Mrv1909 12031900122D          

 23 25  0  0  0  0            999 V2000
   -2.1871   -1.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9030   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -3.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -1.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4772   -2.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093   -2.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -1.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6946   -2.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -2.2083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -0.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4469    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218    0.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0343   -1.0738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1364    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9322    0.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5925    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    2.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.2812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7441    3.0335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12072

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-

> <INCHI_KEY>
NHFDRBXTEDBWCZ-ZROIWOOFSA-N

> <FORMULA>
C18H18N2O3

> <MOLECULAR_WEIGHT>
310.3471

> <EXACT_MASS>
310.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.36588841530656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
2.22

> <JCHEM_LOGP>
3.0604150399999996

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.29040987031945

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.178163075210456

> <JCHEM_PKA_STRONGEST_BASIC>
-2.067459964734778

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
90.46709999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
orantinib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12072

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Orantinib

> <SYNONYMS>
Orantinib; Orantinibum

$$$$