VX3
  Mrv0541 02241214162D          

 24 27  0  0  0  0            999 V2000
    2.6872    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736   -0.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8432   -2.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    2.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    2.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    1.0731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0113    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738    1.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4863    0.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488   -0.3088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -1.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883   -1.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2912   -2.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158   -2.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -1.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9727   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872    0.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  6  4  1  0  0  0  0
  6 24  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16  2  1  0  0  0  0
 16 17  2  0  0  0  0
 18  3  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 21  7  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08709

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC2=C1NC(=C2C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H15NO2/c23-21(24)17-13-7-12-16-18(14-8-3-1-4-9-14)19(22-20(16)17)15-10-5-2-6-11-15/h1-13,22H,(H,23,24)

> <INCHI_KEY>
OLUDUXWVPIEHDA-UHFFFAOYSA-N

> <FORMULA>
C21H15NO2

> <MOLECULAR_WEIGHT>
313.3493

> <EXACT_MASS>
313.110278729

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996596869868678

> <JCHEM_AVERAGE_POLARIZABILITY>
34.387591526405885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-diphenyl-1H-indole-7-carboxylic acid

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
4.944042564666667

> <ALOGPS_LOGS>
-5.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.82924143255282

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5320452922048204

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
94.55060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08709

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-diphenyl-1H-indole-7-carboxylic acid

$$$$