0  0
 22 24  1  0  0  0  0
 23 22  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 31 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08220

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C=C(CC[C@]4(C)[C@@]3([H])CC[C@]12C)C(O)=O)C(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H32O4/c1-26-13-11-17(25(30)31)15-18(26)5-8-20-21-9-10-23(27(21,2)14-12-22(20)26)24(29)16-3-6-19(28)7-4-16/h3-7,15,20-23,28H,8-14H2,1-2H3,(H,30,31)/t20-,21-,22-,23+,26-,27-/m0/s1

> <INCHI_KEY>
InChIKey=RPNNXCYIESWDSC-JRZBRKEGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.84213034982463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
420.230059512

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H32O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-[(4-hydroxyphenyl)carbonyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
5.162257398333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MASS>
420.5406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.765593947014733

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5790686846317845

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9290180162634245

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
121.44989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10S,11S,14S,15S)-14-[(4-hydroxyphenyl)carbonyl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-5,7-diene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08220

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(8alpha,10alpha,13alpha,17beta)-17-[(4-hydroxyphenyl)carbonyl]androsta-3,5-diene-3-carboxylic acid

$$$$


name: MUH
definition_checksum: 7445b1c6410d370457e9eb0629da68fe
format: sdf
definition:
MUH
  Mrv0541 02241213562D          

 33 36  0  0  0  0            999 V2000
    4.3178   -1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -1.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -0.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323   -0.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    0.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    1.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0323    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4612    2.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1757    2.8796    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    3.1816    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737    1.7526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -2.8954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -4.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -5.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -4.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6033   -4.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -2.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -2.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -2.8954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0310   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455   -4.1329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -3.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7468   -0.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 26  1  0  0  0  0
 21 26  1  0  0  0  0
 21 32  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
 25 26  2  0  0  0  0
 27 32  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  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08221

> <SMILES>
CC1=CC=C(NC(=O)C2=CC=CC(=C2)C(F)(F)F)C=C1NC1=NC=CC=C1C1=CC=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18F3N5O/c1-15-7-8-18(31-23(33)16-4-2-5-17(12-16)24(25,26)27)13-21(15)32-22-19(6-3-10-29-22)20-9-11-28-14-30-20/h2-14H,1H3,(H,29,32)(H,31,33)

> <INCHI_KEY>
InChIKey=NESXBRNDMQUVNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.94991752942602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
449.146344838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H18F3N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
5.382676698666668

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
449.4278

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.928902793714212

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.515787878911475

> <JCHEM_PKA_STRONGEST_BASIC>
4.665512006449128

> <JCHEM_POLAR_SURFACE_AREA>
79.80000000000001

> <JCHEM_REFRACTIVITY>
120.67770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-methyl-3-{[3-(pyrimidin-4-yl)pyridin-2-yl]amino}phenyl)-3-(trifluoromethyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{4-METHYL-3-[(3-PYRIMIDIN-4-YLPYRIDIN-2-YL)AMINO]PHENYL}-3-(TRIFLUOROMETHYL)BENZAMIDE

$$$$


name: MUP
definition_checksum: 34ce50a04399df915a15e686103a9de6
format: sdf
definition:
MUP
  Mrv0541 02241213572D          

 16 15  0  0  0  0            999 V2000
    2.5118    0.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8494    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4299   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7467    0.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1662   -0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8286   -0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5857   -0.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6884    0.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9411   -0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260   -0.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    0.9598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2689    0.2028    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
 12 14  1  0  0  0  0
 13 16  2  0  0  0  0
 16 14  1  6  0  0  0
 16 15  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08222

> <SMILES>
CCCCCCCCCCC[P@@](O)(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C12H27O3P/c1-3-4-5-6-7-8-9-10-11-12-16(13,14)15-2/h3-12H2,1-2H3,(H,13,14)

> <INCHI_KEY>
InChIKey=JBVUSHKPEBKWQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.396727967599503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
250.169781242

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27O3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methoxy(undecyl)phosphinic acid

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.5716906009999994

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
250.3147

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9563640724003677

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
67.8647

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methoxy(undecyl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08222

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHOXYUNDECYLPHOSPHINIC ACID

$$$$


name: MUV
definition_checksum: 11cf9eec88ab70bdfd5744fe9641a609
format: sdf
definition:
MUV
  Mrv0541 02241213572D          

 35 37  0  0  0  0            999 V2000
   -4.0441    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0441    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7585    0.0287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4730    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3296    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -0.7963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862    0.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4717    0.0287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4717   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -1.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572   -2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -2.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428    0.4412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2428    1.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9572    0.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    0.4412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    1.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    2.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    0.0287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9737   -0.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987    0.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8543   -0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9938   -1.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869   -1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774   -0.2633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2428   -0.1428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 34  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  1  0  0  0
 18 35  1  1  0  0  0
 20 21  1  0  0  0  0
 21 26  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
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08223

> <SMILES>
[H][C@@](O)(CN(CC1CC1)S(=O)(=O)C1=CC=CO1)[C@]([H])(CC1=CC=CC=C1)NC(=O)CCC(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1

> <INCHI_KEY>
InChIKey=IKOPFHKAECNGQI-VQTJNVASSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.61784575991608

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
477.193356429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31N3O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N'-methylbutanediamide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.7427679629999997

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
477.574

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.985716043774364

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.059953331492874

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7342028318639499

> <JCHEM_POLAR_SURFACE_AREA>
128.95

> <JCHEM_REFRACTIVITY>
121.7241

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S,3R)-4-[N-(cyclopropylmethyl)furan-2-sulfonamido]-3-hydroxy-1-phenylbutan-2-yl]-N'-methylbutanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08223

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-{(1S,2R)-1-BENZYL-3-[(CYCLOPROPYLMETHYL)(2-FURYLSULFONYL)AMINO]-2-HYDROXYPROPYL}-N'-METHYLSUCCINAMIDE

$$$$


name: MVB
definition_checksum: c007a5c7040bdbca6c4569305f46c8f0
format: sdf
definition:
MVB
  Mrv0541 02241213572D          

 28 30  0  0  0  0            999 V2000
   -1.9420    3.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159    3.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    1.7722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.1222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    1.3597    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2275    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275    2.5972    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5131    3.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2275   -0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014    0.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -0.7028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5131   -1.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5131   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9159   -1.1153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6303   -0.7028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3448   -1.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3448   -1.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303   -2.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    1.0677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7332    2.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -0.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7128   -0.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162   -0.5666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550   -0.2555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  4  6  1  0  0  0  0
 19  5  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  6  0  0  0
 14 10  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 25  1  1  0  0  0
 14 15  1  0  0  0  0
 14 26  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  1  0  0  0  0
 18 27  1  6  0  0  0
 19 20  1  0  0  0  0
 19 28  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08224

> <SMILES>
[H][C@]1(O)CC(=O)O[C@@]([H])(CC[C@@]2([H])[C@@]([H])(C)C=CC3=CCC[C@]([H])(O)[C@]23[H])C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O4/c1-11-5-6-12-3-2-4-16(20)18(12)15(11)8-7-14-9-13(19)10-17(21)22-14/h3,5-6,11,13-16,18-20H,2,4,7-10H2,1H3/t11-,13+,14-,15-,16-,18-/m0/s1

> <INCHI_KEY>
InChIKey=WWSNTLOVYSRDEL-TVKPWXLESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.95553994530835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
306.18310932

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H26O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.4859516173333325

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
306.3966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.46052808398042

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.914537666911123

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8477647559053646

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
85.6799

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,6S)-6-{2-[(1S,2S,8S,8aR)-8-hydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl}-4-hydroxyoxan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08224

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYDRO-7-METHYL-8-[2-[(2R,4R)-TETRAHYDRO-4-HY DROXY-6-OXO-2H-PYRAN-2-YL]ETHYL]-1-NAPHTHALENOL

$$$$


name: MXP
definition_checksum: b2edc18b993ea66dbdc73a73883120ce
format: sdf
definition:
MXP
  Mrv0541 02241213572D          

 30 30  0  0  0  0            999 V2000
    0.1413    1.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    1.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7166    5.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021   -0.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -1.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -0.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -2.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -2.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -3.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -3.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5703   -4.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -5.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2847   -5.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8558   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1413   -3.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5732    2.2653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0021    4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    5.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2876   -1.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1455    5.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4310    3.9153    0.0000 O   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  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  2  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 20  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08226

> <SMILES>
CCCC\C(C)=C\C=C(/C)C(=O)C1=C(O)C=C(CCC\C=C\NC(=O)OC)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO6/c1-5-6-10-16(2)12-13-17(3)21(26)20-19(25)15-18(30-22(20)27)11-8-7-9-14-24-23(28)29-4/h9,12-15,25H,5-8,10-11H2,1-4H3,(H,24,28)/b14-9+,16-12+,17-13+

> <INCHI_KEY>
InChIKey=QBIHIGNYQFSBGW-NOTXRLOZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
47.150745655756154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
417.215137729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[(1E)-5-{3-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-2-oxo-2H-pyran-6-yl}pent-1-en-1-yl]carbamate

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.871496452333333

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MASS>
417.4953

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.929140464988247

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.8506753526322735

> <JCHEM_PKA_STRONGEST_BASIC>
-6.363314442198406

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
119.58789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(1E)-5-{5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl}pent-1-en-1-yl]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Myxopyronin B

$$$$


name: MXT
definition_checksum: a634c9dcb7800dcad30475e6dd0b2627
format: sdf
definition:
MXT
  Mrv0541 02241213572D          

 18 19  0  0  0  0            999 V2000
   -0.5683    1.0527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -0.9496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -1.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8782    0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    2.0922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3933    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0833    0.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4189   -0.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7371    0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1236   -1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841   -1.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2221   -0.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9060    0.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    2.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    1.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  4  6  2  0  0  0  0
  5 18  2  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08227

