# compounds

name: PFP
definition_checksum: bd27f52f7d0a42643896e7cf639d0144
format: sdf
definition:
PFP
  Mrv0541 02241214042D          

 29 32  0  0  0  0            999 V2000
   -1.1245    2.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175    2.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    1.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    1.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994    0.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6146    1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -0.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    0.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -0.8844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9158   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014   -2.1219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4869   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -1.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2173   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2577   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0827   -1.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4952   -2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8452   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0202   -0.5824    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  6  1  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  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
 11 16  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
 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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 29  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08392

> <SMILES>
COC1=CC=C(C=C1)C1=C(C2=C(NCCO)N=CN=C2O1)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)

> <INCHI_KEY>
InChIKey=ARBUGBBNEFAECO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.21289569045811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
391.153206175

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethan-1-ol

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.8525638733333336

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
391.4198

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.913648206477855

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.573835247661531

> <JCHEM_PKA_STRONGEST_BASIC>
2.172645369796682

> <JCHEM_POLAR_SURFACE_AREA>
89.64

> <JCHEM_REFRACTIVITY>
111.39190000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08392

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL

$$$$


name: PFQ
definition_checksum: dbd24b6a7f92c3948ae359526d517c60
format: sdf
definition:
PFQ
  Mrv0541 02241214042D          

 25 28  0  0  0  0            999 V2000
    2.7075   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8160   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4660   -1.2173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0535   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -0.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    0.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229    1.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361    1.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -2.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -1.8847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785   -0.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930    0.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9930   -0.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7075   -0.8048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910    0.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4939   -0.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2390    0.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    1.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641    2.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2 15  1  0  0  0  0
  2 21  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 20  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
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08393

> <SMILES>
OCCNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)

> <INCHI_KEY>
InChIKey=UQHINZSKNAAVOZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.14292023038423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
331.132076803

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H17N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.167906404666667

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
331.3679

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.911574596144636

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.573785991646385

> <JCHEM_PKA_STRONGEST_BASIC>
2.1673240965465355

> <JCHEM_POLAR_SURFACE_AREA>
71.18

> <JCHEM_REFRACTIVITY>
98.4655

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08393

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL

$$$$


name: PGG
definition_checksum: 3b08f0d74267645e0537bddc8e180b6f
format: sdf
definition:
PGG
  Mrv0541 02241214042D          

 23 23  0  0  0  0            999 V2000
   -2.0795   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -0.3185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4938    0.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    1.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9616    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6652   -0.2164    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4313   -0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714    0.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590   -0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009    0.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7491   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5151   -0.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9294   -0.3185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0455   -1.4412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5776   -0.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437   -0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -1.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4616    0.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.5187    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063    2.3353    0.0000 O   0  5  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  8  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 21  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08394

> <SMILES>
OC(=O)CNC(=O)CCC[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)

> <INCHI_KEY>
InChIKey=WLNKGRQBMNPVSJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
30.379953982204114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.056601978

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}acetic acid

> <ALOGPS_LOGP>
0.12

> <JCHEM_LOGP>
-0.06611671933333299

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MASS>
346.2299

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.676675023430947

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8095225893441569

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2826335591153684

> <JCHEM_POLAR_SURFACE_AREA>
158.75

> <JCHEM_REFRACTIVITY>
77.22889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08394

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-NITROPHENYLPHOSPHONOBUTANOYL-GLYCINE

$$$$


name: PGJ
definition_checksum: 0acb880ca6983c7e62568398fc40e9f0
format: sdf
definition:
PGJ
  Mrv0541 02241214042D          

 31 34  0  0  0  0            999 V2000
   -0.6226   -1.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448   -1.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101   -2.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0351   -2.4006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2901   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4425   -1.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403   -2.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226   -0.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    0.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3371    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.3439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    0.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    0.1064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    1.3439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    3.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208    2.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2353    2.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0747   -1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6878   -1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6439   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0308   -0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2462   -0.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4285   -0.5963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5200   -3.0681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5 24  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 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08395

> <SMILES>
CCOCN1OC(=O)C(=C1C1=CC=NC(OC2=CC=CC=C2O)=N1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3

> <INCHI_KEY>
InChIKey=ZSOXFJURLPCSOO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
40.39036598730442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
423.123048906

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18FN3O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-2,5-dihydro-1,2-oxazol-5-one

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.7309007320000003

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
423.3938

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.2137162253773

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0169934810088188

> <JCHEM_POLAR_SURFACE_AREA>
94.01000000000002

> <JCHEM_REFRACTIVITY>
109.3868

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-1,2-oxazol-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08395

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE

$$$$


name: PHX
definition_checksum: 067be875b1798aeed1a131785d27738e
format: sdf
definition:
PHX
  Mrv0541 02241214042D          

 20 21  0  0  0  0            999 V2000
   -3.8006    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006    2.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    2.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    1.6745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0861    0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187   -0.0479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536   -0.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4986   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6736   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1887   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3682   -1.4138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833   -2.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4221   -2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2426   -2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5781   -1.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7275   -3.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08396

> <SMILES>
OC(=O)\C=C\CN\C=C1/N=C(OC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-7,9,15H,8H2,(H,17,18)/b7-4+,11-9-

> <INCHI_KEY>
InChIKey=NWPKPRWNDVEPNY-DHIFYFQBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.635506693310887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
272.079706882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-4-({[(4Z)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene]methyl}amino)but-2-enoic acid

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.5996144233333334

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
272.2561

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9907037326943704

> <JCHEM_PKA_STRONGEST_BASIC>
1.1612492163286818

> <JCHEM_POLAR_SURFACE_AREA>
87.99

> <JCHEM_REFRACTIVITY>
72.9482

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-4-({[(4Z)-5-oxo-2-phenyl-1,3-oxazol-4-ylidene]methyl}amino)but-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(Z)-(5-OXO-2-PHENYL-1,3-OXAZOL-4(5H)-YLIDENE)METHYL]AMINO}BUTANOIC ACID

$$$$


name: PIC
definition_checksum: 0609e4a03a59d2883c396f58fb3b0aea
format: sdf
definition:
PIC
  Mrv0541 02241214042D          

 20 21  0  0  0  0            999 V2000
   -1.5936   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498   -0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647   -0.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5498    0.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    0.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    1.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077    0.5339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0061    0.0109    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1811   -1.4180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3081   -1.1161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7206   -0.4016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -1.8305    0.0000 O   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 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08397

> <SMILES>
OC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(F)(F)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H9F2O5P/c13-12(14,20(17,18)19)10-4-3-7-5-9(11(15)16)2-1-8(7)6-10/h1-6H,(H,15,16)(H2,17,18,19)

> <INCHI_KEY>
InChIKey=NKGNOWNPXBURRW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.777370330240586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
302.01556632

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H9F2O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.8732167846666663

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
302.1674

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.989101625809196

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.4909563707160354

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
66.4863

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[difluoro(phosphono)methyl]naphthalene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08397

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBOXYLIC ACID

$$$$


name: PIQ
definition_checksum: 60a5e6ec3d419e5ffa376376bddbb6dd
format: sdf
definition:
PIQ
  Mrv0541 02241214042D          

 17 19  0  0  0  0            999 V2000
   -2.8024   -0.7118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -0.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -0.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4355    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    1.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8645    0.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474    0.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7079   -1.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -1.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -1.1243    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 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08398

> <SMILES>
CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16)

> <INCHI_KEY>
InChIKey=UQVKZNNCIHJZLS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.676243540354662

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
224.106196404

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H12N4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-6-phenyl-1H-imidazo[4,5-b]pyridin-2-amine

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.093061605

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MASS>
224.2612

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
5.434517950913985

> <JCHEM_POLAR_SURFACE_AREA>
56.730000000000004

> <JCHEM_REFRACTIVITY>
68.59100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PHIP

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08398

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE

$$$$


name: PIT
definition_checksum: 5b194e98060caac77697d7416957fa71
format: sdf
definition:
PIT
  Mrv0541 02241214042D          

 18 19  0  0  0  0            999 V2000
   -1.8307    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5452    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1163    1.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4018   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3127    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416    0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -0.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4561   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7416   -1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0272   -1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706   -1.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2597   -0.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1706    0.2105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  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 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08399

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H12O4/c15-11-5-10(6-12(16)8-11)2-1-9-3-4-13(17)14(18)7-9/h1-8,15-18H/b2-1+

> <INCHI_KEY>
InChIKey=CDRPUGZCRXZLFL-OWOJBTEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.45225151714544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
244.073558872

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
3.0988255646666665

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
244.2427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.49495200373355

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.905793112852761

> <JCHEM_PKA_STRONGEST_BASIC>
-5.678026138943371

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
69.4364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piceatannol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08399

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PICEATANNOL

$$$$


name: PIX
definition_checksum: b275790f73d174d733c7971675a88d2e
format: sdf
definition:
PIX
  Mrv0541 02241214042D          

 27 29  0  0  0  0            999 V2000
    2.5823    3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5823    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    1.7960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8678    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    1.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    0.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756    0.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2756   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9901   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -1.9165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -1.5040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -0.6790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8479   -0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5624   -0.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2769    0.1460    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    0.4480    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9749   -0.9809    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    1.7960    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 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  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 20  2  0  0  0  0
 18 19  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08400

> <SMILES>
OC(=O)N1CCC(CC2=CC(OC3=NC=C(C=C3)C(F)(F)F)=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19F3N2O3/c20-19(21,22)15-4-5-17(23-12-15)27-16-3-1-2-14(11-16)10-13-6-8-24(9-7-13)18(25)26/h1-5,11-13H,6-10H2,(H,25,26)

> <INCHI_KEY>
InChIKey=KUEKMTNOUPAOBS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.102507096527575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
380.134777099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.361139516666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
380.361

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8858668979425435

> <JCHEM_PKA_STRONGEST_BASIC>
0.791897520376862

> <JCHEM_POLAR_SURFACE_AREA>
62.66000000000001

> <JCHEM_REFRACTIVITY>
92.87150000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methyl]piperidine-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08400

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid

$$$$


name: PL7
definition_checksum: 27367ea8134a63c406eff768ac768491
format: sdf
definition:
PL7
  Mrv0541 02241214042D          

 28 28  0  0  0  0            999 V2000
   -2.6301    2.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    2.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    2.8415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156   -0.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6301    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4867   -0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2278    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6567    0.3665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6567    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -0.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0857    1.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8002   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5146    0.3665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436    0.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9436   -1.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2291   -0.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9423    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1510    0.6585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 13 28  1  6  0  0  0
 14 15  2  0  0  0  0
 14 27  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
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08401

> <SMILES>
[H][C@@](CO\N=C(/CCC(O)=O)C(O)=O)(NC(=O)COC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2O9/c19-13(9-26-10-4-2-1-3-5-10)17-12(16(24)25)8-27-18-11(15(22)23)6-7-14(20)21/h1-5,12H,6-9H2,(H,17,19)(H,20,21)(H,22,23)(H,24,25)/b18-11+/t12-/m0/s1

> <INCHI_KEY>
InChIKey=LDNKNKRRFZRLIG-HWQJWEFDSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
35.5522957921227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
382.101230184

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H18N2O9

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-{[(2S)-2-carboxy-2-(2-phenoxyacetamido)ethoxy]imino}pentanedioic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.5068831723333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
382.3221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.4267598706631026

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.830842366138592

> <JCHEM_PKA_STRONGEST_BASIC>
-2.050062195076994

> <JCHEM_POLAR_SURFACE_AREA>
171.81999999999996

> <JCHEM_REFRACTIVITY>
86.37260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-{[(2S)-2-carboxy-2-(2-phenoxyacetamido)ethoxy]imino}pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08401

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-2-({(2S)-2-CARBOXY-2-[(PHENOXYACETYL)AMINO]ETHOXY}IMINO)PENTANEDIOIC ACID

$$$$


name: PLB
definition_checksum: b767e29c53804835b4e11d34fd136f6a
format: sdf
definition:
PLB
  Mrv0541 02241214042D          

 27 29  0  0  0  0            999 V2000
    1.0898    4.7011    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    3.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    2.2261    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    3.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    2.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    2.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.9886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    0.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3753    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -0.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -1.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0537   -3.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -3.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -2.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0537   -2.3114    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  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
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08402

> <SMILES>
OC(=O)C1=C(NC(=O)C2=C(Cl)C=C(Cl)C=C2)C=CC(OC2=NC=CC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)

> <INCHI_KEY>
InChIKey=VNDRRWBKNSHALL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.744774858225256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
403.012661269

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H11Cl2N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2,4-dichlorobenzene)amido]-5-(pyrimidin-2-yloxy)benzoic acid

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
4.836365727333334

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
404.204

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.90370439794655

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2738535092377847

> <JCHEM_PKA_STRONGEST_BASIC>
-0.026588819572091582

> <JCHEM_POLAR_SURFACE_AREA>
101.41000000000001

> <JCHEM_REFRACTIVITY>
101.30839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2,4-dichlorobenzamido)-5-(pyrimidin-2-yloxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08402

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID

$$$$


name: PLH
definition_checksum: a98c831781b74b9a95369639ef61e4d7
format: sdf
definition:
PLH
  Mrv0541 02241214042D          

 27 27  0  0  0  0            999 V2000
    2.9025   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923   -0.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522   -0.1164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8223    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5522    2.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7421   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081    0.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8782   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6081   -1.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9584    0.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2284   -0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5786    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086    1.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4984    1.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    0.3513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3381   -1.2078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4721   -1.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6883   -0.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -0.0061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    0.0850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  1 23  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  1  0  0  0
  3 26  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  1  0  0  0
  9 27  1  1  0  0  0
 10 21  1  0  0  0  0
 10 25  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08403

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O4/c1-12(2)9-14(11-16(22)21-25)17(23)20-15(18(24)19-3)10-13-7-5-4-6-8-13/h4-8,12,14-15,25H,9-11H2,1-3H3,(H,19,24)(H,20,23)(H,21,22)/t14-,15+/m1/s1

> <INCHI_KEY>
InChIKey=MOPRTFSMCQNUCT-CABCVRRESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.937298862315146

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
349.200156367

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)butanediamide

> <ALOGPS_LOGP>
0.98

> <JCHEM_LOGP>
1.0470762186666667

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
349.4247

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.825856019929397

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.89937180143087

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7094772774643919

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999997

> <JCHEM_REFRACTIVITY>
94.0842

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-N'-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08403

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYLAMINO-PHENYLALANYL-LEUCYL-HYDROXAMIC ACID

$$$$


name: PM4
definition_checksum: 3bff9449d0baaf399c33330a0c0fe245
format: sdf
definition:
PM4
  Mrv0541 02241214042D          

 30 29  0  0  0  0            999 V2000
   -6.3756   -0.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6890    0.1844    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7419    1.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496   -0.1816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8895   -0.8295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    0.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7842   -0.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7314   -1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1504    0.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -0.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0678   -0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7016    1.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938   -0.1816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -0.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6064    0.3673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3987   -0.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    0.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7719    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    0.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1979    0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8845    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420    0.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2702   -0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 29  1  1  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
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 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
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 16 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  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08404

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H33N2O7PS/c1-4-5-6-7-14(21)28-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-26-27(24)25/h15,22,27H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H,24,25)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=RXYQLYCKZTXHTF-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.7785461893462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
440.174608622

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H33N2O7PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphinic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
-0.16489999999999916

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MASS>
440.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.686499432442066

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.1816547457677506

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4579040001427037

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
107.39569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEXANETHIOATE

$$$$


name: PM5
definition_checksum: 53b0b720f03cea73dd1d68f1d7a4c9a8
format: sdf
definition:
PM5
  Mrv0541 02241214042D          

 31 30  0  0  0  0            999 V2000
   -6.6920   -0.0440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5484   -0.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8339   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4214   -0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1194    0.3685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1194    1.1936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2613    0.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532   -0.8691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8822   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7404   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1695   -0.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6085   -0.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6252    0.6605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 30  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  9 31  1  6  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08405

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H35N2O7PS/c1-4-5-6-7-8-15(22)29-12-11-19-14(21)9-10-20-17(24)16(23)18(2,3)13-27-28(25)26/h16,23,28H,4-13H2,1-3H3,(H,19,21)(H,20,24)(H,25,26)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=IPSBILXXAVXCDA-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.90174969565189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
454.190258686

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H35N2O7PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R)-3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphinic acid

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.2314000000000009

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
454.518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.68642077073725

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.181654745767748

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4579040001430208

> <JCHEM_POLAR_SURFACE_AREA>
142.03

> <JCHEM_REFRACTIVITY>
111.99669999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-[(2-{[2-(heptanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxyphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08405

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-(2-{[N-(2-HYDROXY-4-{[HYDROXY(OXIDO)PHOSPHINO]OXY}-3,3-DIMETHYLBUTANOYL)-BETA-ALANYL]AMINO}ETHYL) HEPTANETHIOATE

$$$$


name: PMD
definition_checksum: a6e8034f19eac113ed56f57fdc764011
format: sdf
definition:
PMD
  Mrv0541 02241214042D          

 28 32  0  0  0  0            999 V2000
    2.2217    2.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    2.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    0.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362    0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5002   -0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6838   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0791   -2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0487   -2.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3514   -2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7726   -0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9842   -0.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3795   -1.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2217    1.7707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9362    3.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    3.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    3.0082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    1.3582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -0.7043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  2  0  0  0  0
  2 25  1  0  0  0  0
  3  6  2  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 26  2  0  0  0  0
  5 27  2  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08406

