# compounds

name: F6F
definition_checksum: 4b74fc30e320cdb6a37dc9408c162eff
format: sdf
definition:
F6F
  Mrv0541 02241213372D          

 21 21  0  0  0  0            999 V2000
   -2.1831    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686    0.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4686   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1831   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    0.8214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265   -0.0036    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1995   -0.3055    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    1.1234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6748   -0.4161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.6536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.8286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327   -0.4161    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2472   -0.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9452   -1.1305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1202    0.2984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07745

> <SMILES>
OP(O)(=O)OCCNC(=O)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)

> <INCHI_KEY>
InChIKey=YAHFSBJEYPSDPU-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
25.876567027158263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
329.027608216

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H11F3NO6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxy)phosphonic acid

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.6650057190000003

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MASS>
329.1664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.558807622460461

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5367565216551151

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8515172239550942

> <JCHEM_POLAR_SURFACE_AREA>
105.09000000000002

> <JCHEM_REFRACTIVITY>
60.268600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(trifluoromethoxy)phenyl]formamido}ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07745

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[4-(TRIFLUOROMETHOXY)BENZOYL]AMINO}ETHYL DIHYDROGEN PHOSPHATE

$$$$


name: F77
definition_checksum: 0a687593baa2c270aa5e7da86515f7fc
format: sdf
definition:
F77
  Mrv0541 02241213372D          

 23 24  0  0  0  0            999 V2000
    1.3816    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    1.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    0.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -0.8964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -2.1339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -2.1339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3816   -2.5464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -1.8319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7941   -3.2608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -4.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7618   -2.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0473   -2.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4762   -4.1964    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  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
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07746

> <SMILES>
CCC1=CC=C(NS(=O)(=O)C2=CC=C(F)C=C2)C(C(O)=O)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FNO4S/c1-3-11-4-9-14(15(10(11)2)16(19)20)18-23(21,22)13-7-5-12(17)6-8-13/h4-9,18H,3H2,1-2H3,(H,19,20)

> <INCHI_KEY>
InChIKey=MGUQWAOYPINSIT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.27766166226482

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
337.0784069

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16FNO4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-6-[(4-fluorobenzene)sulfonamido]-2-methylbenzoic acid

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.7326073880000004

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MASS>
337.366

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.030124721985564

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.914435131210576

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
85.04620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-6-(4-fluorobenzenesulfonamido)-2-methylbenzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07746

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-ETHYL-6-{[(4-FLUOROPHENYL)SULFONYL]AMINO}-2-METHYLBENZOIC ACID

$$$$


name: F83
definition_checksum: 972384ce6b748cf7156fec7ff377aa48
format: sdf
definition:
F83
  Mrv0541 02241213372D          

 24 26  0  0  0  0            999 V2000
   -2.7771   -1.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.4043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0626    0.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952    0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7952   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0808   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5097    0.8332    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9222    0.1187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    1.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    1.2457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    1.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3676    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531   -0.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0821   -0.4043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5683   -0.1123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  1  0  0  0
  4  5  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 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
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07747

> <SMILES>
[H][C@]1(CO)CC2=CC=C(C=C2CN1)S(=O)(=O)NC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17ClN2O3S/c17-13-2-4-14(5-3-13)19-23(21,22)16-6-1-11-7-15(10-20)18-9-12(11)8-16/h1-6,8,15,18-20H,7,9-10H2/t15-/m1/s1

> <INCHI_KEY>
InChIKey=YTBGBMPLINFTBQ-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.679768808026274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
352.064840817

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17ClN2O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.393779370663236

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
352.836

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.108654234557356

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.63948014583025

> <JCHEM_PKA_STRONGEST_BASIC>
8.437160217307232

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
90.2151

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-N-(4-chlorophenyl)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07747

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-N-(4-CHLOROPHENYL)-3-(HYDROXYMETHYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

$$$$


name: F9F
definition_checksum: 0d70b9a457685a5ace241d9903678f14
format: sdf
definition:
F9F
  Mrv0541 02241213372D          

 22 22  0  0  0  0            999 V2000
   -2.2914   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914   -0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625   -0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770   -1.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -1.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -2.9224    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1809   -2.0974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8309   -2.0974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1480    0.3776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.7901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2809    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    0.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7099    0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    0.7901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    1.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    0.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0118    1.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2645   -0.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5605    1.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  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
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  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
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07748

> <SMILES>
OP(O)(=O)OCCNS(=O)(=O)C1=CC=C(OC(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)

> <INCHI_KEY>
InChIKey=JDDKDMFCTOZVCJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.830693767158753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
364.994593528

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H11F3NO7PS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-{[4-(trifluoromethoxy)benzene]sulfonamido}ethoxy)phosphonic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
1.4203961943333334

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MASS>
365.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.525434722806551

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.500978194930318

> <JCHEM_PKA_STRONGEST_BASIC>
-5.296153117106948

> <JCHEM_POLAR_SURFACE_AREA>
122.16

> <JCHEM_REFRACTIVITY>
63.3481

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(trifluoromethoxy)benzenesulfonamido]ethoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07748

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-({[4-(TRIFLUOROMETHOXY)PHENYL]SULFONYL}AMINO)ETHYL DIHYDROGEN PHOSPHATE

$$$$


name: FAF
definition_checksum: bb85aa9038a300afe6f48cac9dd0fe1e
format: sdf
definition:
FAF
  Mrv0541 02241213372D          

 24 24  0  0  0  0            999 V2000
   -1.2649   -2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -3.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505   -1.5200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2649   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2649   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9794    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5505    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785   -1.5200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1640   -0.2825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8785    0.1300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8785    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    0.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    1.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    2.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -0.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5930   -1.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561   -1.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.4219    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
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07749

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m0/s1

> <INCHI_KEY>
InChIKey=QRDDFQYJOFVDNR-HOTGVXAUSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.47017242986219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
304.178692644

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H24N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
1.4554365626666668

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MASS>
304.3841

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.953642424863787

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.684063022628116

> <JCHEM_PKA_STRONGEST_BASIC>
-1.117554496611127

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
84.60570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-acetamido-4-methyl-N-[(2S)-1-oxo-3-phenylpropan-2-yl]pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07749

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-ACETYLAMINO-4-METHYL-PENTANOIC ACID (1-FORMYL-2-PHENYL-ETHYL)-AMIDE

$$$$


name: FAL
definition_checksum: 23f71fe22e133a5ba76fe4bd5947aad1
format: sdf
definition:
FAL
  Mrv0541 02241213372D          

 31 33  0  0  0  0            999 V2000
    1.0625   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    1.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    1.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    4.4068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    2.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    3.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -2.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    3.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809   -0.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -2.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0809    1.9318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    2.7568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    4.4068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -2.1932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4914   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204   -1.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -3.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -3.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7770   -1.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  6  0  0  0
 25 31  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07750

> <SMILES>
[H][C@](O)(COC1=CC=C(NC2=NC(NC3=C(Cl)C=CC(Cl)=C3)=CC=N2)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=GNLAGGCSJGJECE-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.320411278887605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
447.122880419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23Cl2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-(2,5-dichlorophenyl)-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.641558226

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
448.346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.217838206785448

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.611954392003572

> <JCHEM_PKA_STRONGEST_BASIC>
8.698721587255056

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
120.00859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-(2,5-dichlorophenyl)-2-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07750

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL

$$$$


name: FAP
definition_checksum: 061bb4f24dcd1e1343b1223677476b48
format: sdf
definition:
FAP
  Mrv0541 02241213372D          

 31 33  0  0  0  0            999 V2000
   -0.0468   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1902    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0468    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3821   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9047   -0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4758   -0.2046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    1.0329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6677   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -0.6171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8111   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7626    0.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0481   -0.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3336   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0481    1.8579    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192   -0.6171    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255   -0.6171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2400   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -0.6171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690   -0.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8  9  1  0  0  0  0
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 12 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  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
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07751

> <SMILES>
[H][C@@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC=C3F)=C2)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=ZVSBKYYVBCKDBO-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.7944260346855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
415.181981415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23F2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-(2,6-difluorophenyl)-6-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.634544254

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
415.4364

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.080721046854752

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.326036805905614

> <JCHEM_PKA_STRONGEST_BASIC>
8.697668829975262

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
111.19929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-(2,6-difluorophenyl)-6-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07751

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL

$$$$


name: FAR
definition_checksum: ba9f9dcead91452951e631577707925f
format: sdf
definition:
FAR
  Mrv0541 02241213372D          

 15 14  0  0  0  0            999 V2000
    3.4869    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494    1.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    0.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5994   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.1996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4631   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8756   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006   -1.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -2.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1131   -0.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369    1.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6381    0.5148    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
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07752

> <SMILES>
C\C=C(/C)CC\C=C(/C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H26/c1-6-14(4)10-8-12-15(5)11-7-9-13(2)3/h6,9,12H,7-8,10-11H2,1-5H3/b14-6+,15-12+

> <INCHI_KEY>
InChIKey=JXBSHSBNOVLGHF-BUJBXKITSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
27.81974409587776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
206.203450832

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H26

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene

> <ALOGPS_LOGP>
6.08

> <JCHEM_LOGP>
5.442868727666665

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
206.3669

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
73.21

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E,10E)-2,6,10-trimethyldodeca-2,6,10-triene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FARNESYL

$$$$


name: FBC
definition_checksum: b33f0cda729987bcbe796eef1b8319f3
format: sdf
definition:
FBC
  Mrv0541 02241213372D          

 17 18  0  0  0  0            999 V2000
    1.5496    2.4387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9785   -0.0363    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5496   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    1.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1206   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938    0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3083   -0.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0228   -2.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -0.8613    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  7  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  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07753

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O2/c14-11-5-10(6-12(15)7-11)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)

> <INCHI_KEY>
InChIKey=VCEFNMHMLWBFNV-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.54438286365727

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
234.04923591

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H8F2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,5-difluorophenyl)benzoic acid

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.5634579586666666

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MASS>
234.1982

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.050400138894661

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
58.88320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,5-difluorophenyl)benzoic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07753

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3',5'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID

$$$$


name: FBD
definition_checksum: 4d4788a16d4933ed5f63817b8b762867
format: sdf
definition:
FBD
  Mrv0541 02241213372D          

 29 29  0  0  0  0            999 V2000
   -5.4018    1.1593    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729    1.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6874   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9729   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295   -0.0782    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4005   -0.0782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4005    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -0.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284    0.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429   -0.4907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4573   -0.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4573    0.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    1.1593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863   -0.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3152   -0.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6007   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9062    0.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9516    0.2137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  2  0  0  0  0
  6  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  4  1  0  0  0  0
  8  7  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
 11 28  1  6  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 11 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  6  0  0  0
 19 29  1  1  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 20  2  0  0  0  0
 23 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 25 26  1  0  0  0  0
 27 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07754

> <SMILES>
[H][C@@](CCC(O)=O)(NC(=O)N[C@@]([H])(CSCC1=CC=C(F)C=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN2O7S/c17-10-3-1-9(2-4-10)7-27-8-12(15(24)25)19-16(26)18-11(14(22)23)5-6-13(20)21/h1-4,11-12H,5-8H2,(H,20,21)(H,22,23)(H,24,25)(H2,18,19,26)/t11-,12-/m0/s1

> <INCHI_KEY>
InChIKey=IDTMSHGCAZPVLC-RYUDHWBXSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
38.08084339316234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
402.089699867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H19FN2O7S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
1.0228209346666668

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MASS>
402.395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.6934138184875573

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1051273774986066

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5006443192236376

> <JCHEM_POLAR_SURFACE_AREA>
153.03

> <JCHEM_REFRACTIVITY>
92.13889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({[(1R)-1-carboxy-2-{[(4-fluorophenyl)methyl]sulfanyl}ethyl]carbamoyl}amino)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(1R)-1-carboxy-2-[(4-fluorobenzyl)sulfanyl]ethyl}carbamoyl)-L-glutamic acid

$$$$


name: FBL
definition_checksum: 046475859dd76d370032061926d78572
format: sdf
definition:
FBL
  Mrv0541 02241213372D          

 31 33  0  0  0  0            999 V2000
    1.0624   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2244    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    0.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    1.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    0.8220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    4.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665    3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954    3.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7954   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -2.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810    2.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480    2.8845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099    4.5345    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4914   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -1.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -2.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -1.4815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  1  0  0  0
 25 31  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07755

> <SMILES>
[H][C@@](O)(COC1=CC=C(NC2=NC(NC3=C(Cl)C=CC(Cl)=C3)=CC=N2)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O2/c1-28(2)12-16(29)13-30-17-6-4-15(5-7-17)25-21-24-10-9-20(27-21)26-19-11-14(22)3-8-18(19)23/h3-11,16,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=GNLAGGCSJGJECE-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.25285637792793

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
447.122880419

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23Cl2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-(2,5-dichlorophenyl)-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine

> <ALOGPS_LOGP>
4.38

> <JCHEM_LOGP>
4.641558226

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MASS>
448.346

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.217838206785448

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.611954392003572

> <JCHEM_PKA_STRONGEST_BASIC>
8.698721587255056

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
120.00859999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-(2,5-dichlorophenyl)-2-N-{4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-2,4-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07755

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-1-[4-({4-[(2,5-DICHLOROPHENYL)AMINO]PYRIMIDIN-2-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL

$$$$


name: FBQ
definition_checksum: a2f7a5429b3f8cf988e488d12df0d0ff
format: sdf
definition:
FBQ
  Mrv0541 02241213372D          

 29 31  0  0  0  0            999 V2000
    1.5310   -2.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.3578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    3.3547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    3.6567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    2.2278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    3.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.3578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.8153    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
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  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
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07756

> <SMILES>
CC1=C(CSCC2=CC(=CC=C2)C(O)(O)C(F)(F)F)C(N)=C2C(F)=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)

> <INCHI_KEY>
InChIKey=GPBGHVRNVGXPNM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.02387481647063

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
426.10251134

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18F4N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.1779716201369475

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MASS>
426.428

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.70056850880513

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.588419876078142

> <JCHEM_PKA_STRONGEST_BASIC>
8.423206044860855

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
105.04840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL

$$$$


name: FBR
definition_checksum: 855fb1c19f085547bb88d0ba0e4e7ac5
format: sdf
definition:
FBR
  Mrv0541 02241213382D          

 20 22  0  0  0  0            999 V2000
    3.1412   -0.9430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9482   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -2.7822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4383   -2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834   -3.1253    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8863   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0613   -1.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -2.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -2.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4473   -1.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9994   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8063   -0.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4738   -0.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6997    0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8712    1.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07757

> <SMILES>
CCCC[C@]12CC3=CC(O)=CC=C3C1=C(Br)C(=O)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H19BrO2/c1-2-3-7-17-8-6-14(20)16(18)15(17)13-5-4-12(19)9-11(13)10-17/h4-5,9,19H,2-3,6-8,10H2,1H3/t17-/m0/s1

> <INCHI_KEY>
InChIKey=FTEBGBCQCYMDPH-KRWDZBQOSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.77290088031113

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
334.056842499

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H19BrO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9aS)-4-bromo-9a-butyl-7-hydroxy-2,3,9,9a-tetrahydro-1H-fluoren-3-one

> <ALOGPS_LOGP>
5.10

> <JCHEM_LOGP>
4.777910309

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MASS>
335.236

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.08532414259929

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.933883816882854

> <JCHEM_PKA_STRONGEST_BASIC>
-6.132287624207154

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.77260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9aS)-4-bromo-9a-butyl-7-hydroxy-2,9-dihydro-1H-fluoren-3-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07757

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(9aS)-4-bromo-9a-butyl-7-hydroxy-1,2,9,9a-tetrahydro-3H-fluoren-3-one

$$$$


name: FC2
definition_checksum: 20b222d88d4f33a2d4b8c69951c1394c
format: sdf
definition:
FC2
  Mrv0541 02241213382D          

 16 17  0  0  0  0            999 V2000
    0.7406   -0.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4857   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706   -2.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -2.9442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393   -1.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5942   -0.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732   -0.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911   -2.1043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6413    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0732    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    1.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7877    0.9839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.5714    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5021    2.2214    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  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
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07758

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H6Cl2O3/c12-6-1-2-8(13)7(5-6)9-3-4-10(16-9)11(14)15/h1-5H,(H,14,15)

> <INCHI_KEY>
InChIKey=ATAZLMGGQQLRBC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.514121244918556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
255.969399472

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H6Cl2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2,5-dichlorophenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.466391206333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MASS>
257.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1316038393772927

> <JCHEM_PKA_STRONGEST_BASIC>
-4.749655998850531

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
60.3284

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,5-dichlorophenyl)furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07758

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2,5-DICHLOROPHENYL)-2-FUROIC ACID

$$$$


name: FC3
definition_checksum: 8096b55aaf6b89127aff057eafd3fdd6
format: sdf
definition:
FC3
  Mrv0541 02241213382D          

 18 19  0  0  0  0            999 V2000
    0.6727   -1.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177   -1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9026   -2.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671   -3.2126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4073   -1.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6622   -1.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052   -0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7231   -2.3726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7092    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    1.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    1.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7197    0.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -0.1094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8362    1.0176    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0112   -0.4114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  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
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07759

> <SMILES>
OC(=O)C1=CC=C(O1)C1=CC=CC=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)

> <INCHI_KEY>
InChIKey=IJPNRBZMRINMMR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.353077102149275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
256.034728705

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H7F3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
3.136150335333333

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MASS>
256.1774

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.133614549876836

> <JCHEM_PKA_STRONGEST_BASIC>
-4.715836213663925

> <JCHEM_POLAR_SURFACE_AREA>
50.440000000000005

> <JCHEM_REFRACTIVITY>
56.6925

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07759

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[2-(TRIFLUOROMETHYL)PHENYL]-2-FUROIC ACID

$$$$


name: FCF
definition_checksum: 16e2a28d66c0ea5c5c69ebc1c1d1fd87
format: sdf
definition:
FCF
  Mrv0541 02241213382D          