> <SMILES>
CC1(C)CC(CC(C)(C)N1O)N1C(=O)CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H22N2O3/c1-12(2)7-9(8-13(3,4)15(12)18)14-10(16)5-6-11(14)17/h9,18H,5-8H2,1-4H3

> <INCHI_KEY>
InChIKey=ZHMZILPINCAHPK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.434804534766688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
254.16304258

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H22N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
-0.11358167766666671

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MASS>
254.3254

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.741969540709817

> <JCHEM_PKA_STRONGEST_BASIC>
2.3942002718240043

> <JCHEM_POLAR_SURFACE_AREA>
60.85

> <JCHEM_REFRACTIVITY>
67.2131

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidine-2,5-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08227

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(1-HYDROXY-2,2,6,6-TETRAMETHYLPIPERIDIN-4-YL)PYRROLIDINE-2,5-DIONE

$$$$


name: MXX
definition_checksum: 5e529cd66ffb49dbac6113a131b2a121
format: sdf
definition:
MXX
  Mrv0541 02241213572D          

 17 18  0  0  0  0            999 V2000
   -2.0507   -0.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -2.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217   -0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5217    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8072    1.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    1.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0927    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6217    1.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 17  1  0  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  3  1  0  0  0  0
  5 14  1  0  0  0  0
  6  5  2  0  0  0  0
  6  9  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  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
 14 11  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>
DB08228

> <SMILES>
COC1=C2N(C)C(=O)C=C(C)C2=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3

> <INCHI_KEY>
InChIKey=FTGZPMFPUDKJBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.61632947552023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
233.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.445260484

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
233.2631

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4996278301766583

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
65.60350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,8-dimethoxy-1,4-dimethylquinolin-2-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08228

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one

$$$$


name: MY1
definition_checksum: 589c272c7ad108e295e903514bf9b44b
format: sdf
definition:
MY1
  Mrv0541 02241213572D          

 29 30  0  0  0  0            999 V2000
   -2.2230   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    0.3465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2230   -0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9375    1.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -0.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -0.0660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5086    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -0.0660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7941   -0.8910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0796    1.1715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    1.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    2.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    1.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -0.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -1.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638   -2.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493   -2.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998   -0.3579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 29  1  6  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  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
 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
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08229

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N3O5/c21-23(14-19(26)27)18(25)11-17(24)20(28)22(12-15-7-3-1-4-8-15)13-16-9-5-2-6-10-16/h1-10,17,24H,11-14,21H2,(H,26,27)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=JGMMFVVACJREFE-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.20363352979146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
385.163770861

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23N3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.05526760089591646

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
385.4137

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.939074228698182

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.752015330607965

> <JCHEM_PKA_STRONGEST_BASIC>
2.9971097719139514

> <JCHEM_POLAR_SURFACE_AREA>
124.16999999999999

> <JCHEM_REFRACTIVITY>
103.00360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S)-N-amino-3-(dibenzylcarbamoyl)-3-hydroxypropanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08229

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[N-(3-DIBENZYLCARBAMOYL-OXIRANECARBONYL)-HYDRAZINO]-ACETIC ACID

$$$$


name: MYF
definition_checksum: ea1af43b6e752458c478215c4289c459
format: sdf
definition:
MYF
  Mrv0541 02241213572D          

 22 24  0  0  0  0            999 V2000
    1.8691    4.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    4.6530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7270    2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5835    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2980    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8691    2.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1546    3.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4401    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    0.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    1.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.9405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2743    2.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    2.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08230

> <SMILES>
OC1=CC2=C(C(O)=C1)C(=O)C=C(O2)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H

> <INCHI_KEY>
InChIKey=ARSRJFRKVXALTF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.66278959352546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
302.042652674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.29

> <JCHEM_LOGP>
2.099558490333333

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MASS>
302.2357

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.240599369526555

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.627726080475047

> <JCHEM_PKA_STRONGEST_BASIC>
-5.174528040690228

> <JCHEM_POLAR_SURFACE_AREA>
127.45000000000002

> <JCHEM_REFRACTIVITY>
76.87570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tricetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08230

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,7-DIHYDROXY-2-(3,4,5-TRIHYDROXYPHENYL)-4H-CHROMEN-4-ONE

$$$$


name: MYR
definition_checksum: d8abee369f26a009e8c29229f57a8f12
format: sdf
definition:
MYR
  Mrv0541 02241213572D          

 16 15  0  0  0  0            999 V2000
   -4.6643   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    0.2336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6643   -1.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5209    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8064   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0919    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3774   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3370    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7660    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4804   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    0.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9094   -0.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    0.2336    0.0000 C   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
  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08231

> <SMILES>
CCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)

> <INCHI_KEY>
InChIKey=TUNFSRHWOTWDNC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.102094641406786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
228.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tetradecanoic acid

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
5.367445447666666

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
228.3709

> <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>
67.88159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
myristic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08231

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
MYRISTIC ACID

$$$$


name: N1H
definition_checksum: bae2c6bce9582307dc1c61108f499bef
format: sdf
definition:
N1H
  Mrv0541 02241213572D          

 30 33  0  0  0  0            999 V2000
    3.7068   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7068   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -1.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -0.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2779   -0.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923    0.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4213    0.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932   -1.1598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4932    0.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0083   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -1.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -1.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542   -2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292   -2.6358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -3.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667   -0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2292    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    0.9365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    2.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    3.0800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4667    3.7944    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2292    3.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0542    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  8 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 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  CHG  2  27   1  28  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08232

> <SMILES>
NC1=CC=C2NC(=CC2=N1)C1=CC(CC(O)=O)=CC(=C1O)C1=CC=CC(=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N4O5/c22-19-5-4-16-18(24-19)10-17(23-16)15-7-11(8-20(26)27)6-14(21(15)28)12-2-1-3-13(9-12)25(29)30/h1-7,9-10,23,28H,8H2,(H2,22,24)(H,26,27)

> <INCHI_KEY>
InChIKey=BVBGZXXLVHYBKI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.27514940781685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
404.112069642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16N4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid

> <ALOGPS_LOGP>
3.59

> <JCHEM_LOGP>
1.6246279969015391

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
404.3755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.80592814649539

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7880247402513527

> <JCHEM_PKA_STRONGEST_BASIC>
5.976215743540859

> <JCHEM_POLAR_SURFACE_AREA>
158.04999999999998

> <JCHEM_REFRACTIVITY>
110.39259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{5-amino-1H-pyrrolo[3,2-b]pyridin-2-yl}-4-hydroxy-5-(3-nitrophenyl)phenyl)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08232

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{5-(5-AMINO-1H-PYRROLO[3,2-B]PYRIDIN-2-YL)-6-HYDROXY-3'-NITRO-BIPHENYL-3-YL]-ACETIC ACID

$$$$


name: N20
definition_checksum: 1cdfb8f579f81ea14fc44762ed7fc8a3
format: sdf
definition:
N20
  Mrv0541 02241213572D          

 25 28  0  0  0  0            999 V2000
   -0.0876    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    4.9357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7861    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -1.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -2.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -3.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -3.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -2.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    4.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    3.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    0.3982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.8393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    0.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    0.1432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012    1.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5165    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021    1.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    1.6357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876    2.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 12  1  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 24  1  0  0  0  0
 15 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
 18 21  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
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08233

> <SMILES>
OC1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c24-14-8-6-13(7-9-14)21-18-22-16-15(19-11-20-16)17(23-18)25-10-12-4-2-1-3-5-12/h6-9,11-12,24H,1-5,10H2,(H2,19,20,21,22,23)

> <INCHI_KEY>
InChIKey=RFSDQDHHBKYQOD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.82717780491636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
339.169524941

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H21N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.069671702333333

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
339.3916

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.255226794284109

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.929590808989138

> <JCHEM_PKA_STRONGEST_BASIC>
2.392364347953318

> <JCHEM_POLAR_SURFACE_AREA>
95.95

> <JCHEM_REFRACTIVITY>
94.52020000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08233

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CYCLOHEXYLMETHYLOXY-2-(4'-HYDROXYANILINO)PURINE

$$$$


name: N22
definition_checksum: 53c91944760cfc5830b058d17dd3934c
format: sdf
definition:
N22
  Mrv0541 02241213572D          

 23 24  0  0  0  0            999 V2000
    1.0065    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -2.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7209   -2.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -2.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -2.6167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065   -1.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225   -0.5542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370   -0.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8514    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    2.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2804    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1370    2.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.9208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    1.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2920    0.6833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0065    1.0958    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
  3 10  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08234

> <SMILES>
CCC1=NC(N)=NC(N)=C1C#CCC1=CC(OC)=CC=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)

> <INCHI_KEY>
InChIKey=NNFDQABYXZBKRK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.83338835072136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
312.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.7473286063333324

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
312.3663

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.59897449976686

> <JCHEM_PKA_STRONGEST_BASIC>
7.121760711358389

> <JCHEM_POLAR_SURFACE_AREA>
96.28

> <JCHEM_REFRACTIVITY>
89.8965

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08234

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

$$$$


name: N23
definition_checksum: ba828a73c1fdf42cc33de2e6a4796fde
format: sdf
definition:
N23
  Mrv0541 02241213572D          

 20 22  0  0  0  0            999 V2000
   -1.8062   -1.2422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6347   -0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867    0.1778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7742    0.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292    1.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4771    2.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4152    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    0.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8810   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1666   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5479   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -0.5122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9768    0.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6913   -0.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4450   -0.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9970   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5845   -1.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -1.3327    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 10  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08235

> <SMILES>
CC1=C(CCNC(=O)C2=CC=CS2)C2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16N2OS/c1-11-12(13-5-2-3-6-14(13)18-11)8-9-17-16(19)15-7-4-10-20-15/h2-7,10,18H,8-9H2,1H3,(H,17,19)

