Mrv1718003271816022D          

 26 28  0  0  0  0            999 V2000
   -3.5288   -0.4403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7017   -1.2654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.4154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0709   -0.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -1.9293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757    1.4575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4588    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7956    1.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    1.0183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047   -0.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3484    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3854   -1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.2654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -0.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    1.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -0.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8144   -1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5288    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0166   -0.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -2.4154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1330    0.9707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07180

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C)C(=O)C1=C(C)N([H])C(\C=C2/C(=O)N([H])C3=C2C=C(Cl)C=C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN3O2/c1-8-14(20-9(2)15(8)17(23)19-3)7-12-11-6-10(18)4-5-13(11)21-16(12)22/h4-7,20H,1-3H3,(H,19,23)(H,21,22)/b12-7-

> <INCHI_KEY>
FIRPCWHHIWFKCD-GHXNOFRVSA-N

> <FORMULA>
C17H16ClN3O2

> <MOLECULAR_WEIGHT>
329.781

> <EXACT_MASS>
329.093104478

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
35.24008410558339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
2.67

> <JCHEM_LOGP>
2.6564591220000002

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.797148660777133

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.265450129946709

> <JCHEM_PKA_STRONGEST_BASIC>
-0.881630484955992

> <JCHEM_POLAR_SURFACE_AREA>
73.99

> <JCHEM_REFRACTIVITY>
93.33840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]methyl}-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07180

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-[(Z)-(5-Chloro-2-oxo-1,2-dihydro-3H-indol-3-ylidene)methyl]-N,2,4-trimethyl-1H-pyrrole-3-carboxamide

$$$$