 25 26  0  0  0  0            999 V2000
   -4.1044    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    2.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    3.2887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    2.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1044    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6754    0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    0.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610   -0.4238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2465   -0.8363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5320   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1824   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8969   -0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114   -0.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -1.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -0.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1837   -0.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4693   -1.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548   -2.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  4  7  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  9  2  0  0  0  0
  8  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 18  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 21  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07760

> <SMILES>
OC(=O)C1=CC=CC(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+

> <INCHI_KEY>
InChIKey=TUYDQQMKXSQIQG-GONBZBRSSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
34.107735490640536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.0913342

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14N4O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.1949467160514753

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MASS>
346.2949

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.590184444202151

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.013039203063668

> <JCHEM_PKA_STRONGEST_BASIC>
2.9812138355992572

> <JCHEM_POLAR_SURFACE_AREA>
138.68

> <JCHEM_REFRACTIVITY>
86.8864

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1E,7E)-8-(2,6-dioxo-1,3-dihydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07760

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid

$$$$


name: FCP
definition_checksum: a94056ecfb084413aa45d2eaad09ddd9
format: sdf
definition:
FCP
  Mrv0541 02241213382D          

 31 33  0  0  0  0            999 V2000
   -0.0729   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2163    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0729    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9308   -0.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018   -0.2590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453    0.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7874    0.9785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6416   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0705   -0.6715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7850   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    0.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597    0.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742   -0.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0742    1.8035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6453   -0.6715    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.6715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2139   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -0.6715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -0.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9284   -1.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -1.4965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4995   -0.0876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 14  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  5 10  1  0  0  0  0
  5 12  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
  8  9  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 12 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  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
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  6  0  0  0
 25 31  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07761

> <SMILES>
[H][C@](O)(COC1=CC=C(NC2=NC=NC(NC3=C(F)C=CC=C3F)=C2)C=C1)CN(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m1/s1

> <INCHI_KEY>
InChIKey=ZVSBKYYVBCKDBO-OAHLLOKOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82561750767087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
415.181981415

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23F2N5O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-N-(2,6-difluorophenyl)-6-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.634544254

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MASS>
415.4364

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.080721046854752

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.326036805905614

> <JCHEM_PKA_STRONGEST_BASIC>
8.697668829975262

> <JCHEM_POLAR_SURFACE_AREA>
82.54

> <JCHEM_REFRACTIVITY>
111.19929999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-N-(2,6-difluorophenyl)-6-N-{4-[(2R)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}pyrimidine-4,6-diamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-1-[4-({6-[(2,6-DIFLUOROPHENYL)AMINO]PYRIMIDIN-4-YL}AMINO)PHENOXY]-3-(DIMETHYLAMINO)PROPAN-2-OL

$$$$


name: FDI
definition_checksum: 6f9b1b7f3440a61e9786e27a5cc4a6ec
format: sdf
definition:
FDI
  Mrv0541 02241213382D          

 21 21  0  0  0  0            999 V2000
   -1.4283    1.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    0.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1427    1.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717    0.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572   -0.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    0.0121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -1.2254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152   -2.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296   -0.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1441   -1.2254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    1.6621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7152    2.8996    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
  2 18  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07762

> <SMILES>
CCC(CC)C(=O)NC1=CC(=CC=C1NC(C)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20N2O4/c1-4-10(5-2)14(19)17-13-8-11(15(20)21)6-7-12(13)16-9(3)18/h6-8,10H,4-5H2,1-3H3,(H,16,18)(H,17,19)(H,20,21)

> <INCHI_KEY>
InChIKey=USKXJFHTBQWXCS-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
31.140926476643244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
292.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H20N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-acetamido-3-(2-ethylbutanamido)benzoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
2.2389089139999996

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
292.3303

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.687307437991958

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.02342121940109

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2964866219138416

> <JCHEM_POLAR_SURFACE_AREA>
95.5

> <JCHEM_REFRACTIVITY>
81.44359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-acetamido-3-(2-ethylbutanamido)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(N-ACETYLAMINO)-3-[N-(2-ETHYLBUTANOYLAMINO)]BENZOIC ACID

$$$$


name: FDN
definition_checksum: 846665971639ba4a0e903030512df5cd
format: sdf
definition:
FDN
  Mrv0541 02241213382D          

 23 25  0  0  0  0            999 V2000
    0.3443    1.8972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512    1.7257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5102    2.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0623    2.7803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2132    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8541    0.3280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3021    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5216   -0.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2666   -0.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516   -1.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416   -0.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    0.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8638   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1692   -2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5047   -1.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0198   -0.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1993   -0.7691    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
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  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
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  9 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07763

> <SMILES>
C[C@]1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H12F2N2O3/c1-16(12-8-7-10(17)9-13(12)18)14(21)20(15(22)23-16)19-11-5-3-2-4-6-11/h2-9,19H,1H3/t16-/m0/s1

> <INCHI_KEY>
InChIKey=OZZFJGCAYWBVBI-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
28.42598629175497

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
318.08159867

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H12F2N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.035742378

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MASS>
318.2749

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.256765177854898

> <JCHEM_PKA_STRONGEST_BASIC>
-9.411602248634082

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
78.28090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-(2,4-difluorophenyl)-5-methyl-3-(phenylamino)-1,3-oxazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07763

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(5S)-3-ANILINO-5-(2,4-DIFLUOROPHENYL)-5-METHYL-1,3-OXAZOLIDINE-2,4-DIONE

$$$$


name: FDS
definition_checksum: aea2942665423d4f583bf62cf102be26
format: sdf
definition:
FDS
  Mrv0541 02241213382D          

 25 28  0  0  0  0            999 V2000
   -2.0448    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275    1.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    1.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9565    1.5592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2420    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5275   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448    0.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -0.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131   -2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0986   -2.5658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
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 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07764

> <SMILES>
OC(=O)C1=CC=CC=C1C1C2=CC=C(O)C=C2OC2=C1C=CC(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H14O5/c21-11-5-7-15-17(9-11)25-18-10-12(22)6-8-16(18)19(15)13-3-1-2-4-14(13)20(23)24/h1-10,19,21-22H,(H,23,24)

> <INCHI_KEY>
InChIKey=MURGITYSBWUQTI-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
33.883472223036506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
334.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
4.063356543666667

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MASS>
334.3222

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.845442475403734

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.887326225136982

> <JCHEM_PKA_STRONGEST_BASIC>
-6.0043775922061515

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
91.83959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fluorescin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07764

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FLUORESCIN

$$$$


name: FE1
definition_checksum: dcfbc47439eeb759c61620905317e0fa
format: sdf
definition:
FE1
  Mrv0541 02241213382D          

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   -1.9470   -2.1943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3760   -1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0904   -0.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8049    0.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5194   -0.1318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  2  0  0  0  0
 25 26  1  0  0  0  0
 25 32  2  0  0  0  0
 26 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07765

> <SMILES>
COC(=O)C1CCN(CC1)C(=O)C1=CC=C(C=C1)N(C)CC1=NC2=C(N)N=C(N)N=C2N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)

> <INCHI_KEY>
InChIKey=UKCFUFHREWUXJJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
47.88993837360347

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
450.212786738

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26N8O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.7469502013333338

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MASS>
450.4936

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.65796136426236

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.865532004676147

> <JCHEM_PKA_STRONGEST_BASIC>
3.001269730031045

> <JCHEM_POLAR_SURFACE_AREA>
153.45

> <JCHEM_REFRACTIVITY>
125.8896

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07765

> <DRUG_GROUPS>
experimental

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

$$$$


name: FEF
definition_checksum: a9e24a77a881c5964a206b143c5d4b25
format: sdf
definition:
FEF
  Mrv0541 02241213382D          

 28 31  0  0  0  0            999 V2000
   25.0724   35.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0724   34.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7399   33.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4849   32.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8974   32.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4849   31.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6599   31.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2474   32.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6599   32.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4050   33.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5245   34.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1919   33.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8594   34.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6664   33.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2184   34.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9635   35.2493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1565   35.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6044   34.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7794   34.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.1919   32.7132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.9064   32.3007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6209   32.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3354   32.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0498   32.7132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.0498   33.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7643   32.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4788   32.7132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5441   33.0052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  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  1  1  0  0  0
 24 26  1  0  0  0  0
 24 28  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07766

> <SMILES>
[H][C@](O)(CO)CCO\N=C1\C(\NC2=CC=CC=C\12)=C1\C(=O)NC2=C1C=CC=C2

> <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/h1-8,12,21,24-25H,9-11H2,(H,22,26)/b19-17-,23-18+/t12-/m1/s1

> <INCHI_KEY>
InChIKey=RKUMZEVCWKZXFV-YOCZKUTFSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.330549232808174

> <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-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-2,3-dihydro-1H-indol-2-ylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
0.9118302886666667

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MASS>
365.3826

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.162872483099186

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.689477872129764

> <JCHEM_PKA_STRONGEST_BASIC>
6.845853815169008

> <JCHEM_POLAR_SURFACE_AREA>
103.18

> <JCHEM_REFRACTIVITY>
104.4196

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3E)-3-{[(3R)-3,4-dihydroxybutoxy]imino}-1H-indol-2-ylidene]-1H-indol-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07766

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2Z,3E)-2,3'-BIINDOLE-2',3(1H,1'H)-DIONE 3-{O-[(3R)-3,4-DIHYDROXYBUTYL]OXIME}

$$$$


name: FER
definition_checksum: d79f9d2e2ee98b2275f533c69536c58d
format: sdf
definition:
FER
  Mrv0541 02241213382D          

 14 14  0  0  0  0            999 V2000
    1.3416    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    0.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874    0.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0874   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3416    1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5163   -0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -1.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2308   -1.8730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9453   -0.6355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271    1.4270    0.0000 O   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
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7 14  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07767

> <SMILES>
COC1=CC(\C=C\C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+

> <INCHI_KEY>
InChIKey=KSEBMYQBYZTDHS-HWKANZROSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.29185676701053

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.057908808

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H10O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.6748496726666668

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MASS>
194.184

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.982312921511172

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7673485922827705

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89396153310966

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
51.504000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ferulic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07767

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-HYDROXY-3-METHOXYPHENYL)-2-PROPENOIC ACID

$$$$


name: FFA
definition_checksum: 796c4c4ba6fe7df3852c2f6de5491395
format: sdf
definition:
FFA
  Mrv0541 02241213382D          

 25 28  0  0  0  0            999 V2000
    1.2595   -1.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0716   -1.3578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7277   -0.8723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0844   -1.0175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6163   -0.3868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3360    0.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4762    0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1769   -1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.5320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7087   -1.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0797   -0.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7625   -0.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5332   -1.2811    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0685   -2.0503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474   -1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1640   -0.4367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1166   -1.5657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9927    0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2885    0.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852   -1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  1  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  6  0  0  0
  8 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  1  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  6  0  0  0
 14 17  1  0  0  0  0
 14 18  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  6  0  0  0
 17 25  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07768

> <SMILES>
[H][C@@]1(O)CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1

> <INCHI_KEY>
InChIKey=MUMGGOZAMZWBJJ-KZYORJDKSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
33.80270366404752

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
288.20893014

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H28O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.365423297666668

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MASS>
288.4244

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208106928

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.08686012168563

> <JCHEM_PKA_STRONGEST_BASIC>
-0.883941123357545

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
84.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
epitestosterone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07768

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(10ALPHA,13ALPHA,14BETA,17ALPHA)-17-HYDROXYANDROST-4-EN-3-ONE

$$$$


name: FHM
definition_checksum: c508da01750677fac031fb76c7bc3bd2
format: sdf
definition:
FHM
  Mrv0541 02241213382D          

 28 29  0  0  0  0            999 V2000
   -2.0800   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -1.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234   -1.8679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5089   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7944   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3655   -0.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6510   -0.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634   -0.2179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4759   -0.9323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491    0.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779    1.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924   -0.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -0.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    1.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3503    1.4321    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.3503    2.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    1.0196    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9213    1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213    3.0821    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463    2.2571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    2.2571    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  CHG  2  21   1  23  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07769

> <SMILES>
C[C@](O)(COC1=CC=C(F)C=C1)C(=O)NC1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=KJMFOTCDISOHDX-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.20363386683881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.083884388

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H14F4N2O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
3.6430145253333324

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MASS>
402.2971

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.150247050836224

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.772007485822067

> <JCHEM_PKA_STRONGEST_BASIC>
-4.03673235793321

> <JCHEM_POLAR_SURFACE_AREA>
104.38

> <JCHEM_REFRACTIVITY>
91.14880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07769

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

$$$$


name: FIH
definition_checksum: 5be8aad2a21e1209121ea367439b4d69
format: sdf
definition:
FIH
  Mrv0541 02241213382D          

 26 28  0  0  0  0            999 V2000
   -2.0893   -1.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098   -1.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2453   -0.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7604   -0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9399   -0.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044   -0.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751    1.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6300    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    0.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7099    1.3589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947   -2.0954    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    2.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7570    3.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280    3.0814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    1.6139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0227    1.0619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642   -0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6358    0.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204    0.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0773   -0.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4750   -1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.4488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5747    1.6749    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
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  2  0  0  0  0
 18 19  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07770

> <SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NC1=C(SC(=C1)C1=CC=C(F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)

> <INCHI_KEY>
InChIKey=DJPFUQBNQLKCAB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.88113283102288

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
391.034827526

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H14FNO4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4-fluorophenyl)-3-[(4-methylbenzene)sulfonamido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
4.331430155333333

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MASS>
391.436

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.4411243245997625

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.822745944839975

> <JCHEM_PKA_STRONGEST_BASIC>
-9.00405963121479

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
97.21419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(4-fluorophenyl)-3-(4-methylbenzenesulfonamido)thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07770

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(4-FLUOROPHENYL)-3-{[(4-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID

$$$$


name: FII
definition_checksum: 11ba8c78cd4ecab8760b2c9f1606c72a
format: sdf
definition:
FII
  Mrv0541 02241213382D          

 24 23  0  0  0  0            999 V2000
   -3.4211    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    3.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7066    2.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    2.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    1.3961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    0.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -0.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -1.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -1.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1512   -2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -2.3164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947   -2.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -1.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236   -2.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381   -2.3164    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -1.9039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506   -3.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0256   -1.6019    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07771

> <SMILES>
CC(C)=CCC\C(C)=C\CC\C(C)=C\CONC(=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30NO5P/c1-14(2)7-5-8-15(3)9-6-10-16(4)11-12-23-18-17(19)13-24(20,21)22/h7,9,11H,5-6,8,10,12-13H2,1-4H3,(H,18,19)(H2,20,21,22)/b15-9+,16-11+

> <INCHI_KEY>
InChIKey=JAOBYUCYSAOLHS-XGGJEREUSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.38611634028433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
359.186159587

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H30NO5P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.605914214666667

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
359.3976

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.012034144016355

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6571814970816128

> <JCHEM_PKA_STRONGEST_BASIC>
-4.640216078863027

> <JCHEM_POLAR_SURFACE_AREA>
95.86

> <JCHEM_REFRACTIVITY>
98.42649999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy}carbamoyl)methylphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07771

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(3,7,11-TRIMETHYL-DODECA-2,6,10-TRIENYLOXYCARBAMOYL)-METHYL]-PHOSPHONIC ACID

$$$$


name: FIN
definition_checksum: 7ba8ac141227a6778e2d8bf8576d6434
format: sdf
definition:
FIN
  Mrv0541 02241213382D          

 27 28  0  0  0  0            999 V2000
   -0.1746    2.0692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    3.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    3.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    2.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    4.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    4.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    1.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    0.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -1.2308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9996   -1.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -1.2308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -2.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5398   -2.4683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5398   -3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -3.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746   -3.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -2.0558    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -2.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -1.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9688   -1.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0341   -2.7603    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  6  0  0  0
 19 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  1  1  0  0  0
 20 21  1  0  0  0  0
 20 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>
DB07772

> <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-/m1/s1

> <INCHI_KEY>
InChIKey=BZVYQWLRCHLAGK-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.11532520308063

> <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>
[(1R)-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>
112.93000000000002

> <JCHEM_REFRACTIVITY>
98.92279999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.61e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07772

> <DRUG_GROUPS>
experimental

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

$$$$


name: FIP
definition_checksum: 96efa1a79c5f5f94034e61f994b85daf
format: sdf
definition:
FIP
  Mrv0541 02241213382D          

 18 19  0  0  0  0            999 V2000
   -0.7824   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5361    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -0.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7910    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8687   -1.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6756   -1.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951   -0.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5980    1.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8529    1.8180    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0680    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6465   -0.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.1542    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.5044    0.5667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024   -0.5603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774    0.8687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755   -0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07773

> <SMILES>
OP(O)(=O)OCCCC1=CNC2=C1C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C11H13FNO4P/c12-9-3-4-11-10(6-9)8(7-13-11)2-1-5-17-18(14,15)16/h3-4,6-7,13H,1-2,5H2,(H2,14,15,16)

> <INCHI_KEY>
InChIKey=YVYGGBFCYXRNKM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.799280255274297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
273.056622626

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H13FNO4P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(5-fluoro-1H-indol-3-yl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
2.057023816666667

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MASS>
273.1974

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.818938999906411

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.795715340530605

> <JCHEM_POLAR_SURFACE_AREA>
82.55000000000001

> <JCHEM_REFRACTIVITY>
64.4057

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-fluoro-1H-indol-3-yl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07773