> <INCHI_KEY>
InChIKey=ACAKNPKRLPMONU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
31.487910180890196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
284.098333834

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.271901187333333

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
284.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.36416091767212

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.153221608591377

> <JCHEM_PKA_STRONGEST_BASIC>
-2.351590609624938

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
82.52680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08235

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(2-methyl-1H-indol-3-yl)ethyl]thiophene-2-carboxamide

$$$$


name: N24
definition_checksum: 3a99c998c20b7791527726f00d09aaec
format: sdf
definition:
N24
  Mrv0541 02241213572D          

 22 24  0  0  0  0            999 V2000
    0.3017    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3017    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    2.0831    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1273    0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0802   -0.8768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8253   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003   -1.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846   -2.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2546   -0.8768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0393   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    0.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6085   -0.1120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4370   -0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6524   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808   -1.9809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1669    1.2470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9331   -0.1268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 22  1  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08236

> <SMILES>
[H][C@]1(SCC(=O)N1C1=CC(Cl)=CC=C1O)C1=CC=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H11BrClNO2S/c16-10-3-1-2-9(6-10)15-18(14(20)8-21-15)12-7-11(17)4-5-13(12)19/h1-7,15,19H,8H2/t15-/m0/s1

> <INCHI_KEY>
InChIKey=KEGQNJITMFBVAC-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.9575483026512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
382.938239645

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H11BrClNO2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.248616251666666

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
384.675

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.60830294454266

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.110443402387439

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1943934949170805

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
88.5478

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08236

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-(3-bromophenyl)-3-(5-chloro-2-hydroxyphenyl)-1,3-thiazolidin-4-one

$$$$


name: N2G
definition_checksum: 5bd2b111c3383c9354910e00f543ed1d
format: sdf
definition:
N2G
  Mrv0541 02241213572D          

 37 41  0  0  0  0            999 V2000
   -3.1725    1.8878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    2.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -1.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -2.8470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -4.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -3.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9239   -0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    0.3524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9239    0.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5913    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    1.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -1.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 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  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  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
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 35  1  1  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  1  0  0  0
 31 37  1  6  0  0  0
 32 33  1  6  0  0  0
 32 36  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08237

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=NC2=C1N=C(NCC1=CC=CC3=C1C=CC=C3)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1

> <INCHI_KEY>
InChIKey=COMPKRGNHXOXMN-GVDBMIGSSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
47.48188994944532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
487.125684595

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22N5O7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-{2-[(naphthalen-1-ylmethyl)amino]-6-oxo-6,9-dihydro-1H-purin-9-yl}oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.981087866658899

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
487.4024

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257719199330349

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1218352355098276

> <JCHEM_PKA_STRONGEST_BASIC>
1.904288809740145

> <JCHEM_POLAR_SURFACE_AREA>
167.53

> <JCHEM_REFRACTIVITY>
119.8207

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-hydroxy-5-{2-[(naphthalen-1-ylmethyl)amino]-6-oxo-1H-purin-9-yl}oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08237

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate)

$$$$


name: N2M
definition_checksum: 3f74fcc4d0f63b944a986c6f922d9c85
format: sdf
definition:
N2M
  Mrv0541 02241213572D          

 15 16  0  0  0  0            999 V2000
   -0.6229   -2.7390    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3374   -3.1515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2104   -3.4535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0354   -2.0245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0916   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8060   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -2.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205   -1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2350   -0.2640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08238

> <SMILES>
NC1=CC=CC2=CC(=CC=C12)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H9NO3S/c11-10-3-1-2-7-6-8(15(12,13)14)4-5-9(7)10/h1-6H,11H2,(H,12,13,14)

> <INCHI_KEY>
InChIKey=UWPJYQYRSWYIGZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.723674329689462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
223.030313849

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H9NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-aminonaphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.81

> <JCHEM_LOGP>
1.091967571267071

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
223.248

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.188718055366758

> <JCHEM_PKA_STRONGEST_BASIC>
3.5837172333130196

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
57.83110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-aminonaphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08238

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-NAPHTALENE-2-MONOSULFONATE

$$$$


name: N2T
definition_checksum: 36fc09ef9e304bee8706a4710423ff25
format: sdf
definition:
N2T
  Mrv0541 02241213572D          

 30 33  0  0  0  0            999 V2000
    1.7096   -2.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247   -2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5603   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808   -1.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5301   -2.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0046    0.0980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    0.5830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3303    0.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    1.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    2.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3773    1.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7892    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023   -0.1990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1869    0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163   -0.5141    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3741   -3.5288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9607    1.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000   -0.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308   -1.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3584    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5846   -0.2412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1431    1.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7562    0.5658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1426    0.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 30  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08239

> <SMILES>
[H][C@]1(C=C(CN1C(=O)N(C)C1CCNCC1)C1=CC(F)=CC=C1F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25F2N3O/c1-27(19-9-11-26-12-10-19)23(29)28-15-17(20-14-18(24)7-8-21(20)25)13-22(28)16-5-3-2-4-6-16/h2-8,13-14,19,22,26H,9-12,15H2,1H3/t22-/m0/s1

> <INCHI_KEY>
InChIKey=NKLVBHMAIMEVEH-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.29299385540644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
397.196568847

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H25F2N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.115861958333334

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MASS>
397.4609

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.028934700888502

> <JCHEM_POLAR_SURFACE_AREA>
35.58

> <JCHEM_REFRACTIVITY>
110.32799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N-methyl-2-phenyl-N-(piperidin-4-yl)-2,5-dihydropyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08239

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-(2,5-DIFLUOROPHENYL)-N-METHYL-2-PHENYL-N-PIPERIDIN-4-YL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE

$$$$


name: N3P
definition_checksum: 3e2a24bd78ba09799d2a424f3ac7f2e8
format: sdf
definition:
N3P
  Mrv0541 02241213572D          

 25 27  0  0  0  0            999 V2000
   -1.0792   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -3.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3510   -1.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -2.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076   -2.5355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -1.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681   -4.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181   -4.5980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -5.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -3.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   -0.8855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4931   -4.5980    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3 12  2  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 16  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  2  0  0  0  0
 10 15  1  0  0  0  0
 11 19  2  0  0  0  0
 11 15  1  0  0  0  0
 11 18  1  0  0  0  0
 12 24  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 16 17  1  0  0  0  0
 20 25  2  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08240

> <SMILES>
OP(O)(=O)OC1=C(C=C2C=CC=CC2=C1)C(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13ClNO5P/c18-13-5-7-14(8-6-13)19-17(20)15-9-11-3-1-2-4-12(11)10-16(15)24-25(21,22)23/h1-10H,(H,19,20)(H2,21,22,23)

> <INCHI_KEY>
InChIKey=RQAQWBFHPMSXKR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.53873305149505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
377.02198675

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13ClNO5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.701221587333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
377.716

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.712982585629681

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7435991804527697

> <JCHEM_PKA_STRONGEST_BASIC>
-4.380766899993116

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
95.7003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(4-chlorophenyl)carbamoyl]naphthalen-2-yl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08240

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-CHLOROPHENYL)-3-(PHOSPHONOOXY)NAPHTHALENE-2-CARBOXAMIDE

$$$$


name: N41
definition_checksum: 7db0354e03ca7d22920a3e62bcb9c26f
format: sdf
definition:
N41
  Mrv0541 02241213572D          

 27 30  0  0  0  0            999 V2000
    1.0930    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -1.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -2.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -3.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -4.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -3.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0504   -2.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    3.7356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    3.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    4.9731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    0.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785   -1.2144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -0.2319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206    1.1030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360    0.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    1.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    1.2606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    2.0856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    2.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    4.5606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    4.9731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 12 23  1  0  0  0  0
 13 25  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
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 26  2  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08241

> <SMILES>
NC(=O)C1=CC=C(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N6O2/c20-16(26)13-6-8-14(9-7-13)23-19-24-17-15(21-11-22-17)18(25-19)27-10-12-4-2-1-3-5-12/h6-9,11-12H,1-5,10H2,(H2,20,26)(H2,21,22,23,24,25)

> <INCHI_KEY>
InChIKey=RUUOIINPNMNPIU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.055419651403135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
366.180423978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N6O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.223877318333334

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MASS>
366.417

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.90874327623236

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.951792651972172

> <JCHEM_PKA_STRONGEST_BASIC>
2.377645075664547

> <JCHEM_POLAR_SURFACE_AREA>
118.81

> <JCHEM_REFRACTIVITY>
101.6177

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08241

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)--BENZAMIDE

$$$$


name: N4D
definition_checksum: d47a421ec8d6fdcbd1bec8019dc7f4ba
format: sdf
definition:
N4D
  Mrv0541 02241213572D          

 27 30  0  0  0  0            999 V2000
    0.2127   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127   -1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7851   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    0.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657    3.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3177    3.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -2.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038    2.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -1.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009   -0.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    1.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2558    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4858    0.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018    1.4660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2127    0.2285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    1.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -1.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0706   -1.4215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3561   -0.1840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  2  0  0  0  0
  3  8  2  0  0  0  0
  3 23  1  0  0  0  0
  3 25  1  0  0  0  0
  4  8  1  0  0  0  0
  4 22  2  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 15 20  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08242

> <SMILES>
CNC(=O)C1=CC(NC2=C3C=NN(C3=NC=N2)C2=CC=CC=C2)=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25)

> <INCHI_KEY>
InChIKey=OYTBZXSFNNAVKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.884345182279745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
358.154209228

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
3.1440149523333334

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
358.3965

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.802387861160636

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.735503305961473

> <JCHEM_PKA_STRONGEST_BASIC>
5.491034929369921

> <JCHEM_POLAR_SURFACE_AREA>
84.72999999999999

> <JCHEM_REFRACTIVITY>
105.1803

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,4-dimethyl-3-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08242