> <SMILES>
NC1=NC2=C(N=C(CN3C4=CC=CC=C4C=CC4=CC=CC=C34)C=N2)C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H17N7/c22-19-18-20(27-21(23)26-19)24-11-15(25-18)12-28-16-7-3-1-5-13(16)9-10-14-6-2-4-8-17(14)28/h1-11H,12H2,(H4,22,23,24,26,27)

> <INCHI_KEY>
InChIKey=NXCCIJQEAKMFGW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.494728698442245

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
367.154543579

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H17N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylmethyl}pteridine-2,4-diamine

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.152106276333333

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
367.4066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.657797980437433

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.865528240741213

> <JCHEM_PKA_STRONGEST_BASIC>
3.000058507736077

> <JCHEM_POLAR_SURFACE_AREA>
106.83999999999999

> <JCHEM_REFRACTIVITY>
112.2179

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-ylmethyl}pteridine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08406

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[N-(2,4-DIAMINOPTERIDIN-6-YL)-METHYL]-DIBENZ[B,F]AZEPINE

$$$$


name: PMN
definition_checksum: 06b6c967e88019ccb26bb986eaeb6d79
format: sdf
definition:
PMN
  Mrv0541 02241214042D          

 35 39  0  0  0  0            999 V2000
    2.8188    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8001   -0.0737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1927   -2.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -2.7982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5842   -0.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9013   -0.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9939    0.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3096   -1.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277   -1.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1001   -1.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351   -0.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -0.0666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1086    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2269    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204    1.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1186    1.4554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1973    0.5744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0027    0.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3118    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.8704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6104    2.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    1.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527    1.1646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6516    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1157   -0.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4916   -1.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -0.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0819   -1.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2170   -2.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893   -2.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6266   -2.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6452    0.7644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -0.3844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    2.3166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  2  0  0  0  0
  4 30  1  0  0  0  0
  5 28  1  0  0  0  0
  6 26  2  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  1  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  6  0  0  0
 18 19  1  0  0  0  0
 18 34  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 35  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  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>
DB08407

> <SMILES>
[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)NC2=C(O)C(=CC=C2O)C(O)=O)[C@]31[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-5,8,12,15,20,26,29H,6-7,9-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1

> <INCHI_KEY>
InChIKey=CSOMAHTTWTVBFL-OFBLZTNGSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
44.66997635996199

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
441.178752223

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridec-2-en-5-yl]propanamido}-2,4-dihydroxybenzoic acid

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.2362086423333336

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
441.4737

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.149922452000974

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9567831906943858

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3995074083452637

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
116.81049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
platensimycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08407

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PLATENSIMYCIN

$$$$


name: PN5
definition_checksum: 1371f577425a0b4abb2c5cb4917e06f1
format: sdf
definition:
PN5
  Mrv0541 02241214042D          

 25 24  0  0  0  0            999 V2000
   -5.9103    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4814    0.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3379   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9090   -1.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    0.2028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1945    1.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074   -0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9324    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2344   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9489   -0.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -0.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0923    0.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9653    0.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903   -0.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6248   -0.2097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.4948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  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 25  1  1  0  0  0
 11 12  1  6  0  0  0
 13 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 11  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08408

> <SMILES>
[H][C@](O)(C(=O)NCCC(=O)NCCS)C(C)(C)COC(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H30N2O5S/c1-15(2,3)14(22)23-10-16(4,5)12(20)13(21)18-7-6-11(19)17-8-9-24/h12,20,24H,6-10H2,1-5H3,(H,17,19)(H,18,21)/t12-/m0/s1

> <INCHI_KEY>
InChIKey=KVQSHCZSRKQWCB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78058229953497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
362.18754277

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H30N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate

> <ALOGPS_LOGP>
1.53

> <JCHEM_LOGP>
0.7073801070000001

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
362.485

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687235523806798

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.070384458165432

> <JCHEM_PKA_STRONGEST_BASIC>
-1.456862340665277

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
93.55879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propyl 2,2-dimethylpropanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08408

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-({3-oxo-3-[(2-sulfanylethyl)amino]propyl}amino)butyl 2,2-dimethylpropanoate

$$$$


name: PNB
definition_checksum: 328ca6eb4ad59e5f829798924d8b1f02
format: sdf
definition:
PNB
  Mrv0541 02241214042D          

 24 24  0  0  0  0            999 V2000
   -4.7623    0.7704    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105    0.2601    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4641   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1123   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8784   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9962    0.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3480    0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5819    0.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6980   -0.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498    0.0560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2837   -0.2502    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5899   -1.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0225    0.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4824   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1306   -0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5449    0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.9746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109   -0.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591    0.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7252    0.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    0.5663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431   -0.7606    0.0000 O   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  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  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
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  2  0  0  0  0
 12 14  1  6  0  0  0
 12 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  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  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2   1   1   3  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08409

> <SMILES>
OC(=O)CNC(=O)CCC[P@@](O)(=O)OCC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c16-12(14-8-13(17)18)2-1-7-24(21,22)23-9-10-3-5-11(6-4-10)15(19)20/h3-6H,1-2,7-9H2,(H,14,16)(H,17,18)(H,21,22)

> <INCHI_KEY>
InChIKey=LNMNPGKCSJFAGN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.42608841040484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
360.072252042

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{hydroxy[(4-nitrophenyl)methoxy]phosphoryl}butanamido)acetic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.008148283666666992

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
360.2564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.776353580591938

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8899229840768053

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2825649858249886

> <JCHEM_POLAR_SURFACE_AREA>
158.75

> <JCHEM_REFRACTIVITY>
82.06389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[hydroxy(4-nitrophenyl)methoxyphosphoryl]butanamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08409

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-NITRO-BENZYLPHOSPHONOBUTANOYL-GLYCINE

$$$$


name: PNC
definition_checksum: a2d939902a355c8b72d70c7733edc867
format: sdf
definition:
PNC
  Mrv0541 02241214042D          

 23 23  0  0  0  0            999 V2000
   -2.4602    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4602   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747   -1.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892   -0.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1747    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3977    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1121    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8266    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5411    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9700    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    0.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    0.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.1692    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2556    0.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.0683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3168    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3181   -0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6036   -1.9942    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5411    1.3058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3990    0.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -0.7567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  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 15  1  0  0  0  0
  5  6  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
M  CHG  2  15   1  20  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08410

> <SMILES>
OC(=O)CNC(=O)CCCC(=O)NCC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O6/c18-12(2-1-3-13(19)16-9-14(20)21)15-8-10-4-6-11(7-5-10)17(22)23/h4-7H,1-3,8-9H2,(H,15,18)(H,16,19)(H,20,21)

> <INCHI_KEY>
InChIKey=UCFVFUIGNWHAJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
31.47806011605954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
323.111735291

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(4-nitrophenyl)methyl]carbamoyl}butanamido)acetic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.02199321666666642

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
323.3013

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.615162639080879

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6530361311446193

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7018474716340942

> <JCHEM_POLAR_SURFACE_AREA>
141.31999999999996

> <JCHEM_REFRACTIVITY>
79.59769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-{[(4-nitrophenyl)methyl]carbamoyl}butanamido)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08410

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-NITROBENZYL GLUTARYL GLYCINIC ACID

$$$$


name: PNE
definition_checksum: 75fd8c586944914ab47dfc0d1b621cfa
format: sdf
definition:
PNE
  Mrv0541 02241214042D          

 25 25  0  0  0  0            999 V2000
   -1.8181   -1.6792    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5842   -1.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -0.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1243   -2.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0520   -1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -1.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -1.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8926   -0.4544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247   -1.0668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3069   -0.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8390   -0.8627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3087   -2.1896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2324   -1.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -2.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -1.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5288   -2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467   -2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7628   -3.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1770   -3.4144    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0592   -4.2309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9431   -3.1082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8825   -0.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  1  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2 16  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 25  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  CHG  2  22   1  24  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08411

> <SMILES>
[H][C@@](C)(NC(=O)CCC[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=KBXXIYHMPQZHCH-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.068603040672684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
360.072252042

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H17N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.45837908433333385

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
360.2564

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.7202072440329914

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8105722261776211

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0925620954622257

> <JCHEM_POLAR_SURFACE_AREA>
158.74999999999997

> <JCHEM_REFRACTIVITY>
81.72279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08411

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE

$$$$


name: PNF
definition_checksum: d85fa4c951dc229b5b8d6f45b2645d33
format: sdf
definition:
PNF
  Mrv0541 02241214042D          

 27 27  0  0  0  0            999 V2000
   -3.6037    0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3544   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0261    0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1964    1.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247    0.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1814   -0.1200    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9320   -0.4622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5235    0.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8392   -0.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4307    0.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083    0.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634   -0.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4141   -0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844   -1.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0858   -0.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8365   -0.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5081   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2588   -0.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -0.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529   -0.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7602    0.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.4539    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -6.3694    1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5397    2.2751    0.0000 O   0  5  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  8  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 25  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  1  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  CHG  2  25   1  27  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08412

> <SMILES>
OC(=O)CCCCCNC(=O)CCC[P@](O)(=O)OC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)

> <INCHI_KEY>
InChIKey=WYHHVZLGTMCKOR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.79235609164819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
402.119202234

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N2O8P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.239441596000001

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
402.3362

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.47282947832268

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8196992943723695

> <JCHEM_PKA_STRONGEST_BASIC>
-0.26918749963146815

> <JCHEM_POLAR_SURFACE_AREA>
158.74999999999997

> <JCHEM_REFRACTIVITY>
95.88529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{4-[hydroxy(4-nitrophenoxy)phosphoryl]butanamido}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08412

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID

$$$$


name: PNP
definition_checksum: 3456475736a17b9cba7cc27eee8be83b
format: sdf
definition:
PNP
  Mrv0541 02241214052D          

 14 14  0  0  0  0            999 V2000
    0.3495   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -1.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795   -0.3212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650    0.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7939   -1.5587    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7939   -2.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5084   -1.1462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0639    0.9163    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.0639    0.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389    0.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8889    0.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 12  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
 11  7  1  1  0  0  0
  8  9  2  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
 11 14  1  6  0  0  0
M  CHG  2   8   1  10  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08413

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8NO5P/c1-14(11,12)13-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)

> <INCHI_KEY>
InChIKey=VJPXTXIEAOSJBR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
17.942827139583734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
217.014008883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H8NO5P

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
0.9478061023333335

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MASS>
217.1159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8720163022569087

> <JCHEM_POLAR_SURFACE_AREA>
92.35000000000001

> <JCHEM_REFRACTIVITY>
48.7626

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08413

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL-PHOSPHONIC ACID MONO-(4-NITRO-PHENYL) ESTER

$$$$


name: PNU
definition_checksum: dde5117129345b52009b2372661405df
format: sdf
definition:
PNU
  Mrv0541 02241214052D          

 21 23  0  0  0  0            999 V2000
    0.9203   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -1.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    1.5350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2231    0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9376    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    0.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222    1.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2071    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2058    0.2975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2058   -0.5275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -0.5275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -3.0025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9203    0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2999    0.0056    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 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  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
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08414

> <SMILES>
[H][C@@](C)(SC1=NC(N)=CC(Cl)=N1)C1=NC=C2OC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=ATCRIOJPQXDFNY-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
29.79184766622733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
306.034209391

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H11ClN4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-{[(1S)-1-{furo[2,3-c]pyridin-5-yl}ethyl]sulfanyl}pyrimidin-4-amine

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.951318376333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
306.771

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6332750176339195

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
81.7233

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-2-{[(1S)-1-{furo[2,3-c]pyridin-5-yl}ethyl]sulfanyl}pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08414

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-2-(1-FURO[2,3-C]PYRIDIN-5-YL-ETHYLSULFANYL)-PYRIMIDIN-4-YLAMINE

$$$$


name: PO1
definition_checksum: dcd66fb68725fb1e9ea25002d7c97393
format: sdf
definition:
PO1
  Mrv0541 02241214052D          

 34 37  0  0  0  0            999 V2000
    2.5246   -0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443    0.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8973   -2.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6170   -1.2734    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3930   -0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8411   -1.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3367   -0.4975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4322    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004   -0.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7761    1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958    1.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.0833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4435   -0.5474    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1632   -1.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6489   -1.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1920    0.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0041    1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    0.3738    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2557   -0.4021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8958    1.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    0.3470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5898   -0.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9070   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8669    0.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6841    0.8854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5014    0.7726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.7027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713    0.0682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4647    0.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.9938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1158   -0.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 15 32  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
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 33  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  6  0  0  0
 23 34  1  1  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08416

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=C(C=C(OC)C(OS(N)(=O)=O)=C4)[C@@]3([H])CC[C@]12C)OS(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O7S2/c1-19-8-7-12-13(15(19)5-6-18(19)28-30(21,24)25)4-3-11-9-17(27-29(20,22)23)16(26-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=AQSNIXKAKUZPSI-SSTWWWIQSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.50096558139055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
460.13379264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28N2O7S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,14S,15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl sulfamate

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
2.017750590333334

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MASS>
460.565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.00327528100851

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.335045675759652

> <JCHEM_PKA_STRONGEST_BASIC>
-4.82973315095123

> <JCHEM_POLAR_SURFACE_AREA>
148.01000000000002

> <JCHEM_REFRACTIVITY>
109.42229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,14S,15S)-4-methoxy-15-methyl-5-(sulfamoyloxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-trien-14-yl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08416

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9BETA,13ALPHA,14BETA,17ALPHA)-2-METHOXYESTRA-1,3,5(10)-TRIENE-3,17-DIYL DISULFAMATE

$$$$


name: POF
definition_checksum: be2e56ef10649a3a0e4e7977d2a410ab
format: sdf
definition:
POF
  Mrv0541 02241214052D          

 36 40  0  0  0  0            999 V2000
    4.9914   -0.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9113    0.2696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5698    1.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0750    0.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1011    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5610    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8277   -0.8941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7509    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4809   -0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0210   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -0.3540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8311   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.2696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6707   -0.3540    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6795    0.1137    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9495   -0.6659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4094   -1.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4007   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196   -1.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2196    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297    0.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -0.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7597   -0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0297   -1.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1099   -0.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0002    0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200    1.6728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3799    1.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0530   -0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3 23  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  1  0  0  0
 16 20  1  0  0  0  0
 16 35  1  6  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 36  1  6  0  0  0
 18 19  1  0  0  0  0
 18 21  1  1  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08418

> <SMILES>
[H][C@]12CC[C@]3(C)C(=O)N(CC4=CC=CN=C4)C(=O)C[C@@]3([H])[C@]1([H])CCC1=C2C=CC(OS(N)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N3O5S/c1-24-9-8-19-18-7-5-17(32-33(25,30)31)11-16(18)4-6-20(19)21(24)12-22(28)27(23(24)29)14-15-3-2-10-26-13-15/h2-3,5,7,10-11,13,19-21H,4,6,8-9,12,14H2,1H3,(H2,25,30,31)/t19-,20-,21+,24+/m1/s1

> <INCHI_KEY>
InChIKey=LSJKARAMQNGZDF-YOEKFXIASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
49.05317391927595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
469.167141679

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27N3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,7S,10S)-7-methyl-4,6-dioxo-5-(pyridin-3-ylmethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-11(16),12,14-trien-14-yl sulfamate

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.3967880010000004

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
469.553

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.851209658110719

> <JCHEM_PKA_STRONGEST_BASIC>
4.81111457237983

> <JCHEM_POLAR_SURFACE_AREA>
119.66000000000001

> <JCHEM_REFRACTIVITY>
121.19799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,7S,10S)-7-methyl-4,6-dioxo-5-(pyridin-3-ylmethyl)-5-azatetracyclo[8.8.0.0^{2,7}.0^{11,16}]octadeca-11(16),12,14-trien-14-yl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08418

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4aS,4bR,10bS,12aS)-12a-methyl-1,3-dioxo-2-(pyridin-3-ylmethyl)-1,2,3,4,4a,4b,5,6,10b,11,12,12a-dodecahydronaphtho[2,1-f]isoquinolin-8-yl sulfamate

$$$$


name: POT
definition_checksum: a52263dda786f7e8a731266a77698f14
format: sdf
definition:
POT
  Mrv0541 02241214052D          

 17 17  0  0  0  0            999 V2000
    0.4704   -0.3150    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2440    0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0579   -1.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850   -0.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8995   -0.3150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8995    0.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3285   -0.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -1.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4721   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7577   -0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -1.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8830    0.3994    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  6  0  0  0
  1  3  2  0  0  0  0
  1 16  1  1  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  6  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08419

> <SMILES>
[H][C@](CC)(COC1=CC=CC=C1)O[P@](C)(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H16ClO3P/c1-3-10(15-16(2,12)13)9-14-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3/t10-,16+/m0/s1

> <INCHI_KEY>
InChIKey=YEIXDWIEYXZUBR-MGPLVRAMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.5881996834815

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
262.052558597

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H16ClO3P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.817480814

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MASS>
262.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.851898084960938

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
64.72700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(R)-((2S)-1-phenoxybutan-2-yl chloro(methyl)phosphinate)

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08419

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-(PHENOXYMETHYL)PROPYL METHYLPHOSPHONOCHLORIDOATE

$$$$


name: PPB
definition_checksum: 053f8ed2ff9abec6014e2155aba24580
format: sdf
definition:
PPB
  Mrv0541 02241214052D          

 35 37  0  0  0  0            999 V2000
   -2.6196    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1907    0.9862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -0.2513    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    0.5737    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1907   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6196   -0.6638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919    0.6507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.9862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4762    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4762   -0.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3245    1.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    1.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -0.4112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3341   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631    0.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7631   -0.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -1.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0486   -2.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1196   -1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612    0.1408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3019   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4735   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604   -2.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0757   -2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042   -1.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5173   -0.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052    1.1577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    0.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.8019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
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  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  5  4  1  1  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 33  1  1  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  6  0  0  0
  9 12  1  0  0  0  0
  9 34  1  1  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  1  0  0  0
 17 35  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  3  0  0  0  0
 25 31  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08420