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-FLUOROINDOLE PROPANOL PHOSPHATE

$$$$


name: FL9
definition_checksum: 4b1224ee5b68488e1f6e2832b7ae84da
format: sdf
definition:
FL9
  Mrv0541 02241213382D          

 23 25  0  0  0  0            999 V2000
   -0.3485    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    1.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    1.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355   -0.2337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9210    0.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735    0.5913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110   -0.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1735   -2.2666    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6485   -0.8376    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1364   -0.0761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185    2.0434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6355    2.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0644   -0.2337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -0.8376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -2.2666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  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
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07775

> <SMILES>
OC1=CC(O)=C2C(=O)\C(OC2=C1)=C\C1=C(O)C(Br)=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H8Br2O6/c16-7-1-5(13(20)12(17)14(7)21)2-10-15(22)11-8(19)3-6(18)4-9(11)23-10/h1-4,18-21H/b10-2-

> <INCHI_KEY>
InChIKey=BRPKBUNFOZFULQ-SGAXSIHGSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.90288935150066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
441.868763282

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H8Br2O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-2,3-dihydro-1-benzofuran-3-one

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.175518280333333

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MASS>
444.028

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.441051256710066

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.175006933249569

> <JCHEM_PKA_STRONGEST_BASIC>
-5.193811749517036

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
90.21550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-2-[(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4,6-dihydroxy-1-benzofuran-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07775

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3',5'-DIBROMO-2',4,4',6'-TETRAHYDROXY AURONE

$$$$


name: FLN
definition_checksum: 0b5be965fdd67c1e69200bcb91996789
format: sdf
definition:
FLN
  Mrv0541 02241213382D          

 17 19  0  0  0  0            999 V2000
    0.4953   -0.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2192    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337   -1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481   -1.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -1.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3626   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6481    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.1727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242    1.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6387    0.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  2  0  0  0  0
  3  4  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  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 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07776

> <SMILES>
O=C1C=C(OC2=CC=CC=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

> <INCHI_KEY>
InChIKey=VHBFFQKBGNRLFZ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.791094833974405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
222.068079564

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
2.9673850986666666

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MASS>
222.2387

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.633052185880715

> <JCHEM_PKA_STRONGEST_BASIC>
-5.361353235038939

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
66.97120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flavone

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07776

> <DRUG_GROUPS>
experimental

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

$$$$


name: FMX
definition_checksum: 9c1159e881885c3e6cc9ee842dbae2c0
format: sdf
definition:
FMX
  Mrv0541 02241213382D          

 28 31  0  0  0  0            999 V2000
    1.8110   -0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263   -1.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7714   -1.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563   -2.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9208   -3.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0701   -4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2497   -4.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2353   -4.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -3.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536   -1.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3085   -1.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5385   -2.4565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589   -0.5196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7639    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0461    0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    0.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8561    1.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0311    1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739    0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611    2.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8411    3.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2461    3.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262    4.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0012    4.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4038    3.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162    3.0569    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 14  1  0  0  0  0
  3  4  1  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  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  1  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07778

> <SMILES>
C[C@]1(OC(=O)N(NC2=CC=CC=C2)C1=O)C1=CC=C(OC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H18N2O4/c1-22(16-12-14-19(15-13-16)27-18-10-6-3-7-11-18)20(25)24(21(26)28-22)23-17-8-4-2-5-9-17/h2-15,23H,1H3/t22-/m0/s1

> <INCHI_KEY>
InChIKey=PCCSBWNGDMYFCW-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.339983735066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
374.126657074

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H18N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione

> <ALOGPS_LOGP>
4.81

> <JCHEM_LOGP>
5.250625688333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MASS>
374.3893

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.257103833649683

> <JCHEM_PKA_STRONGEST_BASIC>
-8.703597858245281

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
104.08890000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-5-methyl-5-(4-phenoxyphenyl)-3-(phenylamino)-1,3-oxazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07778

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FAMOXADONE

$$$$


name: FPB
definition_checksum: 3ba22911580cd20620a6b40bff1682e0
format: sdf
definition:
FPB
  Mrv0541 02241213382D          

 30 32  0  0  0  0            999 V2000
    0.5434   -0.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2579    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9724    0.4622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9724   -0.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6868    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    0.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158    1.6997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    0.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   -0.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -0.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710    0.8747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9247    0.5391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4768    1.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0643    1.8667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0962   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8809   -0.5228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4393   -1.8818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7932   -2.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -2.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2347   -1.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501   -1.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4667    0.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709    0.1716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 29  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  6  0  0  0
 15 30  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07779

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26FN3O2/c23-20-11-5-4-9-17(20)13-18(24)14-21(27)26-12-6-10-19(26)15-25-22(28)16-7-2-1-3-8-16/h1-5,7-9,11,18-19H,6,10,12-15,24H2,(H,25,28)/t18-,19+/m1/s1

> <INCHI_KEY>
InChIKey=ANQHSFFUNMTTRS-MOPGFXCFSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.871762230217676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
383.200905296

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H26FN3O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.287151795

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
383.4591

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.987204327677166

> <JCHEM_PKA_STRONGEST_BASIC>
8.813764808040672

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
106.84790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07779

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({(2S)-1-[(3R)-3-AMINO-4-(2-FLUOROPHENYL)BUTANOYL]PYRROLIDIN-2-YL}METHYL)BENZAMIDE

$$$$


name: FPP
definition_checksum: 1d84615cecb31765d676274a1d968a4c
format: sdf
definition:
FPP
  Mrv0541 02241213382D          

 24 23  0  0  0  0            999 V2000
    1.0847   -2.8186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7991   -2.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -2.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -1.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -1.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443   -0.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    1.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    2.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4877    3.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2022    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732    3.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5136   -2.8186    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.1011   -3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -2.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2281   -3.2311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425   -2.8186    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -2.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3550   -3.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5300   -2.1041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
 17  2  1  1  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  6  0  0  0
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 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07780

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H28O7P2/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-21-24(19,20)22-23(16,17)18/h7,9,11H,5-6,8,10,12H2,1-4H3,(H,19,20)(H2,16,17,18)/b14-9+,15-11+

> <INCHI_KEY>
InChIKey=VWFJDQUYCIWHTN-YFVJMOTDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.92216264514213

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
382.131026274

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H28O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
3.6167330606666663

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
382.3261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.73049999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl]oxyphosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07780

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
FARNESYL DIPHOSPHATE

$$$$


name: FPT
definition_checksum: 95451bdb829beb98c33df8e63a465de1
format: sdf
definition:
FPT
  Mrv0541 02241213382D          

 24 25  0  0  0  0            999 V2000
   -2.9491    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.8831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -0.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -1.1794    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
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07781

> <SMILES>
CCOC1=C(F)C(CCNC(=S)NC2=NC=C(C=C2)C#N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)

> <INCHI_KEY>
InChIKey=PQSCCWFMTRVFDA-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.229527582470496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
345.105959054

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H16FN5OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.390961533333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MASS>
345.395

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.31426879765563

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.859379766374238

> <JCHEM_PKA_STRONGEST_BASIC>
3.674759630702315

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
94.42459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-cyanopyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07781

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA

$$$$


name: FQP
definition_checksum: 992e54350cadf463ee77ef841a03b321
format: sdf
definition:
FQP
  Mrv0541 02241213382D          

 21 21  0  0  0  0            999 V2000
   -1.3261   -1.2727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7550   -1.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0405   -0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3261    1.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116   -0.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    0.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5318    0.3773    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.8174   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9443   -0.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2463    0.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    0.3773    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -0.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3733    1.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4695   -1.6852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.5583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3425   -1.9872    0.0000 F   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
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07782

> <SMILES>
NC1=NC(=NC=C1CO[P@@](O)(=O)OP(O)(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)

> <INCHI_KEY>
InChIKey=UKNJCTHTCAKKNG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
23.86504580381889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
352.978957264

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H8F3N3O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[({[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
-0.2356550879338225

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MASS>
353.0864

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1876866805382815

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8999162593453196

> <JCHEM_PKA_STRONGEST_BASIC>
1.207289268928591

> <JCHEM_POLAR_SURFACE_AREA>
165.09

> <JCHEM_REFRACTIVITY>
61.9325

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{[4-amino-2-(trifluoromethyl)pyrimidin-5-yl]methoxy(hydroxy)phosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07782

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-AMINO-2-TRIFLUOROMETHYL-5-HYDROXYMETHYLPYRIMIDINE PYROPHOSPHATE

$$$$


name: FR4
definition_checksum: 949b1d7f2459988ce0f6180eab897f1c
format: sdf
definition:
FR4
  Mrv0541 02241213382D          

 34 37  0  0  0  0            999 V2000
   -3.3771    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0416    0.4558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547   -0.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3691    0.3163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    1.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    1.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5566    1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4947    2.5209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    0.2843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6826    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8756    0.7258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1727   -0.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -1.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4027   -2.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1331   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -2.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -2.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -1.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5813   -1.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -1.2989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103   -0.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2958   -0.0614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247   -0.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    0.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4392    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1537    2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    2.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8682    1.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4151    0.8396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  1  1  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  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  6  0  0  0
 10 11  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 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 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
 21 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
 26 27  1  0  0  0  0
 27 29  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>
DB07783

> <SMILES>
[H][C@](CO)(CCN1C=CC2=C1C=C(NC(=O)CCC1=CC=CC=C1)C=C2)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N5O3/c26-25(33)22-15-30(17-27-22)21(16-31)11-13-29-12-10-19-7-8-20(14-23(19)29)28-24(32)9-6-18-4-2-1-3-5-18/h1-5,7-8,10,12,14-15,17,21,31H,6,9,11,13,16H2,(H2,26,33)(H,28,32)/t21-/m1/s1

> <INCHI_KEY>
InChIKey=GUYYFMCFEPDDFL-OAQYLSRUSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
48.161387772723586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
445.211389755

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H27N5O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)-1H-indol-1-yl]butan-2-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.88

> <JCHEM_LOGP>
2.3853450589999996

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
445.5136

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.12449046348949

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.539274821255159

> <JCHEM_PKA_STRONGEST_BASIC>
3.5297658581480755

> <JCHEM_POLAR_SURFACE_AREA>
115.16999999999999

> <JCHEM_REFRACTIVITY>
127.70190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(2R)-1-hydroxy-4-[6-(3-phenylpropanamido)indol-1-yl]butan-2-yl]imidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07783

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((1R)-1-(HYDROXYMETHYL)-3-{6-[(3-PHENYLPROPANOYL)AMINO]-1H-INDOL-1-YL}PROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

$$$$


name: FRA
definition_checksum: c16ff8a7d5a9dcd99376bd25fb01a15b
format: sdf
definition:
FRA
  Mrv0541 02241213392D          

 34 37  0  0  0  0            999 V2000
    4.3434    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5345    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9899    2.1599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2701    0.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4611    0.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8432    0.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1075    1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    0.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3104   -0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473   -0.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2916    0.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5722    0.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664   -1.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    1.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133   -0.0301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7176   -0.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8248    0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9833    1.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7386    0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0210    0.5533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1333   -0.3856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -0.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6781   -2.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9234   -2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4054   -3.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4105   -3.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7075   -3.9534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -0.9961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7146   -0.1355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5081    0.5166    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  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
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  1  0  0  0
 14 15  1  0  0  0  0
 14 23  1  0  0  0  0
 14 33  1  1  0  0  0
 15 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  6  0  0  0
 19 20  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07784

> <SMILES>
[H][C@]12C(=O)N(C(=O)[C@@]1([H])[C@@]1(CC[C@@]2([H])CC1)NC(=O)OCC(O)=O)C1=CC=C(NC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O7/c1-11(25)22-13-2-4-14(5-3-13)24-18(28)16-12-6-8-21(9-7-12,17(16)19(24)29)23-20(30)31-10-15(26)27/h2-5,12,16-17H,6-10H2,1H3,(H,22,25)(H,23,30)(H,26,27)/t12-,16-,17+,21-/m1/s1

> <INCHI_KEY>
InChIKey=WBCOLMYVEBTZOA-OKRSVSQCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
42.89396779184311

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
429.153600105

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H23N3O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.3975090803333326

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MASS>
429.4232

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.603951527142637

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.472141419966294

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1452427878521685

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
106.00009999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({[(2R,6R,7R)-4-(4-acetamidophenyl)-3,5-dioxo-4-azatricyclo[5.2.2.0^{2,6}]undecan-1-yl]carbamoyl}oxy)acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07784

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(4-ACETYLAMINO-PHENYL)-3,5-DIOXO-4-AZA-TRICYCLO[5.2.2.0 2,6]UNDEC-1-YLCARBAMOYLOXY]-ACETIC ACID

$$$$


name: FRC
definition_checksum: b8c9cec132bc2193ae380c1781587005
format: sdf
definition:
FRC
  Mrv0541 02241213392D          

 27 29  0  0  0  0            999 V2000
   -1.0318    2.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    1.4095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1878    1.4957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    2.3027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448    2.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5586    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2261    4.0206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8049    3.8713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9548    0.6950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3673   -0.0194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9548   -0.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2827   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -0.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -2.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -2.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452   -0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5202   -0.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -1.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5387    0.6950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  9  2  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  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  1  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 27  1  6  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07785

> <SMILES>
[H][C@@](C)(O)[C@@]([H])(CCOC1=CC2=C(C=CC=C2)C=C1)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3/c1-13(23)18(22-11-17(19(20)24)21-12-22)8-9-25-16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-13,18,23H,8-9H2,1H3,(H2,20,24)/t13-,18+/m0/s1

> <INCHI_KEY>
InChIKey=UYAJDVNLQJVRHD-SCLBCKFNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33497197353143

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
339.158291553

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.7946686639999998

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
339.3883

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.877916561338388

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.880736503512765

> <JCHEM_PKA_STRONGEST_BASIC>
3.5274078162454323

> <JCHEM_POLAR_SURFACE_AREA>
90.37

> <JCHEM_REFRACTIVITY>
94.86500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3R,4S)-4-hydroxy-1-(naphthalen-2-yloxy)pentan-3-yl]imidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07785

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{(1R,2S)-2-HYDROXY-1-[2-(2-NAPHTHYLOXY)ETHYL]PROPYL}-1H-IMIDAZONE-4-CARBOXAMIDE

$$$$


name: FRL
definition_checksum: b58ed4ca844d9b80bd3874ddedae1da6
format: sdf
definition:
FRL
  Mrv0541 02241213392D          

 32 35  0  0  0  0            999 V2000
   -2.3610   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -1.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235   -1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610   -2.5847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7735   -1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5985   -1.8703    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2985   -1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -2.5377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1864   -1.2028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -2.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000   -1.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -1.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6855   -0.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    0.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711    1.0172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6855    1.4297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6855    2.2547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    1.4297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4000    1.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0491    1.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6366    2.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    2.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9722    3.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927    3.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4873    3.8429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.7253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1798    1.7217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  1  0  0  0
 19 31  1  1  0  0  0
 20 21  1  1  0  0  0
 20 23  1  0  0  0  0
 20 32  1  6  0  0  0
 22 24  1  0  0  0  0
 22 27  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
 26 28  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>
DB07786

> <SMILES>
[H][C@@](C)(O)[C@]([H])(CCC1=CC=CC2=C1OC(=N2)C1=CC=C(Cl)C=C1)N1C=NC(=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN4O3/c1-13(28)19(27-11-18(21(24)29)25-12-27)10-7-14-3-2-4-17-20(14)30-22(26-17)15-5-8-16(23)9-6-15/h2-6,8-9,11-13,19,28H,7,10H2,1H3,(H2,24,29)/t13-,19-/m0/s1

> <INCHI_KEY>
InChIKey=SMFRBBHLVBWHGB-DJJJIMSYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
43.93854632468029

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
424.130218265

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21ClN4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]-1H-imidazole-4-carboxamide

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.534320065

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MASS>
424.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.880361369956688

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.881193793635038

> <JCHEM_PKA_STRONGEST_BASIC>
3.528594887605764

> <JCHEM_POLAR_SURFACE_AREA>
107.17

> <JCHEM_REFRACTIVITY>
123.53729999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3S,4S)-1-[2-(4-chlorophenyl)-1,3-benzoxazol-7-yl]-4-hydroxypentan-3-yl]imidazole-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07786

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-((1R,2S)-1-{2-[2-(4-CHLOROPHENYL)-1,3-BENZOXAZOL-7-YL]ETHYL}-2-HYDROXYPROPYL)-1H-IMIDAZOLE-4-CARBOXAMIDE

$$$$


name: FRQ
definition_checksum: 2bdbb27c6439e9965c75480e71300ea7
format: sdf
definition:
FRQ
  Mrv0541 02241213392D          

 29 32  0  0  0  0            999 V2000
   -2.7090    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    3.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    3.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    2.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    3.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    4.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -0.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -3.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -4.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -3.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    4.9652    0.0000 F   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
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  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 17 22  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 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07787

> <SMILES>
FC1=C2C(=O)NC(=O)N(CCCCN3CCC(=CC3)C3=CC=CC=C3)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)

> <INCHI_KEY>
InChIKey=PNPFDRCIGCUCMN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82688944250669

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
393.185255232

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H24FN3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.963791433171173

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MASS>
393.454

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.362512876398737

> <JCHEM_PKA_STRONGEST_BASIC>
8.753730166331767

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
112.11910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-fluoro-1-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-3H-quinazoline-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE

$$$$


name: FRR
definition_checksum: 1e7c50dd03ed9d922ffcd2999c629515
format: sdf
definition:
FRR
  Mrv0541 02241213392D          

