# compounds

name: DBE
definition_checksum: 01ad11aa30f83e8a9bf86cb6aa41e3cf
format: sdf
definition:
DBE
  Mrv0541 02241213332D          

 16 17  0  0  0  0            999 V2000
   18.7277   30.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132   29.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277   28.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4422   28.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4422   29.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132   28.9366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5843   28.9366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2987   28.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2987   27.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5843   27.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5843   26.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2987   26.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132   26.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0132   27.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1566   30.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2987   25.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  1  2  0  0  0  0
  2  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  3  1  0  0  0  0
  5 15  1  0  0  0  0
  6  3  2  0  0  0  0
  7  8  2  0  0  0  0
  8  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 10  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12 16  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07635

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H10O3/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,14-15H

> <INCHI_KEY>
InChIKey=RXNYJUSEXLAVNQ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.235386240104205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
214.062994186

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H10O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-hydroxyphenyl)carbonyl]phenol

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.82546821

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MASS>
214.2167

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.158700590849742

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.55001799404811

> <JCHEM_PKA_STRONGEST_BASIC>
-6.932285242769262

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
60.59530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(4-hydroxyphenyl)carbonyl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07635

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
bis(4-hydroxyphenyl)methanone

$$$$


name: DBT
definition_checksum: 64dcaba71fa6cd1577ac739e2c9cd6fc
format: sdf
definition:
DBT
  Mrv0541 02241213332D          

 19 20  0  0  0  0            999 V2000
   -2.1900    1.3218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610   -1.1532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900   -1.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044   -0.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -1.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1820   -2.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615   -1.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9044    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6189    0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7610    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6679    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8113    0.0843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5258    0.4968    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 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07636

> <SMILES>
CCCCCCCC1=C(O)C(=O)C2=C(N=CS2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO3S/c1-2-3-4-5-6-7-9-11(16)10-14(19-8-15-10)13(18)12(9)17/h8,17H,2-7H2,1H3

> <INCHI_KEY>
InChIKey=CAPIRLKYURUNFL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.108539363176853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
279.092914105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H17NO3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.2157052746666666

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
279.355

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.9332299833274895

> <JCHEM_PKA_STRONGEST_BASIC>
-0.810708292408847

> <JCHEM_POLAR_SURFACE_AREA>
67.25999999999999

> <JCHEM_REFRACTIVITY>
74.7342

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07636

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-HEPTYL-6-HYDROXY-1,3-BENZOTHIAZOLE-4,7-DIONE

$$$$


name: DBY
definition_checksum: 6b7f6a1d65d932057bdb03954cce02fe
format: sdf
definition:
DBY
  Mrv0541 02241213332D          

 16 16  0  0  0  0            999 V2000
    0.0327    1.2318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    0.8193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4617    1.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    2.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -1.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -0.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -0.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3962   -1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -1.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -2.4807    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -0.0057    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1761    0.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7472    1.4032    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 16  1  1  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07637

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1

> <INCHI_KEY>
InChIKey=COESHZUDRKCEPA-ZETCQYMHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
24.938155193865473

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
336.894918453

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9Br2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
-0.27

> <JCHEM_LOGP>
0.04813561139795518

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
338.981

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.751807958842328

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.36206847765011485

> <JCHEM_PKA_STRONGEST_BASIC>
9.444507421249178

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
62.3428

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dibromotyrosine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07637

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,5 DIBROMOTYROSINE

$$$$


name: DC8
definition_checksum: 8c56749f5ab4b654dce38d03dc750275
format: sdf
definition:
DC8
  Mrv0541 02241213332D          

 26 29  0  0  0  0            999 V2000
   -1.2219    0.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373   -0.5148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4273    0.2122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2285    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0073    0.9135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8319    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411   -2.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7311   -1.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0911    1.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0465    0.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891    1.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6866    1.9545    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    1.2660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5253    1.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665    1.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4719   -1.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -3.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965   -1.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258    2.2644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2387   -1.0293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851   -0.2492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2614    1.4392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1  6  2  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  6  0  0  0
  2  3  1  0  0  0  0
  2 24  1  1  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 25  1  1  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  1  0  0  0
  6 19  1  0  0  0  0
  7 20  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 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 16  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07638

> <SMILES>
[H][C@@]12CC(F)(F)C[C@]1([H])[C@@]([H])(OC1=C2C=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F2O3/c19-18(20)8-14-13-7-12(22)5-6-16(13)23-17(15(14)9-18)10-1-3-11(21)4-2-10/h1-7,14-15,17,21-22H,8-9H2/t14-,15-,17-/m0/s1

> <INCHI_KEY>
InChIKey=QJSMFUTULGSHNQ-ZOBUZTSGSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.401055877379196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
318.106750788

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H16F2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.5968321479999994

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
318.3146

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.084964741104608

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.350485837991437

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8678416156980155

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
81.0912

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,6S,7R)-4,4-difluoro-7-(4-hydroxyphenyl)-8-oxatricyclo[7.4.0.0^{2,6}]trideca-1(13),9,11-trien-12-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07638

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AS,4R,9BR)-2,2-DIFLUORO-4-(4-HYDROXYPHENYL)-1,2,3,3A,4,9B-HEXAHYDROCYCLOPENTA[C]CHROMEN-8-OL

$$$$


name: DCH
definition_checksum: 6fcc2d23530f90b01caabb47aadd8420
format: sdf
definition:
DCH
  Mrv0541 02241213332D          

 34 37  0  0  0  0            999 V2000
    3.5382    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    6.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    5.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    5.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    4.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    4.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    4.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    4.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    5.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.8354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8238    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    3.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1093   -0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3948    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3086   -2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    2.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -2.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
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  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
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 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  1  0  0  0
 15 33  1  1  0  0  0
 16 17  2  0  0  0  0
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 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
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 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07639

> <SMILES>
[H][C@@](CC1=CC=C2C=CC(=CC2=C1)C(N)N)(C(=O)OCC)C1=CC=C(O[C@@]2([H])CCNC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3/t23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=LOYXUXZQQVEADT-ZEQRLZLVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.17226788215826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
433.236541873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H31N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-{4-[(3S)-pyrrolidin-3-yloxy]phenyl}propanoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.305321671333332

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MASS>
433.5426

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.311690788215472

> <JCHEM_POLAR_SURFACE_AREA>
99.60000000000001

> <JCHEM_REFRACTIVITY>
125.51899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-{4-[(3S)-pyrrolidin-3-yloxy]phenyl}propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07639

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER

$$$$


name: DCQ
definition_checksum: d52e1b52d68ce0a7504e5a26cb93b185
format: sdf
definition:
DCQ
  Mrv0541 02241213332D          

 23 23  0  0  0  0            999 V2000
   -4.7924   -0.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779   -0.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0779    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7924    1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5068    0.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634    1.8993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9345    1.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -0.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3634   -1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07640

> <SMILES>
CCCCCCCCCCC1=C(C)C(=O)C(OC)=C(OC)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H30O4/c1-5-6-7-8-9-10-11-12-13-15-14(2)16(20)18(22-3)19(23-4)17(15)21/h5-13H2,1-4H3

> <INCHI_KEY>
InChIKey=VMEGFMNVSYVVOM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52399322308688

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
322.214409448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H30O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
4.72

> <JCHEM_LOGP>
5.004672191000002

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
322.4391

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.718801727170796

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
94.58919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decylubiquinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07640

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-decyl-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

$$$$


name: DCX
definition_checksum: 4dea65651c4d9be55ea5263039f537fc
format: sdf
definition:
DCX
  Mrv0541 02241213332D          

 14 13  0  0  0  0            999 V2000
    3.2786   -0.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9766    0.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1351   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5811   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0085    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4205    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5641   -0.0769    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516   -0.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07641

> <SMILES>
CCCCCCCCCCP(C)(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H27OP/c1-4-5-6-7-8-9-10-11-12-14(2,3)13/h4-12H2,1-3H3

> <INCHI_KEY>
InChIKey=GSVLCKASFMVUSW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.55261764987303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
218.179951998

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H27OP

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(dimethylphosphoryl)decane

> <ALOGPS_LOGP>
4.82

> <JCHEM_LOGP>
2.324305523666667

> <ALOGPS_LOGS>
-5.10

> <JCHEM_MASS>
218.3159

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.402644594974197

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
65.76559999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(dimethylphosphoryl)decane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07641

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DECYL(DIMETHYL)PHOSPHINE OXIDE

$$$$


name: DD1
definition_checksum: 4473bf3c9772fd5ad568ff18968b0edf
format: sdf
definition:
DD1
  Mrv0541 02241213332D          

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   -2.6389    3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    3.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    2.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955    1.5458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4955   -0.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    0.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100    1.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  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 28  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  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>
DB07642

> <SMILES>
NC1=NC2=CC=CC(OCC3CCN(CC4=CC=CC=C4F)CC3)=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24FN5O/c22-16-5-2-1-4-15(16)12-27-10-8-14(9-11-27)13-28-18-7-3-6-17-19(18)20(23)26-21(24)25-17/h1-7,14H,8-13H2,(H4,23,24,25,26)

> <INCHI_KEY>
InChIKey=GYKIQIOWVKCVBP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.07768114991061

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
381.19648862

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24FN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.2373648459999997

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MASS>
381.4466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.54429288054966

> <JCHEM_PKA_STRONGEST_BASIC>
8.305856575156472

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
110.02210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({1-[(2-fluorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07642

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[1-(2-fluorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

$$$$


name: DD2
definition_checksum: 82d0247ae12b72decf4335c0bf2f5e70
format: sdf
definition:
DD2
  Mrv0541 02241213332D          

 29 32  0  0  0  0            999 V2000
   -1.2835    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    2.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7124    3.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    4.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    2.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -1.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455   -3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -3.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    4.2135    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9979    5.0385    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    0.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2835    0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599   -2.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -1.1490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2889   -2.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0034   -3.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744   -3.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 21  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 25  2  0  0  0  0
 16 29  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07643

> <SMILES>
NC1=NC2=C(C(N)=N1)C(OCC1CCN(CC3=C(Cl)C(Cl)=CC=C3)CC1)=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O/c22-15-4-1-3-14(19(15)23)11-28-9-7-13(8-10-28)12-29-17-6-2-5-16-18(17)20(24)27-21(25)26-16/h1-6,13H,7-12H2,(H4,24,25,26,27)

> <INCHI_KEY>
InChIKey=XVLUVRFYGVJKGJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.26933922030227

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
431.127965797

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23Cl2N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.302752262333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
432.346

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.54429287888406

> <JCHEM_PKA_STRONGEST_BASIC>
7.832100365318135

> <JCHEM_POLAR_SURFACE_AREA>
90.29

> <JCHEM_REFRACTIVITY>
119.41529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({1-[(2,3-dichlorophenyl)methyl]piperidin-4-yl}methoxy)quinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07643

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-{[1-(2,3-dichlorobenzyl)piperidin-4-yl]methoxy}quinazoline-2,4-diamine

$$$$


name: DD3
definition_checksum: 0f907f3549d443c7eef2b595a9b0b015
format: sdf
definition:
DD3
  Mrv0541 02241213332D          

 23 25  0  0  0  0            999 V2000
    0.5900   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900   -0.5101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5900   -2.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3045   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    1.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245    2.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5900    1.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -2.9851    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534    2.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5534   -0.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9824    2.3774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -0.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  3  2  1  1  0  0  0
  3 17  1  0  0  0  0
  3 23  1  6  0  0  0
  4  5  2  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  7 12  2  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07644

> <SMILES>
[H][C@@](C)(OC1=C2C(N)=NC(N)=NC2=CC=C1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15ClN4O/c1-9(10-4-2-5-11(17)8-10)22-13-7-3-6-12-14(13)15(18)21-16(19)20-12/h2-9H,1H3,(H4,18,19,20,21)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=IDHINEMSCUFEIP-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
32.385711149661404

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
314.093438829

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H15ClN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.627875734999999

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MASS>
314.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.53577119439109

> <JCHEM_PKA_STRONGEST_BASIC>
7.593723861038363

> <JCHEM_POLAR_SURFACE_AREA>
87.05

> <JCHEM_REFRACTIVITY>
88.7602

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07644

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(1S)-1-(3-chlorophenyl)ethoxy]quinazoline-2,4-diamine

$$$$


name: DEC
definition_checksum: 073d8ee7b5b2c1829adbffc92a2edf37
format: sdf
definition:
DEC
  Mrv0541 02241213332D          

 14 13  0  0  0  0            999 V2000
   -3.2153    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2153    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -1.0314    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  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  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07645

> <SMILES>
OC(=O)CCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
22.604535898360304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
202.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decanedioic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.2689290226666663

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MASS>
202.2475

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.322146872710726

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.720086881382763

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
51.143

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sebacic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07645

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SEBACIC ACID

$$$$


name: DET
definition_checksum: f214fbfd8aa2fc6a7e7902cd3435b0e1
format: sdf
definition:
DET
  Mrv0541 02241213332D          

 15 14  0  0  0  0            999 V2000
   -3.1360   -0.2121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.8505   -0.6246    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7235   -0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4215    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7069   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9924    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4366    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8656    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2947    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7238    0.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  CHG  2   1   1   2  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07646

> <SMILES>
CCCCCCCCCCC[N+](C)(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C13H29NO/c1-4-5-6-7-8-9-10-11-12-13-14(2,3)15/h4-13H2,1-3H3

> <INCHI_KEY>
InChIKey=OZHBUVQCJMARBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.954547989978142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
215.224914555

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H29NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethylundecanamine oxide

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
3.501673951999999

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MASS>
215.3755

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.168884566746619

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
68.11359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-dimethylundecanamine oxide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07646

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
UNDECYLAMINE-N,N-DIMETHYL-N-OXIDE

$$$$


name: DF1
definition_checksum: afcceb27b14ce6a3e8e70a7423884398
format: sdf
definition:
DF1
  Mrv0541 02241213332D          

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   -1.1269    0.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    1.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8298    1.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    1.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    0.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    0.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0650   -0.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7196   -0.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341   -0.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    0.3708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485    1.6083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8630    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    2.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1485   -0.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 27  1  1  0  0  0
 15 16  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  2  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07647

> <SMILES>
[H][C@](C)(O)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=VBASHTSSQNDDAS-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.687953493472214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
344.163711282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
3.5241200216666666

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
344.4097

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.28055481949577

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.277044799813206

> <JCHEM_PKA_STRONGEST_BASIC>
7.066732136242657

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
105.12970000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-1-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07647

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL

$$$$


name: DF2
definition_checksum: 0308de116f300e7c3cb06643fc79e53f
format: sdf
definition:
DF2
  Mrv0541 02241213332D          

 28 31  0  0  0  0            999 V2000
    3.8452   -2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3217   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3283   -1.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908   -0.9772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697   -0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3148    0.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8668    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07648

> <SMILES>
[H][C@](O)(CO)CNC1=C2C(NC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O2/c26-12-16(27)11-22-20-18-17(14-7-3-1-4-8-14)19(15-9-5-2-6-10-15)25-21(18)24-13-23-20/h1-10,13,16,26-27H,11-12H2,(H2,22,23,24,25)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=TWEONIHFGKSPLC-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.77222577164224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
360.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propane-1,2-diol

> <ALOGPS_LOGP>
2.58

> <JCHEM_LOGP>
2.4772100550000005

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
360.4091

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.999810962607153

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.269137945223562

> <JCHEM_PKA_STRONGEST_BASIC>
7.066117276854503

> <JCHEM_POLAR_SURFACE_AREA>
94.06000000000002

> <JCHEM_REFRACTIVITY>
106.6734

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propane-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07648

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-3-{[(4Z)-5,6-DIPHENYL-6,7-DIHYDRO-4H-PYRROLO[2,3-D]PYRIMIDIN-4-YLIDENE]AMINO}PROPANE-1,2-DIOL

$$$$


name: DF9
definition_checksum: cdcb96562fadf5c8cfdfc706bdec1fd1
format: sdf
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 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07649

> <SMILES>
[H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=DIGGNILBPCEZIV-CVEARBPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
40.5087359552417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
369.162331073

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23N5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
2.0621738240000003

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
369.484

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.553561442041925

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.468162581637326

> <JCHEM_PKA_STRONGEST_BASIC>
8.668683298049336

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
107.17800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07649

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol

$$$$


name: DFD
definition_checksum: abe461eb47db2287dad6cfe2ebff71b2
format: sdf
definition:
DFD
  Mrv0541 02241213332D          

 13 12  0  0  0  0            999 V2000
   -3.0189    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3045   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5899    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8754   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1609    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    0.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1263    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5553    0.2759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07650

> <SMILES>
CCCCCCCCCCOC=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3

> <INCHI_KEY>
InChIKey=BCLJZFLDSCTULJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.83664113346952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
186.161979948

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H22O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
decyl formate

> <ALOGPS_LOGP>
4.86

> <JCHEM_LOGP>
3.8651606383333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MASS>
186.2912

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.816465894133756

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.401900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07650

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DECYL FORMATE

$$$$


name: DFM
definition_checksum: 82b991f7017a636ccf9125a04ede180a
format: sdf
definition:
DFM
  Mrv0541 02241213342D          