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H27BN4O4/c25-15-18-9-4-8-17(12-18)14-21(24(31)32)27-22(29)20-10-5-11-28(20)23(30)19(26)13-16-6-2-1-3-7-16/h1-4,6-9,12,19-21,31-32H,5,10-11,13-14,26H2,(H,27,29)/t19-,20+,21+/m1/s1

> <INCHI_KEY>
InChIKey=UFOIPTZMXQILSG-HKBOAZHASA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.91825239537566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
434.212535838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27BN4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-2-(3-cyanophenyl)ethyl]boronic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
2.1939999999999995

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MASS>
434.296

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.550305987086837

> <JCHEM_PKA_STRONGEST_BASIC>
7.701533784870011

> <JCHEM_POLAR_SURFACE_AREA>
139.68

> <JCHEM_REFRACTIVITY>
115.59880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-{[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}-2-(3-cyanophenyl)ethylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08420

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{[1-(2-AMINO-3-PHENYL-PROPIONYL)-PYRROLIDINE-2-CARBONYL]-AMINO}-2-(3-CYANO-PHENYL)-ETHANEBORONIC ACID

$$$$


name: PPL
definition_checksum: f042f17c338571c8ad71eff20d639677
format: sdf
definition:
PPL
  Mrv0541 02241214052D          

 14 14  0  0  0  0            999 V2000
   -0.2730    1.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730    0.5409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9875    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    0.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7020    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9875    1.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    0.5409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4415   -0.6966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559   -1.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704   -1.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7434   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5684   -0.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327    0.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  6  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  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
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08421

> <SMILES>
[H][C@]1(CCCCN1)C(=O)NC(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H20N2O/c1-10(2,3)12-9(13)8-6-4-5-7-11-8/h8,11H,4-7H2,1-3H3,(H,12,13)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=BZRGONFHSWNSQA-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.61991817703306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
184.157563272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H20N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-tert-butylpiperidine-2-carboxamide

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.818120355666667

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MASS>
184.2786

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.862859712612227

> <JCHEM_PKA_STRONGEST_BASIC>
8.875345297541168

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
53.1898

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-tert-butylpiperidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08421

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PIPERIDINE-2-CARBOXYLIC ACID TERT-BUTYLAMIDE

$$$$


name: PPX
definition_checksum: b8b74cc1b282bbf7238579ec32ffaa10
format: sdf
definition:
PPX
  Mrv0541 02241214052D          

 30 32  0  0  0  0            999 V2000
   -1.9286   -1.0365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1440   -0.7816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5309   -1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7025   -2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0894   -2.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4871   -2.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586   -3.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0455   -3.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9725    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1879    0.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    0.5774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4994    1.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2530    1.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8051    1.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7849    2.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0704    1.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6441    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730    1.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    1.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2164    0.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019    0.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7875    0.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654   -1.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096    1.0799    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 10  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
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  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
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 14 30  1  6  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
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 21 22  1  0  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>
DB08422

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCCNC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O2/c22-18(15-16-5-2-1-3-6-16)21(28)26-14-4-7-19(26)20(27)25-13-12-24-17-8-10-23-11-9-17/h1-3,5-6,8-11,18-19H,4,7,12-15,22H2,(H,23,24)(H,25,27)/t18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=GEIDRYBJURDUSW-MOPGFXCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.54431562452817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
381.216475133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H27N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-{2-[(pyridin-4-yl)amino]ethyl}pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
0.99

> <JCHEM_LOGP>
0.2873216583333329

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
381.4714

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.294884057160651

> <JCHEM_PKA_STRONGEST_BASIC>
8.855548488637437

> <JCHEM_POLAR_SURFACE_AREA>
100.35000000000001

> <JCHEM_REFRACTIVITY>
108.9476

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[2-(pyridin-4-ylamino)ethyl]pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08422

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[PHENYLALANINYL-PROLINYL]-[2-(PYRIDIN-4-YLAMINO)-ETHYL]-AMINE

$$$$


name: PQA
definition_checksum: f39f663a2c79b9893ddac3b140f69420
format: sdf
definition:
PQA
  Mrv0541 02241214052D          

 28 31  0  0  0  0            999 V2000
   -1.9872    0.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9872   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3197   -1.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747   -1.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3997   -1.8023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6546   -1.0177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4392   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8369   -1.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0085   -0.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7931    0.0021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954    0.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5351   -0.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780   -1.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3636    0.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  8  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08423

> <SMILES>
NC1=C(C=NN1C1=CC=C(F)C=C1)C(=O)C1=CC(OC2CCNCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2

> <INCHI_KEY>
InChIKey=QKZZJXRGCHXIAI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.781754812593604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
380.164854141

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-{[3-(piperidin-4-yloxy)phenyl]carbonyl}-1H-pyrazol-5-amine

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.057571274666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MASS>
380.4154

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.722747700200383

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
105.7849

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-fluorophenyl)-4-{[3-(piperidin-4-yloxy)phenyl]carbonyl}pyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08423

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL][3-(PIPERIDIN-4-YLOXY)PHENYL]METHANONE

$$$$


name: PQB
definition_checksum: d52827e88943c4d2674a91398b7d9ef6
format: sdf
definition:
PQB
  Mrv0541 02241214052D          

 28 30  0  0  0  0            999 V2000
   -1.6234   -0.1983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4519   -1.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982   -1.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -2.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0039   -1.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -1.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3093   -2.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1298   -2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653   -1.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2858   -1.2734    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9804   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307   -1.3408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163   -0.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6982    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    1.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4452    1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.5467    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8742    2.3717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    1.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    0.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3685    1.8387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  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 27  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 23 28  1  6  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08424

> <SMILES>
[H][C@](O)(CO)COC1=CC(=CC=C1)C(=O)C1=C(N)N(N=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18FN3O4/c20-13-4-6-14(7-5-13)23-19(21)17(9-22-23)18(26)12-2-1-3-16(8-12)27-11-15(25)10-24/h1-9,15,24-25H,10-11,21H2/t15-/m0/s1

> <INCHI_KEY>
InChIKey=IJDQETGUEUJVTB-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
37.60949784999304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
371.128134284

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18FN3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(3-{[5-amino-1-(4-fluorophenyl)-1H-pyrazol-4-yl]carbonyl}phenoxy)propane-1,2-diol

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
2.0933761309999994

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MASS>
371.3623

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.562425936840441

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.624307301399366

> <JCHEM_PKA_STRONGEST_BASIC>
2.1845950941071495

> <JCHEM_POLAR_SURFACE_AREA>
110.60000000000001

> <JCHEM_REFRACTIVITY>
97.8833

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(3-{[5-amino-1-(4-fluorophenyl)pyrazol-4-yl]carbonyl}phenoxy)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08424

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[5-AMINO-1-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL](3-{[(2R)-2,3-DIHYDROXYPROPYL]OXY}PHENYL)METHANONE

$$$$


name: PR0
definition_checksum: 6476634dfde9eb276ac5abc52ae39bcf
format: sdf
definition:
PR0
  Mrv0541 02241214052D          

 14 14  0  0  0  0            999 V2000
   -0.4881    1.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264    0.6514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9408    1.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9408    1.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2264   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4881   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -0.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -0.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -1.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6553    0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0267    1.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5655    1.5112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  6  0  0  0
  3 12  1  0  0  0  0
  3 14  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08425

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10+/m1/s1

> <INCHI_KEY>
InChIKey=SMZUMFSKQVVOOV-SCZZXKLOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.917191057047397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-3-amino-4-phenylbutan-2-ol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1739155396666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.916754985345577

> <JCHEM_PKA_STRONGEST_BASIC>
9.466157037362995

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
49.6677

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S)-3-amino-4-phenylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08425

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3(S)-AMINO-4-PHENYL-BUTAN-2(R)-OL

$$$$


name: PR2
definition_checksum: 67c5dd95aeb43a2ddeea934f743dfee5
format: sdf
definition:
PR2
  Mrv0541 02241214052D          

 30 34  0  0  0  0            999 V2000
   -2.1840   -2.7632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196   -3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -3.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8250   -2.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4895   -2.1820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6690   -2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1840   -1.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3994   -2.5082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    1.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4623    0.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1508    0.1071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8653    0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6937    1.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -0.7134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7320   -1.1983    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2471   -1.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2169   -0.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    0.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5393    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    2.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    1.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    1.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643    2.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    1.4598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3944   -0.1022    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  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 12 30  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08426

> <SMILES>
[H][C@@]1(CCN(CC2=CC3=C(N2)C=NC=C3)C1=O)NS(=O)(=O)C1=CC2=C(S1)C=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O3S2/c25-19-14(23-29(26,27)18-9-15-17(28-18)2-1-5-21-15)4-7-24(19)11-13-8-12-3-6-20-10-16(12)22-13/h1-3,5-6,8-10,14,22-23H,4,7,11H2/t14-/m0/s1

> <INCHI_KEY>
InChIKey=PLXOQMHGHDZMSX-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.918436591150396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
427.077280815

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H17N5O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-2-oxo-1-{1H-pyrrolo[2,3-c]pyridin-2-ylmethyl}pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
0.7574990343333334

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
427.5

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.876863826691036

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.63437313760776

> <JCHEM_PKA_STRONGEST_BASIC>
5.498889675715684

> <JCHEM_POLAR_SURFACE_AREA>
108.05000000000001

> <JCHEM_REFRACTIVITY>
106.8453

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3S)-2-oxo-1-{1H-pyrrolo[2,3-c]pyridin-2-ylmethyl}pyrrolidin-3-yl]thieno[3,2-b]pyridine-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08426

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THIENO[3,2-B]PYRIDINE-2-SULFONIC ACID [2-OXO-1-(1H-PYRROLO[2,3-C]PYRIDIN-2-YLMETHYL)-PYRROLIDIN-3-YL]-AMIDE

$$$$


name: PRE
definition_checksum: f85a34437dd19940765cdf9b2c412219
format: sdf
definition:
PRE
  Mrv0541 02241214052D          

 17 17  0  0  0  0            999 V2000
   -0.1731   -0.0381    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8876    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8876    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1731    1.6119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1731    2.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    1.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5414    0.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5604   -0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3849   -0.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2142   -0.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4759   -0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4260   -1.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2505   -1.5525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9888   -2.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    1.9039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  1  0  0  0
  1 11  1  6  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  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 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08427

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O6/c11-6-1-3-10(4-2-6,9(15)16)5-7(12)8(13)14/h1-4,6,11H,5H2,(H,13,14)(H,15,16)/t6-,10-

> <INCHI_KEY>
InChIKey=FPWMCUPFBRFMLH-HDKIZWTHSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
19.67718593670013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
226.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1r,4r)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
0.06097045266666673

> <ALOGPS_LOGS>
-0.80

> <JCHEM_MASS>
226.1828

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.87542455823727

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.891510507673819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1244212194274494

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
53.55400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.60e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1r,4r)-1-(2-carboxy-2-oxoethyl)-4-hydroxycyclohexa-2,5-diene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08427

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PREPHENIC ACID

$$$$


name: PS0
definition_checksum: 62a185047c04a990b84d123e4e00dc7a
format: sdf
definition:
PS0
  Mrv0541 02241214052D          

 14 14  0  0  0  0            999 V2000
   -0.4858    0.9907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    0.5782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9431    0.9907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9431    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -0.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -1.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576    0.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0289    1.1269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.4380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  1  0  0  0
  3 12  1  0  0  0  0
  3 14  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08428

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H15NO/c1-8(12)10(11)7-9-5-3-2-4-6-9/h2-6,8,10,12H,7,11H2,1H3/t8-,10-/m0/s1

> <INCHI_KEY>
InChIKey=SMZUMFSKQVVOOV-WPRPVWTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.874232008312816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
165.115364107

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-3-amino-4-phenylbutan-2-ol

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.1739155396666665

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MASS>
165.2322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.916754985345577

> <JCHEM_PKA_STRONGEST_BASIC>
9.466157037362995

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
49.6677

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S)-3-amino-4-phenylbutan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08428

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3(S)-AMINO-4-PHENYL-BUTAN-2(S)-OL

$$$$


name: PS4
definition_checksum: e2624db904edc93e26d60f55eefa2040
format: sdf
definition:
PS4
  Mrv0541 02241214052D          

 34 36  0  0  0  0            999 V2000
   -4.8612    0.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3250    0.9840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4966    0.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4646    2.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8771    1.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935   -2.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8504   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350   -0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8396   -1.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4527   -0.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2373   -1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8066   -1.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -1.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -0.2907    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8002   -0.9038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    0.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2812   -0.0779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4286    1.3196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    0.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5721    0.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2865    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155    1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -1.1554    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0664    0.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  3  2  0  0  0  0
  2 31  1  0  0  0  0
  3 29  1  0  0  0  0
  3 30  1  0  0  0  0
  4  5  1  0  0  0  0
  4 31  2  0  0  0  0
  5 30  2  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8  9  1  6  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 33  1  1  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 24 25  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 27 34  1  6  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08429

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O4S/c1-32(30,31)21-9-3-6-17(13-21)23(29)26-15-20-8-4-10-27(20)22(28)14-19(25)12-16-5-2-7-18(24)11-16/h2-3,5-7,9,11,13,19-20H,4,8,10,12,14-15,25H2,1H3,(H,26,29)/t19-,20+/m1/s1

> <INCHI_KEY>
InChIKey=QRGBOABBMKYMLG-UXHICEINSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
49.353647562256995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
477.148904796

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H28ClN3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.5888030773333335

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
478.004

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
19.69576676995377

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.032387331948517

> <JCHEM_PKA_STRONGEST_BASIC>
8.916632287935363

> <JCHEM_POLAR_SURFACE_AREA>
109.57000000000001

> <JCHEM_REFRACTIVITY>
125.43989999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl]methyl}-3-methanesulfonylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08429

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(2S)-1-[(3R)-3-amino-4-(3-chlorophenyl)butanoyl]pyrrolidin-2-yl}methyl)-3-(methylsulfonyl)benzamide

$$$$


name: PSG
definition_checksum: 87a12f5cb647fe23f40dd4cc4085395a
format: sdf
definition:
PSG
  Mrv0541 02241214052D          

 26 27  0  0  0  0            999 V2000
    1.0447   -1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0447   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -2.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -2.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4736   -3.2858    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4736   -4.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -2.8733    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.3842   -1.6358    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -0.8108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0987   -0.3983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0987    0.4267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3842    0.8392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3302    0.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0447    0.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132   -0.8108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8132    0.8392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842    1.6642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302   -0.3983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592    0.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7596   -1.2582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -0.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8899    1.1311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.0106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 22  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  6  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 13 18  1  1  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 14 19  1  6  0  0  0
 14 25  1  1  0  0  0
 15 16  1  1  0  0  0
 15 20  1  0  0  0  0
 15 26  1  6  0  0  0
 16 21  1  0  0  0  0
M  CHG  2   7   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08430

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(SC2=CC=C(C=C2)[N+]([O-])=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO7S/c14-5-8-9(15)10(16)11(17)12(20-8)21-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
InChIKey=IXFOBQXJWRLXMD-ZIQFBCGOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
29.36601302951995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
317.056922529

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.2605538616666665

> <ALOGPS_LOGS>
-1.39

> <JCHEM_MASS>
317.315

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.347589047316966

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.464949597137466

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979762413440323

> <JCHEM_POLAR_SURFACE_AREA>
135.97

> <JCHEM_REFRACTIVITY>
74.0447

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-nitrophenyl)sulfanyl]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08430

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PARA-NITROPHENYL 1-THIO-BETA-D-GLUCOPYRANOSIDE

$$$$


name: PSK
definition_checksum: e41b636244ca045f3c6998dda1619ad2
format: sdf
definition:
PSK
  Mrv0541 02241214052D          

 15 14  0  0  0  0            999 V2000
   -1.5833   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -0.4241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1543   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602   -0.0116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5602    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2747   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9892   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -0.4241    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.4183   -0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038   -1.2492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.7162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0545    0.2804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    0.3045    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  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  6  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  6  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  2  0  0  0  0
 10 12  1  6  0  0  0
 10 15  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08431

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H15O4P/c1-3-6(8)5(2)7(9)4-12(10)11/h5-6,8,12H,3-4H2,1-2H3,(H,10,11)/t5-,6+/m1/s1

> <INCHI_KEY>
InChIKey=UXHVQAJQXZWLAW-RITPCOANSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.53837299115544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.07079548

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H15O4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3R,4S)-4-hydroxy-3-methyl-2-oxohexyl]phosphinic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-0.13429999999999997

> <ALOGPS_LOGS>
-0.68

> <JCHEM_MASS>
194.1654

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.794494574172408

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.0869213349717013

> <JCHEM_PKA_STRONGEST_BASIC>
-2.888483100185886

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
45.2588

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-4-hydroxy-3-methyl-2-oxohexylphosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08431

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3R,4S)-4-HYDROXY-3-METHYL-2-OXOHEXYL]PHOSPHONIC ACID

$$$$


name: PST
definition_checksum: bf55fbae065c49b3fdb47e7b03f77a76
format: sdf
definition:
PST
  Mrv0541 02241214052D          