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide

$$$$


name: N4T
definition_checksum: db5bf0337c6253a3ad3844ade9d8b14a
format: sdf
definition:
N4T
  Mrv0541 02241213572D          

 28 31  0  0  0  0            999 V2000
    1.0624   -2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7269   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -1.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3678   -2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8763   -0.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0693   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0170    0.4791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7367    0.8146    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2888    0.2015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952    2.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4667    2.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2513    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8644    2.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    1.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4459    0.4791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4459   -0.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5172   -0.6854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -3.3552    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    1.7166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0334   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1604    0.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8584   -1.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2829    1.1821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9402    0.1871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  1  0  0  0
 19 28  1  1  0  0  0
 20 24  1  0  0  0  0
 20 26  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08244

> <SMILES>
[H][C@](N)(C1CC1)C(=O)N1CC(=C[C@@]1([H])C1=CC=CC=C1)C1=CC(F)=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C21H20F2N2O/c22-16-8-9-18(23)17(11-16)15-10-19(13-4-2-1-3-5-13)25(12-15)21(26)20(24)14-6-7-14/h1-5,8-11,14,19-20H,6-7,12,24H2/t19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=VCOUEHUEFUDZIS-PMACEKPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
36.477333701584364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
354.154369682

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20F2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydro-1H-pyrrol-1-yl]ethan-1-one

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.4267008893333335

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
354.3931

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.489478638507917

> <JCHEM_POLAR_SURFACE_AREA>
46.33

> <JCHEM_REFRACTIVITY>
96.7485

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-2-cyclopropyl-1-[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08244

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-CYCLOPROPYL-2-[(2S)-4-(2,5-DIFLUOROPHENYL)-2-PHENYL-2,5-DIHYDRO-1H-PYRROL-1-YL]-2-OXOETHANAMINE

$$$$


name: N5I
definition_checksum: dc7e20463cc3440f67f9534bac214056
format: sdf
definition:
N5I
  Mrv0541 02241213572D          

 27 29  0  0  0  0            999 V2000
   -1.9978   -2.5285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    3.9288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    3.1038    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6004    2.6913    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.1714    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    3.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    2.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1714    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    1.4538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    1.6113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729    2.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9579    2.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.8267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0817    0.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -0.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7029   -0.5082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9579   -1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1878    0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7491   -0.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6629   -1.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -2.0436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153   -1.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8454   -2.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    0.9181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6020    0.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2900   -0.9211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  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  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  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
 14 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 19  1  0  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
 16 20  1  1  0  0  0
 16 26  1  6  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 27  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
M  CHG  2   3   1   4  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08245

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=CC2=CC(=CC=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N2O8P/c16-11-6-13(23-12(11)7-22-24(19,20)21)14-4-3-8-5-9(15(17)18)1-2-10(8)14/h1-5,11-13,16H,6-7H2,(H2,19,20,21)/t11-,12+,13+/m0/s1

> <INCHI_KEY>
InChIKey=FQCJFJRLZCIFHB-YNEHKIRRSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
31.927884406063388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
358.056601978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H15N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-(5-nitro-1H-indol-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
1.2291128883333338

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MASS>
358.2406

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257785941590605

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2319686192912593

> <JCHEM_PKA_STRONGEST_BASIC>
-3.244698302823158

> <JCHEM_POLAR_SURFACE_AREA>
146.97

> <JCHEM_REFRACTIVITY>
80.42769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-hydroxy-5-(5-nitroindol-1-yl)oxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08245

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-NITRO-1H-INDOLE

$$$$


name: N5T
definition_checksum: 8308de8ed683f09f7e7e8ea726f33ece
format: sdf
definition:
N5T
  Mrv0541 02241213582D          

 25 27  0  0  0  0            999 V2000
    1.4929   -2.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -2.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435   -1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6489   -1.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3134   -2.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    0.0470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    0.5319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1136    0.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    1.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2684    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4461    3.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1606    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4475   -1.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4037    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1775    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -0.5652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -3.5799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0742    0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 24  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 25  1  1  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08246

> <SMILES>
[H][C@]1(C=C(CN1C(=O)N(C)C)C1=CC(F)=CC=C1F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18F2N2O/c1-22(2)19(24)23-12-14(16-11-15(20)8-9-17(16)21)10-18(23)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3/t18-/m0/s1

> <INCHI_KEY>
InChIKey=WFFMEXQHWXEKBV-SFHVURJKSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50185825259325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
328.138719618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18F2N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.4721037686666665

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
328.3558

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7733383728752194

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
90.1716

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2,5-dihydropyrrole-1-carboxamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08246

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIMETHYL-2-PHENYL-2,5-DIHYDRO-1H-PYRROLE-1-CARBOXAMIDE

$$$$


name: N69
definition_checksum: f979147d5864cc44187e79464e25d1b8
format: sdf
definition:
N69
  Mrv0541 02241213582D          

 21 23  0  0  0  0            999 V2000
    2.0302    2.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157    1.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    2.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    2.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    2.3739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    1.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    2.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6203    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    1.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8978    1.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013    0.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -0.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -1.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -1.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0302   -2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3157   -2.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6013   -1.5935    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
  3 13  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  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08247

> <SMILES>
CC(C)C1=NC2=C(OCC3CCCCC3)N=C(N)N=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O/c1-9(2)12-17-11-13(18-12)19-15(16)20-14(11)21-8-10-6-4-3-5-7-10/h9-10H,3-8H2,1-2H3,(H3,16,17,18,19,20)

> <INCHI_KEY>
InChIKey=JABXNQUXGJTKRO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.97632905969169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
289.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylmethoxy)-8-(propan-2-yl)-9H-purin-2-amine

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.4709721506666664

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MASS>
289.376

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.062714930152477

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.327631369663385

> <JCHEM_PKA_STRONGEST_BASIC>
3.6546781313779935

> <JCHEM_POLAR_SURFACE_AREA>
89.71000000000001

> <JCHEM_REFRACTIVITY>
82.3956

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(cyclohexylmethoxy)-8-isopropyl-9H-purin-2-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08247

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(CYCLOHEXYLMETHOXY)-8-ISOPROPYL-9H-PURIN-2-AMINE

$$$$


name: N76
definition_checksum: 9776b7db3ad42362553016fd21e0429b
format: sdf
definition:
N76
  Mrv0541 02241213582D          

 28 31  0  0  0  0            999 V2000
    0.1009    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5975    0.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -2.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -4.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0425   -2.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    3.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8154    2.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    4.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -0.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280   -0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    1.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    0.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135    1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2444    3.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569    2.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8319    4.4145    0.0000 O   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
  1 23  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08248

> <SMILES>
NS(=O)(=O)C1=CC=CC(NC2=NC(OCC3CCCCC3)=C3N=CNC3=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)14-8-4-7-13(9-14)22-18-23-16-15(20-11-21-16)17(24-18)27-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,19,25,26)(H2,20,21,22,23,24)

> <INCHI_KEY>
InChIKey=BKDUVKJYBJDZQW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.02653005351968

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
402.14740929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.9792677936666663

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
402.471

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.259704069969453

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.929734577516882

> <JCHEM_PKA_STRONGEST_BASIC>
2.3786616950237964

> <JCHEM_POLAR_SURFACE_AREA>
135.88

> <JCHEM_REFRACTIVITY>
104.69720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[6-(cyclohexylmethoxy)-9H-purin-2-yl]amino}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08248

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(6-CYCLOHEXYLMETHOXY-9H-PURIN-2-YLAMINO)-BENZENESULFONAMIDE

$$$$


name: N8E
definition_checksum: fe38100018fe08705fe675a3abe5d327
format: sdf
definition:
N8E
  Mrv0541 02241213582D          

 24 23  0  0  0  0            999 V2000
   -7.7137   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9992    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2847   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5701    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8556   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4266   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975   -0.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2830    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461    0.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897   -0.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0041    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7187   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4332    0.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1477   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5768   -0.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2913    0.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0058   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    0.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08249

> <SMILES>
CCCCCCCCOCCOCCOCCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C18H38O6/c1-2-3-4-5-6-7-9-20-11-13-22-15-17-24-18-16-23-14-12-21-10-8-19/h19H,2-18H2,1H3

> <INCHI_KEY>
InChIKey=MJELOWOAIAAUJT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.30774077312739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
350.266838948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H38O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
2.348719064333333

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
350.4907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121155523152112

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741732653

> <JCHEM_POLAR_SURFACE_AREA>
66.38000000000001

> <JCHEM_REFRACTIVITY>
95.7564

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08249

> <DRUG_GROUPS>
experimental

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

$$$$


name: N9H
definition_checksum: a6e24a2432a65b1c2fa44a164d6c5c59
format: sdf
definition:
N9H
  Mrv0541 02241213582D          

 28 30  0  0  0  0            999 V2000
    3.8966   -0.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    0.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4551    1.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7143    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4594   -0.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -0.7842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794    0.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0469    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293   -0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6924   -0.9446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5012   -1.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467   -0.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836    0.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749    0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1494   -1.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6710   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1560   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -2.2053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0574    1.6143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5097   -0.5938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    1.3949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9764   -1.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4907    2.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2440    2.7895    0.0000 N   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 23  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 24  1  1  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 26  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08250

> <SMILES>
CCNC(=O)N1N=C(C[C@@]1(CCCN)C1=CC=CC=C1)C1=C(F)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1

> <INCHI_KEY>
InChIKey=OQMVLDZJPRSNOG-NRFANRHFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3659132392225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
386.19181782

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24F2N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxamide

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
3.1368131656666662

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
386.4383

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.458076471733452

> <JCHEM_PKA_STRONGEST_BASIC>
9.902847436934884

> <JCHEM_POLAR_SURFACE_AREA>
70.72

> <JCHEM_REFRACTIVITY>
104.8078

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.96e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08250

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-5-(3-AMINOPROPYL)-3-(2,5-DIFLUOROPHENYL)-N-ETHYL-5-PHENYL-4,5-DIHYDRO-1H-PYRAZOLE-1-CARBOXAMIDE

$$$$


name: NA4
definition_checksum: 99a6275e72c8725ad99790e7566f590a
format: sdf
definition:
NA4
  Mrv0541 02241213582D          

 26 27  0  0  0  0            999 V2000
   -0.2451    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9595    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2451    1.7645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4694    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8983    0.5270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.1145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3273    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3273   -1.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562    0.5270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0418   -0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3885   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1030   -0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8174   -1.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5319   -0.7105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  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  2  0  0  0  0
  7  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  6  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08251

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=JNRAPROKLOUIRA-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
33.48475524485439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
342.08518619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.13159164184510044

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
342.3029

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.292552243987135

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7025427639415605

> <JCHEM_PKA_STRONGEST_BASIC>
2.915999322847862

> <JCHEM_POLAR_SURFACE_AREA>
133.66

> <JCHEM_REFRACTIVITY>
85.9571

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(5-{[(2S)-1-carboxy-3-oxopropan-2-yl]carbamoyl}pyridin-3-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08251

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID

$$$$


name: NAB
definition_checksum: 580e383d32572c4c2cb3201ddb743c88
format: sdf
definition:
NAB
  Mrv0541 02241213582D          

 22 24  0  0  0  0            999 V2000
   -1.0835   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -2.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7980   -1.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    2.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7744    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599    0.6163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    1.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0835   -0.6212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690   -0.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -1.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    3.0913    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 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08252

> <SMILES>
OC(=O)C1=CC=CC=C1\N=N\C1=C2C=CC=CC2=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+

> <INCHI_KEY>
InChIKey=SXAUIPSOPPASFY-VHEBQXMUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.21129049859337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
292.08479226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.722633832333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MASS>
292.2888

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.063089313191185

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.357102603830276

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18306445164258645

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
86.06430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08252

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID

$$$$


name: NAM
definition_checksum: 3ebcc167728183dc043a2193bc5e4cc2
format: sdf
definition:
NAM
  Mrv0541 02241213582D          

 17 18  0  0  0  0            999 V2000
   -1.6484   -0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -1.1096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2194   -0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -1.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484   -2.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9240    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    0.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9339   -0.5257    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 17  1  6  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  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  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08253

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O/c14-12(13(15)16)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8,14H2,(H2,15,16)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=DGFMSNJYBBNHCX-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.022604727421445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
214.11061308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14N2O

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.260149196

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
214.2631

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.454797996416257

> <JCHEM_PKA_STRONGEST_BASIC>
7.985279053702824

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
63.38870000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08253

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
NAM NAPTHYLAMINOALANINE

$$$$


name: NAS
definition_checksum: 5c77f32a4725997435f65ae85bc05af8
format: sdf
definition:
NAS
  Mrv0541 02241213582D          

 14 15  0  0  0  0            999 V2000
   -1.7316   -0.7367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461   -1.1492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191   -1.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1441   -0.0222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0171    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3026    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263    0.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118   -0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4118    0.5008    0.0000 C   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  6  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 14  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08254

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O3S/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,11,12,13)

> <INCHI_KEY>
InChIKey=KVBGVZZKJNLNJU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.28599533189407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.019414812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
2.143629289333333

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
208.234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.8054580956544344

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
53.13070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08254

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-NAPHTHALENESULFONIC ACID

$$$$


name: NB1
definition_checksum: 08277a9020c2ec853728badae86bbc4d
format: sdf
definition:
NB1
  Mrv0541 02241213582D          

 21 22  0  0  0  0            999 V2000
    0.3846   -1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3846   -0.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0991    0.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8135   -0.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8135   -1.1322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5280   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -1.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    0.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  4 20  1  1  0  0  0
  5  6  1  1  0  0  0
  5 13  1  0  0  0  0
  5 21  1  6  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08255

> <SMILES>
[H][C@]12O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(CCC)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
InChIKey=QWOPEBCGKASVQP-QXOHVQIXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.235639552771392

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
247.087828727

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H17NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.22480399699999987

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MASS>
247.311

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.103517991157599

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.806539075795772

> <JCHEM_PKA_STRONGEST_BASIC>
2.3808979429147406

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
59.532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL

$$$$


name: NC3
definition_checksum: 5a00178efac5ae266b9c23a9d77cf3ad
format: sdf
definition:
NC3
  Mrv0541 02241213582D          

 14 14  0  0  0  0            999 V2000
   -1.1332   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -0.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0102   -0.5588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7247   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1537   -0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2958    0.6787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392   -1.3838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476   -0.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621   -0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5621    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8476    1.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08256

> <SMILES>
OC(=O)CNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H16N2O3/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h7H,1-6H2,(H,12,13)(H2,10,11,14)

> <INCHI_KEY>
InChIKey=NVORCMBCUHQRDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.98221192813616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
200.116092388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H16N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(cyclohexylcarbamoyl)amino]acetic acid

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.36077210966666673

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
200.2349

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.091795095145802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.13974029503144

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6349952795470317

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
50.0348

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(cyclohexylcarbamoyl)amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08256

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(CYCLOHEXYLAMINO)CARBONYL]GLYCINE

$$$$


name: NC4
definition_checksum: a964fd0a553a8859f9708b130ca15ec2
format: sdf
definition:
NC4
  Mrv0541 02241213582D          

 16 16  0  0  0  0            999 V2000
   -1.7601   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0457   -0.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.5050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0977   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8122   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5267   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9556   -0.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    0.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2412   -1.3300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746   -0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891   -0.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1891    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4746    1.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601    0.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08257

> <SMILES>
OC(=O)CCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C11H20N2O3/c14-10(15)7-4-8-12-11(16)13-9-5-2-1-3-6-9/h9H,1-8H2,(H,14,15)(H2,12,13,16)

> <INCHI_KEY>
InChIKey=WSVFRGGLURJIMG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.2350672855432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
228.147392516

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H20N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(cyclohexylcarbamoyl)amino]butanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
0.8864460509999996

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MASS>
228.2881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.203007105255494

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.318813796032799

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6166221490133207

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
59.489200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(cyclohexylcarbamoyl)amino]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08257

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}BUTANOIC ACID

$$$$


name: NC6
definition_checksum: 9110b185d70a1f1bbff8c978365a4f65
format: sdf
definition:
NC6
  Mrv0541 02241213582D          

 18 18  0  0  0  0            999 V2000
   -2.4065   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919   -0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2629   -0.4659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4516   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1662   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8806   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5952   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3097   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    0.7717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388   -0.0534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0242   -1.2910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210   -0.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355   -0.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8355    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4065    0.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  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
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08258

> <SMILES>
OC(=O)CCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H24N2O3/c16-12(17)9-5-2-6-10-14-13(18)15-11-7-3-1-4-8-11/h11H,1-10H2,(H,16,17)(H2,14,15,18)

> <INCHI_KEY>
InChIKey=KFTVEPYSUSWBRD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.507247070326788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
256.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(cyclohexylcarbamoyl)amino]hexanoic acid

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.7755833809999992

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
256.3413

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.300122922443151

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.393950347978956

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6160151850180186

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
68.6912

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(cyclohexylcarbamoyl)amino]hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08258

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEXANOIC ACID

$$$$


name: NC7
definition_checksum: 8517b3ca9b526ef41c249885dd72e13c
format: sdf
definition:
NC7
  Mrv0541 02241213582D          

 19 19  0  0  0  0            999 V2000
   -2.7264   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0118   -0.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5828   -0.4895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2753   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973    0.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1334   -0.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    0.7481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554   -0.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1554    0.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7264    0.7481    0.0000 C   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
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08259

> <SMILES>
OC(=O)CCCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H26N2O3/c17-13(18)10-6-1-2-7-11-15-14(19)16-12-8-4-3-5-9-12/h12H,1-11H2,(H,17,18)(H2,15,16,19)

> <INCHI_KEY>
InChIKey=GYTIWWDVOFXKPF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.609223667166123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.194342708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H26N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(cyclohexylcarbamoyl)amino]heptanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.220152046

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
270.3678

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.340889328327805

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.485570209305397

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6160151258550813

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
73.2922

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(cyclohexylcarbamoyl)amino]heptanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08259

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
7-{[(CYCLOHEXYLAMINO)CARBONYL]AMINO}HEPTANOIC ACID

$$$$


name: NCW
definition_checksum: 6a759efbccc6ae6fa4d6a07c58c5b18a
format: sdf
definition:
NCW
  Mrv0541 02241213582D          

 27 28  0  0  0  0            999 V2000
    0.9435    0.5631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -1.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4456   -1.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0928   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -2.1647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0159   -2.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.7361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -1.7361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3048   -0.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122    2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -0.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.2037    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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 25  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 26  1  1  0  0  0
  9 10  1  6  0  0  0
  9 13  1  0  0  0  0
  9 27  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  6  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>
DB08260

> <SMILES>
[H][C@@]12CO[C@@]([H])(N1C(=S)NCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1

> <INCHI_KEY>
InChIKey=LFSNQOFOMJLHIW-MEBFFEOJSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35006209799954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
332.176978084

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.4038525136666657

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MASS>
332.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.363624536045744

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.492902967887552

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9778024004102526

> <JCHEM_POLAR_SURFACE_AREA>
85.19000000000001

> <JCHEM_REFRACTIVITY>
87.502

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

$$$$


name: NCZ
definition_checksum: 533310e0d5d8bd4a4d3d5380f7fa7196
format: sdf
definition:
NCZ
  Mrv0541 02241213582D          