 35 36  0  0  0  0            999 V2000
   -4.1895    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6184    2.2331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3165    1.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4915    2.5351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172    0.1706    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6172    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316    1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973    1.4081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -0.2419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    0.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -0.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8118    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    0.1706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -2.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -2.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6172   -1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0973   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2407    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    1.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6020    0.6936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7770    2.1226    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9040    1.8206    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1228    0.4626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5263    0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2 33  1  0  0  0  0
  3 33  1  0  0  0  0
  4 33  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  6  0  0  0
 12 34  1  6  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  1  0  0  0
 18 21  1  0  0  0  0
 18 35  1  6  0  0  0
 20 28  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
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07651

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=KPMMESISHWWXNM-ROUUACIJSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.52617456715095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
483.137078437

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24F2N3O6P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.6336987193333332

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MASS>
483.4023

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.132238766562065

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.49625054022448456

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4374480835387842

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
115.02060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07651

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE

$$$$


name: DFT
definition_checksum: c40bf39cb4c0afaafa43507d25dc2505
format: sdf
definition:
DFT
  Mrv0541 02241213342D          

 24 25  0  0  0  0            999 V2000
   -1.0631    2.8791    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    3.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8881    2.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2381    2.8791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0631    2.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486    0.8166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3189    0.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0160    0.3317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8006    0.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7611   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -0.4529    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3693   -1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5187   -2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6982   -2.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626   -3.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133   -1.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036   -3.1227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542   -1.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -0.2804    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5488   -1.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    1.0817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1074    0.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6407   -0.3616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  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 21  1  1  0  0  0
 12 24  1  6  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07652

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H15F2O6P/c1-6-2-7(9(14)3-8(6)13)11-4-10(15)12(20-11)5-19-21(16,17)18/h2-3,10-12,15H,4-5H2,1H3,(H2,16,17,18)/t10-,11+,12+/m0/s1

> <INCHI_KEY>
InChIKey=NMMWBGNJJMNAIJ-QJPTWQEYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.36504086547668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
324.057431134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15F2O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
1.211813764666667

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MASS>
324.2145

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.262179300966776

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2363636157962348

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2245002070722713

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
68.4636

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,5R)-5-(2,4-difluoro-5-methylphenyl)-3-hydroxyoxolan-2-yl]methoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07652

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-DEOXYRIBOFURANOSYL]-2,4-DIFLUORO-5-METHYL-BENZENE-5'MONOPHOSPHATE

$$$$


name: DFW
definition_checksum: 24fbf3d5397d2bc0b47687443970f138
format: sdf
definition:
DFW
  Mrv0541 02241213342D          

 26 29  0  0  0  0            999 V2000
    2.6387   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0598   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8848   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5348   -1.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1223   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2973   -0.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    1.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3397    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673    1.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -1.9635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -1.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -1.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   -0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    0.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -0.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387   -0.7260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222    0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4252   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    0.3136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    1.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    2.1615    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  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07653

> <SMILES>
OC(=O)CNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)

> <INCHI_KEY>
InChIKey=VXTCEUDVOCLEJG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.37341478829788

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
345.111341361

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15N3O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.335991725

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MASS>
345.3514

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.432913314081084

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.683455433787951

> <JCHEM_PKA_STRONGEST_BASIC>
2.090792887269136

> <JCHEM_POLAR_SURFACE_AREA>
88.25000000000001

> <JCHEM_REFRACTIVITY>
98.2578

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07653

> <DRUG_GROUPS>
experimental

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

$$$$


name: DFY
definition_checksum: 61b5782abd25ff2cb37fe71569048465
format: sdf
definition:
DFY
  Mrv0541 02241213342D          

 26 29  0  0  0  0            999 V2000
    2.4796   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -2.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6939   -1.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2814   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4564   -0.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7959    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0509    1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    1.7091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -2.1372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -1.9796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506   -0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651    0.3378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796   -0.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631    0.7530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0111    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    1.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4796    0.7503    0.0000 C   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
 17 26  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>
DB07654

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3

> <INCHI_KEY>
InChIKey=VDJWWYRYKMXMKA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.41312023512587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
345.147726867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H19N3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.8031721359999997

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MASS>
345.3945

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.577145964514244

> <JCHEM_PKA_STRONGEST_BASIC>
2.0282394444040572

> <JCHEM_POLAR_SURFACE_AREA>
62.39

> <JCHEM_REFRACTIVITY>
102.7003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07654

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC

$$$$


name: DFZ
definition_checksum: 67c4a0beda42e0662b6b464fbab4395d
format: sdf
definition:
DFZ
  Mrv0541 02241213342D          

 25 28  0  0  0  0            999 V2000
    2.6593   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -1.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1017   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2767   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8711    1.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    1.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4879    1.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -1.9878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304   -0.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448    0.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -0.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6593   -0.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -1.8302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    0.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4458   -0.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1908    0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    1.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2304    0.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159    2.1372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  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  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  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>
DB07655

> <SMILES>
OCCNC1=NC=NC2=C1C(=C(N2)C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4O/c25-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)24-20(17)23-13-22-19/h1-10,13,25H,11-12H2,(H2,21,22,23,24)

> <INCHI_KEY>
InChIKey=MPJYGQHMIFDQIN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.660653085734445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
330.148061218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
3.1075449970000006

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MASS>
330.3831

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.585918008914831

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.27740676774687

> <JCHEM_PKA_STRONGEST_BASIC>
7.0684904423370325

> <JCHEM_POLAR_SURFACE_AREA>
73.83

> <JCHEM_REFRACTIVITY>
100.71090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)ethanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07655

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE

$$$$


name: DGB
definition_checksum: baf9673ce5dbf187719d05995377f6fc
format: sdf
definition:
DGB
  Mrv0541 02241213342D          

 29 31  0  0  0  0            999 V2000
   -4.3593    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7882    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0737    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    2.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.8819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    1.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    0.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5014    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7869   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0724    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6420   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -0.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7854    0.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2144    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3578   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433   -1.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9289   -1.1806    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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 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
 28 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07656

> <SMILES>
O=C(CCC1=CC=CN=C1)NCCCCC1CCN(CC1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H31N3O2/c28-23(12-11-21-8-6-15-25-19-21)26-16-5-4-7-20-13-17-27(18-14-20)24(29)22-9-2-1-3-10-22/h1-3,6,8-10,15,19-20H,4-5,7,11-14,16-18H2,(H,26,28)

> <INCHI_KEY>
InChIKey=UKQGSFUTDYQJST-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01241301562584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.241627251

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H31N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)propanamide

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.0788517120000005

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
393.5218

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.62745789629193

> <JCHEM_PKA_STRONGEST_BASIC>
4.931753553945773

> <JCHEM_POLAR_SURFACE_AREA>
62.300000000000004

> <JCHEM_REFRACTIVITY>
115.61939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(pyridin-3-yl)propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07656

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(1-BENZOYLPIPERIDIN-4-YL)BUTYL]-3-PYRIDIN-3-YLPROPANAMIDE

$$$$


name: DHG
definition_checksum: a127b6e1ce2d598fa17ca38014c4065b
format: sdf
definition:
DHG
  Mrv0541 02241213342D          

 29 28  0  0  0  0            999 V2000
    0.4956   -0.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6170   -0.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3564   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690   -0.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084   -0.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8950   -0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6344   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210   -0.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4428    0.7659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350   -0.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -0.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9216    0.0341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8688    0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5554    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7211   -0.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530    0.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3476    0.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0871   -0.2403    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.8265   -0.6063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131   -0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2525   -0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391   -0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -0.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  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
 16 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 24  2  0  0  0  0
 24 22  1  6  0  0  0
 24 23  1  1  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>
DB07657

> <SMILES>
[H][C@@](CCCC)(CO[P@](O)(=O)OCCO)NC(=O)CCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1

> <INCHI_KEY>
InChIKey=SLLQAGCLXXPCKZ-LJQANCHMSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.87227416009267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
423.274974593

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H42NO6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2R)-2-dodecanamidohexyl]oxy}(2-hydroxyethoxy)phosphinic acid

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
4.490544629502956

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
423.5243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.045170650634667

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9124706354499121

> <JCHEM_PKA_STRONGEST_BASIC>
0.13186998300436115

> <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

> <JCHEM_REFRACTIVITY>
111.48309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-dodecanamidohexyl]oxy(2-hydroxyethoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07657

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHOSPHONIC ACID 2-DODECANOYLAMINO-HEXYL ESTER PROPYL ESTER

$$$$


name: DI2
definition_checksum: 9fe66c667bf372405eccf7a81d50f750
format: sdf
definition:
DI2
  Mrv0541 02241213342D          

 34 35  0  0  0  0            999 V2000
   -0.9132   -2.2534    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9132   -1.4284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6277   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2302   -1.0159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5157   -1.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9839   -1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5359   -0.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1234   -0.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7033    0.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    1.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.1636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5229    1.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6944    0.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    3.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741    3.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    3.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156    2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8310    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179    2.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -1.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711   -2.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -0.1954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618    1.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1988   -2.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6277   -2.6659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -2.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    0.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360    2.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189   -1.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2607   -1.5990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088    0.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  2 32  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 33  1  6  0  0  0
  8 23  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 30  2  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 26  1  1  0  0  0
 14 34  1  1  0  0  0
 15 16  1  0  0  0  0
 15 26  1  0  0  0  0
 15 31  2  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07658

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H33BN4O5/c1-15(27)24-17(14-16-8-3-2-4-9-16)21(29)26-13-7-10-18(26)20(28)25-19(22(30)31)11-5-6-12-23/h2-4,8-9,17-19,30-31H,5-7,10-14,23H2,1H3,(H,24,27)(H,25,28)/t17-,18+,19+/m1/s1

> <INCHI_KEY>
InChIKey=UCQIHCRMWNRFNP-QYZOEREBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.69372839951021

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
432.254400652

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H33BN4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-5-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentyl]boronic acid

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.2863999999999993

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
432.322

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.663467177258863

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.506765193469985

> <JCHEM_PKA_STRONGEST_BASIC>
10.20323426520916

> <JCHEM_POLAR_SURFACE_AREA>
144.98999999999998

> <JCHEM_REFRACTIVITY>
112.01419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-5-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}pentylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07658

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AC-(D)PHE-PRO-BOROLYS-OH

$$$$


name: DI4
definition_checksum: 8b959cf194ee34d64f83306d01cd6a25
format: sdf
definition:
DI4
  Mrv0541 02241213342D          

 35 36  0  0  0  0            999 V2000
   -1.6568    0.4930    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6568   -0.3320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3712   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0857   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5146   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2291   -0.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4867   -0.7445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2278   -0.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5729   -1.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3799   -1.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7924   -1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8096    0.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1965    0.6530    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7549    2.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    1.7571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1634    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919    0.0588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073   -0.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5942    0.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657    1.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423   -0.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9436   -0.3320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403   -0.4089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3680    1.4600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9423    0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712    0.9055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278    0.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7988    0.9501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9264    2.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031   -1.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751    0.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2 24  1  0  0  0  0
  2 33  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 25  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 34  1  6  0  0  0
  9 24  1  0  0  0  0
  9 30  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 31  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 27  1  1  0  0  0
 15 35  1  1  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 32  2  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07659

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H35BN4O5/c1-16(28)25-18(15-17-9-4-2-5-10-17)22(30)27-14-8-11-19(27)21(29)26-20(23(31)32)12-6-3-7-13-24/h2,4-5,9-10,18-20,31-32H,3,6-8,11-15,24H2,1H3,(H,25,28)(H,26,29)/t18-,19+,20+/m1/s1

> <INCHI_KEY>
InChIKey=AILSWIBFGYYZTK-AABGKKOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.87186095921413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
446.270050716

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H35BN4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-6-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}hexyl]boronic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.6827000000000001

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MASS>
446.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.7000102104376

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.509011425351403

> <JCHEM_PKA_STRONGEST_BASIC>
10.2032690838148

> <JCHEM_POLAR_SURFACE_AREA>
144.98999999999998

> <JCHEM_REFRACTIVITY>
116.6152

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-6-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}hexylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AC-(D)PHE-PRO-BOROHOMOLYS-OH

$$$$


name: DI5
definition_checksum: 857e5ad19a765109cd078964651909de
format: sdf
definition:
DI5
  Mrv0541 02241213342D          

 33 34  0  0  0  0            999 V2000
   -2.2309    0.4459    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2309   -0.3791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9454   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3743   -0.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875   -0.7916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0012   -1.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -1.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182   -1.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8377    0.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2354    0.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223    0.6058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1808    1.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3961    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9762    1.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4178    0.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   -0.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0201    0.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916    1.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164   -0.7916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0888   -0.3791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    1.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5164    0.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454    0.8584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8020    0.4459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2246    0.9029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.7718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366   -0.0872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -1.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5009    0.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1 26  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 31  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 23  1  0  0  0  0
  7  6  1  1  0  0  0
  6 22  1  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 32  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 29  2  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 25  1  1  0  0  0
 13 33  1  1  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 30  2  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07660

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H31BN4O5/c1-14(26)23-16(13-15-7-3-2-4-8-15)20(28)25-12-6-9-17(25)19(27)24-18(21(29)30)10-5-11-22/h2-4,7-8,16-18,29-30H,5-6,9-13,22H2,1H3,(H,23,26)(H,24,27)/t16-,17+,18+/m1/s1

> <INCHI_KEY>
InChIKey=YKWKWNKWBGQECF-SQNIBIBYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.671790923402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
418.238750588

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H31BN4O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-4-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}butyl]boronic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
-0.109899999999999

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
418.295

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.622693429203554

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.503018474300628

> <JCHEM_PKA_STRONGEST_BASIC>
9.903360061406426

> <JCHEM_POLAR_SURFACE_AREA>
144.98999999999998

> <JCHEM_REFRACTIVITY>
107.41319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R)-4-amino-1-{[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}butylboronic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07660

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AC-(D)PHE-PRO-BOROHOMOORNITHINE-OH

$$$$


name: DIN
definition_checksum: d5f6082762923eea5468e08bb1c8782b
format: sdf
definition:
DIN
  Mrv0541 02241213342D          

 12 13  0  0  0  0            999 V2000
    0.0674    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3616   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963    0.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    0.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -1.6628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0760    0.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4963   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -0.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07661

> <SMILES>
OC1=CC=C2C(O)=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8O2/c11-8-4-5-9-7(6-8)2-1-3-10(9)12/h1-6,11-12H

> <INCHI_KEY>
InChIKey=FZZQNEVOYIYFPF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.45191080309504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
160.0524295

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
naphthalene-1,6-diol

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.3555919293333325

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MASS>
160.1693

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.085826309430587

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.441444960819807

> <JCHEM_PKA_STRONGEST_BASIC>
-5.498033345333238

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
46.46999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-naphthalenediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07661

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,6-DIHYDROXY NAPHTHALENE

$$$$


name: DJK
definition_checksum: 8b886cb84d0131b52c2cf77011d4c181
format: sdf
definition:
DJK
  Mrv0541 02241213342D          

 23 25  0  0  0  0            999 V2000
   -2.8991    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1846    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4701    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7557    0.3217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6733    1.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    0.7342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022    1.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1022   -0.5033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -0.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312   -2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -1.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2456   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9601   -0.5033    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  8  9  2  0  0  0  0
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 10 15  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
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 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07662

> <SMILES>
BrC1=CC=CC(NC2=C3C=C(NC(=O)C=C)C=CC3=NC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)

> <INCHI_KEY>
InChIKey=HTUBKQUPEREOGA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.8477500450075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
368.027273705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H13BrN4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.222201843333333

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MASS>
369.215

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.950983546005748

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.421423161962377

> <JCHEM_PKA_STRONGEST_BASIC>
3.969603559686945

> <JCHEM_POLAR_SURFACE_AREA>
66.91

> <JCHEM_REFRACTIVITY>
94.73370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}prop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07662

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(3-BROMO-PHENYLAMINO)-QUINAZOLIN-6-YL]-ACRYLAMIDE

$$$$


name: DK2
definition_checksum: dc4c51c1b8209baf5db34435575be055
format: sdf
definition:
DK2
  Mrv0541 02241213342D          

 27 29  0  0  0  0            999 V2000
    0.6711   -1.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261   -0.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7107    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1396    0.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8541    1.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    0.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9261    0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6711    1.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    0.0228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7964    0.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839    1.4517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214    0.7372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7964   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6214   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589   -1.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964   -0.6917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8589    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339    0.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0919    0.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 12  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 13  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 11  2  0  0  0  0
  9 10  1  0  0  0  0
 15 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 27  1  1  0  0  0
 16 18  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07663

> <SMILES>
[H][C@](CC1=CC=C(O)C=C1)(N1C(=O)C2=C(C=C(C=C2)C(O)=O)C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H13NO7/c20-11-4-1-9(2-5-11)7-14(18(25)26)19-15(21)12-6-3-10(17(23)24)8-13(12)16(19)22/h1-6,8,14,20H,7H2,(H,23,24)(H,25,26)/t14-/m1/s1