 24 25  0  0  0  0            999 V2000
   -1.2104    2.8449    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    3.6699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    2.8449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3854    2.8449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2104    2.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    0.7824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1715    0.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    0.2975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9480    0.5524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -0.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4015   -1.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220   -1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5576   -0.3147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7069   -1.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -2.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563   -3.1569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5509   -2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2153   -3.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0244    1.0475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547    0.8742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4933   -0.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  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 22  1  6  0  0  0
  8 12  1  0  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 23  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 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 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08432

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=S)N1C=C(C)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N2O7PS/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(19-8)4-18-20(16,17)21/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,21)/t6-,7+,8+/m0/s1

> <INCHI_KEY>
InChIKey=OJRKJKYGUAALCJ-XLPZGREQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.861997802583062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
338.033758046

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N2O7PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}(sulfanylidene)phosphonous acid

> <ALOGPS_LOGP>
-0.58

> <JCHEM_LOGP>
-0.3527500363333329

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
338.274

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.256936935792286

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8248988720793964

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2402929514955847

> <JCHEM_POLAR_SURFACE_AREA>
128.56

> <JCHEM_REFRACTIVITY>
74.2758

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methoxy(sulfanylidene)phosphonous acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08432

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
THYMIDINE-5'-THIOPHOSPHATE

$$$$


name: PSY
definition_checksum: 6f86fd2cbe766578e00cf69039bc4a30
format: sdf
definition:
PSY
  Mrv0541 02241214052D          

 12 12  0  0  0  0            999 V2000
    2.1208    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064    0.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -0.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919    0.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -0.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0226   -0.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7370   -0.5099    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3245    0.2046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515   -0.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1660   -0.5099    0.0000 C   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
  3  1  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12 11  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08433

> <SMILES>
C=CS(=O)(=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3S/c1-2-12(9,10)11-8-6-4-3-5-7-8/h2-7H,1H2

> <INCHI_KEY>
InChIKey=CILDJVVXNMDAGY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.2575396113114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
184.019414812

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H8O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl ethene-1-sulfonate

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
1.8078934746666664

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MASS>
184.212

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.686255087281

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
44.94840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenyl ethenesulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08433

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
phenyl ethenesulfonate

$$$$


name: PTC
definition_checksum: c3bade1b7bf01cb70c91fdbffdcc6f3b
format: sdf
definition:
PTC
  Mrv0541 02241214052D          

 24 25  0  0  0  0            999 V2000
   -1.6785    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930    0.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    1.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5515    1.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2660    2.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390    0.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5755    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899    0.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2899   -1.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0044   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7189   -1.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640    0.4546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4333   -0.7829    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1478   -0.3704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8458   -1.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -0.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    2.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    1.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2739    0.8675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3769    0.8675    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
 16  1  1  1  0  0  0
  3  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  1  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  1  0  0  0
  8 16  1  0  0  0  0
  8 23  1  6  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 24  1  6  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08434

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO7P/c1-13-11(14)9-8(10(9)12(15)16)6-2-4-7(5-3-6)20-21(17,18)19/h2-5,8-10H,1H3,(H,13,14)(H,15,16)(H2,17,18,19)/t8-,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=GIIUHKRUTUSHAB-IVZWLZJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.919442068258764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
315.050788319

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14NO7P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-0.3406789246666663

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MASS>
315.2158

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.915601360378336

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7841052032414106

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6042003622787018

> <JCHEM_POLAR_SURFACE_AREA>
133.16

> <JCHEM_REFRACTIVITY>
70.49910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08434

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-METHYLCARBAMOYL-3-(4-PHOSPHONOOXY-PHENYL)-CYCLOPROPANECARBOXYLIC ACID

$$$$


name: PTG
definition_checksum: e22f5783375f66b1069a4db1df0508ee
format: sdf
definition:
PTG
  Mrv0541 02241214052D          

 24 24  0  0  0  0            999 V2000
   -3.9683   -3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -3.0582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0122   -2.2512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -1.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0560   -1.1893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -0.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0999   -0.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3153    0.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1437    0.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6958    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5162    1.4614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833    2.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6100    1.2701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3244    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0389    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4678    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1823    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    1.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3257    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6112    0.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794    0.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  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
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 24  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
 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  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08435

> <SMILES>
[H][C@]1(C\C=C\CCCC(O)=O)C=CC(=O)\C1=C/C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-2-3-4-5-6-10-13-18-17(15-16-19(18)21)12-9-7-8-11-14-20(22)23/h6-7,9-10,13,15-17H,2-5,8,11-12,14H2,1H3,(H,22,23)/b9-7+,10-6+,18-13-/t17-/m0/s1

> <INCHI_KEY>
InChIKey=VHRUMKCAEVRUBK-XOVNXQNQSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.87152288302247

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
316.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-7-[(1S,5Z)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.457149731333333

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MASS>
316.4345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.786482545828832

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.658500253952263

> <JCHEM_PKA_STRONGEST_BASIC>
-5.001707861342161

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
98.4503

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-7-[(1S,5Z)-5-[(2E)-oct-2-en-1-ylidene]-4-oxocyclopent-2-en-1-yl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08435

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5E,14E)-11-oxoprosta-5,9,12,14-tetraen-1-oic acid

$$$$


name: PU6
definition_checksum: 9ed439cd5d764ab8f5db382d98ddb942
format: sdf
definition:
PU6
  Mrv0541 02241214052D          

 24 27  0  0  0  0            999 V2000
    0.1768    2.5639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184    1.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4469    0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0600   -0.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8669    0.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    0.7319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169    0.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1044   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5169   -1.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7274   -1.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9737   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2593   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697   -1.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4552   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688   -1.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1697    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8841   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6688    0.1054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1537   -0.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  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  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  2  0  0  0  0
 20 24  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>
DB08436

> <SMILES>
CCCCN1C(CC2=CC3=C(OCO3)C=C2)=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)

> <INCHI_KEY>
InChIKey=JCDXXNIRWRRGBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01945987173738

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
325.153874877

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5972003683333336

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
325.3651

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.59576106219564

> <JCHEM_PKA_STRONGEST_BASIC>
5.0655820643953575

> <JCHEM_POLAR_SURFACE_AREA>
88.08000000000001

> <JCHEM_REFRACTIVITY>
90.29910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butylpurin-6-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-

$$$$


name: PUY
definition_checksum: 6c3a453bfcb16120ce13319e62361ab2
format: sdf
definition:
PUY
  Mrv0541 02241214052D          

 39 42  0  0  0  0            999 V2000
   -1.8689    1.2910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1152    1.6265    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0290    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6964    2.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4501    2.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6102    3.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    3.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2776    4.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0313    3.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3059    1.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6987    4.3867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125    5.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    1.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9800    1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    0.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181    0.0911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4030   -0.5763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9181   -1.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1730   -2.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -1.8708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -2.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -3.1083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -3.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6721   -4.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3866   -4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9576   -3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730   -3.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6881   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.9888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340   -1.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1334   -0.1638    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5340    0.3211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    1.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.1825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -1.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248   -1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2248    0.4129    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 13  1  0  0  0  0
  2 35  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 16 36  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 31  1  0  0  0  0
 18 37  1  6  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 31 38  1  1  0  0  0
 33 34  1  6  0  0  0
 33 39  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08437

> <SMILES>
[H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1

> <INCHI_KEY>
InChIKey=RXWNCPJZOCPEPQ-NVWDDTSBSA-N

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
49.46178038779631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
471.223017073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N7O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.29873975099999955

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
471.5096

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.064599521941577

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.349177339745417

> <JCHEM_PKA_STRONGEST_BASIC>
8.033215676864211

> <JCHEM_POLAR_SURFACE_AREA>
160.88

> <JCHEM_REFRACTIVITY>
122.9609

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
puromycin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PUROMYCIN

$$$$


name: PVC
definition_checksum: fcc3f58d147b70beba7f4fd8aad26e0e
format: sdf
definition:
PVC
  Mrv0541 02241214062D          

 32 31  0  0  0  0            999 V2000
    4.2465    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465    0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5321   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1030   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6740   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0406    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7552   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1842   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8987    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6133   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6756    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901   -0.2551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1046    0.1574    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8192   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5336    0.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482   -0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192   -1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046    0.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901   -1.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611   -0.2551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482    1.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8192    1.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0423   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7568    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4713   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3901    0.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1046   -0.4266    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 25  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 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  6  0  0  0
 16 31  1  6  0  0  0
 17 18  1  0  0  0  0
 17 23  1  6  0  0  0
 17 32  1  6  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08438

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H40O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(24)30-16-17(23)19(25)20(26)21(27)22(28)29/h17,19,23,25-27H,2-16H2,1H3,(H,28,29)/b21-20-/t17-,19+/m0/s1

> <INCHI_KEY>
InChIKey=XWTWKBKNEMLBKW-KCWNHAIFSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.75479510043389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
432.272318256

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H40O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4R,5S)-6-(hexadecanoyloxy)-2,3,4,5-tetrahydroxyhex-2-enoic acid

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.109690568666666

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
432.5482

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.491509277158739

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0345968886489803

> <JCHEM_PKA_STRONGEST_BASIC>
-3.559465879471589

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
114.11569999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4R,5S)-6-(hexadecanoyloxy)-2,3,4,5-tetrahydroxyhex-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08438

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E,4R,5S)-2,3,4,5-TETRAHYDROXY-6-(PALMITOYLOXY)HEX-2-ENOIC ACID

$$$$


name: PXB
definition_checksum: 080ca123f21f50373ec4098d50a087f7
format: sdf
definition:
PXB
  Mrv0541 02241214062D          

 26 28  0  0  0  0            999 V2000
   -3.7588    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0443    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3298    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    1.9192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9009    1.5067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3134    0.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4884    2.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1864    0.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9570   -0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7107    0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0432   -0.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627   -0.4208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -1.1353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301   -1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6016   -2.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9886   -2.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039   -2.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0324   -1.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -1.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    0.9993    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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08439

> <SMILES>
CCC(=O)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C)ON=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O4S/c1-3-17(22)21-26(23,24)16-11-9-14(10-12-16)18-13(2)25-20-19(18)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=TZRHLKRLEZJVIJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.00432397564695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
370.098727764

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzene]sulfonyl}propanamide

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.512828510666668

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
370.422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.2414483669013725

> <JCHEM_PKA_STRONGEST_BASIC>
0.4173765722429362

> <JCHEM_POLAR_SURFACE_AREA>
89.27

> <JCHEM_REFRACTIVITY>
98.9008

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08439

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
parecoxib

$$$$


name: PXX
definition_checksum: 5bf780406e5af781f47043bf10cabeac
format: sdf
definition:
PXX
  Mrv0541 02241214062D          

 18 20  0  0  0  0            999 V2000
    0.8283    2.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    1.8477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283    1.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0658   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -1.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0592   -1.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6467   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4092    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08440

> <SMILES>
CC(=O)NC1=C2C=CC=NC2=C2N=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)

> <INCHI_KEY>
InChIKey=AAJXINSCZMZERD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.071221624960856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
237.090211989

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H11N3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1,10-phenanthrolin-5-yl)acetamide

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.5262654940000002

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MASS>
237.2566

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.534531572643314

> <JCHEM_PKA_STRONGEST_BASIC>
4.638669396049469

> <JCHEM_POLAR_SURFACE_AREA>
54.88

> <JCHEM_REFRACTIVITY>
68.7636

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1,10-phenanthrolin-5-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08440

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1,10-phenanthrolin-5-ylacetamide

$$$$


name: PY8
definition_checksum: 13db8f360f6a763b9205818e93cebfa1
format: sdf
definition:
PY8
  Mrv0541 02241214062D          

 22 24  0  0  0  0            999 V2000
    4.9485   -0.1974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2341    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    0.2151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -1.0224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   -1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5031   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6781   -2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4232   -1.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -1.0224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.7891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1486   -0.8674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617   -0.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0528    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6617    1.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0906    1.4526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 22  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  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08441

> <SMILES>
BrC1=C2NCCCNS(=O)(=O)C3=CC=CC(NC(N=C1)=N2)=C3

> <INCHI_IDENTIFIER>
InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)

> <INCHI_KEY>
InChIKey=AWSQADBSXFTFKL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
33.700138112624316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
383.005158054

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H14BrN5O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.7225771670000003

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
384.252

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.767194754313266

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.183250242035138

> <JCHEM_PKA_STRONGEST_BASIC>
5.087269476598341

> <JCHEM_POLAR_SURFACE_AREA>
96.00999999999999

> <JCHEM_REFRACTIVITY>
89.23560000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-13$l^{6}-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1^{3,7}]nonadeca-1(17),3,5,7(19),14(18),15-hexaene-13,13-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE

$$$$


name: PY9
definition_checksum: 2ba7e10be30856b73d3666496538a365
format: sdf
definition:
PY9
  Mrv0541 02241214062D          

 23 25  0  0  0  0            999 V2000
    0.0558   -0.4522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6797   -1.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8513   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2382   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    0.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0241   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    2.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2820   -1.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8951   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535   -0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -0.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    0.8577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0120    0.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -2.4054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    0.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    0.2978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4 15  2  0  0  0  0
  5  1  1  0  0  0  0
  6 16  1  6  0  0  0
  6 17  1  0  0  0  0
  6 23  1  1  0  0  0
  7 17  1  0  0  0  0
  8 16  2  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11  9  2  0  0  0  0
 14 12  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 10  1  0  0  0  0
 18  7  1  0  0  0  0
 20  5  2  0  0  0  0
 21  2  1  0  0  0  0
 22  4  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08442

> <SMILES>
[H][C@@]1(CCCN1C(=O)C1=C(O)C=C(O)C=C1)C1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NO3/c1-12-5-2-3-6-14(12)16-7-4-10-19(16)18(22)15-9-8-13(20)11-17(15)21/h2-3,5-6,8-9,11,16,20-21H,4,7,10H2,1H3/t16-/m1/s1

> <INCHI_KEY>
InChIKey=TWODFUZHWYZBHZ-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.731671223458626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
297.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
4.017566641666667

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
297.3484

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.407993787868227

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.017168839347734

> <JCHEM_PKA_STRONGEST_BASIC>
-0.882514850957084

> <JCHEM_POLAR_SURFACE_AREA>
60.77000000000001

> <JCHEM_REFRACTIVITY>
85.75659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08442

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(2R)-2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}benzene-1,3-diol

$$$$


name: PYU
definition_checksum: 184bea331cfa814b35b4ac560e2c3a00
format: sdf
definition:
PYU
  Mrv0541 02241214062D          

 16 17  0  0  0  0            999 V2000
    0.7525   -0.7107    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -1.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1650   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3400   -1.9802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3909    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4670    0.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1054    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6764   -0.7107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7525    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  3 10  1  0  0  0  0
  4  2  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
  9  2  2  0  0  0  0
  9 12  1  0  0  0  0
 10  4  2  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08443

> <SMILES>
OC1=CC(O)=C(C(=O)N2C=CC=C2)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H9NO4/c13-7-5-8(14)10(9(15)6-7)11(16)12-3-1-2-4-12/h1-6,13-15H

> <INCHI_KEY>
InChIKey=RYGSNHBTZDYVSS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.836416608261807

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
219.053157781

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1H-pyrrol-1-yl)carbonyl]benzene-1,3,5-triol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.3164175113333334

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MASS>
219.1935

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.91793701642939

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.664407372630482

> <JCHEM_PKA_STRONGEST_BASIC>
-3.539960209089766

> <JCHEM_POLAR_SURFACE_AREA>
82.69000000000001

> <JCHEM_REFRACTIVITY>
56.700300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(pyrrol-1-yl)carbonyl]benzene-1,3,5-triol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08443

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1H-pyrrol-1-ylcarbonyl)benzene-1,3,5-triol

$$$$


name: PZ2
definition_checksum: 0c311c52af5095b13775872b3351daf1
format: sdf
definition:
PZ2
  Mrv0541 02241214062D          

 27 30  0  0  0  0            999 V2000
    2.7928   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2217   -1.6441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072   -2.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7928   -1.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081   -1.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -1.2316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677    0.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6913    1.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    0.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3942   -0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4128   -0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3238   -1.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1308   -0.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8337    0.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0267    0.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689   -1.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927    0.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9997    0.1949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4747    0.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    2.1327    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    0.2204    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
  5  6  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 23 24  3  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08444

> <SMILES>
CC1=CC(=CC(OC2=C(Br)C=C(CC3=NNC4=NN=CC=C34)C=C2)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H14BrN5O/c1-12-6-14(11-22)8-15(7-12)27-19-3-2-13(9-17(19)21)10-18-16-4-5-23-25-20(16)26-24-18/h2-9H,10H2,1H3,(H,24,25,26)

> <INCHI_KEY>
InChIKey=YYGZQXRLQMFHDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.06755769334495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
419.038172742

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14BrN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
4.070594739333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
420.262

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.269201246159312

> <JCHEM_PKA_STRONGEST_BASIC>
1.912676241617004

> <JCHEM_POLAR_SURFACE_AREA>
87.48

> <JCHEM_REFRACTIVITY>
107.67190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(2-bromo-4-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-methylbenzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08444

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[2-bromo-4-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-methylbenzonitrile

$$$$


name: PZF
definition_checksum: 1f1db232357cd10c043106e431673181
format: sdf
definition:
PZF
  Mrv0541 02241214062D          

 31 34  0  0  0  0            999 V2000
    0.3465   -3.8432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4740   -3.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    1.6897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5141    2.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6887   -0.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9266    0.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3246   -5.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    4.9897    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5141    4.1647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2286    2.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9431    2.5147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    3.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    4.1647    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1816    1.2048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9662    1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016    0.4202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038   -0.1610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5327   -1.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3532   -1.5822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -2.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9589   -3.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -4.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -3.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    1.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    1.7815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 29  2  0  0  0  0
  2 28  1  0  0  0  0
  2 27  2  0  0  0  0
  3 27  1  0  0  0  0
  3 26  2  0  0  0  0
  4 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4  5  1  1  0  0  0
  4 30  1  6  0  0  0
  5 13  2  0  0  0  0
  5  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 22  2  0  0  0  0
  7 19  1  0  0  0  0
  7 17  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  6  0  0  0
 17 31  1  1  0  0  0
 19 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08445