 29 30  0  0  0  0            999 V2000
   -2.6947    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9802    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4091    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    2.5696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1632    2.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.1429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5513   -1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -0.3179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8777    0.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    0.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632    1.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -0.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777   -1.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6947    2.1571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -0.3179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1236   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    3.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1632   -1.7268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3425   -0.6099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0569    2.8616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1  6  1  0  0  0  0
  1  2  2  0  0  0  0
  2 10  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 19  2  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  1  0  0  0
 11 26  1  6  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  6  0  0  0
 13 21  1  1  0  0  0
 13 15  1  0  0  0  0
 15 28  1  1  0  0  0
 15 22  1  6  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07788

> <SMILES>
[H][C@@]1(C)C\C=C\C(=O)[C@@]([H])(O)[C@@]([H])(O)C\C=C\C2=CC(OC)=CC(O)=C2C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3+/t11-,15+,18-/m1/s1

> <INCHI_KEY>
InChIKey=NEQZWEXWOFPKOT-RCPUWQGCSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.211561903264325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.136553058

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.571913623666666

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MASS>
362.3738

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.420991135190835

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.592829136281837

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2531687003337586

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.7688

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,8S,9S)-8,9,16-trihydroxy-14-methoxy-3-methyl-4,8,9,10-tetrahydro-3H-2-benzoxacyclotetradecine-1,7-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE

$$$$


name: FRS
definition_checksum: 6bbab2ac11cdb8283a5e5478c147d02d
format: sdf
definition:
FRS
  Mrv0541 02241213392D          

 34 37  0  0  0  0            999 V2000
   -1.8396    6.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421    4.5534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4271    5.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777    3.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7928    3.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1283    2.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4940    0.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0130   -2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9432   -3.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -3.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1981   -4.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0231   -4.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5080   -5.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001   -2.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586   -3.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.7801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -2.6051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856   -2.6051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2781   -3.9150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7976   -2.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7228   -1.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296   -0.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171   -1.1781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9790    0.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434    1.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0982    3.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    2.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9488    2.2924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1721    6.0054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5070    6.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521    5.2208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 32  2  0  0  0  0
  3 34  1  0  0  0  0
  4  5  2  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  2  0  0  0  0
  7 25  1  0  0  0  0
  7 27  1  0  0  0  0
  8 22  2  0  0  0  0
  8 23  1  0  0  0  0
  8 26  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07789

> <SMILES>
CC1=CC(NC(=O)\N=C2\NC=C(CCNC3=NC=NC(NC4=NNC=N4)=C3)S2)=C(O1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H17F3N10O2S/c1-9-4-11(14(33-9)18(19,20)21)28-16(32)30-17-23-6-10(34-17)2-3-22-12-5-13(25-7-24-12)29-15-26-8-27-31-15/h4-8H,2-3H2,1H3,(H2,23,28,30,32)(H3,22,24,25,26,27,29,31)

> <INCHI_KEY>
InChIKey=KNTGXMNWVXZIMW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
45.793493817106565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_EXACT_MASS>
494.120875143

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H17F3N10O2S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-[2-({6-[(1H-1,2,4-triazol-3-yl)amino]pyrimidin-4-yl}amino)ethyl]-2,3-dihydro-1,3-thiazol-2-ylidene]urea

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
2.1733703025503406

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MASS>
494.454

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.17411399943861

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.399229902146297

> <JCHEM_PKA_STRONGEST_BASIC>
5.569989534654646

> <JCHEM_POLAR_SURFACE_AREA>
158.03999999999996

> <JCHEM_REFRACTIVITY>
123.7109

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-3H-1,3-thiazol-2-ylidene]urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07789

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-3-[(2Z)-5-(2-{[6-(1H-1,2,4-triazol-3-ylamino)pyrimidin-4-yl]amino}ethyl)-1,3-thiazol-2(3H)-ylidene]urea

$$$$


name: FRT
definition_checksum: 09738001e3473ec98c6fba8e010d56c6
format: sdf
definition:
FRT
  Mrv0541 02241213392D          

 30 32  0  0  0  0            999 V2000
   -1.5062   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5062    0.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.6241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -0.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917    1.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    3.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3518    2.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373    1.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    3.5118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809    3.9243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4954    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2099    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9244    3.5118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6390    3.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2207   -0.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3069   -1.4339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1140   -1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5265   -0.8910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9745   -0.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8654   -2.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4496   -2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538    4.2264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4789    2.7974    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 20  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  2  0  0  0  0
 14 30  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
 20 21  1  0  0  0  0
 20 24  2  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
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07790

> <SMILES>
COCCNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N6O3S/c1-14(2)26-15(3)22-13-19(26)18-9-10-21-20(25-18)24-16-5-7-17(8-6-16)30(27,28)23-11-12-29-4/h5-10,13-14,23H,11-12H2,1-4H3,(H,21,24,25)

> <INCHI_KEY>
InChIKey=LDXLQEXLXZCYSR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
46.65780800660017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.178709418

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H26N6O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-methoxyethyl)-4-({4-[2-methyl-1-(propan-2-yl)-1H-imidazol-5-yl]pyrimidin-2-yl}amino)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
1.905909144333334

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
430.524

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.576743273237064

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.610535021221345

> <JCHEM_PKA_STRONGEST_BASIC>
6.253053464356359

> <JCHEM_POLAR_SURFACE_AREA>
111.03

> <JCHEM_REFRACTIVITY>
115.3539

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(3-isopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}-N-(2-methoxyethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07790

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-METHOXYETHYL)-4-({4-[2-METHYL-1-(1-METHYLETHYL)-1H-IMIDAZOL-5-YL]PYRIMIDIN-2-YL}AMINO)BENZENESULFONAMIDE

$$$$


name: FRV
definition_checksum: e7e5f355f7caf97e600df66ebf2deebd
format: sdf
definition:
FRV
  Mrv0541 02241213392D          

 27 30  0  0  0  0            999 V2000
    2.3275   15.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   15.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915   14.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7590   15.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   15.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   13.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   14.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6395   15.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4241   15.9781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6790   16.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167   14.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560   16.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7583   16.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   16.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9076   15.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691   16.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5537   16.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7252   15.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   16.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098   15.5525    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2549   14.7679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945   15.2975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121   15.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   16.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9298   15.2132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   16.7627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040   13.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3 27  1  0  0  0  0
  4 26  2  0  0  0  0
  4  5  1  0  0  0  0
  6 27  1  0  0  0  0
  8 14  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  2  0  0  0  0
 11  7  1  0  0  0  0
 12 16  1  0  0  0  0
 12  1  2  0  0  0  0
 13 25  1  0  0  0  0
 13 24  1  0  0  0  0
 14 13  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 23  2  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 19  2  0  0  0  0
 22 15  1  0  0  0  0
 23  1  1  0  0  0  0
 24 12  1  0  0  0  0
 25 11  2  0  0  0  0
 26 10  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07791

> <SMILES>
CNS(=O)(=O)C1=CC=C(NC2=NC(=CC=N2)C2=CN=C(C)N2C2CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N6O2S/c1-12-21-11-17(24(12)14-5-6-14)16-9-10-20-18(23-16)22-13-3-7-15(8-4-13)27(25,26)19-2/h3-4,7-11,14,19H,5-6H2,1-2H3,(H,20,22,23)

> <INCHI_KEY>
InChIKey=MZWCVBFANHIPTJ-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.8791069567537

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
384.136844604

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H20N6O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[4-(1-cyclopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-yl]amino}-N-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.6450662100000004

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MASS>
384.455

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.581768203727062

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.627200438918203

> <JCHEM_PKA_STRONGEST_BASIC>
6.249190680178641

> <JCHEM_POLAR_SURFACE_AREA>
101.8

> <JCHEM_REFRACTIVITY>
102.35419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[4-(3-cyclopropyl-2-methylimidazol-4-yl)pyrimidin-2-yl]amino}-N-methylbenzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07791

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[4-(1-CYCLOPROPYL-2-METHYL-1H-IMIDAZOL-5-YL)PYRIMIDIN-2-YL]AMINO}-N-METHYLBENZENESULFONAMIDE

$$$$


name: FRX
definition_checksum: a5ee3869360195be0cbbc42a828f31fb
format: sdf
definition:
FRX
  Mrv0541 02241213392D          

 31 34  0  0  0  0            999 V2000
    1.6973   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6973   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -3.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1263   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5552   -2.8727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -2.8727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -4.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -1.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4461   -0.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8750   -3.2852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -4.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -4.5227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5895   -4.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3432   -4.1871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -4.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4827   -5.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6758   -5.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0348   -6.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7022   -4.9717    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7884   -5.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5029   -6.2047    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -3.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
  9 10  2  0  0  0  0
 11 15  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 31  1  6  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  2  0  0  0  0
 22 26  2  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 28  1  0  0  0  0
 25 27  1  0  0  0  0
 25 26  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07792

> <SMILES>
[H][C@@]1(CC2=C(C=CC=C2)N(CC(=O)NCCO)C1=O)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=VUKPNWLGSLOHIF-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.46752688936965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
446.081553513

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19ClN4O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.2049222263333337

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MASS>
446.907

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.761303149375127

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294043406407438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0007701114387704

> <JCHEM_POLAR_SURFACE_AREA>
114.53

> <JCHEM_REFRACTIVITY>
110.62059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-3,4-dihydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07792

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

$$$$


name: FRY
definition_checksum: a091a54ba05025142d5611bbe21898e8
format: sdf
definition:
FRY
  Mrv0541 02241213392D          

 29 32  0  0  0  0            999 V2000
   -3.8339   -0.6508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6349   -1.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7212   -1.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0802   -0.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -0.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9407   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -2.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -3.5703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2229   -4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -4.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -6.8703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229   -6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -5.6328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5085   -4.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -4.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374   -3.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9205   -3.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2060   -1.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886   -2.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7476   -1.4713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483   -0.2383    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033   -0.0676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117   -3.8623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  1  0  0  0
  1  4  1  0  0  0  0
  1 26  1  0  0  0  0
  1 28  1  6  0  0  0
  2  3  2  0  0  0  0
  2 25  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6 26  1  0  0  0  0
  6 25  2  0  0  0  0
  7 23  1  0  0  0  0
  7 24  2  0  0  0  0
  8 23  1  1  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  6  0  0  0
  9 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  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>
DB07793

> <SMILES>
[H][C@@]1(Cl)SC2=NC(=CC2=C1)C(=O)N[C@@]1([H])CC2=C(C=CC=C2)N(CC(N)=O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1

> <INCHI_KEY>
InChIKey=ACSGSLPOHKRZCY-GXTWGEPZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.49722665113387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
402.055338763

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H15ClN4O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
0.6777717653333339

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MASS>
402.855

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.013957217187805

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.403107551024839

> <JCHEM_PKA_STRONGEST_BASIC>
1.4456453156486568

> <JCHEM_POLAR_SURFACE_AREA>
104.86

> <JCHEM_REFRACTIVITY>
104.00110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(3S)-1-(carbamoylmethyl)-2-oxo-3,4-dihydroquinolin-3-yl]-2-chloro-2H-thieno[2,3-b]pyrrole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07793

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

$$$$


name: FRZ
definition_checksum: 25e84108159ea6dc21d43d336d3f3328
format: sdf
definition:
FRZ
  Mrv0541 02241213392D          

 25 29  0  0  0  0            999 V2000
    3.0201    0.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7652    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582   -0.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062    0.5943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6611    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4681    1.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5457   -0.7333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6525    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1256   -1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2972   -1.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3159   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1005   -2.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2721   -1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    0.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4909    1.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764    1.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0620    1.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    0.4163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    1.0837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755    1.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5305   -0.3683    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07794

> <SMILES>
NC1=NNC2=C1C=C(N=N2)C1=C2C=CC=CN2N=C1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)

> <INCHI_KEY>
InChIKey=XVECMUKVOMUNLE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.933580700254886

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
327.123243451

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H13N7

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.8279474930000004

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MASS>
327.3427

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.469389612812773

> <JCHEM_PKA_STRONGEST_BASIC>
2.6079011114637294

> <JCHEM_POLAR_SURFACE_AREA>
97.77999999999999

> <JCHEM_REFRACTIVITY>
108.19430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-phenylpyrazolo[1,5-a]pyridin-3-yl}-1H-pyrazolo[3,4-c]pyridazin-3-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07794

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(2-PHENYLPYRAZOLO[1,5-A]PYRIDIN-3-YL)-1H-PYRAZOLO[3,4-C]PYRIDAZIN-3-AMINE

$$$$


name: FSE
definition_checksum: 2a0c1190113c5af5802798077dbb0e92
format: sdf
definition:
FSE
  Mrv0541 02241213392D          

 21 23  0  0  0  0            999 V2000
   -2.6949   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9804    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919    1.6089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5919   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    0.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515   -2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209   -0.0411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0209    1.6089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8775   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    0.3714    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  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07795

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

> <INCHI_KEY>
InChIKey=XHEFDIBZLJXQHF-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
27.63536387895101

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
286.047738052

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H10O6

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.8098647856666665

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MASS>
286.2363

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.01151180960906

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3180159570186465

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8562477265818123

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
74.88130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fisetin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07795

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,7,3',4'-TETRAHYDROXYFLAVONE

$$$$


name: FSN
definition_checksum: f3980f9dfb1011b938ddaa2322dc6f9b
format: sdf
definition:
FSN
  Mrv0541 02241213392D          

 34 38  0  0  0  0            999 V2000
   -1.6140    0.4745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3840   -0.9775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1687   -1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3402   -2.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7271   -2.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -3.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6832   -3.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8548   -4.4603    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2963   -3.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1248   -2.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7166   -2.2874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0492   -0.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7758   -0.9775    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0308   -0.1929    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.8558   -0.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1107   -0.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    0.2920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3633    1.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    2.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    2.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0778    1.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3511    4.0045    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0778    4.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041   -0.1929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1313   -1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954   -1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8836    0.5571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4845    0.3625    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 30  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  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  6  0  0  0
 16 17  1  1  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  6  0  0  0
 20 30  1  0  0  0  0
 20 33  1  1  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 30 34  1  1  0  0  0
M  CHG  1  28   1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07796

> <SMILES>
[H][C@@]12CCC[N@@]1[C@@]([H])(C1=CC=C(C=C1)C(N)=[NH2+])[C@@]1([H])C(=O)N(CC3=CC=C(F)C=C3)C(=O)[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H23FN4O2/c24-16-9-3-13(4-10-16)12-28-22(29)18-17-2-1-11-27(17)20(19(18)23(28)30)14-5-7-15(8-6-14)21(25)26/h3-10,17-20H,1-2,11-12H2,(H3,25,26)/p+1/t17-,18-,19-,20-/m0/s1

> <INCHI_KEY>
InChIKey=GJYCQHGTXMVIBG-MUGJNUQGSA-O

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.65714258349435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
407.188329237

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_FORMULA>
C23H24FN4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
({4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-decahydropyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}(amino)methylidene)azanium

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
2.0194066030000006

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
407.4607

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.93416186141588

> <JCHEM_PKA_STRONGEST_BASIC>
11.488839202672738

> <JCHEM_POLAR_SURFACE_AREA>
92.23

> <JCHEM_REFRACTIVITY>
122.1375

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({4-[(3aS,4R,8aS,8bR)-2-[(4-fluorophenyl)methyl]-1,3-dioxo-hexahydro-3aH-pyrrolo[3,4-a]pyrrolizin-4-yl]phenyl}(amino)methylidene)azanium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3ASR,4RS,8ASR,8BRS)-4-(2-(4-FLUOROBENZYL)-1,3-DIOXODEACAHYDROPYRROLO[3,4-A] PYRROLIZIN-4-YL)BENZAMIDINE

$$$$


name: FTC
definition_checksum: 603f038fbe3ac8345f47227e5493dc3c
format: sdf
definition:
FTC
  Mrv0541 02241213392D          

 23 24  0  0  0  0            999 V2000
   -3.1306    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    1.3301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    0.9176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.1449    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
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  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  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07797

> <SMILES>
CCOC1=C(F)C(CCNC(=S)NC2=NC=C(Cl)C=C2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)

> <INCHI_KEY>
InChIKey=VEBKSFPYWMOUBR-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.462150667062716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
354.071737756

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H16ClFN4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-chloropyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.1389100213333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MASS>
354.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.3145414712875

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.876838039653643

> <JCHEM_PKA_STRONGEST_BASIC>
3.67571667391088

> <JCHEM_POLAR_SURFACE_AREA>
59.07000000000001

> <JCHEM_REFRACTIVITY>
93.50779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(5-chloropyridin-2-yl)-1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]thiourea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07797

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-CHLORO-PYRIDYL]-THIOUREA

$$$$


name: FTS
definition_checksum: 3f263ba393234554e349ce01872d640e
format: sdf
definition:
FTS
  Mrv0541 02241213392D          

 23 24  0  0  0  0            999 V2000
   -0.8048   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482   -0.1183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9482    0.7067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6627    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627    1.9442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048    1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904    0.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0904   -0.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6241   -0.5308    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2116   -1.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0366    0.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3386   -0.9433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0531   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7675   -0.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4820   -0.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965   -0.1183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8945   -1.2453    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0695    0.1837    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4539    0.4147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  8  1  0  0  0  0
  5 23  1  6  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 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
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07798

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H16F4N2O2S/c14-7-11-5-9-1-2-12(6-10(9)8-18-11)22(20,21)19-4-3-13(15,16)17/h1-2,6,11,18-19H,3-5,7-8H2/t11-/m1/s1

> <INCHI_KEY>
InChIKey=BBUDQLKRZPRPFD-LLVKDONJSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.697384366944682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
340.086861276

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H16F4N2O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.6880822509999993

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MASS>
340.337

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.693692170212866

> <JCHEM_PKA_STRONGEST_BASIC>
7.212029981661301

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
73.84250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07798

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE

$$$$


name: FXA
definition_checksum: 81e39c73c084679cfb1c52b53515317b
format: sdf
definition:
FXA
  Mrv0541 02241213392D          