> <INCHI_KEY>
InChIKey=QISJEFYTLZTWIQ-CQSZACIVSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.31894784939682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
355.069201775

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13NO7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.9741906086666667

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MASS>
355.2983

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.63134335381951

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7880261969191413

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958332687439246

> <JCHEM_POLAR_SURFACE_AREA>
132.21

> <JCHEM_REFRACTIVITY>
88.64610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1R)-1-carboxy-2-(4-hydroxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07663

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(1R)-1-CARBOXY-2-(4-HYDROXYPHENYL)ETHYL]-1,3-DIOXOISOINDOLINE-5-CARBOXYLIC ACID

$$$$


name: DKI
definition_checksum: 0ee1447e561e48ff6ea64752033f5721
format: sdf
definition:
DKI
  Mrv0541 02241213342D          

 28 30  0  0  0  0            999 V2000
   -1.9143    2.8879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1998    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    3.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    2.8879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    2.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4853    2.0629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9436    2.0629    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.8254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966    0.3405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4383    0.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2229    0.5954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834   -0.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266   -1.1116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -1.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -2.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404   -3.2864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0295   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3650   -2.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2157   -4.1263    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -4.8799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9693   -3.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -4.4618    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  8  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  2  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
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07664

> <SMILES>
NC1=NC(NC2=CC=C(C=C2)S(N)(=O)=O)=NN1C(=S)NC1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C15H13F2N7O2S2/c16-10-2-1-3-11(17)12(10)21-15(27)24-13(18)22-14(23-24)20-8-4-6-9(7-5-8)28(19,25)26/h1-7H,(H,21,27)(H2,19,25,26)(H3,18,20,22,23)

> <INCHI_KEY>
InChIKey=ARIOBGGRZJITQX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.86068528713604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
425.054020485

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13F2N7O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1H-1,2,4-triazole-1-carbothioamide

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5737583283333336

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MASS>
425.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.658739878817162

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.993747572003652

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5046978243931289

> <JCHEM_POLAR_SURFACE_AREA>
140.95000000000002

> <JCHEM_REFRACTIVITY>
106.50909999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-amino-N-(2,6-difluorophenyl)-3-[(4-sulfamoylphenyl)amino]-1,2,4-triazole-1-carbothioamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE

$$$$


name: DKK
definition_checksum: de0f9efb3ba661fd6706f228051a8b45
format: sdf
definition:
DKK
  Mrv0541 02241213342D          

 31 32  0  0  0  0            999 V2000
   -5.3290    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9000    0.6489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4711    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3868    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8157    0.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302   -0.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -2.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0434    0.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3290    1.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6145    0.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1856    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7566    0.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    1.4739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013    0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1013   -0.5886    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    2.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2447   -1.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322   -1.7155    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572   -0.2866    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9592   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6736   -1.0011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881   -2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 10 24  1  0  0  0  0
 11 23  3  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 28  1  0  0  0  0
 21 22  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07665

> <SMILES>
NC(=N)NOCCNC(=O)CC1=C(C=CC(NCC(F)(F)C2=NC=CC=C2)=C1F)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F3N7O2/c20-17-13(9-16(30)27-7-8-31-29-18(24)25)12(10-23)4-5-14(17)28-11-19(21,22)15-3-1-2-6-26-15/h1-6,28H,7-9,11H2,(H,27,30)(H4,24,25,29)

> <INCHI_KEY>
InChIKey=STHCHQXQLDMISY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73422503887343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
435.163057534

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20F3N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
0.9360455318928299

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
435.403

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.814691491648581

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.28083430365592

> <JCHEM_PKA_STRONGEST_BASIC>
9.87617552613163

> <JCHEM_POLAR_SURFACE_AREA>
148.94

> <JCHEM_REFRACTIVITY>
127.59750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(carbamimidamidooxy)ethyl]-2-(6-cyano-3-{[2,2-difluoro-2-(pyridin-2-yl)ethyl]amino}-2-fluorophenyl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07665

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(carbamimidamidooxy)ethyl]-2-{6-cyano-3-[(2,2-difluoro-2-pyridin-2-ylethyl)amino]-2-fluorophenyl}acetamide

$$$$


name: DLI
definition_checksum: 3784bd243cc8f4178f1eb3f91e0bc00c
format: sdf
definition:
DLI
  Mrv0541 02241213342D          

 33 36  0  0  0  0            999 V2000
   -1.7893    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    2.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748   -0.0530    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4074   -0.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7756   -0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0280   -3.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -1.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -2.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539   -3.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1045   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    2.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3603    1.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    0.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7423   -0.5379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5038    0.7720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623   -1.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -1.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0748    3.2470    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1774   -1.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    2.4220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5130   -2.7436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924   -3.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280   -2.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -0.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334   -3.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -2.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -0.8913    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864   -0.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938   -1.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5545    0.2121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336    0.0388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1  2  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3 19  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  1  0  0  0
  4 15  1  0  0  0  0
  4 32  1  6  0  0  0
  5 17  1  0  0  0  0
  6 29  1  0  0  0  0
  7 22  2  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  8 24  1  0  0  0  0
  9 24  1  0  0  0  0
  9 28  2  0  0  0  0
  9 26  1  0  0  0  0
 10 26  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 27  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  6  0  0  0
 15 33  1  1  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07666

> <SMILES>
[H][C@]1(N)CN(C[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=CC(=NC=N1)C1=CC(=CC=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1

> <INCHI_KEY>
InChIKey=OAWGQHXWGXOUKV-BEFAXECRSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
43.035249381743405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
448.118081177

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H19F3N4O2S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.8180724726666657

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MASS>
448.461

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.688145374506405

> <JCHEM_PKA_STRONGEST_BASIC>
9.444477918038631

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
111.9092

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07666

> <DRUG_GROUPS>
experimental

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

$$$$


name: DMB
definition_checksum: 0446dc47f74ecf8078d7102afd45a105
format: sdf
definition:
DMB
  Mrv0541 02241213342D          

 20 21  0  0  0  0            999 V2000
    0.2807   -1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -3.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -2.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1482    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8627    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9952    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2807   -0.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337   -0.3776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -2.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -0.7901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4337    2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 16  1  0  0  0  0
  2  3  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07667

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+

> <INCHI_KEY>
InChIKey=ZMDQWZFZPGJFPM-WUKNDPDISA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.633503321168277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
270.100442324

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.759999854333333

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
270.2833

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.148458523776991

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.361715883299455

> <JCHEM_PKA_STRONGEST_BASIC>
0.4237421052610332

> <JCHEM_POLAR_SURFACE_AREA>
82.25

> <JCHEM_REFRACTIVITY>
79.6965

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07667

> <DRUG_GROUPS>
experimental

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

$$$$


name: DMC
definition_checksum: 4b853df0542f3c69be63b76806ccaff0
format: sdf
definition:
DMC
  Mrv0541 02241213342D          

 18 18  0  0  0  0            999 V2000
    2.6147    2.8666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    2.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1858   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432    0.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713    0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9002   -0.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -0.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9576   -1.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.6291    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 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07668

> <SMILES>
CCN(CC)C1=CC(O)=C(\C=C(/C)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19NO3/c1-4-15(5-2)12-7-6-11(13(16)9-12)8-10(3)14(17)18/h6-9,16H,4-5H2,1-3H3,(H,17,18)/b10-8+

> <INCHI_KEY>
InChIKey=JAEWDFYDSACHDN-CSKARUKUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.910536336368978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
249.136493479

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.0084770704919914

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
249.3056

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.471675773531585

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.823769201637193

> <JCHEM_PKA_STRONGEST_BASIC>
4.845366255132685

> <JCHEM_POLAR_SURFACE_AREA>
60.769999999999996

> <JCHEM_REFRACTIVITY>
73.32370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[4-(diethylamino)-2-hydroxyphenyl]-2-methylprop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07668

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-DIETHYLAMINO-2-HYDROXY-PHENYL)-2-METHYL-PROPIONIC ACID

$$$$


name: DMW
definition_checksum: d5dbbe8dc383c701d1037c573531bff0
format: sdf
definition:
DMW
  Mrv0541 02241213342D          

 14 15  0  0  0  0            999 V2000
   -0.8335   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190   -1.6503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1190    1.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5480    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 14  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07669

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3

> <INCHI_KEY>
InChIKey=LGFDNUSAWCHVJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.676175793611378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
186.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H10O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2854189293333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MASS>
186.2066

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.207458761724869

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
54.89740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethylnaphthalene-1,4-dione

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-DIMETHYL-1,4-NAPHTHOQUINONE

$$$$


name: DMZ
definition_checksum: 4e42c8ef44b69c25fdbd7fe21150f0d9
format: sdf
definition:
DMZ
  Mrv0541 02241213342D          

 23 25  0  0  0  0            999 V2000
    1.9064    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6208    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9064    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919    1.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3353    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4774    0.3688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2371   -0.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4304   -1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1754   -2.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -2.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9045   -1.3536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6891   -1.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0868   -1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6453   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -0.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 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
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07670

> <SMILES>
CN(C1=CC=NN1C1=CC=CC=C1)S(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3O2S/c1-14-8-10-16(11-9-14)23(21,22)19(2)17-12-13-18-20(17)15-6-4-3-5-7-15/h3-13H,1-2H3

> <INCHI_KEY>
InChIKey=KRHPBWNETCEFGS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.1635899928655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
327.104147493

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,4-dimethyl-N-(1-phenyl-1H-pyrazol-5-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.3731180700000007

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MASS>
327.401

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.064410218222524

> <JCHEM_POLAR_SURFACE_AREA>
55.2

> <JCHEM_REFRACTIVITY>
90.44310000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,4-dimethyl-N-(2-phenylpyrazol-3-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07670

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-METHYL-N-METHYL-N-(2-PHENYL-2H-PYRAZOL-3-YL)BENZENESULFONAMIDE

$$$$


name: DNT
definition_checksum: ebf83eca1ecaddf0e149f977c5e45fe2
format: sdf
definition:
DNT
  Mrv0541 02241213342D          

 21 21  0  0  0  0            999 V2000
   -2.4785   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0495   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3351   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -0.4932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0939   -1.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8083    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939    1.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2373   -0.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228   -0.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9518   -0.4932    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6662   -0.0807    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.9518   -1.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5228    1.9818    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2373    2.3943    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8083    2.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5882   -0.7852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  6 21  1  6  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  CHG  4  15   1  16  -1  18   1  19  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07671

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18N2O5/c1-3-4-5-6-9(2)11-7-10(14(17)18)8-12(13(11)16)15(19)20/h7-9,16H,3-6H2,1-2H3/t9-/m0/s1

> <INCHI_KEY>
InChIKey=RROCMCBQTUYDSD-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
28.279009628953805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
282.121571696

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H18N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-heptan-2-yl]-4,6-dinitrophenol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.572932683666668

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MASS>
282.2924

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.573652639106145

> <JCHEM_PKA_STRONGEST_BASIC>
-7.547158751139279

> <JCHEM_POLAR_SURFACE_AREA>
111.87

> <JCHEM_REFRACTIVITY>
75.28309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-heptan-2-yl]-4,6-dinitrophenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07671

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[1-METHYLHEXYL]-4,6-DINITROPHENOL

$$$$


name: DP4
definition_checksum: f855eaaac077e2482fe7ae7d074f68d5
format: sdf
definition:
DP4
  Mrv0541 02241213342D          

 18 19  0  0  0  0            999 V2000
    0.1152    2.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    1.3370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    2.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7098    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152    0.5120    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -0.3130    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8297   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8297   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -1.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993   -0.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1152   -1.9630    0.0000 N   0  3  1  0  0  0  0  0  0  0  0  0
    0.5025   -2.6914    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.2721   -2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6209   -0.0211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  1  0  0  0
M  CHG  2  15   1  16  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07672

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+

> <INCHI_KEY>
InChIKey=HDJXTRKZEHHECC-GASCZTMLSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
27.928917083732173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
249.154890896

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23NOSi

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
2.7855000000000003

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MASS>
249.424

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.6856885081764514

> <JCHEM_POLAR_SURFACE_AREA>
26.880000000000003

> <JCHEM_REFRACTIVITY>
69.71600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07672

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE

$$$$


name: DPH
definition_checksum: 77d831d9234c691ac299e39ea18107fa
format: sdf
definition:
DPH
  Mrv0541 02241213342D          

 13 13  0  0  0  0            999 V2000
    0.0156    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7301    0.8279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7301    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0156   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989   -1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -0.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4133   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    1.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4445    2.0654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1590    0.8279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2244    0.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07673

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=MCIIDRLDHRQKPH-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
17.78134064583229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
164.083729628

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H12O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-methyl-3-phenylpropanoic acid

> <ALOGPS_LOGP>
2.28

> <JCHEM_LOGP>
2.5985490486666665

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MASS>
164.2011

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.758396487484836

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
46.5411

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-methyl-3-phenylpropanoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07673

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DEAMINO-METHYL-PHENYLALANINE

$$$$


name: DPJ
definition_checksum: 7477da6c987fbdefa1709ea8de0af279
format: sdf
definition:
DPJ
  Mrv0541 02241213342D          

  9  8  0  0  0  0            999 V2000
   -0.4047    0.9141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0078    0.1996    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4203   -0.5149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -0.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4213    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -0.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    0.6121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4368    0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1514    0.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07674

> <SMILES>
CCOP(O)(=S)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C4H11O3PS/c1-3-6-8(5,9)7-4-2/h3-4H2,1-2H3,(H,5,9)

> <INCHI_KEY>
InChIKey=PKUWKAXTAVNIJR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.879680678886178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
170.01665142

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C4H11O3PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethoxy(sulfanylidene)phosphinous acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.3393031163333333

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MASS>
170.167

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.862167083302326

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
41.104600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethoxy(sulfanylidene)phosphinous acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07674

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O,O-DIETHYL HYDROGEN THIOPHOSPHATE

$$$$


name: DRF
definition_checksum: 5ef6315d187e0d800670b21d93599888
format: sdf
definition:
DRF
  Mrv0541 02241213342D          

 32 35  0  0  0  0            999 V2000
    1.6621   -0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -2.0990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0911   -2.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200   -2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6621   -2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -2.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.8615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -0.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    0.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    1.2010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9102    2.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6247    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3392    2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    2.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332    2.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332    1.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4813    1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2332   -0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9477   -1.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8823   -1.8071    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  1  0  0  0
  4  8  1  0  0  0  0
  4 32  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 31  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 30  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07675

> <SMILES>
[H][C@@](CC1=CC=C(OCCN2C3=C(OC4=C2C=CC=C4)C=CC=C3)C=C1)(OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)/t24-/m0/s1

> <INCHI_KEY>
InChIKey=WMUIIGVAWPWQAW-DEOSSOPVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.675114463003894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
419.173272915

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H25NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-ethoxy-3-{4-[2-(10H-phenoxazin-10-yl)ethoxy]phenyl}propanoic acid

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
5.019124122999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
419.4697

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7296713962169523

> <JCHEM_PKA_STRONGEST_BASIC>
-4.122754846332394

> <JCHEM_POLAR_SURFACE_AREA>
68.23

> <JCHEM_REFRACTIVITY>
117.07650000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-ethoxy-3-{4-[2-(phenoxazin-10-yl)ethoxy]phenyl}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07675

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-ETHOXY-3-{4-[2-(10H-PHENOXAZIN-10-YL)ETHOXY]PHENYL}PROPANOIC ACID

$$$$


name: DRK
definition_checksum: 0ab999a0e777de07177eaed8327da2a0
format: sdf
definition:
DRK
  Mrv0541 02241213352D          

 28 31  0  0  0  0            999 V2000
   -3.0958    0.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2950    1.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    2.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    2.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2506    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0756    1.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6276    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4561   -0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0081   -0.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5956   -1.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -2.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -2.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4915   -2.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7886   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265   -0.4337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410   -0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1555   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8699   -0.0212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8699    0.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5844   -0.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2989   -0.0212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    0.2708    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  4  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 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
 18 19  1  0  0  0  0
 19 11  2  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 28  1  1  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07676

> <SMILES>
[H][C@@](O)(CO)CCONC1=C(NC2=CC=CC=C12)C1=C2C=CC=CC2=NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N3O4/c24-11-12(25)9-10-27-23-18-14-6-2-4-8-16(14)21-19(18)17-13-5-1-3-7-15(13)22-20(17)26/h1-8,12,21,23-25H,9-11H2/t12-/m0/s1

> <INCHI_KEY>
InChIKey=CKLAPOFDFZKCPB-LBPRGKRZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.87733157828172

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
365.137556111

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19N3O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-{[(3S)-3,4-dihydroxybutoxy]amino}-1H-indol-2-yl)-2H-indol-2-one

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
1.086658662

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
365.3826

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.174100307104979

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.17887769536894

> <JCHEM_PKA_STRONGEST_BASIC>
0.09700616219652869

> <JCHEM_POLAR_SURFACE_AREA>
106.94000000000001

> <JCHEM_REFRACTIVITY>
104.93589999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{[(3S)-3,4-dihydroxybutoxy]amino}-1H-indol-2-yl)indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07676