> <SMILES>
[H][C@]1(N)CN(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)C1=CC(=NC=N1)C1=CC=C(OC)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F3N5O/c1-29-20-3-2-11(7-25-20)18-6-19(27-10-26-18)28-8-13(17(24)9-28)12-4-15(22)16(23)5-14(12)21/h2-7,10,13,17H,8-9,24H2,1H3/t13-,17+/m1/s1

> <INCHI_KEY>
InChIKey=IFKWHPAWYJARQJ-DYVFJYSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.29461440468135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
401.146344838

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18F3N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.196877767666666

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
401.385

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.44447601819472

> <JCHEM_POLAR_SURFACE_AREA>
77.16000000000001

> <JCHEM_REFRACTIVITY>
102.5254

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1-[6-(6-methoxypyridin-3-yl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08445

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S)-1-[6-(6-METHOXYPYRIDIN-3-YL)PYRIMIDIN-4-YL]-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE

$$$$


name: PZL
definition_checksum: 1537cb7e4bf97d606111f5663cc6d8e4
format: sdf
definition:
PZL
  Mrv0541 02241214062D          

 28 31  0  0  0  0            999 V2000
   -2.7940   -4.1791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391   -3.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2842   -2.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8362   -1.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1333   -0.5991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7743   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222   -1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4153   -1.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7124   -0.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.2560    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -0.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987   -1.1391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016    0.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3495    0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7085    0.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    1.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    1.8822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9635    2.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    2.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    2.7072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7481    1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4626    1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.2947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  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
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08446

> <SMILES>
FC1=C(CC2=NNC3=NN=CC=C23)C=CC(Br)=C1OC1=CC(=CC(Cl)=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H10BrClFN5O/c20-15-2-1-11(7-16-14-3-4-24-26-19(14)27-25-16)17(22)18(15)28-13-6-10(9-23)5-12(21)8-13/h1-6,8H,7H2,(H,25,26,27)

> <INCHI_KEY>
InChIKey=OHQMEDBYNUAVNE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.92921240668893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
456.974128526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H10BrClFN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
4.303919962666666

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MASS>
458.671

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.212132316935628

> <JCHEM_PKA_STRONGEST_BASIC>
1.8925228346875902

> <JCHEM_POLAR_SURFACE_AREA>
87.48

> <JCHEM_REFRACTIVITY>
107.65190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(6-bromo-2-fluoro-3-{1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl}phenoxy)-5-chlorobenzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08446

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[6-bromo-2-fluoro-3-(1H-pyrazolo[3,4-c]pyridazin-3-ylmethyl)phenoxy]-5-chlorobenzonitrile

$$$$


name: PZZ
definition_checksum: 35a89d3a8407b34a0f3103f100b17067
format: sdf
definition:
PZZ
  Mrv0541 02241214062D          

 17 18  0  0  0  0            999 V2000
   -1.0300    0.1178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -0.7072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395    0.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2395   -0.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000    1.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    1.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8620    2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -3.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  2  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08447

> <SMILES>
CN(C)CC1=CNC2=C1C=CC=C2CCCO

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O/c1-16(2)10-12-9-15-14-11(6-4-8-17)5-3-7-13(12)14/h3,5,7,9,15,17H,4,6,8,10H2,1-2H3

> <INCHI_KEY>
InChIKey=KKQDXWHOFSMCSA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.525504534067238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
232.157563272

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
1.979284678666667

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MASS>
232.3214

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.439081051239434

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.778709083824161

> <JCHEM_PKA_STRONGEST_BASIC>
9.330702067748087

> <JCHEM_POLAR_SURFACE_AREA>
39.260000000000005

> <JCHEM_REFRACTIVITY>
71.8591

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3-[(dimethylamino)methyl]-1H-indol-7-yl}propan-1-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08447

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{3-[(DIMETHYLAMINO)METHYL]-1H-INDOL-7-YL}PROPAN-1-OL

$$$$


name: Q22
definition_checksum: 6071952142e6f20bb989ebf33b83b401
format: sdf
definition:
Q22
  Mrv0541 02241214062D          

 30 34  0  0  0  0            999 V2000
    0.0134    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    2.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    2.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    1.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5857    2.3749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    1.1374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1568   -0.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0134    1.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0422   -0.4581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6470    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2886   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6280   -1.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4163   -1.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4444   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0491    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8375   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0211   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -1.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0448    0.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  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  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 25  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  6  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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08448

> <SMILES>
[H][C@]12C=CCC=C1C=CC1=CC(O)=CC=C1N2CC1=NC2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N7O/c22-19-18-20(27-21(23)26-19)24-10-14(25-18)11-28-16-4-2-1-3-12(16)5-6-13-9-15(29)7-8-17(13)28/h2-10,16,29H,1,11H2,(H4,22,23,24,26,27)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=PCBWLKUEKANDCL-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74648407315739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
385.165108265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H19N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.327464993

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MASS>
385.4219

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.8655325298425

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.158068451848216

> <JCHEM_PKA_STRONGEST_BASIC>
3.000378977869715

> <JCHEM_POLAR_SURFACE_AREA>
127.07

> <JCHEM_REFRACTIVITY>
117.42469999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-2-[(2,4-diaminopteridin-6-yl)methyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-3,5,7,9,11,14-hexaen-6-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08448

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4aS)-5-[(2,4-diaminopteridin-6-yl)methyl]-4a,5-dihydro-2H-dibenzo[b,f]azepin-8-ol

$$$$


name: Q74
definition_checksum: 300ac8a2359a07186bbdeef90de13ab7
format: sdf
definition:
Q74
  Mrv0541 02241214062D          

 26 29  0  0  0  0            999 V2000
    2.8212    2.9698    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0365    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8650    1.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    1.3559    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4234    3.2669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6388    3.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    3.5640    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    0.8993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2472    1.7925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0757    0.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277    0.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -0.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577   -1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3727   -1.7471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6277   -2.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347   -2.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6896   -3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -2.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1263   -1.9046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -1.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8408   -0.6671    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  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  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  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 15 23  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08449

> <SMILES>
OC(=O)CN1C=C(CC2=NC3=C(S2)C(F)=CC(F)=C3F)C2=CC=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H10F3N3O2S/c18-10-5-11(19)16-15(14(10)20)22-12(26-16)4-8-6-23(7-13(24)25)17-9(8)2-1-3-21-17/h1-3,5-6H,4,7H2,(H,24,25)

> <INCHI_KEY>
InChIKey=IEVFQDJUDLCOQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.51508912259273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
377.044581884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H10F3N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1H-pyrrolo[2,3-b]pyridin-1-yl}acetic acid

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.9097839939344285

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
377.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6649891906826735

> <JCHEM_PKA_STRONGEST_BASIC>
4.371455643526261

> <JCHEM_POLAR_SURFACE_AREA>
68.00999999999999

> <JCHEM_REFRACTIVITY>
86.80399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{3-[(4,5,7-trifluoro-1,3-benzothiazol-2-yl)methyl]pyrrolo[2,3-b]pyridin-1-yl}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08449

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-((4,5,7-trifluorobenzo[d]thiazol-2-yl)methyl)-1H-pyrrolo[2,3-b]pyridin-1-yl)acetic acid

$$$$


name: QIG
definition_checksum: b2f9de50f43280b2629e23ac1c40364d
format: sdf
definition:
QIG
  Mrv0541 02241214062D          

 27 31  0  0  0  0            999 V2000
   -2.4696   -3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -2.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1841   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4696   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7552   -1.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0407    0.0958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262    1.3333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    2.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    2.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    2.8257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0867    2.1583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6018    1.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    1.3333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172    0.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8172   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1027   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3262   -1.1417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08450

> <SMILES>
CC1=CC=CC(=N1)C1=NC(NC2=CC=C3NN=CC3=C2)=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N6/c1-13-5-4-8-19(23-13)21-25-18-7-3-2-6-16(18)20(26-21)24-15-9-10-17-14(11-15)12-22-27-17/h2-12H,1H3,(H,22,27)(H,24,25,26)

> <INCHI_KEY>
InChIKey=HNHRWNUXTCATSG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.35065144251988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
352.143644542

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16N6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.468356335333333

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MASS>
352.3919

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.544441103303285

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.102167085118765

> <JCHEM_PKA_STRONGEST_BASIC>
2.9363625622455767

> <JCHEM_POLAR_SURFACE_AREA>
79.38000000000001

> <JCHEM_REFRACTIVITY>
115.08900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1H-indazol-5-yl)-2-(6-methylpyridin-2-yl)quinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08450

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine

$$$$


name: QMS
definition_checksum: c8501ac30e3238c959d71d3a0cd65b31
format: sdf
definition:
QMS
  Mrv0541 02241214062D          

 15 16  0  0  0  0            999 V2000
   -2.0062    1.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917    1.3991    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7042    0.6847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8792    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.9866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772    0.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    0.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1372   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -1.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2917   -1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 15  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
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08451

> <SMILES>
CS(=O)(=O)NC1=CC=CC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O2S/c1-15(13,14)12-9-6-2-4-8-5-3-7-11-10(8)9/h2-7,12H,1H3

> <INCHI_KEY>
InChIKey=XYEPUTZVZYUENX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.027127573134983

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
222.046298264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(quinolin-8-yl)methanesulfonamide

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.5040396536666666

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MASS>
222.264

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.245055797595526

> <JCHEM_PKA_STRONGEST_BASIC>
3.6952289799216036

> <JCHEM_POLAR_SURFACE_AREA>
59.06

> <JCHEM_REFRACTIVITY>
56.66250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(quinolin-8-yl)methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08451

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(QUINOLIN-8-YL)METHANESULFONAMIDE

$$$$


name: QNO
definition_checksum: 134192c5387eeec556e9009579c076e9
format: sdf
definition:
QNO
  Mrv0541 02241214062D          

 21 22  0  0  0  0            999 V2000
   -5.1080   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3936   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6791   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6077   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -3.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -3.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656   -5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7511   -5.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -5.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -4.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -3.8451    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6077   -4.2576    0.0000 O   0  5  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
 10 20  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  CHG  2  20   1  21  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08453

> <SMILES>
CCCCCCCCCC1=[N+]([O-])C2=CC=CC=C2C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO2/c1-2-3-4-5-6-7-8-11-15-14-18(20)16-12-9-10-13-17(16)19(15)21/h9-10,12-14,20H,2-8,11H2,1H3

> <INCHI_KEY>
InChIKey=LMBFBUICIQJLPK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.682886596979166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
287.188529049

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H25NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2-nonylquinolin-1-ium-1-olate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
5.079967321000001

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MASS>
287.3966

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.879815967079742

> <JCHEM_PKA_STRONGEST_BASIC>
1.2231291025330155

> <JCHEM_POLAR_SURFACE_AREA>
45.69

> <JCHEM_REFRACTIVITY>
87.71690000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-2-nonylquinolin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08453

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-NONYL-4-HYDROXYQUINOLINE N-OXIDE

$$$$


name: QPP
definition_checksum: cc11228d701111d58a3c9d91873806b5
format: sdf
definition:
QPP
  Mrv0541 02241214062D          

 23 26  0  0  0  0            999 V2000
    1.5778    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    2.7188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    2.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    0.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212    1.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502    1.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    1.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8646    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1502   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    0.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -0.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7212   -0.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205   -2.2266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7780   -3.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -1.6837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2531   -1.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08454

> <SMILES>
CC1=CC(NC2=C3C=CC=CC3=NC(=N2)C2=CC=CC=C2)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)

> <INCHI_KEY>
InChIKey=JYCUVOXSZBECAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.53738552296047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
301.132745505

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.801885142

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MASS>
301.3452

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.48231629010481

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.957713770148677

> <JCHEM_PKA_STRONGEST_BASIC>
4.003015357758916

> <JCHEM_POLAR_SURFACE_AREA>
66.49000000000001

> <JCHEM_REFRACTIVITY>
102.16190000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08454

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-METHYL-1H-PYRAZOL-3-YL)-2-PHENYLQUINAZOLIN-4-AMINE

$$$$


name: R12
definition_checksum: c9e3295cfa9c1777d8b82b03b8604352
format: sdf
definition:
R12
  Mrv0541 02241214062D          

 23 23  0  0  0  0            999 V2000
    3.4739    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4739    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450    1.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6161    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8129    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -0.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2418    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9563   -0.1537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9563   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -1.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708    0.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0984   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595   -0.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884    1.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -2.2162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3852   -0.9787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.4457    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 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 19  1  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
  5 18  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 17  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
 13 16  1  1  0  0  0
 13 23  1  1  0  0  0
 14 15  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08455

> <SMILES>
[H][C@](C)(CC(O)=O)\C=C\C=C(/C)\C=C\C1=C(C)C=C(O)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-13(6-5-7-14(2)10-19(21)22)8-9-18-15(3)11-17(20)12-16(18)4/h5-9,11-12,14,20H,10H2,1-4H3,(H,21,22)/b7-5+,9-8+,13-6+/t14-/m1/s1

> <INCHI_KEY>
InChIKey=NGRFDFMAPACMPF-IAYLVMQDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91764197734959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
300.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.973567615333333

> <ALOGPS_LOGS>
-4.84

> <JCHEM_MASS>
300.3921

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.730679215659219

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.942572451109707

> <JCHEM_PKA_STRONGEST_BASIC>
-5.94938687560746

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
93.8163

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4E,6E,8E)-9-(4-hydroxy-2,6-dimethylphenyl)-3,7-dimethylnona-4,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08455

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
9-(4-HYDROXY-2,6-DIMETHYL-PHENYL)-3,7-DIMETHYL-NONA-4,6,8-TRIENOIC ACID

$$$$


name: R1F
definition_checksum: fb20e4069df42352ab42ebb343d99484
format: sdf
definition:
R1F
  Mrv0541 02241214062D          

 26 27  0  0  0  0            999 V2000
   -4.9065   -0.2301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -0.2301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4776   -1.0551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7631    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486   -0.2301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3342    0.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6197   -0.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1810    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6440    1.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0948    1.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9880    1.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3235    1.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8485   -0.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4005    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1576    0.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200   -0.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9761   -2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630   -2.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5784   -2.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4069   -1.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1920    1.0074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833   -0.5221    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 25  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3 26  1  1  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
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 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  CHG  1  13   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08456

> <SMILES>
[H][C@](N)(CSSCC1=C(C2=CC=CC=C2)C(C)(C)[N+](=O)C1(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H24N2O3S2/c1-17(2)13(10-24-25-11-14(19)16(21)22)15(18(3,4)20(17)23)12-8-6-5-7-9-12/h5-9,14H,10-11,19H2,1-4H3/p+1/t14-/m0/s1

> <INCHI_KEY>
InChIKey=QYUQBTDVKOREGR-AWEZNQCLSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58465587106275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.130659056

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C18H25N2O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-2,5-dihydro-1H-1$l^{5}-pyrrol-1-ylium

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.365355521097256

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
381.533

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7691165470194585

> <JCHEM_PKA_STRONGEST_BASIC>
9.039581478897546

> <JCHEM_POLAR_SURFACE_AREA>
83.4

> <JCHEM_REFRACTIVITY>
104.95400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({[(2R)-2-amino-2-carboxyethyl]disulfanyl}methyl)-2,2,5,5-tetramethyl-1-oxo-4-phenyl-1H-1$l^{5}-pyrrol-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08456

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{[(2,2,5,5-TETRAMETHYL-1-OXO-4-PHENYL-2,5-DIHYDRO-1H-PYRROLIUM-3-YL)METHYL]DISULFANYL}-D-ALANINE

$$$$


name: R22
definition_checksum: 0a1d148d4ccfa178101ba870679bab39
format: sdf
definition:
R22
  Mrv0541 02241214062D          

 26 28  0  0  0  0            999 V2000
    0.8338    1.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    3.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -0.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1193   -0.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5951    1.9216    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -0.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338   -1.3784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -1.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5483   -2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   -3.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -3.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -3.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8808   -3.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08457

> <SMILES>
CC1=C(CSCC2=CC=CO2)C(OC2=CC(C)=CC(C)=C2)=C(I)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)

> <INCHI_KEY>
InChIKey=YZLKVEDFWLGNQP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
43.95384756865366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
481.020857621

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H20INO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methyl-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.7623048390000005

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MASS>
481.347

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.967173374530155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2758806086575913

> <JCHEM_POLAR_SURFACE_AREA>
51.47

> <JCHEM_REFRACTIVITY>
117.391

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,5-dimethylphenoxy)-5-{[(furan-2-ylmethyl)sulfanyl]methyl}-3-iodo-6-methyl-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08457

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE

$$$$


name: R88
definition_checksum: 16cc668a7b4e097f56b597e0be45733c
format: sdf
definition:
R88
  Mrv0541 02241214062D          

 25 27  0  0  0  0            999 V2000
    1.3226    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    3.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    3.5451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    0.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064   -1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -1.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8208   -2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -3.0549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2498   -2.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -3.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228   -4.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    1.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    4.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    4.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081   -0.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9478   -4.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4660    4.7826    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370    3.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 18  2  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  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 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08458

> <SMILES>
CN(C\C=C\COC1=CC=C(C=C1)C(=O)C1=CC=C(Br)C=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+