 27 29  0  0  0  0            999 V2000
   -0.8834    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689    1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455    0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5455   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1689   -0.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -0.6925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2600   -1.5175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9274   -2.0024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6725   -2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -2.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -2.0024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1921   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121   -1.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    1.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5979    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    0.5450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834    3.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7803   -1.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5012   -1.4257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  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
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 26  1  1  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 27  1  1  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08261

> <SMILES>
[H][C@]1(O)C=C[C@@]([H])(O)[C@]1([H])OC(=O)C1=C(O)C=CC2=C(C)C=C(OC)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O6/c1-9-7-10(23-2)8-12-11(9)3-4-13(19)16(12)18(22)24-17-14(20)5-6-15(17)21/h3-8,14-15,17,19-21H,1-2H3/t14-,15+,17+

> <INCHI_KEY>
InChIKey=XILHLKXLRFUQFI-QLPKVWCKSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.77562240213258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
330.110338308

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.823172254666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MASS>
330.3319

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.400040900824916

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50317050710253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.366972252754774

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
87.9636

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5S)-2,5-dihydroxycyclopent-3-en-1-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08261

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-HYDROXY-7-METHOXY-5-METHYL-NAPHTHALENE-1-CARBOXYLIC ACID MESO-2,5-DIHYDROXY-CYCLOPENT-3-ENYL ESTER

$$$$


name: NDD
definition_checksum: 4ae67d8deb2feb63d0d0f894906b944f
format: sdf
definition:
NDD
  Mrv0541 02241213582D          

 16 17  0  0  0  0            999 V2000
   -0.7145   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.4123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08262

> <SMILES>
OC(=O)C1=CC2=CC=C(C=C2C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H8O4/c13-11(14)9-3-1-7-5-10(12(15)16)4-2-8(7)6-9/h1-6H,(H,13,14)(H,15,16)

> <INCHI_KEY>
InChIKey=RXOHFPCZGPKIRD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.24491889024366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
216.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-2,6-dicarboxylic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.2778883886666663

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
216.1895

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.29101008011228

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.686706032842609

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
57.02060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthalene-2,6-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08262

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,6-DICARBOXYNAPHTHALENE

$$$$


name: NDF
definition_checksum: f9dab5f24953c478729e499f0ba8bd61
format: sdf
definition:
NDF
  Mrv0541 02241213582D          

 18 18  0  0  0  0            999 V2000
   -1.1808   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058   -1.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4183   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0058    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    0.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0567   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    0.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0567    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7683    0.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4692    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    0.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7067    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317    0.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    1.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9442    0.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1147    0.0986    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
  8 12  1  1  0  0  0
  8 18  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08263

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO5/c13-9(11(16)17)12-8(10(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,12,13)(H,14,15)(H,16,17)/t8-/m1/s1

> <INCHI_KEY>
InChIKey=ULQWGBCNOHBNDB-MRVPVSSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54165710961225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
237.063722467

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H11NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(carboxyformamido)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.8560558009999999

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MASS>
237.2087

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7797388828596015

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.788226895215152

> <JCHEM_PKA_STRONGEST_BASIC>
-6.313993349777395

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
56.35500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(carboxyformamido)-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08263

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(CARBOXYCARBONYL)-D-PHENYLALANINE

$$$$


name: NDH
definition_checksum: 2700f062280bad08fbfae9eee8e94bf0
format: sdf
definition:
NDH
  Mrv0541 02241213582D          

 14 15  0  0  0  0            999 V2000
   -0.4602    1.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602    0.6282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1747    0.2157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8891    0.6282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1747   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4602   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687    0.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9687   -1.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    0.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0353    0.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3744    0.7644    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  8  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 14  1  1  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08264

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c11-9-6-5-7-3-1-2-4-8(7)10(9)12/h1-6,9-12H/t9-,10+/m0/s1

> <INCHI_KEY>
InChIKey=QPUHWUSUBHNZCG-VHSXEESVSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.888569251050434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
162.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S)-1,2-dihydronaphthalene-1,2-diol

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.9964711513333333

> <ALOGPS_LOGS>
-0.86

> <JCHEM_MASS>
162.1852

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.72139267788548

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.200535653234656

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3681565168836514

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
47.37980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S)-1,2-dihydronaphthalene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08264

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R, 2S)-CIS 1,2 DIHYDROXY-1,2-DIHYDRONAPHTHALENE

$$$$


name: NDT
definition_checksum: 77524655f45dd4219be9296cf40227ff
format: sdf
definition:
NDT
  Mrv0541 02241213582D          

 21 23  0  0  0  0            999 V2000
   -1.6276   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -1.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -1.5210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1987   -0.6960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -0.2835    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132    0.5415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -0.2835    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9283   -0.9979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    0.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2303    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    0.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9447   -0.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08265

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N1N=CC2=C(C=CC=C2)B1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3

> <INCHI_KEY>
InChIKey=UQIDNSKBUXCODH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.49923553845484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.073993448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H13BN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-methylbenzene)sulfonyl]-1,2-dihydro-2,3,1-benzodiazaborinin-1-ol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.9176

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MASS>
300.141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.760859605274241

> <JCHEM_PKA_STRONGEST_BASIC>
2.0826607872731375

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
76.6992

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylbenzenesulfonyl)-2,3,1-benzodiazaborinin-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08265

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

$$$$


name: NE6
definition_checksum: 524c0a9872fa099a05c2f624df19ca25
format: sdf
definition:
NE6
  Mrv0541 02241213582D          

 32 32  0  0  0  0            999 V2000
    0.7280   -0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0135    0.5666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7009   -0.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1569   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8714   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5859   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293   -1.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -3.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4154   -0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1299    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8444    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5588    1.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2733    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878    0.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022    0.5666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148   -1.4959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7293   -2.7334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4438   -1.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    1.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7009    1.8041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4922    0.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1569   -0.0870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  4  2  0  0  0  0
  3  2  1  0  0  0  0
  3 31  1  1  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  6  0  0  0
  8  9  1  6  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 26  2  0  0  0  0
 14 27  1  0  0  0  0
  3 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28 14  2  0  0  0  0
 29  5  2  0  0  0  0
 30 16  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08266

> <SMILES>
[H][C@@](C)(CCC\C=N\C(=O)OC)C1=CC(=O)[C@@]([H])(C(=O)C(\C)=C\C=C(/C)CCC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO6/c1-6-9-15(2)11-12-17(4)21(26)20-18(25)14-19(30-22(20)27)16(3)10-7-8-13-24-23(28)29-5/h11-14,16,20H,6-10H2,1-5H3/b15-11+,17-12+,24-13+/t16-,20+/m1/s1

> <INCHI_KEY>
InChIKey=LTDLIPXLSBMTFP-HQCMHGIWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
45.48876472764006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
417.215137729

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H31NO6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[(1E,5R)-5-[(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl]hexylidene]carbamate

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.544198174666667

> <ALOGPS_LOGS>
-5.38

> <JCHEM_MASS>
417.4953

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9816561843357561

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4772881444306325

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
116.40009999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(1E,5R)-5-[(5S)-5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4,6-dioxo-5H-pyran-2-yl]hexylidene]carbamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08266

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl [(1E,5R)-5-{(3S)-3-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-2,4-dioxo-3,4-dihydro-2H-pyran-6-yl}hexylidene]carbamate

$$$$


name: NE8
definition_checksum: 1082da90c70c0b8c2ff99055476c6930
format: sdf
definition:
NE8
  Mrv0541 02241213582D          

 23 26  0  0  0  0            999 V2000
   -0.7130    0.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -0.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8593   -0.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1449   -1.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -2.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -1.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -2.0115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826   -1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976   -0.6766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130   -0.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    1.5434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    3.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  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
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08267

> <SMILES>
NC1=NC2=C(C=C3NC=NC3=C2CCC2=CC=CC=C2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15N5O/c18-17-21-14-11(7-6-10-4-2-1-3-5-10)15-13(19-9-20-15)8-12(14)16(23)22-17/h1-5,8-9H,6-7H2,(H,19,20)(H3,18,21,22,23)

> <INCHI_KEY>
InChIKey=PBZAIUVFRISTSZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31181673265603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
305.127660127

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H15N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4-(2-phenylethyl)-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.3196825093333335

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
305.3339

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.7079567848935

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.094592566620248

> <JCHEM_PKA_STRONGEST_BASIC>
4.185916776432414

> <JCHEM_POLAR_SURFACE_AREA>
96.15999999999998

> <JCHEM_REFRACTIVITY>
89.43740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-4-(2-phenylethyl)-1H,7H-imidazo[4,5-g]quinazolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08267

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-AMINO-4-(2-PHENYLETHYL)-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

$$$$


name: NEZ
definition_checksum: 07179fc8705096d0d0b6ab57952d1ecb
format: sdf
definition:
NEZ
  Mrv0541 02241213582D          

 24 27  0  0  0  0            999 V2000
   -0.0008   -0.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -0.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -0.8383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571   -0.8383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282   -3.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -2.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -2.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -2.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848   -1.6633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4999   -0.9959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    0.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    1.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4297    2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    2.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152    3.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  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
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08268

> <SMILES>
CC1=CC=C(CCC2=C3N=CNC3=CC3=C2N=C(N)NC3=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N5O/c1-10-2-4-11(5-3-10)6-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H3,19,22,23,24)

> <INCHI_KEY>
InChIKey=SPVJRTJUEVXOMS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.60419668564039

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
319.143310191

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-amino-4-[2-(4-methylphenyl)ethyl]-1H,7H,8H-imidazo[4,5-g]quinazolin-8-one

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.833103898666667

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
319.3605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707977727348759