 33 36  0  0  0  0            999 V2000
   -0.2211    3.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -2.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -2.8675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -4.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -4.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.6700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    1.2575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -2.8675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9356   -4.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0657    2.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3512    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.4950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7802    2.9075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7953    0.9555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6203    2.3845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3 16  2  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 25  2  0  0  0  0
 13 14  2  0  0  0  0
 14 25  1  0  0  0  0
 15 27  2  0  0  0  0
 15 28  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
 19 20  1  0  0  0  0
 19 32  2  0  0  0  0
 19 33  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 28 29  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07800

> <SMILES>
ClC1=CN=C(NS(=O)(=O)C2=C(NC(=O)C3=CC=C(C=C3)N3C=CC=CC3=O)C=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H17ClN4O4S/c24-17-10-13-21(25-15-17)27-33(31,32)20-6-2-1-5-19(20)26-23(30)16-8-11-18(12-9-16)28-14-4-3-7-22(28)29/h1-15H,(H,25,27)(H,26,30)

> <INCHI_KEY>
InChIKey=MIJGLXFQYBTIFY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.99905331246775

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
480.065903449

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H17ClN4O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxo-1,2-dihydropyridin-1-yl)benzamide

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.4588762846666663

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MASS>
480.923

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.07982580669704

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.2206328611626835

> <JCHEM_PKA_STRONGEST_BASIC>
0.48484800480115386

> <JCHEM_POLAR_SURFACE_AREA>
108.47

> <JCHEM_REFRACTIVITY>
128.0467

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[(5-chloropyridin-2-yl)sulfamoyl]phenyl}-4-(2-oxopyridin-1-yl)benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07800

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2-(((5-CHLORO-2-PYRIDINYL)AMINO)SULFONYL)PHENYL)-4-(2-OXO-1(2H)-PYRIDINYL)BENZAMIDE

$$$$


name: FXG
definition_checksum: 408fab3e37e08018beb231818fd6930f
format: sdf
definition:
FXG
  Mrv0541 02241213392D          

 31 33  0  0  0  0            999 V2000
   -0.3875   -1.8183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8165   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2454   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9599   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6744   -0.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3888    0.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1033    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9318    1.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1113    1.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7757    0.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178    0.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8178   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1033   -0.9933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -2.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -1.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704   -0.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -0.9933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848    0.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993    1.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    1.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138    2.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
  9 17  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 11 15  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18  2  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 25 23  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07801

> <SMILES>
CCCCNC(=O)C1=CC=CC(NC(=O)CCCCCNC2=C3N=CNC3=NC=N2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H29N7O2/c1-2-3-11-24-22(31)16-8-7-9-17(13-16)29-18(30)10-5-4-6-12-23-20-19-21(26-14-25-19)28-15-27-20/h7-9,13-15H,2-6,10-12H2,1H3,(H,24,31)(H,29,30)(H2,23,25,26,27,28)

> <INCHI_KEY>
InChIKey=WOYITRCGMUXUDE-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
46.11371121983257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
423.238273207

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H29N7O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-butyl-3-{6-[(9H-purin-6-yl)amino]hexanamido}benzamide

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
2.496003203333334

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MASS>
423.5114

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.773070726276746

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.871734454824054

> <JCHEM_PKA_STRONGEST_BASIC>
5.084427324065345

> <JCHEM_POLAR_SURFACE_AREA>
124.69

> <JCHEM_REFRACTIVITY>
122.95969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-butyl-3-[6-(9H-purin-6-ylamino)hexanamido]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07801

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-butyl-3-{[6-(9H-purin-6-ylamino)hexanoyl]amino}benzamide

$$$$


name: G12
definition_checksum: 021c9557b7f8ed82b23aea33ff72448d
format: sdf
definition:
G12
  Mrv0541 02241213392D          

 15 16  0  0  0  0            999 V2000
   -2.1170    1.1979    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4025   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1170   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6881    2.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -0.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7409   -1.2771    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7409    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    0.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  6  2  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  3  4  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 10 11  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07802

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H6Br2O3/c1-4-5-2-3-6(13)8(12)9(5)15-10(14)7(4)11/h2-3,13H,1H3

> <INCHI_KEY>
InChIKey=MSOLROYRAHCJNK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.13035792054211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
331.868369352

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H6Br2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,8-dibromo-7-hydroxy-4-methyl-2H-chromen-2-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.3734351229999997

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MASS>
333.961

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3353354909168464

> <JCHEM_PKA_STRONGEST_BASIC>
-7.262857935188574

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
63.04360000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-dibromo-7-hydroxy-4-methylchromen-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07802

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3,8-DIBROMO-7-HYDROXY-4-METHYL-2H-CHROMEN-2-ONE

$$$$


name: G14
definition_checksum: f53d4558f70f5591d4b78726eeee3ef2
format: sdf
definition:
G14
  Mrv0541 02241213392D          

 14 15  0  0  0  0            999 V2000
    0.9987    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    2.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4303    2.6179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842    1.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    0.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.1109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1283    0.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    0.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132   -0.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4337   -0.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7626   -1.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776   -1.3102    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
  3  2  2  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  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  2  0  0  0  0
  9 14  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 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07803

> <SMILES>
OC(=O)C1=CNC(=N1)C1=CC=CC=C1

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

> <INCHI_KEY>
InChIKey=XCAXKZJNJCKTQH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
19.058989996076335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
188.05857751

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C10H8N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-phenyl-1H-imidazole-4-carboxylic acid

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
0.26943885109092763

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MASS>
188.1827

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.71506551351612

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2684447037180169

> <JCHEM_PKA_STRONGEST_BASIC>
5.471208839583331

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
60.99860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-phenyl-1H-imidazole-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07803

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-phenyl-1H-imidazole-4-carboxylic acid

$$$$


name: G15
definition_checksum: 9fb751ca186238be929ec813b83ae95b
format: sdf
definition:
G15
  Mrv0541 02241213392D          

 33 36  0  0  0  0            999 V2000
   -0.6224   -4.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1981   -4.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830   -5.2561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -5.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9884   -5.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529   -6.5910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8324   -6.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3475   -6.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5337   -3.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3541   -3.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -3.1675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7763   -3.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3037   -2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0883   -2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3638   -1.8980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3638   -1.0730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782   -0.6605    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907   -1.3750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6657    0.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5464   -0.5835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    0.0296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8789    0.5725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6859    0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    1.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    1.6692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    2.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1610    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    2.2122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    3.6322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8769   -4.3074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8840   -1.6329    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  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 32  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 33  1  1  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 19  2  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 25  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
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07804

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=NNC(=N2)C2=CC=C(Cl)S2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1

> <INCHI_KEY>
InChIKey=FKCQUVAGEOSYRU-QWRGUYRKSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.61588097377857

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
488.070336899

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H21ClN6O5S2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-1,2,4-triazole-3-sulfonamide

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.3588024866666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MASS>
488.969

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.642923021725172

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.096142716138064

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5224041119556704

> <JCHEM_POLAR_SURFACE_AREA>
137.59000000000003

> <JCHEM_REFRACTIVITY>
123.4868

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-1,2,4-triazole-3-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07804

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE

$$$$


name: G1L
definition_checksum: 150fdfcfc1c2f229de1c582e479345a6
format: sdf
definition:
G1L
  Mrv0541 02241213392D          

 18 18  0  0  0  0            999 V2000
   -1.5919   -0.2933    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669   -1.1183    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    0.5317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0581   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956   -1.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4706    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2956    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331   -0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5331    1.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5956    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    1.1357    0.0000 Cl  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
  2  4  1  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  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 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07805

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13ClF3NO/c1-11(2,7-13)10(18)17-9-5-3-8(4-6-9)12(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)

> <INCHI_KEY>
InChIKey=QCQZFHOGRCQNIH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.811713922992556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
279.063776365

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H13ClF3NO

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.962161791666667

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MASS>
279.686

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.805388539843342

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8411545619806247

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
65.42280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chloro-2,2-dimethyl-N-[4-(trifluoromethyl)phenyl]propanamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-CHLORO-2,2-DIMETHYL-N-[4-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE

$$$$


name: G23
definition_checksum: d0f6b467120cbc9210a13b99e78e52b4
format: sdf
definition:
G23
  Mrv0541 02241213392D          

 34 36  0  0  0  0            999 V2000
    0.4167   -1.2346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0042    0.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0042    0.8600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7103    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3221   -2.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -1.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9016   -1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4083   -1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1392    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2910    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5765   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682   -0.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2826    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5682    1.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    0.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716   -0.4500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    1.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4248    0.8600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    2.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4331    0.0350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7221   -1.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5661   -2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -0.4500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -1.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    0.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5015    0.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  1  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  1 32  1  6  0  0  0
  2  3  1  6  0  0  0
  2 24  1  0  0  0  0
  2 31  1  0  0  0  0
  2 33  1  1  0  0  0
  3  4  1  0  0  0  0
  3 25  1  6  0  0  0
  3 34  1  6  0  0  0
  4 26  1  0  0  0  0
  4 27  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 28  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 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>
DB07806

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CC=C1)(C(=O)NCC1=CC=CC=C1)[C@]1([H])N[C@@]([H])(C(O)=O)C(C)(C)S1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N3O4S/c1-23(2)19(22(29)30)26-21(31-23)18(20(28)24-14-16-11-7-4-8-12-16)25-17(27)13-15-9-5-3-6-10-15/h3-12,18-19,21,26H,13-14H2,1-2H3,(H,24,28)(H,25,27)(H,29,30)/t18-,19+,21-/m1/s1

> <INCHI_KEY>
InChIKey=UDMBRVGTYILYDX-SVFBPWRDSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.011670217054316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
441.172227057

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H27N3O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4S)-2-[(R)-(benzylcarbamoyl)(2-phenylacetamido)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.25213823092264753

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MASS>
441.543

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.324370050704506

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8948317943366617

> <JCHEM_PKA_STRONGEST_BASIC>
6.188985411599422

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999999

> <JCHEM_REFRACTIVITY>
118.93709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bpo-BA

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07806

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,4S)-2-[(R)-BENZYLCARBAMOYL-PHENYLACETYL-METHYL]-5,5-DIMETHYL-THIAZOLIDINE-4-CARBOXYLIC ACID

$$$$


name: G27
definition_checksum: f0ca7fffc8a37784fb4405443dac8213
format: sdf
definition:
G27
  Mrv0541 02241213392D          

 22 23  0  0  0  0            999 V2000
    2.7953    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7953   -0.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6519    0.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    0.4733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770   -0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915    0.8858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.4733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9203    0.8858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -0.3517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9203   -0.7642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.7642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4915   -1.5892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.0016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    1.0572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -0.0598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9858   -1.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 20  1  1  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 15 21  1  6  0  0  0
 17 18  1  6  0  0  0
 17 22  1  1  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07807

> <SMILES>
[H][C@@]1(O)CN(CCCC2=CC=CC=C2)C[C@]([H])(CO)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c17-11-13-9-16(10-14(18)15(13)19)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,13-15,17-19H,4,7-11H2/t13-,14-,15-/m1/s1

> <INCHI_KEY>
InChIKey=NKARZGURZMIRMA-RBSFLKMASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.045515346219716

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
265.167793607

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H23NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.579361458333333

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MASS>
265.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.826437212613094

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.512046245065505

> <JCHEM_PKA_STRONGEST_BASIC>
8.68711612099022

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
74.7624

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07807

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,4R,5R)-5-(HYDROXYMETHYL)-1-(3-PHENYLPROPYL)PIPERIDINE-3,4-DIOL

$$$$


name: G30
definition_checksum: cc94893498a42ac753186e569c7e2f95
format: sdf
definition:
G30
  Mrv0541 02241213392D          

 19 20  0  0  0  0            999 V2000
    2.1257    2.6358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    2.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.9858    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4112    1.3983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.9858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6967    0.1608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -0.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177   -1.0767    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4302   -1.7912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3948   -1.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -2.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -3.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5463   -0.9256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431   -1.3783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  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
 12 10  1  6  0  0  0
 12 14  1  0  0  0  0
 12 18  1  1  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  1  0  0  0
 13 15  1  6  0  0  0
 16 15  1  0  0  0  0
 17 15  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07808

> <SMILES>
[H][C@@]1(C[C@@]1([H])C(=O)NC1=CC(F)=CC=C1F)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H9F2NO3/c12-5-1-2-8(13)9(3-5)14-10(15)6-4-7(6)11(16)17/h1-3,6-7H,4H2,(H,14,15)(H,16,17)/t6-,7+/m1/s1

> <INCHI_KEY>
InChIKey=QTWGHTBKFVANGX-RQJHMYQMSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.45968562848082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
241.055049569

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H9F2NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.4989007919999997

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MASS>
241.1909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.609602767393854

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5241240554322126

> <JCHEM_PKA_STRONGEST_BASIC>
-4.462464622850774

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
54.992900000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropane-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07808

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2R)-2-[(2,5-difluorophenyl)carbamoyl]cyclopropanecarboxylic acid

$$$$


name: G44
definition_checksum: a54563898169f0cf4cace4d28f5546d9
format: sdf
definition:
G44
  Mrv0541 02241213402D          

 26 28  0  0  0  0            999 V2000
   -3.3082    2.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0227    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3082    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5937    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8793   -0.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1648    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    1.3877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786    0.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9786   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6931   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1220   -1.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4076   -0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -2.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510   -1.9123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8365   -3.1498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4503    0.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  7  2  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 22  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07809

> <SMILES>
CC1=CC=CC(=C1)C(=O)C1=CC=NC(NCC2=CC=C(C=C2)C(N)=N)=C1

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

> <INCHI_KEY>
InChIKey=MBJYEMUMDMGQQC-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75483332370264

> <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>
4-[({4-[(3-methylphenyl)carbonyl]pyridin-2-yl}amino)methyl]benzene-1-carboximidamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.440525064666667

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
344.4097

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.324459081849064

> <JCHEM_PKA_STRONGEST_BASIC>
11.484194253918528

> <JCHEM_POLAR_SURFACE_AREA>
91.86000000000001

> <JCHEM_REFRACTIVITY>
116.3102

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[({4-[(3-methylphenyl)carbonyl]pyridin-2-yl}amino)methyl]benzenecarboximidamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07809

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({[4-(3-METHYLBENZOYL)PYRIDIN-2-YL]AMINO}METHYL)BENZENECARBOXIMIDAMIDE

$$$$


name: G50
definition_checksum: 1c6fe6b8290c16afaa847daba2c2f31c
format: sdf
definition:
G50
  Mrv0541 02241213402D          

 20 21  0  0  0  0            999 V2000
   -0.2544   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9689   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4601   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8890   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745   -2.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -0.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -0.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469   -1.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0324   -2.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6833   -0.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2544   -2.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2 19  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4 20  1  0  0  0  0
  5  4  1  0  0  0  0
  5  7  1  0  0  0  0
  6  5  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07810

> <SMILES>
OC1=CC=C(CCC(=O)C2=C(O)C=C(O)C=C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

> <INCHI_KEY>
InChIKey=VGEREEWJJVICBM-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
27.852695914494632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
274.084123558

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C15H14O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

> <ALOGPS_LOGP>
2.23

> <JCHEM_LOGP>
3.8955405326666663

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MASS>
274.2687

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.488801883332911

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.999605260048354

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6084188224477183

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
73.7073

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phloretin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07810

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(4-HYDROXYPHENYL)-1-(2,4,6-TRIHYDROXYPHENYL)PROPAN-1-ONE

$$$$


name: G6A
definition_checksum: 38e3ecdf8267023dbd5a75d3647dce6e
format: sdf
definition:
G6A
  Mrv0541 02241213402D          

 26 29  0  0  0  0            999 V2000
   -4.0558    2.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012    1.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7137    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7203    1.9101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133    1.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1328    1.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5808    0.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981    0.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    0.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1126   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3981   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742   -0.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8887   -0.7319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    0.5056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0308   -1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -1.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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 16  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 25  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 23  2  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07811

> <SMILES>
CC1=NN=C(O1)C1=CC=C(C(C)=C1)C1=CC(=CC=C1C)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O2/c1-12-4-5-15(20(25)22-17-7-8-17)11-19(12)18-9-6-16(10-13(18)2)21-24-23-14(3)26-21/h4-6,9-11,17H,7-8H2,1-3H3,(H,22,25)

> <INCHI_KEY>
InChIKey=UBVTVSINEVHYSY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5348731698389

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
347.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.316469557666668

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MASS>
347.4103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.396203640003108

> <JCHEM_PKA_STRONGEST_BASIC>
-0.423612886414661

> <JCHEM_POLAR_SURFACE_AREA>
68.02

> <JCHEM_REFRACTIVITY>
112.93079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-4-methyl-3-[2-methyl-4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07811

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-2',6-dimethyl-4'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-3-carboxamide

$$$$


name: G95
definition_checksum: 28f8eb5d98043852a8d0adf663475821
format: sdf
definition:
G95
  Mrv0541 02241213402D          

 27 30  0  0  0  0            999 V2000
   -1.4576    1.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6371    1.6227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4877    0.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8222   -0.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1242   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -2.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -1.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0771   -1.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2578   -1.2504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3082    0.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9425    2.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -3.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1522    0.9553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    3.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3696    3.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097   -4.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545    3.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5189    2.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048   -3.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0894   -4.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    2.0951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  1  0  0  0
  2 27  1  1  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  3 18  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 19  2  0  0  0  0
 17 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07812

> <SMILES>
[H][C@](CN)(NC(=O)C1=CC=C(S1)C1=C2C=CNC2=NC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N4OS/c21-12-16(13-4-2-1-3-5-13)24-20(25)18-7-6-17(26-18)14-8-10-22-19-15(14)9-11-23-19/h1-11,16H,12,21H2,(H,22,23)(H,24,25)/t16-/m1/s1