> <INCHI_KEY>
InChIKey=JAZMZJDLZUDIDG-NSCUHMNNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07930021361619

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
399.0833916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H22BrNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
5.0551049453333325

> <ALOGPS_LOGS>
-5.65

> <JCHEM_MASS>
400.309

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.977266282372563

> <JCHEM_POLAR_SURFACE_AREA>
29.540000000000003

> <JCHEM_REFRACTIVITY>
106.26840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.96e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2E)-4-{4-[(4-bromophenyl)carbonyl]phenoxy}but-2-en-1-yl]-N-methylcyclopropanamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08458

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE

$$$$


name: R8D
definition_checksum: 5b8722d96964895941b70b88838f461a
format: sdf
definition:
R8D
  Mrv0541 02241214062D          

 28 31  0  0  0  0            999 V2000
   -0.5149   -2.0715    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2600   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -0.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190   -0.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739   -1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5768   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0248   -3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4728   -4.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6809   -1.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9358   -2.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -2.7576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838   -3.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5470   -1.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8019   -0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2499    0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571    0.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5048    1.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    2.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0818    2.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    3.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    3.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    3.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    3.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803    2.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0658    1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    2.2781    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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  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  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  3  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  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 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>
DB08459

> <SMILES>
ClC1=CC(OC2=C(Cl)C=CC(OCC3=NNC4=NC=CC=C34)=C2)=CC(=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C20H12Cl2N4O2/c21-13-6-12(10-23)7-15(8-13)28-19-9-14(3-4-17(19)22)27-11-18-16-2-1-5-24-20(16)26-25-18/h1-9H,11H2,(H,24,25,26)

> <INCHI_KEY>
InChIKey=SVMHTBVIPYVDIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.68535121824439

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
410.033731062

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H12Cl2N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile

> <ALOGPS_LOGP>
5.17

> <JCHEM_LOGP>
4.658843782333332

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MASS>
411.241

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.666850931962252

> <JCHEM_PKA_STRONGEST_BASIC>
2.855028679613558

> <JCHEM_POLAR_SURFACE_AREA>
83.82000000000001

> <JCHEM_REFRACTIVITY>
105.99440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-5-(2-chloro-5-{1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy}phenoxy)benzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08459

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-chloro-5-[2-chloro-5-(1H-pyrazolo[3,4-b]pyridin-3-ylmethoxy)phenoxy]benzonitrile

$$$$


name: R8E
definition_checksum: fafa4fd9fee844c4da81164b5bf1d471
format: sdf
definition:
R8E
  Mrv0541 02241214062D          

 29 32  0  0  0  0            999 V2000
   -0.6823   -2.2471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4274   -1.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -1.0209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0413   -1.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4893   -2.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7442   -3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6401   -4.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8483   -1.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9102   -2.9332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512   -3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796   -1.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825    0.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7245   -0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3375    0.8914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    1.8475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9144    2.5149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994    3.1824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    3.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3274    3.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6129    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    2.1024    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 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  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  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  3  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 29  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 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08460

> <SMILES>
NC1=CC=C2C(COC3=CC(OC4=CC(=CC(Cl)=C4)C#N)=C(Cl)C=C3)=NNC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H13Cl2N5O2/c21-12-5-11(9-23)6-14(7-12)29-18-8-13(1-3-16(18)22)28-10-17-15-2-4-19(24)25-20(15)27-26-17/h1-8H,10H2,(H3,24,25,26,27)

> <INCHI_KEY>
InChIKey=KXDIHAQCVNNLIB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.35450976957249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.044630099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H13Cl2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[5-({6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)-2-chlorophenoxy]-5-chlorobenzonitrile

> <ALOGPS_LOGP>
4.73

> <JCHEM_LOGP>
4.424375358333332

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
426.256

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.521674034474737

> <JCHEM_PKA_STRONGEST_BASIC>
4.614433129269992

> <JCHEM_POLAR_SURFACE_AREA>
109.84

> <JCHEM_REFRACTIVITY>
111.00830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-({6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl}methoxy)-2-chlorophenoxy]-5-chlorobenzonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08460

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{5-[(6-amino-1H-pyrazolo[3,4-b]pyridin-3-yl)methoxy]-2-chlorophenoxy}-5-chlorobenzonitrile

$$$$


name: RB1
definition_checksum: cc5d88dc3b74cbc7ee5f0e1cff6654fa
format: sdf
definition:
RB1
  Mrv0541 02241214062D          

 22 24  0  0  0  0            999 V2000
   -0.9286    2.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737    2.1218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    1.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1110    2.3767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    1.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9036    0.6697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804    1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7948    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0804   -0.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3659    0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187    0.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6737   -0.7824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6853   -1.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766   -2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9824   -2.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374   -1.8370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0444   -1.6655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  7 13  2  0  0  0  0
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 11 12  1  0  0  0  0
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 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08461

> <SMILES>
CC(C)(C)N1N=C(CC2=CC(O)=CC=C2)C2=C1N=CN=C2N

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19)

> <INCHI_KEY>
InChIKey=QMAIQPBRCNEJAT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.776509681575106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
297.158960255

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
2.345571339666667

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MASS>
297.355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.982717625440753

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.981641138736173

> <JCHEM_PKA_STRONGEST_BASIC>
6.3897843699595915

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
98.0198

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-({4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl}methyl)phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08461

> <DRUG_GROUPS>
experimental

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

$$$$


name: RBS
definition_checksum: eefd3148d00b2fb37dac48511b50a781
format: sdf
definition:
RBS
  Mrv0541 02241214062D          

 22 24  0  0  0  0            999 V2000
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   -1.6561   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3706   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0851   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9416   -0.1202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4873   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4873   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018   -0.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -0.5327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   -1.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162   -1.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9162    0.7048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307    1.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6307    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3452    2.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0597    1.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  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
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 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
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08462

> <SMILES>
C=CC(=O)NC1=CC=C2N=CN=C(NC3=CC=CC=C3)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14N4O/c1-2-16(22)20-13-8-9-15-14(10-13)17(19-11-18-15)21-12-6-4-3-5-7-12/h2-11H,1H2,(H,20,22)(H,18,19,21)

> <INCHI_KEY>
InChIKey=JGWHILNNHLDARR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.023543861746393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
290.11676109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.453449218

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
290.3193

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.301006624572906

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.435818820541957

> <JCHEM_PKA_STRONGEST_BASIC>
3.9735328835732684

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
87.11090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(phenylamino)quinazolin-6-yl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08462

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-PHENYLAMINO-QUINAZOLIN-6-YL)-ACRYLAMIDE

$$$$


name: RC8
definition_checksum: f75b3c5f668dfd9b90273ad8e3d2d580
format: sdf
definition:
RC8
  Mrv0541 02241214062D          

 33 36  0  0  0  0            999 V2000
    1.2566    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    1.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723    0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    0.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4418    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2119    2.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6598    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    2.6579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6856    3.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    3.8954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6856    3.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    1.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    0.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    1.6753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0188    2.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9569    0.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422    1.8329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -0.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -1.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -3.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -3.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -2.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -4.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -4.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5422   -5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -6.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -5.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8868   -4.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4654    2.3659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  2  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  6  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  1  0  0  0
  8 33  1  6  0  0  0
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  1  1  0  0  0  0
 14  4  2  0  0  0  0
 15  2  1  0  0  0  0
 15  5  1  0  0  0  0
 18  1  2  0  0  0  0
 18  2  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 26  1  0  0  0  0
 22 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 26 25  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 27  2  0  0  0  0
 32 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08463

> <SMILES>
[H][C@@](CC)(CO)NC1=NC2=C(N=CN2C(C)C)C(NCC2=CC=C(C=C2)C2=CC=CC=N2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=HOCBJBNQIQQQGT-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
49.60155698287495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
431.243358585

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29N7O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{[9-(propan-2-yl)-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)-9H-purin-2-yl]amino}butan-1-ol

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
3.708186331333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MASS>
431.5334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.426884544390202

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.336885598006393

> <JCHEM_PKA_STRONGEST_BASIC>
5.580473521186653

> <JCHEM_POLAR_SURFACE_AREA>
100.78

> <JCHEM_REFRACTIVITY>
128.7516

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[9-isopropyl-6-({[4-(pyridin-2-yl)phenyl]methyl}amino)purin-2-yl]amino}butan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08463

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol

$$$$


name: RDA
definition_checksum: 4fe7a744616985d5cecc235270a7019f
format: sdf
definition:
RDA
  Mrv0541 02241214072D          

 28 29  0  0  0  0            999 V2000
   -3.4299   -1.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1444    0.2398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4299    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    1.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7154    2.7148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    1.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    1.8898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2865    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1425   -0.5852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569    0.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    0.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7148   -0.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2859   -0.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5714   -0.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8569   -0.9977    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  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  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
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  2  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
 23 26  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08464

> <SMILES>
COC(=O)C1=C(CCC(=O)NC2=C(O)C=C(OC)C(O)=C2)C(Cl)=C(O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClNO8/c1-27-14-7-10(21)9(5-11(14)22)20-15(25)4-3-8-16(18(26)28-2)12(23)6-13(24)17(8)19/h5-7,21-24H,3-4H2,1-2H3,(H,20,25)

> <INCHI_KEY>
InChIKey=GUVWEHNRWHNDRF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.36227453698089

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
411.072094264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18ClNO8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 3-chloro-2-{2-[(2,5-dihydroxy-4-methoxyphenyl)carbamoyl]ethyl}-4,6-dihydroxybenzoate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
3.3754537559999993

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MASS>
411.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.092936433043548

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.038264115361366

> <JCHEM_PKA_STRONGEST_BASIC>
-4.096916278863306

> <JCHEM_POLAR_SURFACE_AREA>
145.55

> <JCHEM_REFRACTIVITY>
101.4608

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 3-chloro-2-{2-[(2,5-dihydroxy-4-methoxyphenyl)carbamoyl]ethyl}-4,6-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08464

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL 3-CHLORO-2-{3-[(2,5-DIHYDROXY-4-METHOXYPHENYL)AMINO]-3-OXOPROPYL}-4,6-DIHYDROXYBENZOATE

$$$$


name: RDE
definition_checksum: df6c5991099a68e347b2322ee16a5f8a
format: sdf
definition:
RDE
  Mrv0541 02241214072D          

 27 28  0  0  0  0            999 V2000
   -0.6436   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -1.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5015    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0726    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    1.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    2.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708    1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0708   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7853    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4998   -0.2248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142    1.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    0.1877    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3577   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721   -1.4623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432   -1.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9287   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -1.4623    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
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  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
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  2  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
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08465

> <SMILES>
COC1=CC(N)=C(OC)C(CCOC(=O)C2=C(O)C=C(O)C(Cl)=C2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H20ClNO7/c1-24-15-7-12(20)16(25-2)9(17(15)26-3)4-5-27-18(23)10-6-11(19)14(22)8-13(10)21/h6-8,21-22H,4-5,20H2,1-3H3

> <INCHI_KEY>
InChIKey=DFYGLJKFZQGYPA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.20703675986518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
397.092829706

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20ClNO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate

> <ALOGPS_LOGP>
2.39

> <JCHEM_LOGP>
3.334831384333333

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
397.807

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.902322596730242

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080343884050699

> <JCHEM_PKA_STRONGEST_BASIC>
4.347404432718527

> <JCHEM_POLAR_SURFACE_AREA>
120.47000000000003

> <JCHEM_REFRACTIVITY>
100.30749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-amino-2,5,6-trimethoxyphenyl)ethyl 5-chloro-2,4-dihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(3-AMINO-2,5,6-TRIMETHOXYPHENYL)ETHYL 5-CHLORO-2,4-DIHYDROXYBENZOATE

$$$$


name: RE2
definition_checksum: 4c1038b5ccebf8717a0e5a4e32a44f7d
format: sdf
definition:
RE2
  Mrv0541 02241214072D          

 17 18  0  0  0  0            999 V2000
   -1.7998    1.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5143    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3436    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    1.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7998    2.2488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015   -1.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -1.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4 11  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  3  1  0  0  0  0
 10  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 14  2  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08466

> <SMILES>
OC1=CC=C(CCC2=CC(O)=CC(O)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h3-9,15-17H,1-2H2

> <INCHI_KEY>
InChIKey=HITJFUSPLYBJPE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.866176284182377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
230.094294314

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H14O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

> <ALOGPS_LOGP>
2.45

> <JCHEM_LOGP>
3.5989125430000004

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
230.2592

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.220351203729487

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.30352527101386

> <JCHEM_PKA_STRONGEST_BASIC>
-5.442613297531204

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
66.3389

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydroresveratrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08466

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[2-(4-hydroxyphenyl)ethyl]benzene-1,3-diol

$$$$


name: RE9
definition_checksum: e3e7a2602039a33b18d27a5fa995a8ff
format: sdf
definition:
RE9
  Mrv0541 02241214072D          

 22 23  0  0  0  0            999 V2000
    1.6381    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6381   -0.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1390   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3459    0.5932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1390    1.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7920   -1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8007   -1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5281   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0254    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2508    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1159   -0.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0646    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8179   -3.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468   -3.5017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  6  0  0  0
  7 19  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08467

> <SMILES>
O=C(O)\C=C(/C)\C=C\C[C@]1(C)CC2=C(CCCC2(C)C)C1=C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O2/c1-14(12-18(21)22)8-6-11-20(5)13-17-16(15(20)2)9-7-10-19(17,3)4/h6,8,12H,2,7,9-11,13H2,1,3-5H3,(H,21,22)/b8-6+,14-12+/t20-/m1/s1

> <INCHI_KEY>
InChIKey=HEVXQLBAMFMFKU-IAZPEVBMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62556304804028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
300.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-2,3,4,5,6,7-hexahydro-1H-inden-2-yl]hexa-2,4-dienoic acid

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
4.668426021666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
300.4351

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.7770099250487466

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
93.6212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-3-methyl-6-[(2R)-2,4,4-trimethyl-1-methylidene-3,5,6,7-tetrahydroinden-2-yl]hexa-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(2,3,4,5,6,7-HEXAHYDRO-2,4,4-TRIMETHYL-1-METYLENEINDEN-2-YL)-3-METHYLHEXA-2,4-DIENOIC ACID

$$$$


name: REF
definition_checksum: 49bd8e6dbfbb359d58af378433d05fd5
format: sdf
definition:
REF
  Mrv0541 02241214072D          

 22 25  0  0  0  0            999 V2000
    0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -1.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 14  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
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6 22  2  0  0  0  0
  7  8  2  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
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 19  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  0  0  0  0
 16 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08468

> <SMILES>
OC1=CC2=C3C(OC(=O)C4=CC(O)=C(O)C(OC2=O)=C34)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H

> <INCHI_KEY>
InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
26.338189570972748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
302.006267168

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H6O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
2.315922418

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MASS>
302.1926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.223512033465745

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.538315807620176

> <JCHEM_PKA_STRONGEST_BASIC>
-4.79589214812241

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
70.6076

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ellagic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08468

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,7,8-tetrahydroxychromeno[5,4,3-cde]chromene-5,10-dione

$$$$


name: RF1
definition_checksum: 57c359bfde1c7921c1ac8115210634ad
format: sdf
definition:
RF1
  Mrv0541 02241214072D          

 23 25  0  0  0  0            999 V2000
   -0.8433    3.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0183    2.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    1.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    2.1033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288    0.8658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433    0.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -0.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -1.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -2.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387   -2.0941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837   -2.8787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -2.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1061   -4.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4387   -4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713   -4.3308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  6  8  1  0  0  0  0
  7  6  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 14 13  1  0  0  0  0
 14 16  1  0  0  0  0
 15 14  2  0  0  0  0
 15 18  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  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>
DB08469

> <SMILES>
CC(C)(C)OC(=O)N1CCC(CC1)C1=NC(=NO1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3O3S/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)14-17-13(18-22-14)12-5-4-10-23-12/h4-5,10-11H,6-9H2,1-3H3

> <INCHI_KEY>
InChIKey=METBQPRXNZHZMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.659218396769035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
335.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.256396291666667

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MASS>
335.421

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.307460138667699

> <JCHEM_POLAR_SURFACE_AREA>
68.46000000000001

> <JCHEM_REFRACTIVITY>
98.84250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butyl 4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08469

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
tert-butyl 4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxylate

$$$$


name: RF2
definition_checksum: e04e355a22e83f0cfd7f2d0bc65ded00
format: sdf
definition:
RF2
  Mrv0541 02241214072D          

 18 20  0  0  0  0            999 V2000
   -0.1531    1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1531    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    2.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    3.7099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5821    1.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8676    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002   -0.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5350   -0.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2801   -0.8597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4551   -0.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057   -2.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -2.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9997   -2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3352   -2.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503   -1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12  9  1  0  0  0  0
 13 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08470

> <SMILES>
FC1=CC=C(C=C1)C1=NN=C(N1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10FN3/c15-12-8-6-11(7-9-12)14-16-13(17-18-14)10-4-2-1-3-5-10/h1-9H,(H,16,17,18)

> <INCHI_KEY>
InChIKey=KMGPJKOKSYGMJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.72962588218602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
239.08587554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10FN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.086566567666666

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
239.2477

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.478309634953755

> <JCHEM_PKA_STRONGEST_BASIC>
2.251605971671134

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
89.64860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.92e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08470

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-fluorophenyl)-5-phenyl-4H-1,2,4-triazole

$$$$


name: RF3
definition_checksum: 5187096cd094cb5e5e718df1e72d9a87
format: sdf
definition:
RF3
  Mrv0541 02241214072D          

