II2
  Mrv0541 02241213462D          

 26 29  0  0  0  0            999 V2000
    1.3308    0.9848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5138    0.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0848   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704   -0.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -0.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5857   -1.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308   -1.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617   -1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -0.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9617    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992   -0.4673    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    0.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4367    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8492    2.3906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    1.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  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
 20 26  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07971

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(SC2=CC=C(C=C2)N2C(=O)C3=C(C=C(N)C=C3)C2=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H15N3O2S/c21-12-1-6-15(7-2-12)26-16-8-4-14(5-9-16)23-19(24)17-10-3-13(22)11-18(17)20(23)25/h1-11H,21-22H2

> <INCHI_KEY>
FQQVTDIBUYSVHM-UHFFFAOYSA-N

> <FORMULA>
C20H15N3O2S

> <MOLECULAR_WEIGHT>
361.417

> <EXACT_MASS>
361.088497429

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006763779835332785

> <JCHEM_AVERAGE_POLARIZABILITY>
38.569450261545384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-amino-2-{4-[(4-aminophenyl)sulfanyl]phenyl}-2,3-dihydro-1H-isoindole-1,3-dione

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.105955108333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8304945811876165

> <JCHEM_POLAR_SURFACE_AREA>
89.42

> <JCHEM_REFRACTIVITY>
106.07400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07971

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-AMINO-2-{4-[(4-AMINOPHENYL)SULFANYL]PHENYL}-1H-ISOINDOLE-1,3(2H)-DIONE

$$$$