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-({[(3S)-3,4-dihydroxybutyl]oxy}amino)-1H,2'H-2,3'-biindol-2'-one

$$$$


name: DRL
definition_checksum: e7750f7ca40a8a59ac0dd1cf071bd1e3
format: sdf
definition:
DRL
  Mrv0541 02241213352D          

 12 13  0  0  0  0            999 V2000
   -1.7198    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    0.8961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    0.8961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526    0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -0.3414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236   -0.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0053   -0.3414    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 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07677

> <SMILES>
CC1=NC2=C(CSCC2)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)

> <INCHI_KEY>
InChIKey=HRYKZAKEAVZGJD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.756392230687364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
182.051383642

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10N2OS

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.1260044276666663

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MASS>
182.243

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.50984976373453

> <JCHEM_PKA_STRONGEST_BASIC>
1.0696410054818437

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
50.1772

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07677

> <DRUG_GROUPS>
experimental

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

$$$$


name: DRQ
definition_checksum: e9d21122ae25c50290fef75dc289c37b
format: sdf
definition:
DRQ
  Mrv0541 02241213352D          

 28 31  0  0  0  0            999 V2000
   -4.5265    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1826    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3704    0.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8386    0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    0.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -0.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3174   -0.0096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5977    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4099    0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    0.2808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3015    1.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7662    0.2540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2726    0.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6614   -0.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8493   -0.6404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5690   -1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -1.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7750   -0.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -1.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189   -0.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9310   -0.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0590    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215   -1.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2257   -1.0868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 25  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 26  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 18 28  1  6  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
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07678

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O2/c1-3-4-5-15-12-18-14(13-20(15)23)6-7-17-16(18)10-11-22(2)19(17)8-9-21(22)24/h4-5,12-13,16-17,19,21,23-24H,3,6-11H2,1-2H3/b5-4+/t16-,17+,19+,21+,22+/m1/s1

> <INCHI_KEY>
InChIKey=ANAMDWGJXBYJEB-SHKDNAECSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91946539560712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.224580204

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.313407056000001

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
326.4724

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37769223665474

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.668759133826596

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883997415699379

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
99.86549999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11S,14S,15S)-4-[(1E)-but-1-en-1-yl]-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2(7),3,5-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07678

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9ALPHA,13BETA,17BETA)-2-[(1Z)-BUT-1-EN-1-YL]ESTRA-1,3,5(10)-TRIENE-3,17-DIOL

$$$$


name: DRS
definition_checksum: 1601d5622883f92af7aac052ba2dfa1b
format: sdf
definition:
DRS
  Mrv0541 02241213352D          

 28 29  0  0  0  0            999 V2000
    2.6624   -0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9120   -1.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976   -1.8131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762   -0.5135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6492   -1.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -1.7571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -1.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661   -1.2421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1763   -2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9574   -2.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6053   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1208   -0.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707    0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    1.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    1.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    1.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4243    2.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326    2.6671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0984    2.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8624    2.4322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269    1.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    1.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050    1.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6518    0.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2884   -1.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6343   -1.7081    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
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  6  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  6  0  0  0
  8 12  1  0  0  0  0
  8 28  1  1  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07679

> <SMILES>
[H][C@]1(CC2=CC=C(OCCCCC(=O)N[C@@]([H])(C(C)C)C(=O)N1)C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O5/c1-12(2)17-18(23)20-15(19(24)25)11-13-6-8-14(9-7-13)26-10-4-3-5-16(22)21-17/h6-9,12,15,17H,3-5,10-11H2,1-2H3,(H,20,23)(H,21,22)(H,24,25)/t15-,17-/m0/s1

> <INCHI_KEY>
InChIKey=RRAAROKJUVKWAF-RDJZCZTQSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.192321044930694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.184171952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9S,12S)-7,10-dioxo-9-(propan-2-yl)-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.761338243333332

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MASS>
362.4201

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.349856206094623

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.786468536017353

> <JCHEM_PKA_STRONGEST_BASIC>
-0.1373436456036733

> <JCHEM_POLAR_SURFACE_AREA>
104.73000000000002

> <JCHEM_REFRACTIVITY>
94.81259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S,12S)-9-isopropyl-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07679

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9S,12S)-9-(1-methylethyl)-7,10-dioxo-2-oxa-8,11-diazabicyclo[12.2.2]octadeca-1(16),14,17-triene-12-carboxylic acid

$$$$


name: DRX
definition_checksum: 1b8b2bfb706244665f4d787d097f30fb
format: sdf
definition:
DRX
  Mrv0541 02241213352D          

 29 32  0  0  0  0            999 V2000
    0.9001   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -0.2326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -2.7864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -3.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -3.4764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7008   -4.3014    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -5.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -2.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -3.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -2.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  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
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  6  0  0  0
 11 29  1  6  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  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
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07680

> <SMILES>
[H][C@@](C(=O)NC1=CC=C2C=CC=CC2=C1)(C1=CSC2=C1C=C(Cl)C=C2)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1

> <INCHI_KEY>
InChIKey=HUJXISJLAPAFBO-IBGZPJMESA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15177386985845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
431.014792882

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15ClNO4PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methyl]phosphonic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.2114252316666665

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MASS>
431.829

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.053734294383746

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5246148390275867

> <JCHEM_PKA_STRONGEST_BASIC>
-8.365340926199718

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
110.86430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID

$$$$


name: DSC
definition_checksum: 32951f58632fe7619ea0e46afa776b74
format: sdf
definition:
DSC
  Mrv0541 02241213352D          

 16 15  0  0  0  0            999 V2000
   -3.1696    0.2365    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8841    0.6490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5822   -0.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571    0.9511    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4551   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7405    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8320   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9756    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6901   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4047    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07681

> <SMILES>
CCCCCCCCCCCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O3S/c1-2-3-4-5-6-7-8-9-10-11-12-16(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1

> <INCHI_KEY>
InChIKey=LDMOEFOXLIZJOW-UHFFFAOYSA-M

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.939212425454848

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
249.152440356

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_FORMULA>
C12H25O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dodecane-1-sulfonate

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
4.072263983333333

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MASS>
249.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5855427919457954

> <JCHEM_POLAR_SURFACE_AREA>
57.2

> <JCHEM_REFRACTIVITY>
66.2152

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DODECANESULFONATE ION

$$$$


name: DSV
definition_checksum: cdf73d188d6a37e9b7e7bcd53bbd8e0a
format: sdf
definition:
DSV
  Mrv0541 02241213352D          

 25 27  0  0  0  0            999 V2000
   -0.3129    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    1.7916    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6791    2.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1413    2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0147    3.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    3.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2907    3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    3.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -0.8229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1379   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -1.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -2.0604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4016   -2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -1.6479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161   -0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -2.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1041   -2.3524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 14  1  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  3  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  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 13  1  0  0  0  0
 13  9  2  0  0  0  0
 14 16  2  0  0  0  0
 15 14  2  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 18 25  1  1  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07683

> <SMILES>
[H][C@](NS(=O)(=O)C1=CC2=C(C=C1)C1=CC=CC=C1S2)(C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H17NO4S2/c1-10(2)16(17(19)20)18-24(21,22)11-7-8-13-12-5-3-4-6-14(12)23-15(13)9-11/h3-10,16,18H,1-2H3,(H,19,20)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=RZWYSEXQXOXWKA-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.95101879091348

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
363.059899417

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H17NO4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-methyl-2-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-5-sulfonamido}butanoic acid

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.7088030629999995

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
363.451

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.04074635322975

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9667927766685946

> <JCHEM_PKA_STRONGEST_BASIC>
-9.226640698853078

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
92.26110000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-methyl-2-{8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-5-sulfonamido}butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07683

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(dibenzo[b,d]thiophen-3-ylsulfonyl)-L-valine

$$$$


name: DSY
definition_checksum: e4bd7bcb30df40c40be67a57189a2f4d
format: sdf
definition:
DSY
  Mrv0541 02241213352D          

 17 18  0  0  0  0            999 V2000
   -0.5608   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    0.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682   -1.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -0.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8682    1.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5826    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    1.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897   -1.2849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7042   -1.6974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4022   -0.5704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5772   -1.9993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07684

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

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

> <INCHI_KEY>
InChIKey=VENHBDIMAAXWKI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.658246945499563

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
251.061613977

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(dimethylamino)naphthalene-2-sulfonic acid

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
1.2069373228181637

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MASS>
251.302

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.0403948049937535

> <JCHEM_PKA_STRONGEST_BASIC>
4.849693112656879

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
67.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(dimethylamino)naphthalene-2-sulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07684

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID

$$$$


name: DT1
definition_checksum: cf69bc6bf6ca1ee3d9a766f047f7d3ec
format: sdf
definition:
DT1
  Mrv0541 02241213352D          

 28 31  0  0  0  0            999 V2000
   -4.6049   -3.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8904   -3.2740    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4779   -3.9884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3029   -2.5595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1759   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -3.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4615   -1.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -2.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -1.6240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325   -0.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470   -0.3865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7470    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0325    0.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316    0.6935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0165    0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5316   -0.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181   -0.3865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    0.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    1.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3964    0.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1109    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    2.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398    2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8254    1.6760    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  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  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  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  1  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 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07685

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CC(OCC3CCCCC3)=NC3=NC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N6O3S/c19-28(25,26)15-8-6-14(7-9-15)22-16-10-17(23-18-20-12-21-24(16)18)27-11-13-4-2-1-3-5-13/h6-10,12-13,22H,1-5,11H2,(H2,19,25,26)

> <INCHI_KEY>
InChIKey=NMAZGYDYIYLSLJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
41.37152838045681

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.14740929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H22N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.8988696786666663

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MASS>
402.471

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.32282126767751

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.758080362697035

> <JCHEM_PKA_STRONGEST_BASIC>
-0.21494347101117206

> <JCHEM_POLAR_SURFACE_AREA>
124.5

> <JCHEM_REFRACTIVITY>
116.024

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[5-(cyclohexylmethoxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[5-(CYCLOHEXYLMETHOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

$$$$


name: DT2
definition_checksum: b93be64335861cadfdd788b3191746bf
format: sdf
definition:
DT2
  Mrv0541 02241213352D          

 27 30  0  0  0  0            999 V2000
   -4.5470   -2.8228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -2.4103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4201   -3.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451   -1.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4036   -2.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747   -0.7603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    0.4772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    0.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9587    0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6892    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738    1.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9747    1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4543    1.7147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    1.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    1.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977    0.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8832    0.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1687    0.4772    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  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07686

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CC(NC3CCCCC3)=NC3=NC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N7O2S/c18-27(25,26)14-8-6-13(7-9-14)22-16-10-15(21-12-4-2-1-3-5-12)23-17-19-11-20-24(16)17/h6-12,22H,1-5H2,(H2,18,25,26)(H,19,20,21,23)

> <INCHI_KEY>
InChIKey=VPOGRVWIIVMWRI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
40.58025833387987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
387.147743641

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21N7O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.214306335

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MASS>
387.459

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.568724745096063

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.758924901916828

> <JCHEM_PKA_STRONGEST_BASIC>
1.5206927248918254

> <JCHEM_POLAR_SURFACE_AREA>
127.3

> <JCHEM_REFRACTIVITY>
115.0238

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[5-(cyclohexylamino)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07686

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

$$$$


name: DT4
definition_checksum: 4e964a1650cdee49b174deeabfa45bfb
format: sdf
definition:
DT4
  Mrv0541 02241213352D          

 30 33  0  0  0  0            999 V2000
   -3.3565   -2.6510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6420   -2.2385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -2.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9275   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -1.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -1.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159   -0.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    0.6490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.3940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    1.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    1.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    1.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9304    0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6448    1.8865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    1.4740    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0738    1.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    1.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7882    0.6490    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5027    0.2365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0738    0.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    0.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3593    2.0579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939    0.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
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  8  9  1  0  0  0  0
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 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 30  1  1  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07687

> <SMILES>
[H][C@]1(N)CC[C@@]([H])(CC1)NC1=NC2=NC=NN2C(NC2=CC=C(C=C2)S(N)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N8O2S/c18-11-1-3-12(4-2-11)22-15-9-16(25-17(24-15)20-10-21-25)23-13-5-7-14(8-6-13)28(19,26)27/h5-12,23H,1-4,18H2,(H2,19,26,27)(H,20,21,22,24)/t11-,12-

> <INCHI_KEY>
InChIKey=LVRKQJAEQWVSCM-HAQNSBGRSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
42.13286849168611

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
402.158642678

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22N8O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(5-{[(1r,4r)-4-aminocyclohexyl]amino}-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzene-1-sulfonamide

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
0.27638967970216666

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MASS>
402.474

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.56498169744069

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.932850709700865

> <JCHEM_PKA_STRONGEST_BASIC>
10.277440281782857

> <JCHEM_POLAR_SURFACE_AREA>
153.32

> <JCHEM_REFRACTIVITY>
118.35079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(5-{[(1r,4r)-4-aminocyclohexyl]amino}-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)amino]benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07687

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({5-[(4-AMINOCYCLOHEXYL)AMINO][1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL}AMINO)BENZENESULFONAMIDE

$$$$


name: DT5
definition_checksum: 0d4f14f3bd7a55930c9b45634602f0e4
format: sdf
definition:
DT5
  Mrv0541 02241213352D          

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   -3.7329   -2.2578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204   -2.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1454   -1.5433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3040   -0.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751   -0.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    0.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8751    1.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    1.7097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8591    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    0.3748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539    1.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    1.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973    0.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9828    0.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    0.6297    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  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  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  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  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  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07688

> <SMILES>
NS(=O)(=O)C1=CC=C(NC2=CC(OC3CCCCC3)=NC3=NC=NN23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N6O3S/c18-27(24,25)14-8-6-12(7-9-14)21-15-10-16(22-17-19-11-20-23(15)17)26-13-4-2-1-3-5-13/h6-11,13,21H,1-5H2,(H2,18,24,25)

> <INCHI_KEY>
InChIKey=RPJIMTALCNCQLV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.19368843538484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
388.131759226

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H20N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
2.5838569419999997

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MASS>
388.444

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.319261691218237

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.758078707044154

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22148150668596356

> <JCHEM_POLAR_SURFACE_AREA>
124.5

> <JCHEM_REFRACTIVITY>
111.29319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[5-(cyclohexyloxy)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino}benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[5-(CYCLOHEXYLOXY)[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-YL]AMINO}BENZENESULFONAMIDE

$$$$


name: DVP
definition_checksum: ea1e308f394fedabbf60b0c6cc5becff
format: sdf
definition:
DVP
  Mrv0541 02241213352D          

 32 35  0  0  0  0            999 V2000
   -5.9113   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1968   -0.5604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4823    0.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7678   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0534   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -1.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6244   -2.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9100   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -0.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1955   -1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5190   -0.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5203    2.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8058    1.0896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913    0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0913   -0.1479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3769    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6624    0.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  2  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 31  2  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
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07689

> <SMILES>
COC(=O)C1CCN(CC1)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)N=C3N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)

> <INCHI_KEY>
InChIKey=NYNAFINLHQEHKU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
46.0398757124117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
436.197136674

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24N8O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]piperidine-4-carboxylate

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
0.11168447000000004

> <ALOGPS_LOGS>
-3.41

> <JCHEM_MASS>
436.4671

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.076586430507255

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.865534337103998

> <JCHEM_PKA_STRONGEST_BASIC>
3.05980202860798

> <JCHEM_POLAR_SURFACE_AREA>
162.24

> <JCHEM_REFRACTIVITY>
121.6548

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-[(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}phenyl)carbonyl]piperidine-4-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07689

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
METHYL 1-(4-{[(2,4-DIAMINOPTERIDIN-6-YL)METHYL]AMINO}BENZOYL)PIPERIDINE-4-CARBOXYLATE

$$$$


name: DXC
definition_checksum: 24f8ad2c2cc3a975b5dfd091b86d90fe
format: sdf
definition:
DXC
  Mrv0541 02241213352D          

 36 39  0  0  0  0            999 V2000
    3.3927    0.7187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8608    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0487    1.2042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7684    0.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3002   -0.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1124   -0.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245    0.9138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9563    0.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3876    0.7685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6679   -0.0074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1361   -0.6381    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6760   -0.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925    0.0194    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4881   -0.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9988   -0.6319    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4164   -1.4140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2048    0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278   -0.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8161   -0.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3224   -1.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6460   -1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4506   -0.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6880   -1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911    1.2679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2471    1.7534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    1.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1573   -0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2477    1.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -0.7409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444   -0.5092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.0910    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
  1 21  1  6  0  0  0
  1 29  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  1  0  0  0
 10 14  1  0  0  0  0
 10 32  1  6  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  6  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 22  1  1  0  0  0
 13 14  1  0  0  0  0
 13 20  1  6  0  0  0
 13 34  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  1  0  0  0
 17 35  1  6  0  0  0
 19 23  1  0  0  0  0
 19 28  1  1  0  0  0
 19 36  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07690

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1

> <INCHI_KEY>
InChIKey=KXGVEGMKQFWNSR-LLQZFEROSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.28279094044494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
392.292659768

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H40O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7R,10R,11S,14R,15R,16S)-5,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.7912592536666683

