5359405
  -OEChem-12181916573D

 30 33  0     0  0  0  0  0  0999 V2000
   -1.3411    2.3359   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    2.8535   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662   -1.1394    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    1.7420   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308    0.4283    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3602    0.0914    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986   -0.4464    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    0.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7074    0.3585    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3477   -0.9961    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4510    1.1289    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4108    1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594   -1.8190    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5052   -0.0756   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0158    0.7930    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -1.9706   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5638   -2.3248   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757   -1.4614   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0041   -0.1922   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6622   -1.5593   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4863   -2.0207    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4520    2.5218   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309   -2.5135    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3604    0.5902   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2728    1.8453    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0715   -3.0254   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7234   -3.4001   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783   -1.8809   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0521    0.0959   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -2.3060   -0.0017 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  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  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 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 20  2  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12379

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC2=C(C=CC=C2)\C1=C1/NC2=C(C=CC=C2)C1=O

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

> <INCHI_KEY>
CRDNMYFJWFXOCH-BUHFOSPRSA-N

> <FORMULA>
C16H10N2O2

> <MOLECULAR_WEIGHT>
262.268

> <EXACT_MASS>
262.07422757

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00013354209433673735

> <JCHEM_AVERAGE_POLARIZABILITY>
27.41528990634047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.4348669949999997

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.239443355918919

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.87432220698857

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5562405016329084

> <JCHEM_POLAR_SURFACE_AREA>
58.199999999999996

> <JCHEM_REFRACTIVITY>
78.99540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doravirine

> <JCHEM_VEBER_RULE>
0

$$$$