> <INCHI_KEY>
InChIKey=TWYNGDRSMHRPSY-MRXNPFEDSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09452122491115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
362.120131908

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H18N4OS

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-2-amino-1-phenylethyl]-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.840182997333333

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MASS>
362.448

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.25695991707165

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.790922360527723

> <JCHEM_PKA_STRONGEST_BASIC>
8.73590233805677

> <JCHEM_POLAR_SURFACE_AREA>
83.80000000000001

> <JCHEM_REFRACTIVITY>
102.95810000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1S)-2-amino-1-phenylethyl]-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}thiophene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-2-amino-1-phenylethyl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide

$$$$


name: GA0
definition_checksum: 26c4ac52b8d44b5c6069a41b7ae4aed6
format: sdf
definition:
GA0
  Mrv0541 02241213402D          

 29 31  0  0  0  0            999 V2000
   -3.8189    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6755    0.4718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610    0.8843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9610    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466    0.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2466   -0.3532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4679    0.8843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    1.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    0.5488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7736    1.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -0.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -0.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7800   -0.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9515   -1.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5100   -2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946   -3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4661   -4.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8530   -4.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0684   -4.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031   -3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077   -2.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4667    1.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7678    0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  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 28  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 12 29  1  6  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 27  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07813

> <SMILES>
[H][C@@](C)(NC(=O)CN)C(=O)N1CCC[C@@]1([H])C(=O)NC1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O3/c1-13(22-18(25)12-21)20(27)24-10-4-7-17(24)19(26)23-16-9-8-14-5-2-3-6-15(14)11-16/h2-3,5-6,8-9,11,13,17H,4,7,10,12,21H2,1H3,(H,22,25)(H,23,26)/t13-,17-/m0/s1

> <INCHI_KEY>
InChIKey=KCELZXZDIUJGNM-GUYCJALGSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
39.467544908511286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
368.184840654

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-(2-aminoacetamido)propanoyl]-N-(naphthalen-2-yl)pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
0.4759306803333335

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MASS>
368.4296

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.29573090205492

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.486844180084418

> <JCHEM_PKA_STRONGEST_BASIC>
7.838644344381624

> <JCHEM_POLAR_SURFACE_AREA>
104.53

> <JCHEM_REFRACTIVITY>
103.01480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-[(2S)-2-(2-aminoacetamido)propanoyl]-N-(naphthalen-2-yl)pyrrolidine-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07813

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GLYCYLALANYL-N-2-NAPHTHYL-L-PROLINEAMIDE

$$$$


name: GA3
definition_checksum: 5932c12fc79b851c0bbad60506e0f0fd
format: sdf
definition:
GA3
  Mrv0541 02241213402D          

 29 33  0  0  0  0            999 V2000
   -1.5031   -1.6016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -2.3066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2750   -0.8845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5503   -0.8131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6379   -0.1276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4871   -0.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    0.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8541    0.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.9910    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0515    0.4451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686    1.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9103    1.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    1.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    0.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7362   -0.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2610    0.7245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7017   -0.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2394    0.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -0.4778    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5416   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1328   -0.4085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8701   -1.1865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    0.3141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    0.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -1.3740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5489   -1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2083    0.9962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6237   -0.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 26  1  1  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  5 27  1  6  0  0  0
  6  7  1  0  0  0  0
  6 11  1  1  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  6  0  0  0
 16 17  1  1  0  0  0
 16 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 29  1  1  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07814

> <SMILES>
[H][C@@]12CC[C@]3(O)C[C@]1(CC3=C)[C@@]([H])(C(O)=O)[C@]1([H])[C@]3(C)C(=O)O[C@]21C=C[C@]3([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1

> <INCHI_KEY>
InChIKey=IXORZMNAPKEEDV-OBDJNFEBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
34.80762077207402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
346.141638436

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22O6

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadec-13-ene-9-carboxylic acid

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
0.3509132836666674

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MASS>
346.3744

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.06512209173422

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.163467082979854

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9049344149234976

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
86.4155

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gibberellin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07814

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GIBBERELLIN A3

$$$$


name: GA4
definition_checksum: 4b64fdb41ecd450fd5459bc96d34eacc
format: sdf
definition:
GA4
  Mrv0541 02241213402D          

 29 33  0  0  0  0            999 V2000
   -1.6646    0.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2023    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0176   -0.3391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5045   -1.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958   -0.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5134   -0.6744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3118   -0.7457    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7188   -1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -1.4628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3047   -2.1677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    0.0110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0008    0.5798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6993    0.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1301    1.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9471    1.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    1.1295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0882    0.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5237   -0.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    0.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    0.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8332   -1.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8185    0.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4637    0.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2241    0.8631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -0.2211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108   -1.2209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.2352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4878    0.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0247    1.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 25  1  6  0  0  0
  5  6  1  0  0  0  0
  5 21  1  6  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  1  0  0  0
  7  8  1  1  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  6  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  1  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07815

> <SMILES>
[H][C@@]12C[C@@]3(CC1=C)[C@@]([H])(CC2)[C@@]12CC[C@]([H])(O)[C@@](C)(C(=O)O1)[C@@]2([H])[C@]3([H])C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1

> <INCHI_KEY>
InChIKey=RSQSQJNRHICNNH-NFMPGMCNSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.671560972602684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
332.162373878

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H24O5

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
1.5603197853333337

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
332.3909

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.445587590324653

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.288334110545963

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0419589762960797

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
84.07879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.1^{5,8}.0^{1,10}.0^{2,8}]heptadecane-9-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07815

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GIBBERELLIN A4

$$$$


name: GAS
definition_checksum: b9f29c0c4d880d62a45c6353658de52e
format: sdf
definition:
GAS
  Mrv0541 02241213402D          

 29 31  0  0  0  0            999 V2000
    1.5574   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    0.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -2.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005   -0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    0.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150    0.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295    0.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7295   -0.7211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4439    0.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860    1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1284    2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    2.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718    2.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    3.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5574    1.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  3  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07816

> <SMILES>
OC(=O)C\N=C(\NC(C1=CC=CC=C1)C1=CC=CC=C1)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N4O2/c24-15-17-11-13-20(14-12-17)26-23(25-16-21(28)29)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,22H,16H2,(H,28,29)(H2,25,26,27)

> <INCHI_KEY>
InChIKey=KGHMYJFHUHFOGL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.159787946797266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
384.158625904

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H20N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(Z)-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}amino]acetic acid

> <ALOGPS_LOGP>
3.85

> <JCHEM_LOGP>
2.645861701990553

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MASS>
384.4305

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.974435863323182

> <JCHEM_PKA_STRONGEST_BASIC>
9.48846936041192

> <JCHEM_POLAR_SURFACE_AREA>
97.50999999999999

> <JCHEM_REFRACTIVITY>
112.1498

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(Z)-{[(4-cyanophenyl)amino][(diphenylmethyl)amino]methylidene}amino]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07816

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(P-CYANOPHENYL)-N'-DIPHENYLMETHYL-GUANIDINE-ACETIC ACID

$$$$


name: GAX
definition_checksum: 88f50c42b366862090929c7f4e9084f8
format: sdf
definition:
GAX
  Mrv0541 02241213402D          

 30 33  0  0  0  0            999 V2000
    2.2763   -2.8094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7826    2.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182    1.8627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9320    4.0375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1620    5.4896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9688    0.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010   -0.8933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    0.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2742    1.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    0.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513   -0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    3.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2675    3.2838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4169    4.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8294    5.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4968    5.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    4.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9386    1.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4839   -0.2258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3345   -1.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1504   -2.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9709   -2.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3064   -1.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215   -0.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4558   -2.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1203   -3.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6052   -4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4257   -4.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -3.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3 18  2  0  0  0  0
  3 19  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  1  0  0  0  0
  6  8  2  0  0  0  0
  7 25  1  0  0  0  0
  7 20  1  0  0  0  0
  9  8  1  0  0  0  0
 12 13  2  0  0  0  0
 13  2  1  0  0  0  0
 14  4  1  0  0  0  0
 15 16  2  0  0  0  0
 15  5  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 19  9  2  0  0  0  0
 20 11  2  0  0  0  0
 20 10  2  0  0  0  0
 21  7  1  0  0  0  0
 22 23  1  0  0  0  0
 22 21  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26  1  1  0  0  0  0
 26 23  1  0  0  0  0
 27 26  2  0  0  0  0
 28 29  2  0  0  0  0
 28 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30  1  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07817

> <SMILES>
O=C(NC1=NC=CS1)NC1=CC(=CC=C1)S(=O)(=O)N1CCN(CC1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N6O3S2/c26-18(23-19-21-8-13-29-19)22-15-4-3-5-16(14-15)30(27,28)25-11-9-24(10-12-25)17-6-1-2-7-20-17/h1-8,13-14H,9-12H2,(H2,21,22,23,26)

> <INCHI_KEY>
InChIKey=NJPVZSIGDRLLTD-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
45.70495742813996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
444.103829916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H20N6O3S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[4-(pyridin-2-yl)piperazine-1-sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
2.6301057383333326

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MASS>
444.531

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.358734450610047

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.098178957371504

> <JCHEM_PKA_STRONGEST_BASIC>
6.420925136684072

> <JCHEM_POLAR_SURFACE_AREA>
107.52999999999999

> <JCHEM_REFRACTIVITY>
117.39099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[4-(pyridin-2-yl)piperazine-1-sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07817

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{3-[(4-pyridin-2-ylpiperazin-1-yl)sulfonyl]phenyl}-3-(1,3-thiazol-2-yl)urea

$$$$


name: GB4
definition_checksum: 4332789e45e7391393891ad4bf75bce6
format: sdf
definition:
GB4
  Mrv0541 02241213402D          

 14 14  0  0  0  0            999 V2000
    1.8247    0.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    0.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1102    1.5766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    1.9891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    0.3391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3187   -1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957   -2.1359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0332   -0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7477   -1.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4621   -2.1359    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  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
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  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
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07818

> <SMILES>
ONC(=O)\C=C\C1=CC=C(Cl)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C9H7Cl2NO2/c10-7-3-1-6(8(11)5-7)2-4-9(13)12-14/h1-5,14H,(H,12,13)/b4-2+

> <INCHI_KEY>
InChIKey=LHTLDFWBUPYUDR-DUXPYHPUSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.342660771255154

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
230.985383887

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H7Cl2NO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.5340512716666663

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MASS>
232.063

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.086259037717095

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.550670767392946

> <JCHEM_PKA_STRONGEST_BASIC>
-5.137241299206713

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
56.25630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(2,4-dichlorophenyl)-N-hydroxyprop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07818

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(2,4-DICHLOROPHENYL)-N-HYDROXYACRYLAMIDE

$$$$


name: GB5
definition_checksum: ef84a2aae38bda93797605ba29ef820b
format: sdf
definition:
GB5
  Mrv0541 02241213402D          

 13 13  0  0  0  0            999 V2000
    2.2375    0.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2375    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665    0.0219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5231   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3348   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -1.6281    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6203   -1.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0941   -1.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  5  1  0  0  0  0
  2  3  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 13  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 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07819

> <SMILES>
ONC(=O)\C=C\C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H8ClNO2/c10-8-4-1-7(2-5-8)3-6-9(12)11-13/h1-6,13H,(H,11,12)/b6-3+

> <INCHI_KEY>
InChIKey=YPYUWBDOEMPXSK-ZZXKWVIFSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.225592375153116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
197.024356212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H8ClNO2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
1.65

> <JCHEM_LOGP>
1.930006595333333

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MASS>
197.618

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.08711317359808

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.555550449209242

> <JCHEM_PKA_STRONGEST_BASIC>
-5.128836640143974

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
51.45150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-chlorophenyl)-N-hydroxyprop-2-enamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07819

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2E)-3-(4-CHLOROPHENYL)-N-HYDROXYACRYLAMIDE

$$$$


name: GCA
definition_checksum: 6e668d08a2609f016feed4d5342299b1
format: sdf
definition:
GCA
  Mrv0541 02241213402D          

 24 25  0  0  0  0            999 V2000
   -0.6898   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -2.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    0.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0247    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898    2.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    2.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    2.8277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391    0.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    0.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681    0.3527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    1.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7391   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -0.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1681   -0.4723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825   -0.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  9 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
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07820

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H26N2O3/c1-6-24-11-21-16(10-15-8-13(4)7-14(5)9-15)17(12(2)3)18(22)20-19(21)23/h7-9,12H,6,10-11H2,1-5H3,(H,20,22,23)

> <INCHI_KEY>
InChIKey=NVGVZWUORYLPAL-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2157219166818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
330.194342708

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H26N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
3.8006985613333324

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
330.4213

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.232539888487366

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8589792572373454

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
95.4948

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(3,5-dimethylphenyl)methyl]-1-(ethoxymethyl)-5-isopropyl-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07820

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-(3',5'-DIMETHYLBENZYL)-1-ETHOXYMETHYL-5-ISOPROPYLURACIL

$$$$


name: GD7
definition_checksum: 31e4c19db3fa5e8eba5b7d4c28e3ee4f
format: sdf
definition:
GD7
  Mrv0541 02241213402D          

 12 11  0  0  0  0            999 V2000
   -1.7650    0.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4630   -0.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6379    0.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -1.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3360   -0.2791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0505    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    0.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3785    0.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931   -0.2791    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.0931   -1.1042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9111   -0.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0931    0.4495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  1  0  0  0
  9  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  1  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07821

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=QZUGWOMGKDLYKO-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.516182117553246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
164.0966163

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17O2P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3,3-dimethylbutan-2-yl methylphosphinate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6734999999999998

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
164.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5762972924426615

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.99660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3,3-dimethylbutan-2-yl methylphosphinate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07821

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE

$$$$


name: GD8
definition_checksum: 0d94ba38e53acc6e1a06e1c7e3b095d8
format: sdf
definition:
GD8
  Mrv0541 02241213402D          

 12 11  0  0  0  0            999 V2000
   -1.1772    0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8753   -0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0503    0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517   -0.1461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2517   -0.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.1461    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.3951    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805   -0.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -0.5933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.5824    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  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 11  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  2  0  0  0  0
  8 12  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07822

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H17O2P/c1-6(7(2,3)4)9-10(5)8/h6,10H,1-5H3/t6-/m1/s1

> <INCHI_KEY>
InChIKey=QZUGWOMGKDLYKO-ZCFIWIBFSA-N

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.554905557253534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
164.0966163

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H17O2P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-3,3-dimethylbutan-2-yl methylphosphinate

> <ALOGPS_LOGP>
1.42

> <JCHEM_LOGP>
1.6734999999999998

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MASS>
164.1824

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.5762972924426615

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.99660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-3,3-dimethylbutan-2-yl methylphosphinate

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07822

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1R)-1,2,2-TRIMETHYLPROPYL (S)-METHYLPHOSPHINATE

$$$$


name: GF1
definition_checksum: 02cc83b2955a906c143445ea0c7a9b4d
format: sdf
definition:
GF1
  Mrv0541 02241213402D          

 22 24  0  0  0  0            999 V2000
   -1.1100   -1.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5072   -0.8787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6085   -0.0599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    0.3394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3456    1.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    1.5635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6388    1.5898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3028   -1.0353    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7021   -0.3134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1389    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2955    1.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0783   -0.6450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8088   -1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3084    0.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8302    0.6406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829   -1.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    0.2660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0775   -1.2289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4969    0.6281    0.0000 H   0  0  0  0  0  0  0  0  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 11  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  4  8  1  6  0  0  0
  9 19  1  1  0  0  0
 10  9  1  0  0  0  0
 10 20  1  1  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  1  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 15 17  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  1  0  0  0  0
 17 22  1  6  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07823

> <SMILES>
[H][C@@](C)(N1C(=O)[C@@]2([H])[C@@]3([H])CC[C@]([H])(C3)[C@@]2([H])C1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H15NO4/c1-5(12(16)17)13-10(14)8-6-2-3-7(4-6)9(8)11(13)15/h5-9H,2-4H2,1H3,(H,16,17)/t5-,6-,7+,8-,9+/m0/s1

> <INCHI_KEY>
InChIKey=REFMTLIXGKZVDF-VRGHQRLXSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.112083794511797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
237.100107973

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H15NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]propanoic acid

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
0.45407966433333335

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MASS>
237.2518

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7168376481362126

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1223464684769615

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
56.99940000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.0^{2,6}]decan-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07823

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2S)-2-[(3aR,4R,7S,7aS)-1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl]propanoic acid

$$$$


name: GF4
definition_checksum: bddd38f456927c752a6f7bee29e67515
format: sdf
definition:
GF4
  Mrv0541 02241213402D          

 14 15  0  0  0  0            999 V2000
    2.0660    0.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2814    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    0.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6140    1.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005    1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0535    0.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8381    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -0.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0265   -0.5922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -1.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2565   -2.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239   -2.5292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5913   -2.0443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3364   -1.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  3  2  0  0  0  0
  6  8  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  2  0  0  0  0
 11 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07824

> <SMILES>
CCC1=C(C)NN(C1=O)C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N6O/c1-3-5-4(2)10-13(6(5)14)7-8-11-12-9-7/h10H,3H2,1-2H3,(H,8,9,11,12)

> <INCHI_KEY>
InChIKey=WAVWUEFMWJZZFB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
18.804833200726595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
194.091608972

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H10N6O

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-2,3-dihydro-1H-pyrazol-3-one

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
0.05703674233333311

> <ALOGPS_LOGS>
-2.03

> <JCHEM_MASS>
194.1939

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.641698637976822

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.646158935739987

> <JCHEM_PKA_STRONGEST_BASIC>
0.6523983543530463

> <JCHEM_POLAR_SURFACE_AREA>
86.8

> <JCHEM_REFRACTIVITY>
62.827000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethyl-5-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-3-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07824

