MMG
  Mrv0541 02241213552D          

 24 27  0  0  0  0            999 V2000
    1.9705   -0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0194   -0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6604   -0.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2744   -1.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9705    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9773   -2.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995   -0.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850   -0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3995    0.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4424    1.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -0.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560    0.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1729    1.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575    1.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416    2.1381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -3.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -2.6643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  4 17  1  0  0  0  0
  5  3  1  0  0  0  0
  6  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8  5  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10  8  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 12  1  0  0  0  0
 12  1  2  0  0  0  0
 13  2  1  0  0  0  0
 14  4  2  0  0  0  0
 14  8  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17  3  2  0  0  0  0
 17 19  1  0  0  0  0
 18  6  2  0  0  0  0
 18 16  1  0  0  0  0
 19 15  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  0  0  0  0
 23 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08191

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=CNC2=C1C=C(C=N2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H14N2O2/c23-20(24)15-8-6-14(7-9-15)18-12-22-19-17(18)10-16(11-21-19)13-4-2-1-3-5-13/h1-12H,(H,21,22)(H,23,24)

> <INCHI_KEY>
KSFDVNIKNYXUIP-UHFFFAOYSA-N

> <FORMULA>
C20H14N2O2

> <MOLECULAR_WEIGHT>
314.3374

> <EXACT_MASS>
314.105527702

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988796831449803

> <JCHEM_AVERAGE_POLARIZABILITY>
33.97075932671051

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.8858185380500716

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.232863586614807

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.053396224692601

> <JCHEM_PKA_STRONGEST_BASIC>
2.9231331953024897

> <JCHEM_POLAR_SURFACE_AREA>
65.98

> <JCHEM_REFRACTIVITY>
92.46879999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08191

> <DRUG_GROUPS>
experimental

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

$$$$