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
392.572

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.296396318179

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.651656794864149

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3511899140388809

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
109.19679999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxycholic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07690

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3ALPHA,5BETA,12ALPHA)-3,12-DIHYDROXYCHOLAN-24-OIC ACID

$$$$


name: DY6
definition_checksum: 6724f86ba869ee50552d01a85188d83d
format: sdf
definition:
DY6
  Mrv0541 02241213352D          

 31 34  0  0  0  0            999 V2000
    1.3511   -0.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6366   -0.6317    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2241    0.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491   -1.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0655    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7923   -2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -0.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213   -0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    0.1933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357   -1.0442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9357    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    0.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    1.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    1.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2213    2.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068    1.4308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  1  1  0  0  0  0
  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  5 11  1  0  0  0  0
  7  2  2  0  0  0  0
  8  3  1  0  0  0  0
  8 12  1  0  0  0  0
 10  5  2  0  0  0  0
 12  9  1  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 14 19  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 17 20  2  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  1  0  0  0  0
 22 18  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  2  0  0  0  0
 24 27  1  0  0  0  0
 25 23  1  0  0  0  0
 26 24  1  0  0  0  0
 27 30  1  0  0  0  0
 28 25  2  0  0  0  0
 29 26  2  0  0  0  0
 29 28  1  0  0  0  0
 31 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07691

> <SMILES>
OC(=O)C1=C(NC(=O)C2=CC=CC(=C2)S(=O)(=O)N2CCC3=CC=CC=C3C2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O5S/c26-22(24-21-11-4-3-10-20(21)23(27)28)17-8-5-9-19(14-17)31(29,30)25-13-12-16-6-1-2-7-18(16)15-25/h1-11,14H,12-13,15H2,(H,24,26)(H,27,28)

> <INCHI_KEY>
InChIKey=GYILVHHTCYNIOS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60273464350735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
436.10929245

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N2O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(1,2,3,4-tetrahydroisoquinoline-2-sulfonyl)benzene]amido}benzoic acid

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
4.190458054333334

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
436.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.46038693097984

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.551387127468188

> <JCHEM_PKA_STRONGEST_BASIC>
-4.099483348084269

> <JCHEM_POLAR_SURFACE_AREA>
103.78

> <JCHEM_REFRACTIVITY>
118.7212

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[3-(3,4-dihydro-1H-isoquinoline-2-sulfonyl)benzamido]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07691

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid

$$$$


name: DYY
definition_checksum: 00bad483acdef8be552c014591e28ed1
format: sdf
definition:
DYY
  Mrv0541 02241213352D          

 30 33  0  0  0  0            999 V2000
    1.9214    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    0.4561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0648    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3503    2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6358    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    1.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    0.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4924    0.4561    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9049   -0.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0799    1.1706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    0.0436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365    0.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510    0.0436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6510   -0.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -1.1939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7780   -0.4794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9530   -1.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -1.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -0.3689    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -1.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5089   -2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944   -2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799   -2.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3655   -2.8439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  1  2  0  0  0  0
  2  7  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  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
 10  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 12 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 20  2  0  0  0  0
 23 29  1  0  0  0  0
 24 23  2  0  0  0  0
 24 26  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 28  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07692

> <SMILES>
FC1=CC=CC(F)=C1S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18F2N2O6S2/c19-14-2-1-3-15(20)18(14)30(25,26)22-8-6-21(7-9-22)29(23,24)13-4-5-16-17(12-13)28-11-10-27-16/h1-5,12H,6-11H2

> <INCHI_KEY>
InChIKey=SHWNKRPMUBFWKE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.490401770019766

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
460.057434108

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18F2N2O6S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2,6-difluorobenzene)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.5087439453333324

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
460.472

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.63948134047371

> <JCHEM_POLAR_SURFACE_AREA>
93.22

> <JCHEM_REFRACTIVITY>
103.4708

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,6-difluorobenzenesulfonyl)-4-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)piperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07692

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2,6-difluorophenyl)sulfonyl]-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine

$$$$


name: DZ1
definition_checksum: 3c9449dedb64d38ab5928dc0bc9054cd
format: sdf
definition:
DZ1
  Mrv0541 02241213352D          

 20 21  0  0  0  0            999 V2000
    2.8352    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5497   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063    0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6918   -0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371   -0.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661   -0.3578    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1661    1.2922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7371    2.1172    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227    0.8797    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  8  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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 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 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07693

> <SMILES>
CC1=CC=CC(C)=C1C(=O)NC1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Br2NO2/c1-8-4-3-5-9(2)13(8)15(20)18-10-6-11(16)14(19)12(17)7-10/h3-7,19H,1-2H3,(H,18,20)

> <INCHI_KEY>
InChIKey=IFECSMFQARKPSU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.235120388397746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
396.931303959

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13Br2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.325913329333333

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MASS>
399.077

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.094879198438335

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.718592251105456

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2395171330014736

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
88.9004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07693

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3,5-dibromo-4-hydroxyphenyl)-2,6-dimethylbenzamide

$$$$


name: DZ2
definition_checksum: ed76559b1d605a5370b5efc44c346305
format: sdf
definition:
DZ2
  Mrv0541 02241213352D          

 20 21  0  0  0  0            999 V2000
    2.2790    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    0.2408    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079   -1.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -1.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2790   -2.2342    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500    0.2408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355   -0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934   -0.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    0.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7223   -0.1717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0079    1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    1.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    1.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1355    1.4783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07694

> <SMILES>
OC1=C(Br)C=C(NC(=O)C2=CC(Cl)=CC=C2Cl)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C13H7Br2Cl2NO2/c14-9-4-7(5-10(15)12(9)19)18-13(20)8-3-6(16)1-2-11(8)17/h1-5,19H,(H,18,20)

> <INCHI_KEY>
InChIKey=IFLWCZRMFPKYBN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.60310882509135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
436.822059181

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H7Br2Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

> <ALOGPS_LOGP>
5.96

> <JCHEM_LOGP>
5.507159903333333

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MASS>
439.914

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.255475641462024

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.716592912936565

> <JCHEM_PKA_STRONGEST_BASIC>
-4.253709661620999

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
88.42759999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.62e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07694

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,5-dichloro-N-(3,5-dibromo-4-hydroxyphenyl)benzamide

$$$$


name: DZ3
definition_checksum: e95bd7909d1fdaddc6b6145059629d07
format: sdf
definition:
DZ3
  Mrv0541 02241213352D          

 21 22  0  0  0  0            999 V2000
   -2.5911    1.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911    1.1716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056    0.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201    1.1716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3056   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0201   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1622   -1.3034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4477   -0.0659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -0.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -0.0659    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6957   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102   -1.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812   -2.5409    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2668   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 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>
DB07695

> <SMILES>
CC1=CC(=CC(C)=C1O)C(=O)NC1=CC(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13Br2NO3/c1-7-3-9(4-8(2)13(7)19)15(21)18-10-5-11(16)14(20)12(17)6-10/h3-6,19-20H,1-2H3,(H,18,21)

> <INCHI_KEY>
InChIKey=HHFKUQZPNITQLU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89002012356631

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
412.926218581

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H13Br2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
5.0223480076666664

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MASS>
415.077

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.340271563328214

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.718208735104393

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1961785012794226

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
90.88130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07695

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3,5-dibromo-4-hydroxyphenyl)-4-hydroxy-3,5-dimethylbenzamide

$$$$


name: DZE
definition_checksum: 87411e6dea3722e129f0f459ebc98278
format: sdf
definition:
DZE
  Mrv0541 02241213352D          

 18 17  0  0  0  0            999 V2000
   -2.8768    0.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1624   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5749   -0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7499    0.4916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7334    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190   -0.6354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.2229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6955    0.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0190    1.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100    1.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4100   -0.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389   -0.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5534   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    0.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -0.8068    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  8  1  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  6  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  1  0  0  0
 10 12  2  0  0  0  0
 11 10  1  0  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 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07696

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H19NO5/c1-7(13)8(6-9(14)16-5)12-10(15)17-11(2,3)4/h8H,6H2,1-5H3,(H,12,15)/t8-/m0/s1

> <INCHI_KEY>
InChIKey=QKEQESWFLCEUCV-QMMMGPOBSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.877824392075397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
245.126322723

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H19NO5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-oxopentanoate

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
0.7470937406666662

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MASS>
245.2723

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.26657647322764

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.48011751577425

> <JCHEM_PKA_STRONGEST_BASIC>
-6.951113849789087

> <JCHEM_POLAR_SURFACE_AREA>
81.69999999999999

> <JCHEM_REFRACTIVITY>
59.72590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07696

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
methyl (3S)-3-[(tert-butoxycarbonyl)amino]-4-oxopentanoate

$$$$


name: DZG
definition_checksum: 6b6a98a555658f7b8d5e3f68003591f7
format: sdf
definition:
DZG
  Mrv0541 02241213352D          

 30 33  0  0  0  0            999 V2000
   -4.6664    2.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6664    2.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9519    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    2.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    1.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    0.4925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960    1.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2210   -0.2220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940    0.0800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795    0.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    0.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0940   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3795   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.7450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494   -1.1575    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6369   -1.8720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -1.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6218   -2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -2.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928   -2.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783   -2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -2.3950    0.0000 C   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
  3  6  1  0  0  0  0
  4  3  2  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
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10  9  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 20 18  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 23  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 21  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07697

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)S(=O)(=O)C1=CC=C2OCCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3

> <INCHI_KEY>
InChIKey=HMGDKYUJSFVHIY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
45.29836115244338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
454.086842448

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22N2O7S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-[(4-methoxybenzene)sulfonyl]piperazine

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
1.0656688069999989

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MASS>
454.517

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.430912971319307

> <JCHEM_POLAR_SURFACE_AREA>
102.45000000000002

> <JCHEM_REFRACTIVITY>
109.5012

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3-dihydro-1,4-benzodioxine-6-sulfonyl)-4-(4-methoxybenzenesulfonyl)piperazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07697

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(4-methoxyphenyl)sulfonyl]piperazine

$$$$


name: DZO
definition_checksum: a8a370fed99c6962ff727997d7a4ca12
format: sdf
definition:
DZO
  Mrv0541 02241213352D          

 24 27  0  0  0  0            999 V2000
   -1.6815   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -0.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894   -0.0672    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8749   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1604   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4460   -0.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315   -0.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -1.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025   -0.0672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119   -1.3047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.5596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    0.5599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    2.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134    1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3204    1.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 17  2  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3 18  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  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
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07698

> <SMILES>
NC1=CC=CC(=C1)C1=C2N=C(NC3=CC=CC(Cl)=C3)C=CN2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14ClN5/c19-13-4-2-6-15(10-13)22-17-7-8-24-18(23-17)16(11-21-24)12-3-1-5-14(20)9-12/h1-11H,20H2,(H,22,23)

> <INCHI_KEY>
InChIKey=JDNMRPIWJIDDAY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.523793222787724

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
335.09377318

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14ClN5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.109700010666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MASS>
335.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.723967321384773

> <JCHEM_PKA_STRONGEST_BASIC>
3.700895750137633

> <JCHEM_POLAR_SURFACE_AREA>
68.24

> <JCHEM_REFRACTIVITY>
107.21470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07698

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(3-aminophenyl)-N-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-amine

$$$$


name: E04
definition_checksum: 8ffab56a5d265d54289ed0db3769e6b5
format: sdf
definition:
E04
  Mrv0541 02241213352D          

 32 36  0  0  0  0            999 V2000
    3.8730    0.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114    0.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0053   -0.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1854   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5882   -0.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943    0.3791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4559    0.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    0.1433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2209   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.8223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9362    1.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    0.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7409    0.0107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2723   -0.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5500   -0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632   -0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9170   -0.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2079   -0.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3840   -0.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4988    0.4246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0318    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781    1.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    1.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1556    1.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1368    1.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913   -0.5168    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  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 31  1  6  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  1  0  0  0
 17 18  1  0  0  0  0
 19 20  2  0  0  0  0
 19 27  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 26  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07700

> <SMILES>
[H][C@@]12CC[C@@]3(CCC(C)(C)C(=O)O3)[C@@]1(C)CC[C@]1([H])C3=CC=C(C=C3CC[C@@]21[H])C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1

> <INCHI_KEY>
InChIKey=YVAJWBACBRSVPR-NDUHRLLKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
46.384251455672604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
395.246043927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H33NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2R,10'R,11'S,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-2',4',6'-triene-5'-carboxamide

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.035173277666669

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MASS>
395.5344

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.769932522698046

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8827461506663442

> <JCHEM_POLAR_SURFACE_AREA>
69.39

> <JCHEM_REFRACTIVITY>
112.61509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2R,10'R,11'S,15'S)-5,5,15'-trimethyl-6-oxospiro[oxane-2,14'-tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecane]-2',4',6'-triene-5'-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07700

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CARBOXAMIDO-1,3,5(10)-ESTRATRIEN-17(R)-SPIRO-2'(5',5'-DIMETHYL-6'OXO)TETRAHYDROPYRAN

$$$$


name: E20
definition_checksum: ef152900f26bb4e2d1700c19fdd60142
format: sdf
definition:
E20
  Mrv0541 02241213352D          

 29 32  0  0  0  0            999 V2000
    3.1375    1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1375    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    0.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    1.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    1.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4390    1.1180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9240    0.4505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860    1.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3860   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7985   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -1.0254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235    0.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8610   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -2.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5110   -1.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0985   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2735   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    1.9430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520    0.2930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739    1.6383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  1  0  0  0
  8 29  1  6  0  0  0
 10 11  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
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07701

> <SMILES>
[H][C@@]1(CC2CCN(CC3=CC=CC=C3)CC2)CC2=CC(OC)=C(OC)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3/t20-/m1/s1

> <INCHI_KEY>
InChIKey=ADEBPBSSDYVVLD-HXUWFJFHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.295517225968965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
379.214743799

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H29NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
4.207932993666668

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MASS>
379.492

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.021937144753494

> <JCHEM_PKA_STRONGEST_BASIC>
8.62472894729726

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
112.1147

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
donepezil

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07701

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-BENZYL-4-[(5,6-DIMETHOXY-1-INDANON-2-YL)METHYL]PIPERIDINE

$$$$


name: E3O
definition_checksum: f5a9c1b4048e9d5e7072bb7f2ec42b20
format: sdf
definition:
E3O
  Mrv0541 02241213352D          

 26 29  0  0  0  0            999 V2000
   -2.6519    1.0590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3716    1.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5595    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.3494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6678    2.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2031    1.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3032    1.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0262    0.5301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8021    0.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3080    0.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1201    0.4283    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4004   -0.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    0.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -0.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0883    0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9004    0.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8080    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9959    1.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4641    0.9138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0284    1.5054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7437   -0.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512    1.8512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479    0.0066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4523    0.9294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 24  1  1  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
  8 26  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  6  0  0  0
 12 13  1  0  0  0  0
 12 23  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07702

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3/t13-,14-,15+,16-,17-,18+/m1/s1

> <INCHI_KEY>
InChIKey=PROQIPRRNZUXQM-PNVOZDDCSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.96732333797797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
288.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14S,15S)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,13,14-triol

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.6705977213333343

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MASS>
288.3814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.6240954646046

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.326834303487214

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.2662

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17-epiestriol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07702

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(16ALPHA,17ALPHA)-ESTRA-1,3,5(10)-TRIENE-3,16,17-TRIOL

$$$$


name: E4H
definition_checksum: 2f8708466c9277d500f9c9967a37be74
format: sdf
definition:
E4H
  Mrv0541 02241213362D          

 27 27  0  0  0  0            999 V2000
    0.3291   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416    0.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5666    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -0.0919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8041   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791   -1.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7416   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -1.5208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9084   -2.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084   -0.8063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7334   -0.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1459   -0.0919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959   -0.0919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9084    0.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    0.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    1.3371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9084    2.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291    1.3371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7416    2.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336    0.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2711    0.4138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2039   -2.0265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2004   -1.3120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0798    1.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9130    1.3371    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 20  1  0  0  0  0
  2 22  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 23  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 10 24  1  6  0  0  0
 12 13  1  1  0  0  0
 12 15  1  0  0  0  0
 12 25  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  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 26  1  1  0  0  0
 20 21  1  1  0  0  0
 20 27  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07703

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O4/c1-6-15-10(2)7-8-14(18)11(3)9-12(4)16(19)13(5)17(20)21-15/h7-8,10-13,15-16,19H,6,9H2,1-5H3/b8-7+/t10-,11-,12+,13-,15-,16+/m1/s1

> <INCHI_KEY>
InChIKey=NZUJVBSYQXETNF-PQWITYJESA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.23474970342633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
296.198759384

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H28O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S,5S,7R,9E,11R,12R)-12-ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
3.6043422870000006

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MASS>
296.4018

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.99870761602619

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.453480735965492

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0377933682785656

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
82.80030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-deoxymethynolide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07703

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4S,5S,7R,9E,11R,12R)-12-ETHYL-4-HYDROXY-3,5,7,11-TETRAMETHYLOXACYCLODODEC-9-ENE-2,8-DIONE

$$$$


name: E89
definition_checksum: 4c366ba8f30953b4911fae214a71cc3c
format: sdf
definition:
E89
  Mrv0541 02241213362D          