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.094608513405413

> <JCHEM_PKA_STRONGEST_BASIC>
4.074399251364232

> <JCHEM_POLAR_SURFACE_AREA>
96.15999999999998

> <JCHEM_REFRACTIVITY>
94.4786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-amino-4-[2-(4-methylphenyl)ethyl]-1H,7H-imidazo[4,5-g]quinazolin-8-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08268

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-AMINO-4-[2-(4-METHYLPHENYL)ETHYL]-1,7-DIHYDRO-8H-IMIDAZO[4,5-G]QUINAZOLIN-8-ONE

$$$$


name: NFT
definition_checksum: 5ca37776634039b2cbf37b581f627e58
format: sdf
definition:
NFT
  Mrv0541 02241213582D          

 35 36  0  0  0  0            999 V2000
   -1.3767    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0523   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -1.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4812   -2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6562   -2.3441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -3.1691    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062   -2.3441    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -1.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -1.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -1.5191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9102   -2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -2.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -3.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -1.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246   -0.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911   -0.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8056    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767    0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5201    1.3684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2345    1.7809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076    2.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9326    0.6539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7680   -1.5191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825   -1.1066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755   -1.8111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -0.9352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 23  2  0  0  0  0
  1 27  1  0  0  0  0
  2  6  2  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  7  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
  8 15  1  1  0  0  0
  8 34  1  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 32  1  0  0  0  0
 16 15  1  6  0  0  0
 16 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  2  0  0  0  0
 28 31  2  0  0  0  0
 28 30  2  0  0  0  0
 28 29  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08270

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H29F3N4O3S/c1-14(2)13-19(21(30)28-12-11-26)29-20(22(23,24)25)17-5-3-15(4-6-17)16-7-9-18(10-8-16)33(27,31)32/h3-10,14,19-20,29H,11-13,26H2,1-2H3,(H,28,30)(H2,27,31,32)/t19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=QPXXBNKMAHUXBB-PMACEKPBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.33535737132128

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
486.191246119

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29F3N4O3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.496031977084961

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MASS>
486.551

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.204988048616592

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.27602492872869

> <JCHEM_PKA_STRONGEST_BASIC>
9.128104748678705

> <JCHEM_POLAR_SURFACE_AREA>
127.30999999999999

> <JCHEM_REFRACTIVITY>
120.64119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(2-aminoethyl)-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-[4-(4-sulfamoylphenyl)phenyl]ethyl]amino}pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08270

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-AMINOETHYL)-N~2~-{(1S)-1-[4'-(AMINOSULFONYL)BIPHENYL-4-YL]-2,2,2-TRIFLUOROETHYL}-L-LEUCINAMIDE

$$$$


name: NGH
definition_checksum: 12aa1e69af7060750299c6453abfbdf2
format: sdf
definition:
NGH
  Mrv0541 02241213592D          

 21 21  0  0  0  0            999 V2000
    0.1931   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -1.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2194   -0.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -3.1359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821   -3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931   -0.2778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9077   -0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5213    0.1347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6056    0.4367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1931    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    1.1512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4307    1.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    1.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0445    1.8657    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
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08271

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)CC(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O5S/c1-10(2)8-15(9-13(16)14-17)21(18,19)12-6-4-11(20-3)5-7-12/h4-7,10,17H,8-9H2,1-3H3,(H,14,16)

> <INCHI_KEY>
InChIKey=JIRXORZYIXSWOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.455514571363373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
316.10929245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H20N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-[N-(2-methylpropyl)(4-methoxybenzene)sulfonamido]acetamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.7811195946666658

> <ALOGPS_LOGS>
-2.74

> <JCHEM_MASS>
316.373

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.8489966506109

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.742830807476128

> <JCHEM_PKA_STRONGEST_BASIC>
-4.849620907905382

> <JCHEM_POLAR_SURFACE_AREA>
95.94

> <JCHEM_REFRACTIVITY>
77.88810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-2-[N-(2-methylpropyl)(4-methoxybenzene)sulfonamido]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08271

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ISOBUTYL-N-[4-METHOXYPHENYLSULFONYL]GLYCYL HYDROXAMIC ACID

$$$$


name: NHL
definition_checksum: 7cd3a2c3e184f4e0723f7f6b1b1e064d
format: sdf
definition:
NHL
  Mrv0541 02241213592D          

 23 24  0  0  0  0            999 V2000
   -2.0786   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -2.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1411   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3161   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9036   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411   -2.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.4089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8411   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286    0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661   -0.6944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964   -1.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8089   -0.6944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3964    0.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6339   -0.6944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -1.4089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464    0.0201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -1.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -0.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  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  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
 12 16  1  1  0  0  0
 12 22  1  1  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 23  1  6  0  0  0
 19 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08272

> <SMILES>
[H][C@@](N)(C[C@]([H])(CC1=CC2=CC=CC=C2C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO4/c17-14(16(20)21)9-13(15(18)19)8-10-5-6-11-3-1-2-4-12(11)7-10/h1-7,13-14H,8-9,17H2,(H,18,19)(H,20,21)/t13-,14+/m0/s1

> <INCHI_KEY>
InChIKey=YDWIUFASTTZKNI-UONOGXRCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.000488289380492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
287.115758037

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-2-amino-4-(naphthalen-2-ylmethyl)pentanedioic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-0.14405649042966323

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
287.3105

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.583595041181056

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1883207304293526

> <JCHEM_PKA_STRONGEST_BASIC>
9.527787380588494

> <JCHEM_POLAR_SURFACE_AREA>
100.62

> <JCHEM_REFRACTIVITY>
77.0084

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S)-2-amino-4-(naphthalen-2-ylmethyl)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08272

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4S)-4-(2-NAPHTHYLMETHYL)-D-GLUTAMIC ACID

$$$$


name: NIP
definition_checksum: 85abed6fe7beb55749ef1844ac9d207c
format: sdf
definition:
NIP
  Mrv0541 02241213592D          

 23 23  0  0  0  0            999 V2000
    0.7350    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    2.5287    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1229    2.9412    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4084    1.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    4.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    4.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0205    5.0037    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4494    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1639    3.7662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8784    2.5287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3073    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0218    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4507    2.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8797    2.9412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    1.7037    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 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  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  3   4   1   5  -1  23  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08273

> <SMILES>
OC1=C(C=C(CC(=O)NCCCCCC([O-])=O)C=C1I)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1

> <INCHI_KEY>
InChIKey=LKGGMBQFWIIXJM-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.41359752135938

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
435.005304674

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C14H16IN2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetamido]hexanoate

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.485885483

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
435.1911

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.394656064171109

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.415759359448117

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7537183602751805

> <JCHEM_POLAR_SURFACE_AREA>
135.28

> <JCHEM_REFRACTIVITY>
102.33069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[2-(4-hydroxy-3-iodo-5-nitrophenyl)acetamido]hexanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08273

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION

$$$$


name: NIU
definition_checksum: b39369c352287c38fb3b5203a39dae4c
format: sdf
definition:
NIU
  Mrv0541 02241213592D          

 23 25  0  0  0  0            999 V2000
   -0.6139   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139   -1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.7279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -1.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8150   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1005    0.7471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0429    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    1.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6139    1.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3284   -0.0779    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0429   -0.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7574   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -1.8298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6223   -0.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227    0.2140    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 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  6  0  0  0
 15 23  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08274

> <SMILES>
[H][C@](CC)(C1=CC=CC=C1)C1=C(O)C2=C(CCCCC2)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1

> <INCHI_KEY>
InChIKey=YKJXQZGJGDTEOC-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23743133123101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
298.15689457

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-3-[(1S)-1-phenylpropyl]-2H,5H,6H,7H,8H,9H-cyclohepta[b]pyran-2-one

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.445887631999999

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
298.3762

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.558060711944401

> <JCHEM_PKA_STRONGEST_BASIC>
-6.053904244598081

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
88.21540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(1S)-1-phenylpropyl]-5H,6H,7H,8H,9H-cyclohepta[b]pyran-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08274

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE

$$$$


name: NLT
definition_checksum: 5805066e6ece7bdf48a1ff42b6ae05e9
format: sdf
definition:
NLT
  Mrv0541 02241213592D          

 27 27  0  0  0  0            999 V2000
    2.8756    0.8210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2340    0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623   -0.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8224    0.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0525    0.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3591    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7706   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1822   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -0.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5937   -0.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    0.5246    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2871    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0571    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    1.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4686    0.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5969    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9553   -0.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3669   -0.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7738   -0.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5438   -0.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322   -0.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5547    1.1014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 15  1  1  1  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  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
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08275

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=SVQAZCRYIXURJT-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.35701478337456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
363.240958549

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H33NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-dodecanamido-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.294550166333335

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
363.491

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.504648221090806

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.847842263519673

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7817555743407695

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
102.57689999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-dodecanamido-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08275

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-DODECANOYL-L-TYROSINE

$$$$


name: NMQ
definition_checksum: 3eb3eb99726bd8fe5bfff1045e791f99
format: sdf
definition:
NMQ
  Mrv0541 02241213592D          

 26 26  0  0  0  0            999 V2000
   -4.4674    0.2526    0.0000 Be  0  5  0  0  0  0  0  0  0  0  0  0
   -5.1819    0.6651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8799   -0.4619    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0549    0.9671    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    0.2526    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6260   -0.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4510    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7530   -0.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240    0.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6095    0.2526    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0220   -0.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1970    0.9671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -0.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    0.2526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1806    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3918   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -1.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -0.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483   -1.3974    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2483   -2.2224    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2483    1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  6  0  0  0
  5  8  1  1  0  0  0
  5  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  CHG  3   1  -1  23   1  24  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08276