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-ethyl-5-methyl-2-(1H-tetrazol-5-yl)-1,2-dihydro-3H-pyrazol-3-one

$$$$


name: GF7
definition_checksum: 8cab7ecb245693f5d69d13d3e609a7eb
format: sdf
definition:
GF7
  Mrv0541 02241213402D          

 19 20  0  0  0  0            999 V2000
    2.4385   -1.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6180   -1.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2825   -2.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126   -1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1723   -0.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4687   -0.4836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9837    0.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    0.7650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0667    1.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    1.8046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1467    0.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4016    1.5496    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7342    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    1.2525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577    2.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145    1.1367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  4  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 10  1  0  0  0  0
 11 15  1  0  0  0  0
 12 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  1  0  0  0
 14 19  1  6  0  0  0
 15 14  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07825

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO4/c1-8(15)9-2-4-11(5-3-9)14-7-10(13(17)18)6-12(14)16/h2-5,10H,6-7H2,1H3,(H,17,18)/t10-/m0/s1

> <INCHI_KEY>
InChIKey=SQGYWRZISBCKMW-JTQLQIEISA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
25.16645204946758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
247.084457909

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H13NO4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

> <ALOGPS_LOGP>
0.75

> <JCHEM_LOGP>
0.23832470800000008

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MASS>
247.2466

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.108528692861245

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6256661568755204

> <JCHEM_PKA_STRONGEST_BASIC>
-4.105272518202368

> <JCHEM_POLAR_SURFACE_AREA>
74.68

> <JCHEM_REFRACTIVITY>
63.42090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07825

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3S)-1-(4-acetylphenyl)-5-oxopyrrolidine-3-carboxylic acid

$$$$


name: GFA
definition_checksum: e0472caf27735cf13fa14b880c0c6d76
format: sdf
definition:
GFA
  Mrv0541 02241213402D          

 26 28  0  0  0  0            999 V2000
    0.0172   -1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    2.2213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -0.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -1.0787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -1.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6973    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0172    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317   -1.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8407    1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4461   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -1.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8751   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    0.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3040   -0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5552    0.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  2  0  0  0  0
  4 10  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
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  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 22  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  2  0  0  0  0
 14 16  2  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07826

> <SMILES>
ClC1=CC=C(OCC(=O)NC2=CC=CC=C2)C(=C1)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClNO3/c22-16-11-12-19(18(13-16)21(25)15-7-3-1-4-8-15)26-14-20(24)23-17-9-5-2-6-10-17/h1-13H,14H2,(H,23,24)

> <INCHI_KEY>
InChIKey=DTGVSZSMDOMAEB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
36.77182077005285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
365.08187109

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H16ClNO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.79125747

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MASS>
365.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.834036334424965

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.578393173269149

> <JCHEM_PKA_STRONGEST_BASIC>
-4.934323609992075

> <JCHEM_POLAR_SURFACE_AREA>
55.400000000000006

> <JCHEM_REFRACTIVITY>
102.26340000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-benzoyl-4-chlorophenoxy)-N-phenylacetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07826

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[4-chloro-2-(phenylcarbonyl)phenoxy]-N-phenylacetamide

$$$$


name: GG1
definition_checksum: d4b60b4b2eba6abe3a0ef232c969f398
format: sdf
definition:
GG1
  Mrv0541 02241213402D          

 32 35  0  0  0  0            999 V2000
   -1.1006   -2.5726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0428   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6730   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2440   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3875   -3.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1019   -2.1601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9585   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -1.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -0.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -2.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1006   -3.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -2.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -2.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3283   -0.9226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1862   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -0.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9007   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151   -1.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3296   -1.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 21  1  0  0  0  0
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  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  2  0  0  0  0
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  4  6  1  0  0  0  0
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  5  6  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
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 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
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 11 30  2  0  0  0  0
 13 21  2  0  0  0  0
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 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 27  1  0  0  0  0
 19 24  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  2  0  0  0  0
 28 29  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07827

> <SMILES>
CN1C(=O)N(CC2=CC=C(C=C2)C(O)=O)C(=O)C2=C1C=CC(=C2)C#CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H20N2O4/c1-27-23-15-12-19(9-5-8-18-6-3-2-4-7-18)16-22(23)24(29)28(26(27)32)17-20-10-13-21(14-11-20)25(30)31/h2-4,6-7,10-16H,8,17H2,1H3,(H,30,31)

> <INCHI_KEY>
InChIKey=FLTYDFYSVZBKOB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72133199988117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
424.142307138

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H20N2O4

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)-1,2,3,4-tetrahydroquinazolin-3-yl]methyl}benzoic acid

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
4.782383759

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MASS>
424.448

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.065135933798291

> <JCHEM_PKA_STRONGEST_BASIC>
-7.446457457748059

> <JCHEM_POLAR_SURFACE_AREA>
77.92000000000002

> <JCHEM_REFRACTIVITY>
119.02660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[1-methyl-2,4-dioxo-6-(3-phenylprop-1-yn-1-yl)quinazolin-3-yl]methyl}benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07827

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[1-METHYL-2,4-DIOXO-6-(3-PHENYLPROP-1-YN-1-YL)-1,4-DIHYDROQUINAZOLIN-3(2H)-YL]METHYL}BENZOIC ACID

$$$$


name: GG5
definition_checksum: 560ed57af09a04320026793e2873776c
format: sdf
definition:
GG5
  Mrv0541 02241213402D          

 18 20  0  0  0  0            999 V2000
    0.5645    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    2.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2625   -1.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8713   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07829

> <SMILES>
FC1=CC=C(C=C1)C1=NNC=C1C1=CC=NC=C1

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

> <INCHI_KEY>
InChIKey=BILJSHVAAVZERY-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.52024415556864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
239.08587554

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C14H10FN3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.8827603669999995

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MASS>
239.2477

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.956636630487324

> <JCHEM_PKA_STRONGEST_BASIC>
4.283854155853355

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
67.70530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]pyridine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE

$$$$


name: GGO
definition_checksum: d811c8f241d782e28e772f68be36704b
format: sdf
definition:
GGO
  Mrv0541 02241213402D          

 30 33  0  0  0  0            999 V2000
    0.6165    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4744    1.5179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    1.1054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0454    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    1.1054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    2.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    2.5979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5109    1.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0260    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    1.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165   -0.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0454   -0.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599    0.2804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1889   -2.1946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6178   -1.3696    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    0.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1889    1.1054    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    1.0040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3350    0.3818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4 16  1  0  0  0  0
  5 20  1  0  0  0  0
  5 17  1  0  0  0  0
  5 16  2  0  0  0  0
  6 20  2  0  0  0  0
  7 27  1  0  0  0  0
 24  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  2  0  0  0  0
 13 12  1  6  0  0  0
 13 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  1  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 30  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07830

> <SMILES>
[H][C@]1(N)CN(CCC2=CC=C3OCOC3=C2)C(=O)C[C@]1([H])C1=CC(F)=C(F)C=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H19F3N2O3/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2/t13-,17+/m1/s1

> <INCHI_KEY>
InChIKey=DIRIFWIKLRTNMB-DYVFJYSZSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.475846041163564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
392.134777099

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H19F3N2O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.4701004266666664

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MASS>
392.3717

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.862845884039885

> <JCHEM_POLAR_SURFACE_AREA>
64.78999999999999

> <JCHEM_REFRACTIVITY>
95.12490000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5R)-5-amino-1-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-4-(2,4,5-trifluorophenyl)piperidin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07830

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4R,5R)-5-AMINO-1-[2-(1,3-BENZODIOXOL-5-YL)ETHYL]-4-(2,4,5-TRIFLUOROPHENYL)PIPERIDIN-2-ONE

$$$$


name: GIN
definition_checksum: 8af9e7c15c17664e0fb3339b7867fc46
format: sdf
definition:
GIN
  Mrv0541 02241213402D          

 31 33  0  0  0  0            999 V2000
    3.1353   -0.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -2.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -2.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -4.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -5.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -5.8813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.1063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208   -1.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -2.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5642   -3.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2787   -3.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9931   -4.2313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8662   -4.5333    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6912   -3.1043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    2.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2774    1.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918    3.6062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 22  1  0  0  0  0
  2 20  1  0  0  0  0
  2  5  2  0  0  0  0
  3 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3  4  2  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
  9 19  1  0  0  0  0
 10 30  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 26  1  0  0  0  0
 28 31  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07831

> <SMILES>
CCCC1=CC=C(NC(=O)C2=CC=CC=C2NCC2=CNC(=O)C=C2)C=C1C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C23H22F3N3O2/c1-2-5-16-9-10-17(12-19(16)23(24,25)26)29-22(31)18-6-3-4-7-20(18)27-13-15-8-11-21(30)28-14-15/h3-4,6-12,14,27H,2,5,13H2,1H3,(H,28,30)(H,29,31)

> <INCHI_KEY>
InChIKey=SHSORWZDEKFFLP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
43.138661026327476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
429.166411578

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C23H22F3N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[(6-oxo-1,6-dihydropyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.966345035000002

> <ALOGPS_LOGS>
-5.50

> <JCHEM_MASS>
429.4349

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.859818826597579

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.117450484971696

> <JCHEM_PKA_STRONGEST_BASIC>
2.1236454333661947

> <JCHEM_POLAR_SURFACE_AREA>
70.22999999999999

> <JCHEM_REFRACTIVITY>
117.84289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(6-oxo-1H-pyridin-3-yl)methyl]amino}-N-[4-propyl-3-(trifluoromethyl)phenyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07831

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{[(6-OXO-1,6-DIHYDROPYRIDIN-3-YL)METHYL]AMINO}-N-[4-PROPYL-3-(TRIFLUOROMETHYL)PHENYL]BENZAMIDE

$$$$


name: GK1
definition_checksum: 595ea46b1c0324feac831b2b68f18a02
format: sdf
definition:
GK1
  Mrv0541 02241213402D          

 26 29  0  0  0  0            999 V2000
   -2.8454    3.4397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    3.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6894    2.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    1.8853    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5499    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8824    2.4283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    1.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617    1.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    1.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    0.3703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -0.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3472   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0617   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -0.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -1.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7962   -0.8672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0817   -2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328   -2.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
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 10  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 19  2  0  0  0  0
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 21 20  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 25 23  1  0  0  0  0
 26 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07832

> <SMILES>
CC1=C(NC2=CC=NC3=CC(=CC=C23)C2=CSC(C=O)=N2)C=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O2S/c1-12-2-4-14(25)9-17(12)22-16-6-7-21-18-8-13(3-5-15(16)18)19-11-26-20(10-24)23-19/h2-11,25H,1H3,(H,21,22)

> <INCHI_KEY>
InChIKey=VKQPTVJDZIILPG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.67135770777295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
361.088497429

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H15N3O2S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.851290797666667

> <ALOGPS_LOGS>
-5.32

> <JCHEM_MASS>
361.417

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.40276918242508

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.041622566130087

> <JCHEM_PKA_STRONGEST_BASIC>
6.9949234532979725

> <JCHEM_POLAR_SURFACE_AREA>
75.11

> <JCHEM_REFRACTIVITY>
101.5082

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07832

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{4-[(5-hydroxy-2-methylphenyl)amino]quinolin-7-yl}-1,3-thiazole-2-carbaldehyde

$$$$


name: GK3
definition_checksum: 1099643e310027a32a516f142120a1c7
format: sdf
definition:
GK3
  Mrv0541 02241213402D          

 30 33  0  0  0  0            999 V2000
    5.1601    1.6069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4457    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7312    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    3.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    3.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    2.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    2.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5878    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    0.7819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5556    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2701   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -2.5181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3171   -3.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -3.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -4.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -3.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6520   -3.0030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -0.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846    0.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0  0  0  0
  2  3  1  0  0  0  0
  3  7  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
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 12  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 16 18  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 26  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
 26 25  1  0  0  0  0
 27 20  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 18  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07833

> <SMILES>
CC1=NN=C(O1)C1=CC=C(C)C(=C1)C1=CC=C(C=C1)C(=O)NC1=CC(=CC=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N4O2/c1-15-6-7-20(24-28-27-16(2)30-24)13-22(15)18-8-10-19(11-9-18)23(29)26-21-5-3-4-17(12-21)14-25/h3-13H,1-2H3,(H,26,29)

> <INCHI_KEY>
InChIKey=PMMLSQFPBFKLHH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50986518706826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
394.14297584

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C24H18N4O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.211148265666667

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MASS>
394.4253

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.044534749310772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8880186659500048

> <JCHEM_POLAR_SURFACE_AREA>
91.81

> <JCHEM_REFRACTIVITY>
127.95840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-cyanophenyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07833

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(3-cyanophenyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)-4-biphenylcarboxamide

$$$$


name: GK4
definition_checksum: 8e40ab4f8a704223a97925918d39035c
format: sdf
definition:
GK4
  Mrv0541 02241213402D          

 26 29  0  0  0  0            999 V2000
   -1.2287    2.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.9985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    2.4110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    3.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397    3.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143    1.1735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    0.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -0.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -0.4765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9432   -1.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2287   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -1.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002   -2.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -2.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009   -3.7720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8079   -3.9435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6683   -2.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2204   -3.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0409   -3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  4  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8 11  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 14 19  2  0  0  0  0
 15 17  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 18  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
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 23  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07834

> <SMILES>
CC1=NN=C(O1)C1=CC=C(C)C(=C1)C1=CC=C(C=C1)C(=O)NCC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21N3O2/c1-13-3-6-18(21-24-23-14(2)26-21)11-19(13)16-7-9-17(10-8-16)20(25)22-12-15-4-5-15/h3,6-11,15H,4-5,12H2,1-2H3,(H,22,25)

> <INCHI_KEY>
InChIKey=FOHZGCHKLPIBBX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
40.14527511918169

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
347.163376931

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H21N3O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.118060905000001

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MASS>
347.4103

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.906274464649165

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15394444711825261

> <JCHEM_POLAR_SURFACE_AREA>
68.02000000000001

> <JCHEM_REFRACTIVITY>
112.62040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(cyclopropylmethyl)-4-[2-methyl-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07834

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(cyclopropylmethyl)-2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)biphenyl-4-carboxamide

$$$$


name: GK5
definition_checksum: fb4cbd8de601207afb7498bc5b82c961
format: sdf
definition:
GK5
  Mrv0541 02241213402D          

 26 29  0  0  0  0            999 V2000
   -1.5505    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    4.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    3.7459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9630   -4.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3755   -4.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5505   -4.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    2.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    3.3334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    0.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216    0.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1216   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929   -2.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -2.8541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -3.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  7  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  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 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 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
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07835

> <SMILES>
CC1=CC=C(C=C1C1=CC=C(C=C1)C(=O)NCC1CC1)C(=O)NC1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O2/c1-14-2-5-18(22(26)24-19-10-11-19)12-20(14)16-6-8-17(9-7-16)21(25)23-13-15-3-4-15/h2,5-9,12,15,19H,3-4,10-11,13H2,1H3,(H,23,25)(H,24,26)

> <INCHI_KEY>
InChIKey=BOPSUAHGQHFKGG-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.40194147970215

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
348.183778022

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H24N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-3-{4-[(cyclopropylmethyl)carbamoyl]phenyl}-4-methylbenzamide

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.5286670973333343

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MASS>
348.4382

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.531916768074478

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.784062971066714

> <JCHEM_PKA_STRONGEST_BASIC>
-0.08408423662903408

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
103.33879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-cyclopropyl-3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07835

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~3~-cyclopropyl-N~4~'-(cyclopropylmethyl)-6-methylbiphenyl-3,4'-dicarboxamide

$$$$


name: GLE
definition_checksum: da3666e4ea4800c03492679243ffdf67
format: sdf
definition:
GLE
  Mrv0541 02241213412D          

 27 26  0  0  0  0            999 V2000
    1.8362    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507    0.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5507   -0.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6941    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4086    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230   -0.3198    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8211    0.8072    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961   -0.6218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2652   -1.1448    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.6777   -0.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8527   -1.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -2.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796   -1.5573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4073    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3072    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0217    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7361    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8796    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3085    0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0230    0.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0450   -0.1993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  3 27  1  6  0  0  0
 12  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  1  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07836

> <SMILES>
[H][C@](COCCCCCCCCCC)(COCC(F)(F)F)O[P@](O)(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H32F3O6P/c1-3-4-5-6-7-8-9-10-11-23-12-15(25-26(20,21)22-2)13-24-14-16(17,18)19/h15H,3-14H2,1-2H3,(H,20,21)/t15-/m0/s1

> <INCHI_KEY>
InChIKey=YBCDZAGHRGXDRX-HNNXBMFYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.75650440796907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
408.188859883

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H32F3O6P

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(2S)-1-(decyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl]oxy}(methoxy)phosphinic acid

> <ALOGPS_LOGP>
3.96

> <JCHEM_LOGP>
4.648040917666666

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MASS>
408.3907

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.897519078354975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8710495574873574

> <JCHEM_POLAR_SURFACE_AREA>
74.22000000000001

> <JCHEM_REFRACTIVITY>
92.3034

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2S)-1-(decyloxy)-3-(2,2,2-trifluoroethoxy)propan-2-yl]oxy(methoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-DECYL-3-TRIFLUORO ETHYL-SN-GLYCERO-2-PHOSPHOMETHANOL

$$$$


name: GMG
definition_checksum: 4275808304e5d145fd29d623658440d3
format: sdf
definition:
GMG
  Mrv0541 02241213412D          

