Mrv0541 02231218162D          

 18 20  0  0  0  0            999 V2000
    5.1662   -0.9682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5354    0.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -1.6321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597   -0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9232    0.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1159    0.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.3808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2506    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3412   -0.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0805    1.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.1432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    2.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0037    0.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.3808    0.0000 C   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
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  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
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06436

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB06436

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Semaxanib

> <SYNONYMS>
Semaxanib

$$$$