 24 27  0  0  0  0            999 V2000
   -1.6242    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2917    3.5127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9591    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042    2.2432    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    2.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3942    1.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5738    1.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0888    0.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7316    1.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    0.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4244    0.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0605   -0.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -1.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -1.0078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -1.7924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -2.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784   -3.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4459   -3.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659   -4.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -3.5873    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08471

> <SMILES>
O=C(CC1=CC=CS1)N1CCC(CC1)C1=NC(=NO1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S2/c21-15(11-13-3-1-9-23-13)20-7-5-12(6-8-20)17-18-16(19-22-17)14-4-2-10-24-14/h1-4,9-10,12H,5-8,11H2

> <INCHI_KEY>
InChIKey=SJEVDMFUHCVNPM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.34176498909673

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
359.076218183

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethan-1-one

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4510870513333325

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
359.466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9975380727487497

> <JCHEM_POLAR_SURFACE_AREA>
59.230000000000004

> <JCHEM_REFRACTIVITY>
105.02510000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(thiophen-2-yl)-1-{4-[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}ethanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08471

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(thiophen-2-ylacetyl)-4-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)piperidine

$$$$


name: RFX
definition_checksum: 80abc790fcbb564bd8419201375516d4
format: sdf
definition:
RFX
  Mrv0541 02241214072D          

 23 24  0  0  0  0            999 V2000
   -3.4890    1.2134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1870    0.0864    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3620    1.5153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0600   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834   -0.8491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978   -0.4366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5123   -0.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2268   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9413   -0.8491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557   -0.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    1.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921   -0.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  4  2  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
  8 11  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
 12 11  1  1  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  6  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 22  1  0  0  0  0
 18 17  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
 22 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08472

> <SMILES>
[H][C@](CCNC)(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m1/s1

> <INCHI_KEY>
InChIKey=RTHCYVBBDHJXIQ-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.322465707598184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
309.134048818

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18F3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.1732195433333334

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
309.3261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.80313944120745

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
80.36750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[(3R)-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl]amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08472

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

$$$$


name: RFZ
definition_checksum: 3115788ed269da0552186bb72bf64af8
format: sdf
definition:
RFZ
  Mrv0541 02241214072D          

 24 26  0  0  0  0            999 V2000
   -0.0612    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    0.6513    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3678    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    2.3013    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6533    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0612    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    2.1437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307    1.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8458    0.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    0.0242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8854   -0.2307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8854   -1.0557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5528   -1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4666   -2.3611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008   -1.3106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8458   -2.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6158   -0.6432    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2092   -0.6432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    0.4371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4057   -0.7906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -1.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -1.1635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11  1  1  0  0  0  0
 12 11  1  1  0  0  0
 12 21  1  6  0  0  0
 13 12  1  0  0  0  0
 14 15  1  1  0  0  0
 14 13  1  0  0  0  0
 14 22  1  6  0  0  0
 15 16  1  0  0  0  0
 17 14  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  1  0  0  0
 17 18  1  6  0  0  0
 19 12  1  0  0  0  0
 19 24  1  1  0  0  0
 19 20  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08473

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=CC(Cl)=C(Cl)C=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C12H12Cl2N2O4/c13-5-1-7-8(2-6(5)14)16(4-15-7)12-11(19)10(18)9(3-17)20-12/h1-2,4,9-12,17-19H,3H2/t9-,10-,11-,12-/m1/s1

> <INCHI_KEY>
InChIKey=XHSQDZXAVJRBMX-DDHJBXDOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
29.31236677746388

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
318.017412296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H12Cl2N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4S,5R)-2-(5,6-dichloro-1H-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
0.9076422100000001

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MASS>
319.141

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.891803876654151

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.455602604295525

> <JCHEM_PKA_STRONGEST_BASIC>
5.236055254229652

> <JCHEM_POLAR_SURFACE_AREA>
87.74000000000001

> <JCHEM_REFRACTIVITY>
71.1744

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R)-2-(5,6-dichloro-1,3-benzodiazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08473

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-dichloro-1-beta-D-ribofuranosyl-1H-benzimidazole

$$$$


name: RHS
definition_checksum: 133e1f17dde8f5241d71d91f9bb6c672
format: sdf
definition:
RHS
  Mrv0541 02241214072D          

 18 17  0  0  0  0            999 V2000
   -2.6966   -0.3403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.5778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677   -0.3403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2677    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2677    1.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1612    0.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -0.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047   -0.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0191   -0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    0.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3047    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734   -0.0484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08474

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=UVHRROJQACYJNP-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.78288550981648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
242.199428086

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H26N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-tert-butyl-N-(pentan-3-yl)butanediamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.6043567999999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
242.3577

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.747543436285703

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.053759403735587

> <JCHEM_PKA_STRONGEST_BASIC>
0.639009380610493

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
68.4927

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-tert-butyl-N-(pentan-3-yl)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(CARBOXYAMIDE(2-CARBOXYAMIDE-2-TERTBUTYLETHYL))PENTAN

$$$$


name: RIL
definition_checksum: b0f8ed28bfac9b88b6a75d566981aa49
format: sdf
definition:
RIL
  Mrv0541 02241214072D          

 19 19  0  0  0  0            999 V2000
   -3.9842    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2697    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5553    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8408    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1263    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4118    0.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3026    0.5728    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.7151   -0.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0171    0.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7316    0.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460    0.9853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5323    1.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1997    0.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517    1.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    1.9773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4242    0.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5089    1.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1099    1.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    1.3033    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
  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  9  1  6  0  0  0
  7 18  1  1  0  0  0
  9 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 19  1  1  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08475

> <SMILES>
[H][C@@]1(CO[P@](O)(=O)CCCCC=C)COC(C)(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=BUTLRPVAJSANIT-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
28.86708583707022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
278.128310358

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H23O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7172988756666667

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MASS>
278.2818

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3641237843688154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066660582349192

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
69.36560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy(hex-5-en-1-yl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08475

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(4R)-2,2-DIMETHYL-1,3-DIOXOLAN-4-YL]METHYL HYDROGEN HEX-5-ENYLPHOSPHONATE

$$$$


name: RIN
definition_checksum: be227b67284391114f613f44b4d8f88a
format: sdf
definition:
RIN
  Mrv0541 02241214072D          

 16 16  0  0  0  0            999 V2000
    2.5575    0.3947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8116    0.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6585   -0.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402   -0.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224   -1.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8610   -0.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6717   -0.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4065    0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5958    0.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7528    1.2765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4705   -0.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2737   -0.3149    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 14  1  0  0  0  0
  2 16  1  6  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  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08476

> <SMILES>
[H][C@]1(N)CCCCCCCCCCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H24N2O/c13-11-9-7-5-3-1-2-4-6-8-10-14-12(11)15/h11H,1-10,13H2,(H,14,15)/t11-/m0/s1

> <INCHI_KEY>
InChIKey=CQZLEYBEPASILI-NSHDSACASA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.189554461172648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
212.1888634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H24N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-amino-1-azacyclotridecan-2-one

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
1.998992304333333

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MASS>
212.3318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.929752342929376

> <JCHEM_PKA_STRONGEST_BASIC>
8.439983505877667

> <JCHEM_POLAR_SURFACE_AREA>
55.12

> <JCHEM_REFRACTIVITY>
62.2156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-amino-1-azacyclotridecan-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08476

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-AMINO-AZACYCLOTRIDECAN-2-ONE

$$$$


name: RIV
definition_checksum: bf49a6c6e7df6356ffd969566da4c02d
format: sdf
definition:
RIV
  Mrv0541 02241214072D          

 30 33  0  0  0  0            999 V2000
    7.6223    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    2.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4069    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    3.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    3.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    4.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    1.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1007    0.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    4.1245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    4.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    5.4970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    2.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  1  0  0  0
 18 30  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08477

> <SMILES>
[H][C@]1(CNC(=O)C2=CC=C(Cl)S2)CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=KGFYHTZWPPHNLQ-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41489812760712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
435.065569098

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18ClN3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-{[(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl]methyl}thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.8976447186666672

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
435.881

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.860812666820408

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.599336738013132

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6044938462635643

> <JCHEM_POLAR_SURFACE_AREA>
88.18

> <JCHEM_REFRACTIVITY>
104.7437

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivaroxaban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08477

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-chloro-N-({(5S)-2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide

$$$$


name: RJ1
definition_checksum: 4feb5e8d765dfc63c1dd766c01663211
format: sdf
definition:
RJ1
  Mrv0541 02241214072D          

 18 18  0  0  0  0            999 V2000
   -2.2335   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190   -1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8046   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901   -1.2434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.9480    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    0.8191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5355    1.1211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605   -0.3078    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    0.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3388    0.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7678    0.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -0.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.8309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  5 12  1  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  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
 18 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08478

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9ClF3N5/c10-5-2-1-4(9(11,12)13)3-6(5)17-8(16)18-7(14)15/h1-3H,(H6,14,15,16,17,18)

> <INCHI_KEY>
InChIKey=IGFTZEOFHWPCDL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
23.14232635271202

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
279.049857635

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9ClF3N5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-[2-chloro-5-(trifluoromethyl)phenyl]methanimidamide

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.2079562729999997

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
279.649

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.767490691745257

> <JCHEM_POLAR_SURFACE_AREA>
97.78

> <JCHEM_REFRACTIVITY>
83.6849

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-carbamimidamido-N-[2-chloro-5-(trifluoromethyl)phenyl]methanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08478

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-chloro-5-(trifluoromethyl)phenyl]imidodicarbonimidic diamide

$$$$


name: RJ6
definition_checksum: c42b2af3d0ae3b5a7813c4e498f75580
format: sdf
definition:
RJ6
  Mrv0541 02241214072D          

 17 17  0  0  0  0            999 V2000
   -0.6983   -1.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983    0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0162   -0.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6983   -1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128   -2.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    0.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    1.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7306    0.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    0.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885    0.5998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -0.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -0.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  3  2  2  0  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  5  1  0  0  0  0
 12 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 17 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08479

> <SMILES>
COC1=CC(OC)=CC(NC(=N)NC(N)=N)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O2/c1-16-7-3-6(4-8(5-7)17-2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)

> <INCHI_KEY>
InChIKey=VQKIGKHIRBCYNE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
24.62452923352584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
237.122574749

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H15N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
0.41072058366666647

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
237.2584

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.957105868815203

> <JCHEM_POLAR_SURFACE_AREA>
116.24000000000001

> <JCHEM_REFRACTIVITY>
85.83279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-carbamimidamido-N-(3,5-dimethoxyphenyl)methanimidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08479

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3,5-dimethoxyphenyl)imidodicarbonimidic diamide

$$$$


name: RM2
definition_checksum: 08c475a8da08b9dfbbf8727d7ee38144
format: sdf
definition:
RM2
  Mrv0541 02241214072D          

 15 16  0  0  0  0            999 V2000
   -2.4131    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6061    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3512    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893    0.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7742   -0.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2893   -1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243   -0.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -2.1950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660    0.2138    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
  3  4  2  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08480

> <SMILES>
[H][C@]1(CCC2=C1C=CC=C2O)\N=C\C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO/c1-2-8-13-11-7-6-10-9(11)4-3-5-12(10)14/h2-5,8,11,14H,1,6-7H2/b13-8+/t11-/m1/s1

> <INCHI_KEY>
InChIKey=OFWOPQIDDNCCLL-KAQJVSAMSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.176051347281522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
187.099714043

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-1-[(E)-(prop-2-en-1-ylidene)amino]-2,3-dihydro-1H-inden-4-ol

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.5758006563333327

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MASS>
187.2377

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.67621407006979

> <JCHEM_PKA_STRONGEST_BASIC>
6.388581651723088

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
57.4941

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-1-[(E)-prop-2-en-1-ylideneamino]-2,3-dihydro-1H-inden-4-ol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08480

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-HYDROXY-N-PROPARGYL-1(R)-AMINOINDAN

$$$$


name: RNA
definition_checksum: d20e8d00c555d466648c8d3b258480e0
format: sdf
definition:
RNA
  Mrv0541 02241214072D          

 24 26  0  0  0  0            999 V2000
   -0.0368    3.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3757    2.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4493    2.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042    3.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4889    3.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2819    0.9369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681    0.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -0.2961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.1211    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -1.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7971   -3.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -3.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -3.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3681   -2.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0826   -4.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9076   -1.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2576   -1.1211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9376    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580    0.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8606    1.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3 24  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 21  1  0  0  0  0
  7 24  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 22  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 17  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08481

> <SMILES>
CC1=CC=C(O1)\C=C1/SC(NS(=O)(=O)C2=CC=C(C)C=C2)=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-

> <INCHI_KEY>
InChIKey=MXAPQGDBWFYKKX-ZROIWOOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.516170470581145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
362.039498326

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H14N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-N-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.7819197413333336

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
362.423

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.977489940591097

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7322553024292233

> <JCHEM_POLAR_SURFACE_AREA>
88.74000000000001

> <JCHEM_REFRACTIVITY>
93.97579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-N-[(5Z)-5-[(5-methylfuran-2-yl)methylidene]-4-oxo-1,3-thiazol-2-yl]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08481

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE

$$$$


name: RO4
definition_checksum: 86158117d2e12b4990b736292ef464f2
format: sdf
definition:
RO4
  Mrv0541 02241214072D          

 31 30  0  0  0  0            999 V2000
   -3.7249    0.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    0.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    0.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    0.1524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1526   -0.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9908    0.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5815    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0104   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1343   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815    2.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619   -2.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -1.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1526    0.3238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -0.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
 15  9  1  6  0  0  0
 10 19  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
 14 19  1  0  0  0  0
 14 21  1  6  0  0  0
 14 29  1  6  0  0  0
 15 22  1  0  0  0  0
 15 30  1  1  0  0  0
 16 28  1  6  0  0  0
 16 31  1  6  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08482

> <SMILES>
[H][C@@](C)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)CC(=O)NO)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1

> <INCHI_KEY>
InChIKey=XKRONJXEXGFBRZ-ZNMIVQPWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
43.30835424419053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
401.252585867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H35N3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.194309568666667

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MASS>
401.4977

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.352747435701215

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.8992564161002

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3958310869112004

> <JCHEM_POLAR_SURFACE_AREA>
133.83

> <JCHEM_REFRACTIVITY>
103.23500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER

$$$$


name: ROK
definition_checksum: a84f3340b10539bebb69d667e23a0f7a
format: sdf
definition:
ROK
  Mrv0541 02241214072D          

 17 17  0  0  0  0            999 V2000
   20.2323    6.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8198    5.7579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.4073    5.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5343    5.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2487    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2487    6.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9632    5.3454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6777    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3922    5.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1066    5.7579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.1053    6.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6764    6.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6764    6.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9619    7.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3909    7.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1053    6.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08484

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)

> <INCHI_KEY>
InChIKey=LHVDNDIAMJOEKH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
26.729305192663805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
275.039832677

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H13N3O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-aminobenzene)sulfonyl]-3-(2-sulfanylethyl)urea

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
0.03444939333333301

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MASS>
275.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.10205657656591

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.347908122209882

> <JCHEM_PKA_STRONGEST_BASIC>
2.1120119725565227

> <JCHEM_POLAR_SURFACE_AREA>
101.28999999999999

> <JCHEM_REFRACTIVITY>
68.53050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08484

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE

$$$$


name: RP4
definition_checksum: c8e4eff4f8d48a7da9b227e6bc7c2efa
format: sdf
definition:
RP4
  Mrv0541 02241214072D          

 27 29  0  0  0  0            999 V2000
    1.4800    2.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    1.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319    0.7016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7016    1.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9464   -0.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6608   -0.9484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -0.9484    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2319   -1.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1971   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260   -0.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405   -0.5359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    0.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0549    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    1.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    1.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4521   -0.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7376   -1.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 26  1  6  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 27  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08485

> <SMILES>
[H][C@@]1(O)C[C@@](O)(C=C(C2=CC=CC(SC3=CC=CC=C3)=C2)[C@@]1([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O5S/c20-16-11-19(24,18(22)23)10-15(17(16)21)12-5-4-8-14(9-12)25-13-6-2-1-3-7-13/h1-10,16-17,20-21,24H,11H2,(H,22,23)/t16-,17-,19+/m1/s1

> <INCHI_KEY>
InChIKey=QMNMNSINKIFYBV-LMMKCTJWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.70372717297573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
358.087494376

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H18O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
2.106949085

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
358.408

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.087444356433078

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2899588083917104

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2344318590536743

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
96.25700000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,5R)-1,4,5-trihydroxy-3-[3-(phenylsulfanyl)phenyl]cyclohex-2-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08485

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,4S,5S)-1,4,5-TRIHYDROXY-3-[3-(PHENYLTHIO)PHENYL]CYCLOHEX-2-ENE-1-CARBOXYLIC ACID

$$$$


name: RQ3
definition_checksum: 7f664915a25ae942c52fa8f19b986bd6
format: sdf
definition:
RQ3
  Mrv0541 02241214072D          

 25 26  0  0  0  0            999 V2000
   -1.4035    3.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035    4.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1180    3.1168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015    2.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2765    3.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    2.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4035   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6890   -1.8332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1689   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -4.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  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  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  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
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08486

> <SMILES>
CC1=CC(NC(=O)CC2=CC=C(OC(C)(C)C(O)=O)C=C2)=CC(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO4/c1-13-9-14(2)11-16(10-13)21-18(22)12-15-5-7-17(8-6-15)25-20(3,4)19(23)24/h5-11H,12H2,1-4H3,(H,21,22)(H,23,24)

> <INCHI_KEY>
InChIKey=BNFRJXLZYUTIII-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.38408250243193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
341.162708229