> <SMILES>
CN(CCO[P@](O)(=O)O[P@@](O)(=O)O[Be-](F)(F)F)C1=CC=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O9P2.Be.3FH/c1-10(8-4-2-3-5-9(8)11(12)13)6-7-19-22(17,18)20-21(14,15)16;;;;/h2-5H,6-7H2,1H3,(H,17,18)(H2,14,15,16);;3*1H/q;+3;;;/p-4

> <INCHI_KEY>
InChIKey=LIFJVXDWLUOXQS-UHFFFAOYSA-J

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.898360544934008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
421.017019798

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C9H13BeF3N2O9P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({2-[methyl(2-nitrophenyl)amino]ethoxy})phosphoryl]oxy}[(trifluoroberylliuide)oxy]phosphinic acid

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.7348000000000012

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
421.1624

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5834086130462146

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0750293258947687

> <JCHEM_PKA_STRONGEST_BASIC>
-0.19570250543132783

> <JCHEM_POLAR_SURFACE_AREA>
151.35

> <JCHEM_REFRACTIVITY>
79.1389

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[hydroxy(2-[methyl(2-nitrophenyl)amino]ethoxy)phosphoryl]oxy(trifluoroberylliuide)oxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-METHYL O-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE

$$$$


name: NN1
definition_checksum: bffb0872fb294149279db9f85cca4026
format: sdf
definition:
NN1
  Mrv0541 02241213592D          

 33 36  0  0  0  0            999 V2000
   -0.7137   -3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2030    0.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0779   -3.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106   -4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3242   -5.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6873   -0.3307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1367    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    0.0430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1583   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8722    0.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2579   -2.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -2.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8812   -1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9085   -2.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -1.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -1.9340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905   -0.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1367    0.4596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8722    1.5807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4227    0.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078    1.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4054    0.2487    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1945   -0.5489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164    1.0462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2727   -4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -3.3052    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1294   -6.0476    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4282   -0.8540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474   -0.4043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    0.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8722    2.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2 24  1  0  0  0  0
  3 28  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 27  2  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  1  0  0  0
  7 20  1  0  0  0  0
  7 30  1  6  0  0  0
  8 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 31  1  1  0  0  0
 10 11  1  0  0  0  0
 12 20  1  0  0  0  0
 11 24  1  6  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 20 32  1  6  0  0  0
  9 22  1  0  0  0  0
  8 20  1  0  0  0  0
 21 33  1  1  0  0  0
 24 26  2  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08277

> <SMILES>
[H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=C(Cl)C=C(F)C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27ClFNO4S/c1-20(2,28-17-5-4-15(23)8-16(17)22)19(25)24-18-13-6-12-7-14(18)11-21(9-12,10-13)29(3,26)27/h4-5,8,12-14,18H,6-7,9-11H2,1-3H3,(H,24,25)/t12-,13-,14+,18-,21-

> <INCHI_KEY>
InChIKey=ULLPKOZNMAWTIP-JGSHYQHOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.408893944438105

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
443.133334959

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27ClFNO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide

> <ALOGPS_LOGP>
3.61

> <JCHEM_LOGP>
2.9933363766666674

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MASS>
443.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50037931595497

> <JCHEM_PKA_STRONGEST_BASIC>
-4.593842133834957

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
108.70809999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-chloro-4-fluorophenoxy)-2-methyl-N-[(1R,2s,3S,5s,7s)-5-methanesulfonyladamantan-2-yl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08277

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(2-CHLORO-4-FLUOROPHENOXY)-2-METHYL-N-[(1R,2S,3S,5S,7S)-5-(METHYLSULFONYL)-2-ADAMANTYL]PROPANAMIDE

$$$$


name: NN2
definition_checksum: 07ca761de61142b262ac192e7c1b7750
format: sdf
definition:
NN2
  Mrv0541 02241213592D          

 30 34  0  0  0  0            999 V2000
    1.5595    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5595    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    1.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    1.9406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    0.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1563    0.7031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    1.5281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4418   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7274   -0.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.9469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -1.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -2.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1715   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9965   -3.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840   -0.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305   -0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5840    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    0.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1305    1.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8450    1.9406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2323    2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4577    2.6690    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 28  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 12 25  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  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
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08278

> <SMILES>
OC1=C(C(=O)N(CCC2CC2)C2=C1C=C(F)C=C2)C1=NC2=CC=CC=C2S(=O)(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN3O4S/c22-13-7-8-16-14(11-13)19(26)18(21(27)25(16)10-9-12-5-6-12)20-23-15-3-1-2-4-17(15)30(28,29)24-20/h1-4,7-8,11-12,26H,5-6,9-10H2,(H,23,24)

> <INCHI_KEY>
InChIKey=QEMCDXCXSVPAAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.59678685933037

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
427.100204974

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18FN3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
2.3369754353333327

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
427.449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.318392742006361

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.744410841550045

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1746653190582848

> <JCHEM_POLAR_SURFACE_AREA>
99.07

> <JCHEM_REFRACTIVITY>
111.02379999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxoquinolin-3-yl]-2H-1$l^{6},2,4-benzothiadiazine-1,1-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2-CYCLOPROPYLETHYL)-3-(1,1-DIOXIDO-2H-1,2,4-BENZOTHIADIAZIN-3-YL)-6-FLUORO-4-HYDROXYQUINOLIN-2(1H)-ONE

$$$$


name: NN3
definition_checksum: ae5ad35ec3c97cce228572bd5c450fd0
format: sdf
definition:
NN3
  Mrv0541 02241213592D          

 29 31  0  0  0  0            999 V2000
   -0.1515    3.0208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5629    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    3.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1045   -1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -1.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    2.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1515    1.3708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8660    1.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    0.1333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    0.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9919    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2774    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1865   -0.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9754   -1.9612    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -2.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -3.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3043   -3.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6399   -3.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1550   -2.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    3.3128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.0788    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  6  0  0  0
  1 10  1  0  0  0  0
  1 28  1  1  0  0  0
  2  3  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  6 11  2  0  0  0  0
 12  6  1  6  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  2  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08279

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17+

> <INCHI_KEY>
InChIKey=RZXQBIKGWSLVEK-WOVMCDHWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.621001474240195

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
385.171164425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-phenyl-3-[N-(propan-2-yl)[(1s,4s)-4-methylcyclohexane]amido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.68

> <JCHEM_LOGP>
5.463322275000001

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MASS>
385.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.559983373506379

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0527330914644875

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
108.0215

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{N-isopropyl[(1s,4s)-4-methylcyclohexane]amido}-5-phenylthiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08279

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID

$$$$


name: NN4
definition_checksum: f5b40978ccc93b562a35c06614a911c3
format: sdf
definition:
NN4
  Mrv0541 02241213592D          

 32 35  0  0  0  0            999 V2000
    3.1349    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    0.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8705    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    0.8645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0109   -0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1555   -0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745   -1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5578   -0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5714   -1.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5443    0.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8161    0.5384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8026   -0.4954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995    0.0742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5844    1.9856    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3200    1.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.8645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1175    0.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6990    1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3336   -0.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140   -0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -1.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828   -1.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630   -1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3495   -0.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346   -0.1009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2843    1.0137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9392    0.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    2.5695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2 29  1  6  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6 30  1  1  0  0  0
  7 23  1  0  0  0  0
  7 15  1  0  0  0  0
  7 14  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 27  1  0  0  0  0
 11 26  2  0  0  0  0
 11 28  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 16 15  1  6  0  0  0
 16 31  1  1  0  0  0
  1  2  1  0  0  0  0
 17 32  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08280

> <SMILES>
[H][C@@]12C[C@@]3([H])C[C@@](C1)(C[C@@]([H])(C2)[C@@]3([H])NC(=O)C(C)(C)OC1=CC=C(OC)C=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-

> <INCHI_KEY>
InChIKey=MNVKIDPRYUGTTG-YINOZDTMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.324873400727526

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
386.220557458

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.414749850333333

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
386.4846

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.063263537851434

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.843046611161565

> <JCHEM_PKA_STRONGEST_BASIC>
0.7985270830860267

> <JCHEM_POLAR_SURFACE_AREA>
90.65

> <JCHEM_REFRACTIVITY>
104.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,3R,4s,5S,7s)-4-[2-(4-methoxyphenoxy)-2-methylpropanamido]adamantane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08280

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,3R,4S,5S,7S)-4-{[2-(4-METHOXYPHENOXY)-2-METHYLPROPANOYL]AMINO}ADAMANTANE-1-CARBOXAMIDE

$$$$


name: NNB
definition_checksum: 25af8c129b7b1dae24df63af9fea8730
format: sdf
definition:
NNB
  Mrv0541 02241213592D          

 24 26  0  0  0  0            999 V2000
    2.6547   33.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   33.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9402   34.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2258   34.9071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.6547   34.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   34.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3692   33.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0836   33.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   33.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7981   34.4946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5126   33.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2271   33.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415   33.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560   33.6696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4097   33.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   32.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   33.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867   33.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1992   34.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7867   35.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617   35.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5492   34.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422   34.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1291   35.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  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 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 17  2  0  0  0  0
 23 24  2  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08281

> <SMILES>
BrC1=CC=C(NC(=S)OCCN2C(=O)C3=C(C=CC=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13BrN2O3S/c18-11-5-7-12(8-6-11)19-17(24)23-10-9-20-15(21)13-3-1-2-4-14(13)16(20)22/h1-8H,9-10H2,(H,19,24)

> <INCHI_KEY>
InChIKey=BDVAWAILQCYMQE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.53350309431972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
403.983025629

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13BrN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(4-bromophenyl)[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethoxy]carbothioamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.234443689666666

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
405.266

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.872923730078002

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8074817752368988

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
100.40079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(4-bromophenyl)[2-(1,3-dioxoisoindol-2-yl)ethoxy]carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08281

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-[2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethyl] (4-bromophenyl)thiocarbamate

$$$$


