5318432
  -OEChem-07262211093D

 30 33  0     0  0  0  0  0  0999 V2000
    1.2241   -2.3358   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    2.3358   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4834    1.1500    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -1.1501    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    0.0490    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6650   -0.0491    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9254   -0.6379    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253    0.6379    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8164    0.7594    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.7594    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5503   -1.1685    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504    1.1685    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1337   -1.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1337    1.3017    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    1.5415   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9523   -1.5415   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2837   -0.5114   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2837    0.5114   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1945    0.8951   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -0.8952   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1484    2.0988    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -2.0989    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963   -2.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963    2.3831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8949    2.6246   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8949   -2.6245   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624   -0.9841   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2624    0.9840   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1065    1.4867   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1065   -1.4867   -0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16862

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1\C(NC2=C1C=CC=C2)=C1/NC2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H10N2O2/c19-15-9-5-1-3-7-11(9)17-13(15)14-16(20)10-6-2-4-8-12(10)18-14/h1-8,17-18H/b14-13+

> <INCHI_KEY>
COHYTHOBJLSHDF-BUHFOSPRSA-N

> <FORMULA>
C16H10N2O2

> <MOLECULAR_WEIGHT>
262.268

> <EXACT_MASS>
262.07422757

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03202823484964376

> <JCHEM_AVERAGE_POLARIZABILITY>
27.817089739438366

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-1H,1'H,3H,3'H-[2,2'-biindolylidene]-3,3'-dione

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.652360567333333

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.08986993023901

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.480329696565377

> <JCHEM_PKA_STRONGEST_BASIC>
-7.642258675977782

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
80.04100000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyrrolidine

> <JCHEM_VEBER_RULE>
0

$$$$