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H23NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-{[(3,5-dimethylphenyl)carbamoyl]methyl}phenoxy)-2-methylpropanoic acid

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
4.393980952666667

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
341.4009

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.007495501590686

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.561701981634737

> <JCHEM_PKA_STRONGEST_BASIC>
-4.66329538579048

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
97.4803

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
efaproxiral

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08486

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{4-[(3,5-DIMETHYLANILINO)-CARBONYL-METHYL]-PHENOXY}-2-METHYLPROPIONIC ACID

$$$$


name: RRP
definition_checksum: 05cfcbfce8100e88031a29c91501d6cc
format: sdf
definition:
RRP
  Mrv0541 02241214072D          

 30 33  0  0  0  0            999 V2000
   -4.7794   -1.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3669   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7794   -0.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919   -0.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3044   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1294   -1.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    1.8688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706    1.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    0.4398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.4398    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.3852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    1.2648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    0.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181   -0.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7181    1.1073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6461    1.2648    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9316    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2172   -0.3852    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
  4  9  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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08487

> <SMILES>
NC(=N)C1=CC(CN2CCN(CC2=O)S(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O3S2/c21-16-5-4-14-9-19(29-17(14)10-16)30(27,28)25-7-6-24(18(26)12-25)11-13-2-1-3-15(8-13)20(22)23/h1-5,8-10H,6-7,11-12H2,(H3,22,23)

> <INCHI_KEY>
InChIKey=PRMSFVUWLBPPLY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.530462142733434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
462.058709581

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19ClN4O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{[4-(6-chloro-1-benzothiophene-2-sulfonyl)-2-oxopiperazin-1-yl]methyl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2645036356666663

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MASS>
462.973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.007120947344365

> <JCHEM_PKA_STRONGEST_BASIC>
11.414258490441686

> <JCHEM_POLAR_SURFACE_AREA>
107.56

> <JCHEM_REFRACTIVITY>
127.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{[4-(6-chloro-1-benzothiophene-2-sulfonyl)-2-oxopiperazin-1-yl]methyl}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08487

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE

$$$$


name: RRR
definition_checksum: 027b3cb4c6fa6fdfe0d79cba5f4563cb
format: sdf
definition:
RRR
  Mrv0541 02241214072D          

 28 31  0  0  0  0            999 V2000
    1.8884   -3.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6731   -2.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -1.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -2.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -3.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3875   -3.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884   -1.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4035   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -2.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -1.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -2.6215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -0.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785   -1.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.2364    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3570    0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0715    1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4840    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4760    3.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7615    3.6855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6753    4.5060    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    3.1334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  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
 26 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08488

> <SMILES>
ClC1=CC=C(S1)\C=C\S(=O)(=O)N1CCN(CC2=CC3=C(N2)C=CN=C3)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+

> <INCHI_KEY>
InChIKey=PLWVUIRWJVKSSD-XBXARRHUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41089473891086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
436.043059517

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17ClN4O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(E)-2-(5-chlorothiophen-2-yl)ethene]sulfonyl}-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.402943165666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
436.936

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.021566882572117

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899626764596714

> <JCHEM_PKA_STRONGEST_BASIC>
8.328498144393603

> <JCHEM_POLAR_SURFACE_AREA>
86.37

> <JCHEM_REFRACTIVITY>
107.79129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(5-chlorothiophen-2-yl)ethenesulfonyl]-1-{1H-pyrrolo[3,2-c]pyridin-2-ylmethyl}piperazin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE

$$$$


name: RRS
definition_checksum: 6639a5d912b00a2c2fc26e8e946d39ac
format: sdf
definition:
RRS
  Mrv0541 02241214072D          

 35 37  0  0  0  0            999 V2000
   -1.4926   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4926   -1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -2.3443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2071   -3.1693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0637   -1.9318    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0637   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -0.6943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781    0.1307    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5546   -0.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.9403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0597    0.5041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5955    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    2.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625    2.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1534    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2647    1.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3653   -1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0797   -2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0715   -0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6125    1.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5821    0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8945    1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0873   -0.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7119    1.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047   -0.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171    0.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694   -1.6399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  1  0  0  0
  6 34  1  1  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 25  1  0  0  0  0
 10 35  1  1  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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 27  1  0  0  0  0
 20 29  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08489

> <SMILES>
[H][C@@](CC(C)C)(CC(=O)NO)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H36N4O4/c1-17(2)13-18(15-23(30)28-33)24(31)27-21-14-19-16-29(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21,33H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21+/m1/s1

> <INCHI_KEY>
InChIKey=GCBPAPVOMPJQHK-NQIIRXRSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
50.07788052157634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
456.27365566

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H36N4O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-hydroxy-2-(2-methylpropyl)-N'-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]butanediamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.6644490739999998

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MASS>
456.5777

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.915871284517927

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.8993851966147

> <JCHEM_PKA_STRONGEST_BASIC>
-0.709205016674657

> <JCHEM_POLAR_SURFACE_AREA>
112.46000000000001

> <JCHEM_REFRACTIVITY>
126.8104

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-hydroxy-2-(2-methylpropyl)-N'-[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08489

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N4-HYDROXY-2-ISOBUTYL-N1-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YL)-SUCCINAMIDE

$$$$


name: RS1
definition_checksum: dd99212f7a9c52a812bfc20dcaf11cd4
format: sdf
definition:
RS1
  Mrv0541 02241214082D          

 28 30  0  0  0  0            999 V2000
    3.2147   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858   -1.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721   -0.2481    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    0.4664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.1644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7866    0.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0687    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5384    2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7260    2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438    1.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9741    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5990    0.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8812    0.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    1.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437   -0.2481    0.0000 Cl  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 28  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  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  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
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08490

> <SMILES>
ONC(=O)C1(CS(=O)(=O)C2=CC=C(OC3=CC=C(Cl)C=C3)C=C2)CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO6S/c20-14-1-3-15(4-2-14)27-16-5-7-17(8-6-16)28(24,25)13-19(18(22)21-23)9-11-26-12-10-19/h1-8,23H,9-13H2,(H,21,22)

> <INCHI_KEY>
InChIKey=ROSNVSQTEGHUKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11126392949977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
425.069985774

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20ClNO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-({[4-(4-chlorophenoxy)benzene]sulfonyl}methyl)-N-hydroxyoxane-4-carboxamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.2514313883333323

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MASS>
425.883

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.071269840858097

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.824363781444656

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123056894675993

> <JCHEM_POLAR_SURFACE_AREA>
101.93000000000002

> <JCHEM_REFRACTIVITY>
104.01979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(4-chlorophenoxy)benzenesulfonyl]methyl}-N-hydroxyoxane-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08490

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYLMETHYL]-TETRAHYDRO-PYRAN-4-CARBOXYLIC ACID HYDROXYAMIDE

$$$$


name: RS2
definition_checksum: cdb071e503f2b392ccfcedd7a0e837aa
format: sdf
definition:
RS2
  Mrv0541 02241214082D          

 27 29  0  0  0  0            999 V2000
    3.2193    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9338   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2193   -1.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5048   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904   -1.5672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614   -1.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3530   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675    0.0828    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550    0.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4800   -0.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2517    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5338    1.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3463    2.0458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    2.5345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2857    3.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0641   -0.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8766   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069    0.2087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1247    0.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3123    1.1272    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08491

> <SMILES>
ONC(=O)CC1(CCOCC1)S(=O)(=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO6S/c21-18(20-22)14-19(10-12-25-13-11-19)27(23,24)17-8-6-16(7-9-17)26-15-4-2-1-3-5-15/h1-9,22H,10-14H2,(H,20,21)

> <INCHI_KEY>
InChIKey=ARIRIZBKMKMEBD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.468665412424976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
391.108958099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21NO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-hydroxy-2-{4-[(4-phenoxybenzene)sulfonyl]oxan-4-yl}acetamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5602357079999996

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
391.438

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.239594887512883

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.888122142690891

> <JCHEM_PKA_STRONGEST_BASIC>
-4.123383972882388

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
98.78929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-hydroxy-2-[4-(4-phenoxybenzenesulfonyl)oxan-4-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08491

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-HYDROXY-2-[4-(4-PHENOXY-BENZENESULFONYL)-TETRAHYDRO-PYRAN-4-YL]-ACETAMIDE

$$$$


name: RS7
definition_checksum: 823367d43c23ed8327d03ee61925c53f
format: sdf
definition:
RS7
  Mrv0541 02241214082D          

 19 19  0  0  0  0            999 V2000
   -1.9089   -0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089    0.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -1.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -1.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -2.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7667   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0523   -3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3378   -3.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6233   -3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9089   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1944   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4799   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2346   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -4.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3780   -4.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 11  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 10  2  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08492

> <SMILES>
CCCCCCC#CC1=CC=CC=C1\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+

> <INCHI_KEY>
InChIKey=KRDSGPLHVQJFLM-BUHFOSPRSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.78076309262342

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
256.146329884

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.346194969

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
256.3395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.072468128789471

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
76.73800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[2-(oct-1-yn-1-yl)phenyl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08492

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID

$$$$


name: RSS
definition_checksum: 4ea95d5c47f5765eef251772630494d8
format: sdf
definition:
RSS
  Mrv0541 02241214082D          

 34 36  0  0  0  0            999 V2000
    1.0417   -1.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7816   -2.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498   -1.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8352   -0.2817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1366    0.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1520    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477    0.7537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0330    1.2703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1242    2.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7376    2.6584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    2.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3980    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360    0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761   -0.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -1.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0258   -1.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6856    0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0466    0.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4477    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7068    1.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1869   -0.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3659   -0.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3606   -1.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903   -1.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123   -1.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7716   -2.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232   -2.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2695   -0.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5149    1.5396    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  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  1  0  0  0
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 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 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 26  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08493

> <SMILES>
[H][C@@](CC(C)C)(CC(O)=O)C(=O)N[C@@]1([H])CC2=CN(CCCCCCNC1=O)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O4/c1-17(2)13-18(15-23(29)30)24(31)27-21-14-19-16-28(22-10-6-5-9-20(19)22)12-8-4-3-7-11-26-25(21)32/h5-6,9-10,16-18,21H,3-4,7-8,11-15H2,1-2H3,(H,26,32)(H,27,31)(H,29,30)/t18-,21+/m1/s1

> <INCHI_KEY>
InChIKey=AKWKBACKRMYPRV-NQIIRXRSSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.71569664883502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
441.262756623

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H35N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4745734150000005

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MASS>
441.5631

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.925335598975803

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.441763372727739

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7521622153997639

> <JCHEM_POLAR_SURFACE_AREA>
100.43

> <JCHEM_REFRACTIVITY>
123.2236

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-5-methyl-3-{[(10S)-9-oxo-1,8-diazatricyclo[10.6.1.0^{13,18}]nonadeca-12(19),13,15,17-tetraen-10-yl]carbamoyl}hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-METHYL-3-(9-OXO-1,8-DIAZA-TRICYCLO[10.6.1.013,18]NONADECA-12(19),13,15,17-TETRAEN-10-YLCARBAMOYL)-HEXANOIC ACID

$$$$


name: RT3
definition_checksum: 452167c3b4539d106ca6a7d6a159d138
format: sdf
definition:
RT3
  Mrv0541 02241214082D          

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   -4.8912    0.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768    1.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7478    1.0366    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1768   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7478   -0.6134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0334    0.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  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  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11  7  2  0  0  0  0
 13 15  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 19  1  0  0  0  0
 21 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 29  2  0  0  0  0
 23 26  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 29 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08494

> <SMILES>
CC1=CC2=C(C=C1)N(CCC2)C(=O)SCC(=O)NC1=C(Cl)C=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)

> <INCHI_KEY>
InChIKey=AWAKIULNKVOBKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.512176824267556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
453.05837523

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20ClN3O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-chloro-4-sulfamoylphenyl)-2-[(6-methyl-1,2,3,4-tetrahydroquinolin-1-yl)carbonylsulfanyl]acetamide

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.257848214666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
453.963

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.14045956445275

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.59808702220493

> <JCHEM_PKA_STRONGEST_BASIC>
-0.867434976187215

> <JCHEM_POLAR_SURFACE_AREA>
109.56999999999998

> <JCHEM_REFRACTIVITY>
116.38019999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(2-chloro-4-sulfamoylphenyl)-2-[(6-methyl-3,4-dihydro-2H-quinolin-1-yl)carbonylsulfanyl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate

$$$$


name: RTR
definition_checksum: 86d47c215ad6a76e611a11dd89dec1b6
format: sdf
definition:
RTR
  Mrv0541 02241214082D          

 30 33  0  0  0  0            999 V2000
   -3.2334   -2.8583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709   -2.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6459   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2334   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084   -1.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9959    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1709    2.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666    1.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4791    0.7141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7584   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    0.7141    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041   -0.1109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3041    1.5391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    1.3815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131    1.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5420    1.5391    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    0.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1131   -0.1109    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
  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
  7 10  1  0  0  0  0
  8  9  2  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08495

> <SMILES>
NC(=N)C1=CC=C(CN2CCN(CC2=O)S(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O3S2/c21-16-6-5-15-9-19(29-17(15)10-16)30(27,28)25-8-7-24(18(26)12-25)11-13-1-3-14(4-2-13)20(22)23/h1-6,9-10H,7-8,11-12H2,(H3,22,23)

> <INCHI_KEY>
InChIKey=VXONTEUOQXFJJS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.655273282327364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
462.058709581

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19ClN4O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(6-chloro-1-benzothiophene-2-sulfonyl)-2-oxopiperazin-1-yl]methyl}benzene-1-carboximidamide

> <ALOGPS_LOGP>
2.33

> <JCHEM_LOGP>
2.2645036356666663

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
462.973

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.007124601030856

> <JCHEM_PKA_STRONGEST_BASIC>
11.483946245642878

> <JCHEM_POLAR_SURFACE_AREA>
107.56

> <JCHEM_REFRACTIVITY>
127.3304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(6-chloro-1-benzothiophene-2-sulfonyl)-2-oxopiperazin-1-yl]methyl}benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08495

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({4-[(6-CHLORO-1-BENZOTHIEN-2-YL)SULFONYL]-2-OXOPIPERAZIN-1-YL}METHYL)BENZENECARBOXIMIDAMIDE

$$$$


name: RXB
definition_checksum: 48fe8b5ba8e4853e96bba912ae4ae4cf
format: sdf
definition:
RXB
  Mrv0541 02241214082D          

 28 30  0  0  0  0            999 V2000
   -1.9123    3.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    3.1119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    2.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    3.1119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    1.4619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    1.4619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311    0.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -0.6006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4833   -1.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6601   -0.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601    0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456    0.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    0.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6601   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -3.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2311   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -0.4291    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 22  1  0  0  0  0
 17 28  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 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>
DB08497

> <SMILES>
[H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=NKBDSMREMMRFSI-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.92813426589178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
366.08518619

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H14N2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-phenyl[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.001098930666666

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
366.3243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.717113413510697

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.513738575193049

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002492129914741

> <JCHEM_POLAR_SURFACE_AREA>
118.64000000000001

> <JCHEM_REFRACTIVITY>
94.33090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-phenyl[(1,3,4-trioxo-2H-isoquinolin-5-yl)carbamoyl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08497

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

$$$$


name: RXC
definition_checksum: d45ea31df411ef7d82caf8f8197a5924
format: sdf
definition:
RXC
  Mrv0541 02241214082D          

 29 31  0  0  0  0            999 V2000
   -2.1607    2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    2.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    2.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    2.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    1.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    1.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1607    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4462    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173    0.1101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -0.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -1.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.1274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4116   -0.7149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972    0.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4116   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -3.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318   -3.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0173   -2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6972   -0.5434    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  6  1  0  0  0  0
  3  4  1  0  0  0  0
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  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 22  1  0  0  0  0
 17 29  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 28  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 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08498

> <SMILES>
[H][C@@](OC(C)=O)(C(=O)NC1=CC=CC2=C1C(=O)C(=O)NC2=O)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=OVSAMUIBGQSLDC-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.075878804885676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
400.046213865

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H13ClN2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(S)-(3-chlorophenyl)[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)carbamoyl]methyl acetate

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.6051436069999996

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MASS>
400.769

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.717091391871097

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.513738572109992

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002503561480599

> <JCHEM_POLAR_SURFACE_AREA>
118.64000000000001

> <JCHEM_REFRACTIVITY>
99.13570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(3-chlorophenyl)[(1,3,4-trioxo-2H-isoquinolin-5-yl)carbamoyl]methyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08498

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate

$$$$


name: RXD
definition_checksum: 186aa261c304d45563921634a100c5a1
format: sdf
definition:
RXD
  Mrv0541 02241214082D          

 31 33  0  0  0  0            999 V2000
   -4.1573   -3.6265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -3.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -2.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4428    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139   -0.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0139    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2994    0.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -0.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    1.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    0.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    0.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    0.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7019    2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    2.9735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9874    1.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    1.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    1.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1309    2.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4164    3.7985    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  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  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  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 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
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 30  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB08499

> <SMILES>
FCCOC1=CC=CC(NC(=O)CCC(=O)NC2=CC=C3C(=O)NC(=O)C(=O)C3=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30)

> <INCHI_KEY>
InChIKey=DQXBKUVWJSZHSI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.67708695606819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
427.117963528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H18FN3O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.093275302333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
427.3825

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.41710092736216

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.6408881762576835

> <JCHEM_PKA_STRONGEST_BASIC>
-4.05086891835402

> <JCHEM_POLAR_SURFACE_AREA>
130.67

> <JCHEM_REFRACTIVITY>
109.35329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-2H-isoquinolin-6-yl)butanediamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08499

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide

$$$$