 25 28  0  0  0  0            999 V2000
   -0.5986    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    3.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    2.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5449    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593    0.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    0.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -0.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -1.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -2.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1159   -3.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -3.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    1.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826    1.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0976    2.4445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130    2.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 25  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  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
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07704

> <SMILES>
COC1=CC=C(CCC2=C3N=CNC3=CC3=C2N=C(N)NC3=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N5O2/c1-25-11-5-2-10(3-6-11)4-7-12-15-13(17(24)23-18(19)22-15)8-14-16(12)21-9-20-14/h2-3,5-6,8-9H,4,7H2,1H3,(H,20,21)(H3,19,22,23,24)

> <INCHI_KEY>
InChIKey=UKRVQKUVWNDGMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.536699058740055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
335.138224813

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17N5O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.162011243666667

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
335.3599

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.707990956409962

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.094618978647718

> <JCHEM_PKA_STRONGEST_BASIC>
4.048189005844579

> <JCHEM_POLAR_SURFACE_AREA>
105.39000000000001

> <JCHEM_REFRACTIVITY>
95.90060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07704

> <DRUG_GROUPS>
experimental

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

$$$$


name: ECN
definition_checksum: ec14fe8f45b0436a11427c336981d3ee
format: sdf
definition:
ECN
  Mrv0541 02241213362D          

 25 27  0  0  0  0            999 V2000
    3.2273   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2273   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -2.2318    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1041   -2.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520   -2.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6563   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3707    0.2432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7740    0.2432    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6916   -3.6363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -2.2318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -1.4068    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7984   -0.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -2.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8846   -3.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128   -1.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418    0.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694   -0.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896   -1.6988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  1 22  1  0  0  0  0
  2 23  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  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
 13 24  2  0  0  0  0
 15 21  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 17 25  1  1  0  0  0
 18 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07705

> <SMILES>
[H][C@](CN1C=CN=C1)(OCC1=CC=C(Cl)C=C1)C1=C(Cl)C=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2/t18-/m1/s1

> <INCHI_KEY>
InChIKey=LEZWWPYKPKIXLL-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
37.590663987324604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
380.024996233

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15Cl3N2O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]-1H-imidazole

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
5.352323684

> <ALOGPS_LOGS>
-5.41

> <JCHEM_MASS>
381.684

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.767291901775012

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
98.2628

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2S)-2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07705

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(2S)-2-[(4-CHLOROBENZYL)OXY]-2-(2,4-DICHLOROPHENYL)ETHYL]-1H-IMIDAZOLE

$$$$


name: ECS
definition_checksum: 39b537d8798e41cec9d85537bf9100c1
format: sdf
definition:
ECS
  Mrv0541 02241213362D          

 25 28  0  0  0  0            999 V2000
    1.1525    0.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -0.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1206    0.2369    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8403   -0.5390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4917   -1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1745   -0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9452    0.2101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4805    0.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403    0.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0600   -0.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5919   -1.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040   -0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9358   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -1.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0282   -0.6843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4964   -0.0535    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4516    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -0.6344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1915    0.9174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1200    0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -1.1060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6971    0.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4046   -1.1307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
  2 14  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 19  1  1  0  0  0
  9 24  1  6  0  0  0
 11 12  1  0  0  0  0
 11 21  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  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 25  1  1  0  0  0
 18 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07706

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1

> <INCHI_KEY>
InChIKey=DILDHNKDVHLEQB-XSSYPUMDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.08654968637794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
288.172544634

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H24O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.4419360066666673

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MASS>
288.3814

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072616959092134

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.670359586392454

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839974157007265

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
81.8856

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxyestradiol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07706

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3,17BETA-TRIHYDROXY-1,3,5(10)-ESTRATRIENE

$$$$


name: EED
definition_checksum: a5f4b00dc8a8d58a9fdbc0856e2ef0b0
format: sdf
definition:
EED
  Mrv0541 02241213362D          

 28 31  0  0  0  0            999 V2000
    0.4026    0.1232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2147    0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7465   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5586   -0.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.7041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3071    1.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4950    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632    1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1510    1.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1293    0.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9414    0.6087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5927    1.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2756    0.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -0.1404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5526   -0.7917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.1672    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5816   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899   -0.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -0.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6541   -1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4662   -1.1382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -1.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9090   -0.1675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5057    1.2004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8015    1.1757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197   -0.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  1  0  0  0  0
  1 24  1  6  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  1  0  0  0
 12 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 27  1  6  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 28  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07707

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-20-10-13(11-23-2)19-15-6-4-14(21)9-12(15)3-5-16(19)17(20)7-8-18(20)22/h4,6,9,13,16-19,21-22H,3,5,7-8,10-11H2,1-2H3/t13-,16+,17+,18+,19-,20+/m1/s1

> <INCHI_KEY>
InChIKey=LEOPSILMAOYZBO-IUTAEKPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.52539486043833

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
316.203844762

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H28O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,10S,11S,14S,15S,17S)-17-(methoxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
3.3169220416666683

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MASS>
316.4345

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37175841123225

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.305024971128725

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8863290104506228

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
91.05620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S,11S,14S,15S,17S)-17-(methoxymethyl)-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-5,14-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07707

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9BETA,11ALPHA,13ALPHA,14BETA,17ALPHA)-11-(METHOXYMETHYL)ESTRA-1(10),2,4-TRIENE-3,17-DIOL

$$$$


name: EES
definition_checksum: 51e17fbf614adc9be275d1a33ceb8433
format: sdf
definition:
EES
  Mrv0541 02241213362D          

 18 20  0  0  0  0            999 V2000
    0.0654   -1.2170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3203   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194   -0.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    0.9025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1646    0.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271    0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4021   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2271   -0.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6396    0.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646    0.2350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  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
 14 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07708

> <SMILES>
OC1=CC=C(C=C1)N1N=C2C=CC(O)=CC2=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C13H9ClN2O2/c14-13-11-7-10(18)5-6-12(11)15-16(13)8-1-3-9(17)4-2-8/h1-7,17-18H

> <INCHI_KEY>
InChIKey=ZNHQDSBJVFFIAK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
25.76759270001216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
260.035255249

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H9ClN2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-2-(4-hydroxyphenyl)-2H-indazol-5-ol

> <ALOGPS_LOGP>
3.60

> <JCHEM_LOGP>
3.146316093333333

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MASS>
260.676

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.663003018440127

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.314814382275282

> <JCHEM_PKA_STRONGEST_BASIC>
0.544619943716595

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
69.2656

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2-(4-hydroxyphenyl)indazol-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07708

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CHLORO-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL

$$$$


name: EG3
definition_checksum: 7fd6adebfdb35c3ef8d2d5fbd31abe66
format: sdf
definition:
EG3
  Mrv0541 02241213362D          

 34 35  0  0  0  0            999 V2000
   -7.1302    1.2252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8446    1.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5427    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7177    1.9397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4157    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7012    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9867    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2723   -1.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5578   -0.0123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8433   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144   -0.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6999   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -0.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1580   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724   -0.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3014   -0.4248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3014   -1.2498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -0.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1593   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4448   -1.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7957   -0.7168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 34  1  1  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>
DB07710

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N4O6S/c23-20(16-17-4-2-1-3-5-17)22(28)26-11-13-32-15-14-31-12-10-25-21(27)18-6-8-19(9-7-18)33(24,29)30/h1-9,20H,10-16,23H2,(H,25,27)(H,26,28)(H2,24,29,30)/t20-/m0/s1

> <INCHI_KEY>
InChIKey=QNZDHHNWUXIYOH-FQEVSTJZSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.856619122319515

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
478.188605402

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30N4O6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.19973005644840097

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MASS>
478.562

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.40765101787477

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.95534693507706

> <JCHEM_PKA_STRONGEST_BASIC>
8.004498577441186

> <JCHEM_POLAR_SURFACE_AREA>
162.84

> <JCHEM_REFRACTIVITY>
124.1442

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-phenyl-N-[2-(2-{2-[(4-sulfamoylphenyl)formamido]ethoxy}ethoxy)ethyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07710

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
PHENYLALANYLAMINODI(ETHYLOXY)ETHYL BENZENESULFONAMIDEAMINOCARBONYLBENZENESULFONAMIDE

$$$$


name: EH9
definition_checksum: 3c7f1563813a75e16549e87bcde87fcd
format: sdf
definition:
EH9
  Mrv0541 02241213362D          

 22 23  0  0  0  0            999 V2000
    1.4385    2.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544    1.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7480    1.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0098    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7571    0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0257    1.6913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7162    2.9423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9351    0.4891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780    1.1788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -0.1345    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4151    0.0214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1448    2.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9552   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7653   -0.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3054   -1.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651   -0.9141    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4752   -1.0700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1250   -1.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2039    0.4173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0473   -0.4727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1  2  2  0  0  0  0
  2  9  1  0  0  0  0
  3  2  1  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  6  1  0  0  0  0
  6  3  2  0  0  0  0
  7  1  1  0  0  0  0
 10  8  1  1  0  0  0
  8  5  1  0  0  0  0
  9  5  2  0  0  0  0
 10 21  1  6  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  1  1  0  0  0
 18 22  1  6  0  0  0
 20 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07711

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCCCCC)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m0/s1

> <INCHI_KEY>
InChIKey=IOSAAWHGJUZBOG-WDEREUQCSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.051552283162113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
277.190260383

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H23N5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.136508428000001

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MASS>
277.3653

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.58752883716963

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.809135872860878

> <JCHEM_PKA_STRONGEST_BASIC>
5.109043526395114

> <JCHEM_POLAR_SURFACE_AREA>
89.85000000000001

> <JCHEM_REFRACTIVITY>
79.5539

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-3-(6-aminopurin-9-yl)nonan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07711

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S,3R)-3-(6-amino-9H-purin-9-yl)nonan-2-ol

$$$$


name: EI1
definition_checksum: 4c5c77310c663912bcae4e1bc2d4a99a
format: sdf
definition:
EI1
  Mrv0541 02241213362D          

 19 21  0  0  0  0            999 V2000
    0.5512   -1.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0008   -1.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677   -0.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1821   -0.5337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4677    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532    1.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0387    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    0.9587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308    0.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0558    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7058    0.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308    0.2913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2933    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4683    1.0057    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 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  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
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07712

> <SMILES>
CCC1=C2C=C(O)C=CC2=NN1C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O2/c1-2-15-13-9-12(19)7-8-14(13)16-17(15)10-3-5-11(18)6-4-10/h3-9,18-19H,2H2,1H3

> <INCHI_KEY>
InChIKey=XBMVVMYGKMGLJX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.528905673201354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
254.105527702

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-2-(4-hydroxyphenyl)-2H-indazol-5-ol

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.5493444793333326

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MASS>
254.2839

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.792426523360751

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.405312047142752

> <JCHEM_PKA_STRONGEST_BASIC>
1.3880762405332747

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
74.13340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-(4-hydroxyphenyl)indazol-5-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07712

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-ETHYL-2-(4-HYDROXYPHENYL)-2H-INDAZOL-5-OL

$$$$


name: EIN
definition_checksum: ef83415d772125b777fd0726f4fc9e2f
format: sdf
definition:
EIN
  Mrv0541 02241213362D          

 27 28  0  0  0  0            999 V2000
    0.0337    1.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    2.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    4.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    4.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337    1.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -0.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808   -0.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6808    0.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -1.4149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7913   -1.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587   -1.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -2.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482   -2.6524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7482   -3.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0337   -3.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4627   -2.2399    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -2.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2911   -1.4329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1771   -1.8274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2425   -2.9444    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
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  2  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>
DB07713

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H22NO6PS/c1-12(2)17(25(19,20)21)18-26(22,23)16-10-6-14(7-11-16)13-4-8-15(24-3)9-5-13/h4-12,17-18H,1-3H3,(H2,19,20,21)/t17-/m0/s1

> <INCHI_KEY>
InChIKey=BZVYQWLRCHLAGK-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
38.922968715602806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
399.090544643

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H22NO6PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1S)-1-{[4-(4-methoxyphenyl)benzene]sulfonamido}-2-methylpropyl]phosphonic acid

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.4291565313333328

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MASS>
399.398

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.011197601306716

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4801571641538018

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8260993101224035

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
98.92279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[4-(4-methoxyphenyl)benzenesulfonamido]-2-methylpropylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07713

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S)-1-{[(4'-METHOXY-1,1'-BIPHENYL-4-YL)SULFONYL]AMINO}-2-METHYLPROPYLPHOSPHONIC ACID

$$$$


name: ELI
definition_checksum: 77885db22b01c8b4f72118117ad192e1
format: sdf
definition:
ELI
  Mrv0541 02241213362D          

 21 22  0  0  0  0            999 V2000
   -2.1169   -2.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -0.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314   -1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265   -0.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880   -0.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1169    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6880    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8314    0.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4024    1.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0265    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7410    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4554    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    0.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3133    0.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989   -0.4712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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
  7  8  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07714

> <SMILES>
CC1=C(CCCCCC(O)=O)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O4/c1-11-12(7-3-2-4-10-15(18)19)17(21)14-9-6-5-8-13(14)16(11)20/h5-6,8-9H,2-4,7,10H2,1H3,(H,18,19)

> <INCHI_KEY>
InChIKey=ICGRXHWXPCXIKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.071891284904027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
286.120509064

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hexanoic acid

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
3.1880204893333333

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
286.3224

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.988230484793306

> <JCHEM_PKA_STRONGEST_BASIC>
-7.215225149646638

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
79.56779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(3-methyl-1,4-dioxonaphthalen-2-yl)hexanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07714

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3-METHYL-1,4-DIOXO-1,4-DIHYDRONAPHTHALEN-2-YL)HEXANOIC ACID

$$$$


name: EMO
definition_checksum: d800ac2d5716b37b343ec38e23dd5feb
format: sdf
definition:
EMO
  Mrv0541 02241213362D          

 20 22  0  0  0  0            999 V2000
   -1.7000   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000   -1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4144    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289    0.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7000    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710    1.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    0.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    0.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435   -0.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -0.8717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2710   -1.6967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9855   -0.4592    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 20  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07715

> <SMILES>
CC1=CC(O)=C2C(=O)C3=C(C=C(O)C=C3O)C(=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3

> <INCHI_KEY>
InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
26.569278041890755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
270.05282343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,8-trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.821431499

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MASS>
270.2369

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.4370214527496

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.388392381660507

> <JCHEM_PKA_STRONGEST_BASIC>
-4.159786679140308

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
72.13489999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
emodin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07715

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-METHYL-1,6,8-TRIHYDROXYANTHRAQUINONE

$$$$


name: ENE
definition_checksum: e6c92df598ac1da5a262186d9aa5dbba
format: sdf
definition:
ENE
  Mrv0541 02241213362D          

 41 45  0  0  0  0            999 V2000
   -4.5197    0.2090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6968    0.2684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4368    1.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6993    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9163    1.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5466    0.4235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7723    0.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0669    0.2805    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5890    0.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3504    0.4631    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0063    0.9635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    0.6456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3416    1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1628    1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128    0.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3527   -0.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -0.6004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8730   -0.1726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171   -0.6730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3225   -1.4913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557   -0.3552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7998   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0385   -0.5377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5355   -1.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567   -1.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -0.3595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5442   -0.7292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3271   -0.4691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8670   -1.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5967   -1.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9065   -0.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9594   -0.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1562   -1.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303   -0.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8004   -0.7001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1016   -0.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6499    1.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    1.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3317    0.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0553    0.7293    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 28  1  0  0  0  0
  2 41  1  6  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 40  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 38  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 37  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  1  0  0  0
 19 21  1  0  0  0  0
 19 35  1  6  0  0  0
 19 20  1  1  0  0  0
 21 22  1  0  0  0  0
 21 34  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  1  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 32  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 31  1  1  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07716

> <SMILES>
[H][C@@]12C[C@]3([H])O[C@]4([H])C\C=C/[C@]([H])(O)[C@@]([H])(CO)O[C@@]4([H])C=C[C@@]3([H])O[C@@]1([H])[C@]([H])(O)[C@@]1([H])OCC=CC[C@]1([H])O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O8/c23-11-19-12(24)4-3-6-13-14(28-19)7-8-15-17(27-13)10-18-22(30-15)20(25)21-16(29-18)5-1-2-9-26-21/h1-4,7-8,12-25H,5-6,9-11H2/b4-3-/t12-,13+,14-,15+,16-,17-,18+,19+,20+,21-,22+/m0/s1

> <INCHI_KEY>
InChIKey=VDRIXSJOPKVWKM-HXGIDPQASA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45586843924109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
422.194067936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H30O8

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol

> <ALOGPS_LOGP>
0.36

> <JCHEM_LOGP>
-0.1149164120000004

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MASS>
422.4688

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.776947298774594

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.961930381242922

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981778209938984

> <JCHEM_POLAR_SURFACE_AREA>
106.84000000000002

> <JCHEM_REFRACTIVITY>
107.9218

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,4R,5R,11S,13R,15S,17R,21S,22R,24S)-22-(hydroxymethyl)-2,6,12,16,23-pentaoxapentacyclo[13.11.0.0^{3,13}.0^{5,11}.0^{17,24}]hexacosa-8,19,25-triene-4,21-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07716

