Mrv1909 10112219192D          

 23 25  0  0  0  0            999 V2000
   -2.9556    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2106    3.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6586    2.9908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    2.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205    2.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3615    1.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5330    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    0.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    0.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    0.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1435   -1.3654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    1.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1285    2.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17061

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=CC=C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2O3/c1-4-23-18(22)16-10(2)15(19-11(16)3)9-13-12-7-5-6-8-14(12)20-17(13)21/h5-9,19H,4H2,1-3H3,(H,20,21)/b13-9-

> <INCHI_KEY>
PMUJUSJUVIXDQC-LCYFTJDESA-N

> <FORMULA>
C18H18N2O3

> <MOLECULAR_WEIGHT>
310.353

> <EXACT_MASS>
310.131742448

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.151529433623091e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.435541145852355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2,4-dimethyl-5-{[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-1H-pyrrole-3-carboxylate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
3.338383004333334

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.107259327589977

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.288695861190664

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0676114439923574

> <JCHEM_POLAR_SURFACE_AREA>
71.19

> <JCHEM_REFRACTIVITY>
91.33240000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17061

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VEGFR 2 Kinase inhibitor I

> <SYNONYMS>
3-(2,4-dimethyl-3-ethoxycarbonylpyrrol-5-methylidenyl)-2-indolinone; Ethyl 2,4-dimethyl-5-(((3z)-2-oxo-2,3-dihydro-1h-indol-3-ylidene)methyl)-1h-pyrrole-3-carboxylate; Vegf receptor 2 kinase inhibitor i; Vegfr-2 inhi

$$$$