5003498
  -OEChem-10051721263D

 39 42  0     0  0  0  0  0  0999 V2000
   -5.4946    0.9128   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227    2.3364    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1004    1.1053    0.0011 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.6938    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563   -1.1249   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.6822    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9515    0.0232    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998   -1.4853    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3499   -0.0268   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2941    1.6299    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856   -2.3856   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518   -1.2884   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1837   -2.4509   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9808   -1.8677   -1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9802   -1.8691    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8167    2.0847   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8202    2.0837    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1586    1.1790    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1450   -2.6360   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1446   -2.6372    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    2.9980   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8745    2.9970    1.2072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7269   -3.0208   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    3.4542   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3978    2.0717    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015   -3.3016   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0328   -1.4062   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738   -3.4210   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -1.5760   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5390   -1.5785    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    1.7380   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221    1.7362    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985   -2.9344   -2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5979   -2.9368    2.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    3.3537   -2.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2866    3.3520    2.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6334   -3.6188   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2209    4.1651   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0301    1.7347   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 39  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 22  2  0  0  0  0
 17 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08709

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OLUDUXWVPIEHDA-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$