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4Z)-2,8:7,12:11,15:14,18:17,22-PENTAANHYDRO-4,5,6,9,10,13,19,20,21-NONADEOXY-D-ARABINO-D-ALLO-D-ALLO-DOCOSA-4,9,20-TRIENITOL

$$$$


name: ENM
definition_checksum: 874d8330d445f1d94d6c1fe0fd4ec020
format: sdf
definition:
ENM
  Mrv0541 02241213362D          

 37 41  0  0  0  0            999 V2000
   -2.2858   -3.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6456   -3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4685   -3.9874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1827   -4.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3598   -4.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8968   -5.2340    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9999   -3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -3.1260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1030   -2.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5660   -1.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6691   -0.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3093    0.4668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7774   -0.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0347   -0.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    0.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1271    0.9025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8468    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    0.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    0.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7513    1.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635    1.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2195    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4074    1.6784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8756    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0635    2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2168    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0290    1.2427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6803    1.7491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3631    1.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338    0.4936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6402   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    0.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058    2.2276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933    1.8344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    1.8097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858   -0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 31  1  0  0  0  0
 13 28  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 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  6  0  0  0
 17 24  1  0  0  0  0
 17 19  1  0  0  0  0
 17 18  1  1  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 34  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 35  1  1  0  0  0
 28 29  1  0  0  0  0
 28 36  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07717

> <SMILES>
[H][C@]1(O)CC[C@@]2([H])[C@]3([H])CC[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12CCOCC1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H36F2O3/c1-26-8-6-21(30)14-18(26)2-3-22-23(26)7-9-27(24(22)4-5-25(27)31)10-11-32-16-17-12-19(28)15-20(29)13-17/h12-13,15,18,22-25,31H,2-11,14,16H2,1H3/t18-,22+,23-,24-,25-,26-,27+/m0/s1

> <INCHI_KEY>
InChIKey=AJODXHGZHBERGJ-JLYQOUBASA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
48.99184905343691

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
446.263251428

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C27H36F2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
5.072151174666665

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MASS>
446.5697

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.690240463927712

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9342882793014686

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
119.92939999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,7S,10R,11S,14S,15R)-15-{2-[(3,5-difluorophenyl)methoxy]ethyl}-14-hydroxy-2-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-5-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07717

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S,8R,9S,10S,13R,14S,17S)-13-{2-[(3,5-DIFLUOROBENZYL)OXY]ETHYL}-17-HYDROXY-10-METHYLHEXADECAHYDRO-3H-CYCLOPENTA[A]PHENANTHREN-3-ONE

$$$$


name: ENO
definition_checksum: b783d88c64aaf48116687d4155eede7d
format: sdf
definition:
ENO
  Mrv0541 02241213362D          

 13 13  0  0  0  0            999 V2000
   -1.3629    0.7846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -1.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -1.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660   -2.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484    2.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3629    2.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0660    2.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  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
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07718

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)

> <INCHI_KEY>
InChIKey=KKADPXVIOXHVKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
16.77826147418309

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
180.042258744

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
1.596648451333333

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MASS>
180.1574

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.498853206830276

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.91496710599853

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958513128269975

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
44.69250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxyphenyl)-2-oxopropanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07718

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-HYDROXY-PHENYL)PYRUVIC ACID

$$$$


name: ENT
definition_checksum: ccd33c73b4858299980f4a65208b07a7
format: sdf
definition:
ENT
  Mrv0541 02241213362D          

 27 28  0  0  0  0            999 V2000
   -3.9477   -0.3710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2332    0.0415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8207   -0.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    0.7560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5187    0.4540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8043   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0898    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536    0.0415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0536   -0.7835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7681   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -0.7835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -2.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826   -2.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753   -0.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    0.0415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4826    1.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951    0.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5593   -0.4915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  1  0  0  0
 13 18  1  0  0  0  0
 13 27  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 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>
DB07719

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(21)19-9-11-7-12(18-26(22,23)24)6-5-10(11)8-13(19)14(20)17-4/h5-7,13,18H,8-9H2,1-4H3,(H,17,20)(H,22,23,24)/t13-/m1/s1

> <INCHI_KEY>
InChIKey=PPSSYXOFPICMQD-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.8161740241087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
385.130756173

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H23N3O6S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.43

> <JCHEM_LOGP>
0.4533099866666669

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MASS>
385.435

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.1202344109346

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.369632456287234

> <JCHEM_PKA_STRONGEST_BASIC>
-4.35687955922509

> <JCHEM_POLAR_SURFACE_AREA>
125.03999999999998

> <JCHEM_REFRACTIVITY>
94.08200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07719

> <DRUG_GROUPS>
experimental

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

$$$$


name: EPJ
definition_checksum: 8bf1353e37ea10805a01b049160d2301
format: sdf
definition:
EPJ
  Mrv0541 02241213362D          

 17 19  0  0  0  0            999 V2000
   -0.1763    0.0910    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1890    0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293    1.2017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6248    0.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3297    0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5992    0.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6693    2.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7709   -0.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729   -1.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1675   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9601   -1.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547   -2.1966    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1581   -0.8238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635   -0.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.4467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    1.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5984   -0.1026    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
  1  8  1  1  0  0  0
  1 15  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  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 17  1  1  0  0  0
  8  9  2  0  0  0  0
  8 14  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 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07720

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1)[C@]([H])(C2)C1=CC=C(Cl)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13ClN2/c12-11-4-1-7(6-13-11)9-5-8-2-3-10(9)14-8/h1,4,6,8-10,14H,2-3,5H2/t8-,9+,10+/m0/s1

> <INCHI_KEY>
InChIKey=NLPRAJRHRHZCQQ-IVZWLZJFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.065925500121843

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
208.076726133

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13ClN2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
1.8435768270000001

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
208.687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.53983127735407

> <JCHEM_POLAR_SURFACE_AREA>
24.92

> <JCHEM_REFRACTIVITY>
57.391600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.67e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4S)-2-(6-chloropyridin-3-yl)-7-azabicyclo[2.2.1]heptane

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07720

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
EPIBATIDINE

$$$$


name: EPL
definition_checksum: c1873bbe48d08632e255e53c57910de3
format: sdf
definition:
EPL
  Mrv0541 02241213362D          

 17 17  0  0  0  0            999 V2000
   -0.7561    0.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5425   -0.3341    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.5476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3290   -1.1309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679   -1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6814   -2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543   -0.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    0.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4783    1.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8949    2.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5251    3.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0980    2.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1155    1.2597    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  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  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 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07721

> <SMILES>
CCOP(=O)(OCC)OC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17O5P/c1-4-14-17(12,15-5-2)16-11-8-6-10(13-3)7-9-11/h6-9H,4-5H2,1-3H3

> <INCHI_KEY>
InChIKey=GDWXALVJBAAUJN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.62550021821062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
260.081360166

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H17O5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
diethyl 4-methoxyphenyl phosphate

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.3276814376666666

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MASS>
260.2234

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.820644671697405

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
63.83680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethyl 4-methoxyphenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07721

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DIETHYL 4-METHOXYPHENYL PHOSPHATE

$$$$


name: EPN
definition_checksum: bb67b656f3160b2d2946b40eb3ff8771
format: sdf
definition:
EPN
  Mrv0541 02241213362D          

 14 14  0  0  0  0            999 V2000
   -2.2934   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078   -0.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5789   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -0.6949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7079    0.9551    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7079    1.7801    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4224    0.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790   -0.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645   -0.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
M  CHG  2   8   1   9  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07722

> <SMILES>
OCCCOC1=CC=C(C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11NO4/c11-6-1-7-14-9-4-2-8(3-5-9)10(12)13/h2-5,11H,1,6-7H2

> <INCHI_KEY>
InChIKey=XHRNQMMJGWBTBU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.453630776724374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
197.068807845

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-nitrophenoxy)propan-1-ol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.1254164666666666

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MASS>
197.1879

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.898742819006099

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4056898909667312

> <JCHEM_POLAR_SURFACE_AREA>
75.28

> <JCHEM_REFRACTIVITY>
51.003600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-nitrophenoxy)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07722

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-NITRO-PHENOXY)-PROPAN-1-OL

$$$$


name: ET0
definition_checksum: 441ab40cb9fae4b81f5b7f7a75ad1680
format: sdf
definition:
ET0
  Mrv0541 02241213362D          

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    0.2828   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5637    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 12  1  0  0  0  0
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 11  5  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07723

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)

> <INCHI_KEY>
InChIKey=ZLSZCJIWILJKMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
22.98421898613438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
219.089543287

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-methoxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.9966534976666663

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MASS>
219.2365

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.503979881520085

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.449394530468787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830597032881507

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
59.51630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-methoxy-1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07723

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(5-methoxy-1H-indol-3-yl)propanoic acid

$$$$


name: ET1
definition_checksum: ff240ede8e8fad0217de354ff71e34d9
format: sdf
definition:
ET1
  Mrv0541 02241213362D          

 27 29  0  0  0  0            999 V2000
   -1.1155   -2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704    1.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2663    2.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0114    2.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -0.1793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7311   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -1.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1600   -0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -0.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4455   -1.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -1.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745   -2.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -2.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3704   -3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085    0.6053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    1.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    2.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4761    0.8602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    0.3503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -3.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8184   -3.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282    3.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1352    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  3  2  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  7  6  2  0  0  0  0
  7 16  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  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
 12  9  2  0  0  0  0
 13  8  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19  2  2  0  0  0  0
 19  4  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  2  0  0  0  0
 24 17  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07724

> <SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N1C=C(CCC(O)=O)C2=CC(OC)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NO6S/c1-25-14-4-7-16(8-5-14)27(23,24)20-12-13(3-10-19(21)22)17-11-15(26-2)6-9-18(17)20/h4-9,11-12H,3,10H2,1-2H3,(H,21,22)

> <INCHI_KEY>
InChIKey=YMPALHOKRBVHOJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74245852844872

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
389.093308035

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H19NO6S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{5-methoxy-1-[(4-methoxybenzene)sulfonyl]-1H-indol-3-yl}propanoic acid

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.768356254999999

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
389.422

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.527418284356187

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5395277133974465

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
98.9998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-methoxy-1-(4-methoxybenzenesulfonyl)indol-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07724

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-{5-methoxy-1-[(4-methoxyphenyl)sulfonyl]-1H-indol-3-yl}propanoic acid

$$$$


name: EYK
definition_checksum: 18ff4966751d2e54ce4b39e1ad9c6c73
format: sdf
definition:
EYK
  Mrv0541 02241213362D          

 12 12  0  0  0  0            999 V2000
    1.5991    0.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2972   -0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -1.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443   -2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -0.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    0.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5443    1.2865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07726

> <SMILES>
CC(C)(C)C1=CC(O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3

> <INCHI_KEY>
InChIKey=BGNXCDMCOKJUMV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.380445562159977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
166.099379692

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H14O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-tert-butylbenzene-1,4-diol

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.911171443333333

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MASS>
166.217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.968684859019206

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.94162538513359

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448969774144193

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
48.685700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tert-butylhydroquinone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07726

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-tert-butylbenzene-1,4-diol

$$$$


name: F10
definition_checksum: b6f3859f890e8a7fadbcc1c5aeb97ddc
format: sdf
definition:
F10
  Mrv0541 02241213362D          

 23 26  0  0  0  0            999 V2000
    3.0788    0.0803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.1572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0788    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821    1.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4446    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804    0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6821   -0.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -1.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3321   -0.2216    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0946    0.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3 17  1  0  0  0  0
  4 16  2  0  0  0  0
  4 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 23  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07728

> <SMILES>
FC1=C(C=CC=C1)C1=CC(=CC=N1)C1=CC2=C(CCNC2=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FN3O/c19-14-4-2-1-3-12(14)17-9-11(5-7-20-17)16-10-13-15(22-16)6-8-21-18(13)23/h1-5,7,9-10,22H,6,8H2,(H,21,23)

> <INCHI_KEY>
InChIKey=XJJYJNMNYDNXNO-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32497867860073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
307.11209029

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14FN3O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(2-fluorophenyl)pyridin-4-yl]-1H,4H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.383966135333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MASS>
307.3217

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.769152912823916

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.95137016460345

> <JCHEM_PKA_STRONGEST_BASIC>
3.5568620799493798

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
85.9268

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2-(2-fluorophenyl)pyridin-4-yl]-1H,5H,6H,7H-pyrrolo[3,2-c]pyridin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07728

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[2-(2-FLUOROPHENYL)PYRIDIN-4-YL]-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE

$$$$


name: F13
definition_checksum: 34af7953d1e5d82fba4f0959be318dc0
format: sdf
definition:
F13
  Mrv0541 02241213362D          

 21 23  0  0  0  0            999 V2000
   -1.6881    3.2229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    2.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    1.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4025    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6881    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.1604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591    0.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553    1.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -0.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -0.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -0.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8843   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4553   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1698   -2.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8372   -3.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5823   -3.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -3.8217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024   -3.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07729

> <SMILES>
FC1=CC(=CC=C1)C(=O)NC1=CC=CC(=C1)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C14H10FN5O/c15-11-5-1-4-10(7-11)14(21)16-12-6-2-3-9(8-12)13-17-19-20-18-13/h1-8H,(H,16,21)(H,17,18,19,20)

> <INCHI_KEY>
InChIKey=GAKOBKPDJJGRIL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
27.236210756832946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
283.086938172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10FN5O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.4883926309999995

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MASS>
283.2605

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.095314919220751

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.276192439413021

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0378949224998042

> <JCHEM_POLAR_SURFACE_AREA>
83.56

> <JCHEM_REFRACTIVITY>
89.17010000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-fluoro-N-[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07729

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]benzamide

$$$$


name: F16
definition_checksum: 19f47feb57be0e29200ed42eae69e873
format: sdf
definition:
F16
  Mrv0541 02241213362D          

 15 16  0  0  0  0            999 V2000
   -0.2766   -0.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5315   -0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3565   -0.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6115   -0.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440    0.3605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5390    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3490    1.0793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -1.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080    0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6796    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642    1.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773    0.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058   -0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1211   -0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189   -0.7186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07730

> <SMILES>
OC1=CC(=CC=C1)C1=CC(=O)NS1(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)

> <INCHI_KEY>
InChIKey=FJABEDRGNJSWCC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
20.237742664552954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
225.009578407

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7NO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-hydroxyphenyl)-2,3-dihydro-1$l^{6},2-thiazole-1,1,3-trione

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.20052415066666654

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MASS>
225.221

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.256848941961954

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.206855618538442

> <JCHEM_PKA_STRONGEST_BASIC>
-5.985931954454249

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
54.032300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(3-hydroxyphenyl)-2H-1$l^{6},2-thiazole-1,1,3-trione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07730

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE

$$$$


name: F18
definition_checksum: dd4d4985d481883c411feaf0f48ec0f4
format: sdf
definition:
F18
  Mrv0541 02241213372D          

 16 17  0  0  0  0            999 V2000
   -0.4563    2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    3.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    1.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1708    2.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4563   -0.0429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -0.4554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2582   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9256   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102   -1.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6707   -2.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1543   -2.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4093   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1939   -1.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07731

> <SMILES>
NC1=C(\N=N\C2=CC=C(O)C=C2)C(N)=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N6O/c10-8-7(9(11)15-14-8)13-12-5-1-3-6(16)4-2-5/h1-4,16H,(H5,10,11,14,15)/b13-12+

> <INCHI_KEY>
InChIKey=AYZRKFOEZQBUEA-OUKQBFOZSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
21.66843757083354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
218.091608972

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H10N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.4056547903333332

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
218.2153

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.78281112675089

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.399004219641936

> <JCHEM_PKA_STRONGEST_BASIC>
4.088022887545364

> <JCHEM_POLAR_SURFACE_AREA>
125.66999999999999

> <JCHEM_REFRACTIVITY>
65.0129

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(E)-2-(3,5-diamino-1H-pyrazol-4-yl)diazen-1-yl]phenol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07731

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(E)-(3,5-DIAMINO-1H-PYRAZOL-4-YL)DIAZENYL]PHENOL

$$$$


name: F19
definition_checksum: abefd02a25166526cbf83915ea4fe61c
format: sdf
definition:
F19
  Mrv0541 02241213372D          

 21 22  0  0  0  0            999 V2000
   -1.7849   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0705   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4995   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2140    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559    0.3688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0566   -0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7685    1.0833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7876    0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5022    0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0732    0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3586    0.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    1.1939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.0668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    0.7814    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07732

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H14NO6PS/c14-20(15,16)19-8-7-13-21(17,18)12-6-5-10-3-1-2-4-11(10)9-12/h1-6,9,13H,7-8H2,(H2,14,15,16)

> <INCHI_KEY>
InChIKey=FCROUVVWZFPGFM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
30.14944760283696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
331.027944387

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H14NO6PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(naphthalene-2-sulfonamido)ethoxy]phosphonic acid

