5329098
  -OEChem-10051720503D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.6242    1.9331   -0.4505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938   -0.2565    1.1350 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    1.8167   -0.3147 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -0.1310    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.6116    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0016   -0.4199    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -0.5723   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566    0.7966   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4547   -0.9689    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7924    0.0363    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    1.3316   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -0.1517   -0.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7195   -1.5708    0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0321    0.9131   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -0.8900   -2.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618    0.4660    1.8340 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1144   -1.4754    0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7642   -0.2454    0.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692   -2.0184    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0946   -0.2073    2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8532   -0.0017   -1.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    2.7785   -0.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2299   -2.5237    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5312    1.8608   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6333   -0.2007   -2.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0007   -1.9109   -2.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790   -0.8105   -3.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8817   -0.3054    2.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4275    1.3879    2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7452    0.6567    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7068   -2.3631    0.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492   -0.1993    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 12 21  1  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 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06436

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(C)=C(N1)\C=C1/C(=O)NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N2O/c1-9-7-10(2)16-14(9)8-12-11-5-3-4-6-13(11)17-15(12)18/h3-8,16H,1-2H3,(H,17,18)/b12-8-

> <INCHI_KEY>
WUWDLXZGHZSWQZ-WQLSENKSSA-N

> <FORMULA>
C15H14N2O

> <MOLECULAR_WEIGHT>
238.2845

> <EXACT_MASS>
238.11061308

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.123219109403601e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
26.97741441131709

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.978098085666666

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.156504237537348

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.290427623313636

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0673918752495544

> <JCHEM_POLAR_SURFACE_AREA>
44.89

> <JCHEM_REFRACTIVITY>
74.55850000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$