 29 33  0  0  0  0            999 V2000
    3.6582    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    2.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    2.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949   -3.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 19 12  2  0  0  0  0
 20 27  1  0  0  0  0
 21  3  2  0  0  0  0
 22 17  2  0  0  0  0
 22 24  1  0  0  0  0
 23  1  1  0  0  0  0
 23 18  2  0  0  0  0
 24  7  2  0  0  0  0
 25  8  1  0  0  0  0
 25 28  1  0  0  0  0
 29 25  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07837

> <SMILES>
OC(=O)CC1=CC=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
InChIKey=SWXKLXXVFMYMDP-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1966918742304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
378.13682783

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H18N2O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
4.856687187515968

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MASS>
378.4226

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.16204235790622

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.841572655170034

> <JCHEM_PKA_STRONGEST_BASIC>
3.7917402347009825

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
112.97039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07837

> <DRUG_GROUPS>
experimental

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

$$$$


name: GN8
definition_checksum: c678a44bcbb0a3757c88b4d1d9b7f55a
format: sdf
definition:
GN8
  Mrv0541 02241213412D          

 25 27  0  0  0  0            999 V2000
    0.6159    0.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    0.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0515   -0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8361   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4931   -1.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8908   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193   -2.8051    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3324   -3.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9347   -3.0601    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.6754   -1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8470   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2339   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034   -1.1267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -1.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -1.7941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834   -0.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6811   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5095   -1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4657   -0.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0788   -0.9362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9073   -1.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226   -1.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8 12  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
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  2   9   1  11  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07838

> <SMILES>
OC1=C(\C=C2/SC(=S)N(CC3=CC=CC=C3)C2=O)C=CC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N2O4S2/c20-15-12(7-4-8-13(15)19(22)23)9-14-16(21)18(17(24)25-14)10-11-5-2-1-3-6-11/h1-9,20H,10H2/b14-9-

> <INCHI_KEY>
InChIKey=ZTWBCEZQPRYIGY-ZROIWOOFSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.62788579935069

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
372.023848262

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12N2O4S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
4.32439661

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MASS>
372.418

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.097350808595349

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224245152245532

> <JCHEM_POLAR_SURFACE_AREA>
86.36

> <JCHEM_REFRACTIVITY>
103.02680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-3-benzyl-5-[(2-hydroxy-3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07838

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(Z)-3-BENZYL-5-(2-HYDROXY-3-NITROBENZYLIDENE)-2-THIOXOTHIAZOLIDIN-4-ONE

$$$$


name: GNF
definition_checksum: 89d8bb171b8c89edf9c65d6711768423
format: sdf
definition:
GNF
  Mrv0541 02241213412D          

 33 36  0  0  0  0            999 V2000
    0.1403    1.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1298    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399    0.5029    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4800    1.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6402    0.2236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4588    0.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0825   -0.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8620    0.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6147    1.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    1.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -0.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1403   -0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804   -1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -2.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9399   -1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103    0.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -0.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707   -0.2766    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3006    1.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    0.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9209    1.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3808    2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6509    2.8416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1108    3.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488    1.0547    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 21  1  0  0  0  0
  3  4  1  6  0  0  0
  3 14  1  0  0  0  0
  3 33  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  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
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07839

> <SMILES>
[H][C@@](CC1CCCCC1)(NC1=NC2=CC=CC=C2O1)C(=O)NCCNC1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N4O3/c1-31-20-13-11-19(12-14-20)26-15-16-27-24(30)22(17-18-7-3-2-4-8-18)29-25-28-21-9-5-6-10-23(21)32-25/h5-6,9-14,18,22,26H,2-4,7-8,15-17H2,1H3,(H,27,30)(H,28,29)/t22-/m0/s1

> <INCHI_KEY>
InChIKey=VFNWTXUFNNOQHD-QFIPXVFZSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
50.033614077681605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
436.24744091

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H32N4O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide

> <ALOGPS_LOGP>
5.12

> <JCHEM_LOGP>
4.181292524666668

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MASS>
436.5466

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.5612853120196

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.801423467169329

> <JCHEM_PKA_STRONGEST_BASIC>
5.463754497807581

> <JCHEM_POLAR_SURFACE_AREA>
88.42

> <JCHEM_REFRACTIVITY>
126.108

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07839

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N~2~-1,3-BENZOXAZOL-2-YL-3-CYCLOHEXYL-N-{2-[(4-METHOXYPHENYL)AMINO]ETHYL}-L-ALANINAMIDE

$$$$


name: GQL
definition_checksum: 94e20468ebde0613ad2ab0f4ef73980d
format: sdf
definition:
GQL
  Mrv0541 02241213412D          

 27 30  0  0  0  0            999 V2000
    1.1905   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    1.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -2.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.5877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    1.5877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 21  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07840

> <SMILES>
COC1=CC(=CC=C1)C(\O)=C1/C=NC2=NC=CC(=C12)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11,26H,1H3/b20-18-

> <INCHI_KEY>
InChIKey=HQMUBYFTZASKLP-ZZEZOPTASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.38143276909555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
364.102334112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H14F2N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(3E)-4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.232266728

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
364.3449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.059601999424034

> <JCHEM_PKA_STRONGEST_BASIC>
0.923064301634834

> <JCHEM_POLAR_SURFACE_AREA>
54.71

> <JCHEM_REFRACTIVITY>
101.35530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3E)-4-(3,5-difluorophenyl)pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-[4-(3,5-difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol

$$$$


name: GRG
definition_checksum: 341e1a521e0f86082ea310f39ddbdcb6
format: sdf
definition:
GRG
  Mrv0541 02241213412D          

 29 28  0  0  0  0            999 V2000
   -2.8215    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215    3.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    3.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    3.2610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    2.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2965    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715    1.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0590    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2340    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8215   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9965   -0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    0.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4785   -1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -2.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.7403    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.9535   -2.5653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785   -1.7403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -0.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1910   -2.4548    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.6035   -3.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4765   -2.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055   -2.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07841

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O7P2/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-26-29(24,25)27-28(21,22)23/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H2,21,22,23)/b18-11-,19-13+,20-15+

> <INCHI_KEY>
InChIKey=OINNEUNVOZHBOX-KGODAQDXSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
47.528580747489045

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
450.19362653

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H36O7P2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[hydroxy({[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
5.276447335666666

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MASS>
450.4432

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.1843406094078315

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7672186885241006

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
120.53309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{hydroxy[(2E,6E,10Z)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]oxyphosphoryl}oxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
GERANYLGERANYL DIPHOSPHATE

$$$$


name: GRR
definition_checksum: a57bfb386103cd5d44043bc30e76eccd
format: sdf
definition:
GRR
  Mrv0541 02241213412D          

 21 22  0  0  0  0            999 V2000
   -0.0913    3.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    1.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5202    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058    0.2293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8058   -0.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.0082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6232   -0.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232    0.2293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -3.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3377   -1.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913   -0.4243    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  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
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 21  1  1  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 14 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07842

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1

> <INCHI_KEY>
InChIKey=CJMVTSLLWMPEKQ-INIZCTEOSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.3746529529797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
270.125594442

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H18O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
4.476638523000001

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MASS>
270.323

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.064598102409404

> <JCHEM_PKA_STRONGEST_BASIC>
-4.899090913696521

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
77.36090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07842

> <DRUG_GROUPS>
experimental

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

$$$$


name: GS5
definition_checksum: e77b12dcbffef70d55ae80785dd6bfb4
format: sdf
definition:
GS5
  Mrv0541 02241213412D          

 32 35  0  0  0  0            999 V2000
    5.1713   -2.8665    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4568   -4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -4.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0279   -3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -3.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7583   -3.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -3.6915    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -2.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -4.5165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083   -3.6915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3042   -2.9770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1247   -2.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6767   -3.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0314   -2.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5817   -1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962   -2.0838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0499   -1.7482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1361   -0.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7173   -2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -3.0536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -1.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1384   -2.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8921   -2.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783   -1.2265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -0.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5572   -1.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2432   -4.3589    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -3.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5775   -1.4050    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  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 30  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
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  1  0  0  0
 15 16  2  0  0  0  0
 15 19  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  6  0  0  0
 20 22  1  0  0  0  0
 20 32  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07843

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(S2)C=CC(Cl)=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-11-13-10-14(20)2-3-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

> <INCHI_KEY>
InChIKey=LTJNKFUIOOJXNJ-WFASDCNBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.14589211915971

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
471.068939916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22ClN3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

> <ALOGPS_LOGP>
1.02

> <JCHEM_LOGP>
1.1364586216666674

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MASS>
471.978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.95111775683181

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.606287119036462

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148451883380854

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
112.02789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07843

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE

$$$$


name: GS6
definition_checksum: fc6571f49d7d09d89f742cb9cfc81e27
format: sdf
definition:
GS6
  Mrv0541 02241213412D          

 32 35  0  0  0  0            999 V2000
    5.0241   -1.8077    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -1.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8807   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.3153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5952   -0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3096   -0.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.9827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -0.1577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7862   -1.8077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0388   -0.9827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4513   -1.6972    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1158   -2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7289   -3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -1.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8239   -1.1703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -2.5904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1970   -2.9259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8645   -2.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833   -3.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6158   -4.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0369   -4.0820    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1232   -4.9025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8768   -5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443   -4.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4580   -3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -3.5970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -1.6501    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1318   -1.7277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360   -2.3452    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  6  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 20 32  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07844

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(S2)C=C(Cl)C=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22ClN3O5S2/c1-12(18(24)22-6-8-28-9-7-22)23-5-4-15(19(23)25)21-30(26,27)17-10-13-2-3-14(20)11-16(13)29-17/h2-3,10-12,15,21H,4-9H2,1H3/t12-,15-/m0/s1

> <INCHI_KEY>
InChIKey=PHLKBODTBJLXRD-WFASDCNBSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.56067458258236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
471.068939916

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H22ClN3O5S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
1.1364586216666674

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MASS>
471.978

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.951117756834936

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.607216685630412

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1484518833808512

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
112.02789999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1-benzothiophene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07844

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1-BENZOTHIOPHENE-2-SULFONAMIDE

$$$$


name: GS7
definition_checksum: 94a98154e9dcc22a7f8c3f42b9590e0f
format: sdf
definition:
GS7
  Mrv0541 02241213412D          

 34 37  0  0  0  0            999 V2000
   -0.8528    1.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    1.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    1.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519   -0.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    1.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528   -0.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -0.1831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -1.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -1.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -2.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -2.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761   -3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906   -3.8956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -4.3081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7031   -3.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673    3.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    4.7669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    4.7669    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    3.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5761    2.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1383    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8528    2.2919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1 34  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 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
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 33  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07845

> <SMILES>
COC1=C(NC2=NC3=C(C=CN3)C(NC3=CC=CC(F)=C3C(N)=O)=N2)C=CC(CS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21FN6O4S/c1-33-17-10-12(11-34(2,31)32)6-7-15(17)27-22-28-20-13(8-9-25-20)21(29-22)26-16-5-3-4-14(23)18(16)19(24)30/h3-10H,11H2,1-2H3,(H2,24,30)(H3,25,26,27,28,29)

> <INCHI_KEY>
InChIKey=VGYXXQRDIVRILX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
47.965042561033876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
484.132902085

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H21FN6O4S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-fluoro-6-[(2-{[4-(methanesulfonylmethyl)-2-methoxyphenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
3.4071703473333326

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MASS>
484.503

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.946884638251746

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.101051183510366

> <JCHEM_PKA_STRONGEST_BASIC>
5.923508724385949

> <JCHEM_POLAR_SURFACE_AREA>
152.09

> <JCHEM_REFRACTIVITY>
125.75589999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-fluoro-6-[(2-{[4-(methanesulfonylmethyl)-2-methoxyphenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07845

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-fluoro-6-{[2-({2-methoxy-4-[(methylsulfonyl)methyl]phenyl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}benzamide

$$$$


name: GSG
definition_checksum: 43842f418e6d7bda5888be493a93bae9
format: sdf
definition:
GSG
  Mrv0541 02241213412D          

 29 32  0  0  0  0            999 V2000
   -1.6791   -2.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -2.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0466   -2.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2860   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7220   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186   -1.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8757   -2.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3117   -1.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -0.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -3.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5677   -4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.9244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0557   -1.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8163   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.0693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1838   -0.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8769    1.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184   -0.1444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2480   -0.9239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4232   -0.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592   -1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9777   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9058   -1.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -0.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3432   -0.1607    0.0000 N   0  3  2  0  0  0  0  0  0  0  0  0
    4.4542    0.6568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1000    0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    0.4072    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  7  1  0  0  0  0
  2  3  2  0  0  0  0
  2 10  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
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 19 29  1  6  0  0  0
 20 21  1  0  0  0  0
 20 23  1  1  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 28  1  6  0  0  0
M  CHG  2  26   1  27  -1
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07846

> <SMILES>
[H][C@@]12N(C)C3=CC=C(OC(=O)NC4=CC=CC=C4CC)C=C3[C@@]1(C)CC[N@+]2(C)[O-]

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N3O3/c1-5-15-8-6-7-9-18(15)23-21(26)28-16-10-11-19-17(14-16)22(2)12-13-25(4,27)20(22)24(19)3/h6-11,14,20H,5,12-13H2,1-4H3,(H,23,26)/t20-,22+,25-/m0/s1

> <INCHI_KEY>
InChIKey=MVHRCJQCKYPDRL-HOKHCIIBSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.36325084456178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
381.205241745

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C22H27N3O3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aR,8aS)-5-{[(2-ethylphenyl)carbamoyl]oxy}-1,3a,8-trimethyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-1-ium-1-olate

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
4.083716390000001

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MASS>
381.4681

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.039882645175155

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.904952822101805

> <JCHEM_PKA_STRONGEST_BASIC>
0.42153034554696084

> <JCHEM_POLAR_SURFACE_AREA>
68.45

> <JCHEM_REFRACTIVITY>
111.64229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3aR,8aS)-5-{[(2-ethylphenyl)carbamoyl]oxy}-1,3a,8-trimethyl-2H,3H,8aH-pyrrolo[2,3-b]indol-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07846

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,3A,8,8A-HEXAHYDROPYRROLO[2,3-B]INDOL-5-YL 2-ETHYLPHENYLCARBAMATE

$$$$


name: GSK
definition_checksum: 68357f93cc19310aeb6f5885d3cda545
format: sdf
definition:
GSK
  Mrv0541 02241213412D          

 33 36  0  0  0  0            999 V2000
   -4.9733   -3.3801    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -1.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5444   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -2.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4010   -2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.7301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2740   -2.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -1.0157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -1.3176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0280   -0.4926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6395   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3845    0.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954   -0.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4800   -0.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4405    0.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    1.4443    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7459    1.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2306    2.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0748    2.8655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7392    3.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241    4.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    4.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3802    3.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8953    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4923   -0.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1629    0.9109    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  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
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 16 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 32  1  6  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 33  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07847

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=CC=C(Cl)C=C3C=C2)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O5S/c1-14(20(26)24-8-10-30-11-9-24)25-7-6-19(21(25)27)23-31(28,29)18-5-3-15-12-17(22)4-2-16(15)13-18/h2-5,12-14,19,23H,6-11H2,1H3/t14-,19-/m0/s1

> <INCHI_KEY>
InChIKey=ICLOZQFWTRAYPX-LIRRHRJNSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70887933525544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
465.11251929

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H24ClN3O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

> <ALOGPS_LOGP>
1.45

> <JCHEM_LOGP>
1.0839146103333337

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MASS>
465.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.952140362284887

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.037176166924816

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1484416970551954

> <JCHEM_POLAR_SURFACE_AREA>
96.02000000000001

> <JCHEM_REFRACTIVITY>
115.97809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]naphthalene-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07847

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-(4-MORPHOLINYL)-2-OXO ETHYL]-2-OXO-3-PYRROLIDINYL}-2-NAPHTHALENESULFONAMIDE

$$$$


name: GSQ
definition_checksum: 0e7e81c157fd8d16d7d6156f5dfba27e
format: sdf
definition:
GSQ
  Mrv0541 02241213412D          

 32 35  0  0  0  0            999 V2000
    5.1040   -2.8523    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895   -4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -4.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -4.0898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -4.3448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9606   -3.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -2.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759   -3.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910   -3.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -3.6773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -2.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660   -4.5023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -3.6773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -2.9629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1920   -2.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7440   -3.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0359   -2.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6490   -1.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3635   -2.0697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -1.7341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2034   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7846   -2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6984   -3.0395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5383   -1.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2057   -2.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9594   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0456   -1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3782   -0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6245   -1.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6895   -3.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6448   -1.3909    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  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 31  1  1  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  0  0  0  0
 21 32  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_NAME>
drugbank

> <DATABASE_ID>
DB07848

> <SMILES>
[H][C@@](C)(N1CC[C@]([H])(NS(=O)(=O)C2=CC3=C(N2)C=CC(Cl)=C3)C1=O)C(=O)N1CCOCC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN4O5S/c1-12(18(25)23-6-8-29-9-7-23)24-5-4-16(19(24)26)22-30(27,28)17-11-13-10-14(20)2-3-15(13)21-17/h2-3,10-12,16,21-22H,4-9H2,1H3/t12-,16-/m0/s1

> <INCHI_KEY>
InChIKey=BHNMMFGOJRIAEZ-LRDDRELGSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
44.84019790507495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
454.107768263

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H23ClN4O5S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
0.2824908553333345

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MASS>
454.928

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.393403842797149

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.624328295878971

> <JCHEM_PKA_STRONGEST_BASIC>
-3.148458415758664

> <JCHEM_POLAR_SURFACE_AREA>
111.81

> <JCHEM_REFRACTIVITY>
109.86769999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-N-[(3S)-1-[(2S)-1-(morpholin-4-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl]-1H-indole-2-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-5-CHLORO-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-SULFONAMIDE

$$$$