> <ALOGPS_LOGP>
0.46

> <JCHEM_LOGP>
0.9787613646666662

> <ALOGPS_LOGS>
-2.39

> <JCHEM_MASS>
331.281

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.525385574297329

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5009781187985731

> <JCHEM_POLAR_SURFACE_AREA>
112.93

> <JCHEM_REFRACTIVITY>
76.72800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(naphthalene-2-sulfonamido)ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07732

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2-NAPHTHYLSULFONYL)AMINO]ETHYL DIHYDROGEN PHOSPHATE

$$$$


name: F1G
definition_checksum: af2bd89fc89920c1fbef1cd49e29159d
format: sdf
definition:
F1G
  Mrv0541 02241213372D          

 19 20  0  0  0  0            999 V2000
   -1.4444   -2.5530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6159   -1.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8089   -1.5745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4229   -1.9175    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7874   -0.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2354   -0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    0.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4549    0.2170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.6035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    1.0016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4284   -0.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3723    1.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    0.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8012    1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5157    0.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    1.0786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07733

> <SMILES>
CN1N=C(C2=C1SC(=C2)C(=O)NCCS)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H10F3N3OS2/c1-16-9-5(7(15-16)10(11,12)13)4-6(19-9)8(17)14-2-3-18/h4,18H,2-3H2,1H3,(H,14,17)

> <INCHI_KEY>
InChIKey=HDKGQVZBBSICLG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
27.769663441013734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
309.021737952

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10F3N3OS2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carboxamide

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.431543734

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MASS>
309.331

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.970579133607938

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.07126734724441

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3438613838030529

> <JCHEM_POLAR_SURFACE_AREA>
46.92

> <JCHEM_REFRACTIVITY>
79.15519999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-N-(2-sulfanylethyl)-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-METHYL-3-TRIFLUOROMETHYL-1H-THIENO[2,3-C]PYRAZOLE-5-CARBOXYLIC ACID (2-MERCAPTO-ETHYL)-AMIDE

$$$$


name: F1H
definition_checksum: 110bbdf200a655d63bd5741876de2d96
format: sdf
definition:
F1H
  Mrv0541 02241213372D          

 20 21  0  0  0  0            999 V2000
    2.9505    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2360    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5215    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0926    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219    0.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1942   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7653   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4798   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6219   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0508    0.6774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9087   -0.1476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3363   -0.5601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8071    0.6774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6649   -0.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9505   -0.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  3 20  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07734

> <SMILES>
SCCCC(=O)NC1CCN(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2OS/c19-16(7-4-12-20)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-3,5-6,15,20H,4,7-13H2,(H,17,19)

> <INCHI_KEY>
InChIKey=XNIXPLIQGKQSIE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
34.36645732737274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
292.16093409

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H24N2OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
1.730302929973201

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MASS>
292.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.10423376889775

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.208036728670045

> <JCHEM_PKA_STRONGEST_BASIC>
8.616071209741861

> <JCHEM_POLAR_SURFACE_AREA>
32.34

> <JCHEM_REFRACTIVITY>
86.6115

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07734

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(1-benzylpiperidin-4-yl)-4-sulfanylbutanamide

$$$$


name: F1I
definition_checksum: e38ff21309a7282a684a44fad38e12c9
format: sdf
definition:
F1I
  Mrv0541 02241213372D          

 24 25  0  0  0  0            999 V2000
    3.3027   -2.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    1.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5883   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593   -1.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1275    0.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8420    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9841    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4130   -0.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2709    0.2224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.6349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449   -0.6026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1593    0.6349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027    0.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3027   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 17  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 20  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07735

> <SMILES>
COC1=CC=CC(OC)=C1CN1CCC(CC1)NC(=O)CCCS

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N2O3S/c1-22-16-5-3-6-17(23-2)15(16)13-20-10-8-14(9-11-20)19-18(21)7-4-12-24/h3,5-6,14,24H,4,7-13H2,1-2H3,(H,19,21)

> <INCHI_KEY>
InChIKey=MUDVORCZGBAHNA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.91883867449749

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
352.182063462

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H28N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
1.589119742

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MASS>
352.492

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.642549558279171

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.197456796291029

> <JCHEM_PKA_STRONGEST_BASIC>
7.552267560337897

> <JCHEM_POLAR_SURFACE_AREA>
50.8

> <JCHEM_REFRACTIVITY>
99.5379

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(2,6-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07735

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(2,6-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

$$$$


name: F1J
definition_checksum: 83ac3189bb34cbff27919005362b248e
format: sdf
definition:
F1J
  Mrv0541 02241213372D          

 21 22  0  0  0  0            999 V2000
    1.4462    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5551   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8406   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.2212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6972   -0.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -1.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    1.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3041    0.6337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -0.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.2212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2695   -1.0163    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
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  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
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  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  6  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 18  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>
DB07736

> <SMILES>
[H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C14H20FN3OS/c15-12-3-1-11(2-4-12)9-18-7-5-16-13(10-18)14(19)17-6-8-20/h1-4,13,16,20H,5-10H2,(H,17,19)/t13-/m0/s1

> <INCHI_KEY>
InChIKey=CEXXKSSFAKABEN-ZDUSSCGKSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.29022313560337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
297.131111172

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H20FN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.0334491329999995

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MASS>
297.392

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.965196608253265

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.075673729395909

> <JCHEM_PKA_STRONGEST_BASIC>
8.059941374631617

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
80.59620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(4-fluorophenyl)methyl]-N-(2-sulfanylethyl)piperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07736

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-(4-fluorobenzyl)-N-(2-sulfanylethyl)piperazine-2-carboxamide

$$$$


name: F1K
definition_checksum: eb4f5996885cc280d132e55085f101ce
format: sdf
definition:
F1K
  Mrv0541 02241213372D          

 22 23  0  0  0  0            999 V2000
    2.2401   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4756    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7612    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0467    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0967    0.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5257    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691   -2.8874    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2401   -2.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112   -0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8112    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6177    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3322    0.8251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901    0.8251    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090    0.5331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  2  0  0  0  0
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  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  7 20  1  0  0  0  0
 10  8  1  1  0  0  0
  8 19  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  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>
DB07737

> <SMILES>
[H][C@]1(CN(CC2=CC=C(F)C=C2)CCN1)C(=O)NCCCS

> <INCHI_IDENTIFIER>
InChI=1S/C15H22FN3OS/c16-13-4-2-12(3-5-13)10-19-8-7-17-14(11-19)15(20)18-6-1-9-21/h2-5,14,17,21H,1,6-11H2,(H,18,20)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=OYTFYWWLBPDTNS-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.320858320302065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
311.146761236

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H22FN3OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide

> <ALOGPS_LOGP>
1.62

> <JCHEM_LOGP>
1.2493163320000003

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
311.418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.980614981262775

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.192661425316258

> <JCHEM_PKA_STRONGEST_BASIC>
8.060960418017032

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
85.30760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-4-[(4-fluorophenyl)methyl]-N-(3-sulfanylpropyl)piperazine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07737

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-4-(4-fluorobenzyl)-N-(3-sulfanylpropyl)piperazine-2-carboxamide

$$$$


name: F1L
definition_checksum: aedcda09d38b2b9d3a78c91de3a1ab01
format: sdf
definition:
F1L
  Mrv0541 02241213372D          

 25 26  0  0  0  0            999 V2000
    3.8704    1.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270    0.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -0.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9887   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5598   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4164   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981   -0.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5849   -1.7095    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8704   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1560    0.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4415   -1.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7270   -1.7095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0126   -1.2970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308   -0.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8453   -1.2970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7032   -0.4720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
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  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  2  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07738

> <SMILES>
COC1=C(OC)C(CN2CCC(CC2)NC(=O)CCCS)=CC(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27BrN2O3S/c1-23-16-11-14(19)10-13(18(16)24-2)12-21-7-5-15(6-8-21)20-17(22)4-3-9-25/h10-11,15,25H,3-9,12H2,1-2H3,(H,20,22)

> <INCHI_KEY>
InChIKey=HESMISSJMKCCAV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.19630199399436

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.092576077

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H27BrN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.3578723673333335

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MASS>
431.388

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.747060056480123

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.196604126898714

> <JCHEM_PKA_STRONGEST_BASIC>
6.722746257556414

> <JCHEM_POLAR_SURFACE_AREA>
50.800000000000004

> <JCHEM_REFRACTIVITY>
107.16069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(5-bromo-2,3-dimethoxyphenyl)methyl]piperidin-4-yl}-4-sulfanylbutanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07738

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[1-(5-bromo-2,3-dimethoxybenzyl)piperidin-4-yl]-4-sulfanylbutanamide

$$$$


name: F21
definition_checksum: 18ad6d258b519b04b404c9b8cc43c6db
format: sdf
definition:
F21
  Mrv0541 02241213372D          

 22 24  0  0  0  0            999 V2000
   -2.7005    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    0.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4150    1.5476    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7005    1.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    1.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860    0.7226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    0.3101    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6841   -0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8591    1.0246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -0.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -0.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3008   -0.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0153   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -0.9274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5863   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1574   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5571   -0.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8065   -0.6354    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
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  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  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 18  1  0  0  0  0
 15 22  1  6  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07739

> <SMILES>
[H][C@]1(CF)CC2=CC=C(C=C2CN1)S(=O)(=O)N1CCSCC1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19FN2O2S2/c15-9-13-7-11-1-2-14(8-12(11)10-16-13)21(18,19)17-3-5-20-6-4-17/h1-2,8,13,16H,3-7,9-10H2/t13-/m1/s1

> <INCHI_KEY>
InChIKey=SBUKSNPHYWXCDG-CYBMUJFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.25199795433376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
330.087197447

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H19FN2O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.2467816513333339

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MASS>
330.441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.212052246735622

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
84.1974

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(fluoromethyl)-7-(thiomorpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07739

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE

$$$$


name: F24
definition_checksum: 7ed8055db08be3414bc87cc9845fdc68
format: sdf
definition:
F24
  Mrv0541 02241213372D          

 28 27  0  0  0  0            999 V2000
   -5.3799    0.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6100    0.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4816    1.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684    0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984    0.4725    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0701    1.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5568   -0.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7869    0.2503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585    1.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1452   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.0280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2470    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663   -0.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0362   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4478   -0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -0.9351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9611   -1.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -0.6388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5010   -1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2709   -0.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7576    0.4725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2410    0.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7685   -1.2156    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  6  0  0  0
  5  7  1  0  0  0  0
  5 24  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 25  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 26  1  1  0  0  0
 13 14  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  1  0  0  0
 17 19  1  0  0  0  0
 17 27  1  6  0  0  0
 19 20  1  0  0  0  0
 19 22  1  1  0  0  0
 19 28  1  1  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07740

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H34O5/c1-13(8-14(2)9-15(3)10-18(22)23)6-4-5-7-17(21)16(11-19)12-20/h11,13-17,20-21H,4-10,12H2,1-3H3,(H,22,23)/t13-,14+,15-,16-,17+/m1/s1

> <INCHI_KEY>
InChIKey=IXYKBBOQNSGWJZ-JJTUDDRGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.49783414955728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
330.240624198

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H34O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.7810487739999994

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MASS>
330.4596

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.365619473090756

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.077290600039522

> <JCHEM_PKA_STRONGEST_BASIC>
-2.692524532624766

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
90.1321

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S,7R,12S,13R)-13-formyl-12,14-dihydroxy-3,5,7-trimethyltetradecanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07740

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,5S,7R,12S,13R)-13-FORMYL-12,14-DIHYDROXY-3,5,7-TRIMETHYLTETRADECANOIC ACID

$$$$


name: F25
definition_checksum: 25b1bb7db7b179694f75e6423dc32fcb
format: sdf
definition:
F25
  Mrv0541 02241213372D          

 37 41  0  0  0  0            999 V2000
   -1.0286    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5437   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.4347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -1.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941   -0.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0356    0.5185    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6379    0.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -0.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1312   -1.9196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5362   -1.4347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3612   -1.4347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6162   -0.6500    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.4412   -0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -1.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287   -1.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487   -0.1651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9487    0.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    1.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9487    3.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2343    3.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6632    3.5474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2813   -0.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1312   -2.7446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5833   -3.1571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8457   -3.1571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6515   -2.1847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167   -1.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808   -1.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4690    0.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1009   -0.0947    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 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  1  0  0  0
 12 33  1  6  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 34  1  1  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  6  0  0  0
 15 16  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  6  0  0  0
 19 29  1  0  0  0  0
 19 36  1  1  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 37  1  1  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07741

> <SMILES>
[H][C@@]12CCC[N@@]1[C@@]([H])(C1=CC=C(C=C1)C(N)N)[C@@]1([H])C(=O)N(CC3=CC=C(F)C=C3)[C@]([H])(C(F)F)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1

> <INCHI_KEY>
InChIKey=VPNYXOTTXAXSIH-SXYSDOLCSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
44.60684029948682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
444.213696121

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H27F3N4O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-decahydropyrrolo[3,4-a]pyrrolizin-3-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
2.4012017183333336

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
444.4926

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
9.825010425507271

> <JCHEM_POLAR_SURFACE_AREA>
75.59

> <JCHEM_REFRACTIVITY>
114.98519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-octahydropyrrolo[3,4-a]pyrrolizin-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07741

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(1R,3AS,4R,8AS,8BR)-[1-DIFLUOROMETHYL-2-(4-FLUOROBENZYL)-3-OXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZAMIDINE

$$$$


name: F2B
definition_checksum: 2236f6be06fe3a094cfd9bc65dc786ad
format: sdf
definition:
F2B
  Mrv0541 02241213372D          

 22 23  0  0  0  0            999 V2000
    0.6131   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275   -1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6131   -2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -1.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159   -0.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303   -1.1047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    0.1328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    0.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0420   -2.3422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565   -2.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4545   -1.6278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6295   -3.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    1.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5303    3.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    2.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8159    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    3.0203    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    1.3703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
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  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
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07742

> <SMILES>
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C14H12F2N2O3S/c15-12-3-1-2-10(13(12)16)8-18-14(19)9-4-6-11(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)

> <INCHI_KEY>
InChIKey=QASSMVGOSBNFQY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.94075304188104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
326.05366936

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H12F2N2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,3-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
1.90

> <JCHEM_LOGP>
1.6634699356666665

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MASS>
326.318

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.31286585103852

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.949511600226094

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3403122332343447

> <JCHEM_POLAR_SURFACE_AREA>
89.25999999999999

> <JCHEM_REFRACTIVITY>
77.23640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2,3-difluorophenyl)methyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,3-DIFLUORO-BENZYL)-4-SULFAMOYL-BENZAMIDE

$$$$


name: F3F
definition_checksum: 006f3167a8b04e6fe20272028e7d595e
format: sdf
definition:
F3F
  Mrv0541 02241213372D          

 25 27  0  0  0  0            999 V2000
   -0.8859    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8859    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1714    0.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4961   -0.3703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8388   -0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -1.7361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -2.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -3.6981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -4.2278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4439   -3.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -3.1882    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  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07743

> <SMILES>
FC(F)(F)C1=NN=C(N1)SC(=O)C1=CC=C(O1)C#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

> <INCHI_KEY>
InChIKey=VNGWUVBXUIDQTK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.50312209688275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
363.02893182

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H8F3N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.071274554666667

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MASS>
363.314

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8369370517091825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4576043652784091

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
82.50440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07743

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE

$$$$


name: F3G
definition_checksum: d6c2e596089a2ac0f7d2fe8510db444f
format: sdf
definition:
F3G
  Mrv0541 02241213372D          

 34 34  0  0  0  0            999 V2000
   -2.2042   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2042    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9187    0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6331    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7765    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0621    1.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    0.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7752   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4897   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0608    1.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.0131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3682    0.4256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3682    1.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0826   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    0.4256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5116    0.0131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5116   -0.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261   -1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2261    0.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    0.4256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405   -0.8119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -0.2788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8625    0.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0059   -0.2788    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 11  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 10  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  1  0  0  0
 13 14  1  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
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 19 33  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 24 34  1  6  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07744

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H29N3O7/c1-12(2)18(24-21(30)31-11-15-8-6-5-7-9-15)20(29)22-13(3)19(28)23-16(14(4)25)10-17(26)27/h5-9,12-13,16,18H,10-11H2,1-4H3,(H,22,29)(H,23,28)(H,24,30)(H,26,27)/t13-,16-,18-/m0/s1

> <INCHI_KEY>
InChIKey=CYBAOBDVBPVSDJ-OWQGQXMQSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
44.27752272495079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
435.200550297

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H29N3O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]propanamido]-4-oxopentanoic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.0861703809999992

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MASS>
435.4709

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.14559474529546

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9854844463761343

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9920623423111823

> <JCHEM_POLAR_SURFACE_AREA>
150.89999999999998

> <JCHEM_REFRACTIVITY>
109.35419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-[(2S)-2-[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanamido]propanamido]-4-oxopentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07744

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[2-(2-BENZYLOXYCARBONYLAMINO-3-METHYL-BUTYRYLAMINO)-PROPIONYLAMINO]-4-OXO-PENTANOIC ACID

$$$$


