11840911
  -OEChem-03271816023D

 39 41  0     0  0  0  0  0  0999 V2000
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   -0.0199    1.9927   -0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2188   -1.2183    0.8299 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4643   -0.8480   -1.4355 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327    2.1327   -0.2994 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9317    1.0485    0.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9596   -0.7570   -0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9465   -0.5389    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1505   -0.4908   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8231   -0.6854   -1.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.0500   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4715   -0.9038   -0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503   -0.0848    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3652    1.2089   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0844    1.5022   -0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8162   -0.3800    2.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6627   -0.7340   -2.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -0.2815    0.4534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -1.1627    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185    1.4762   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0665   -0.9144    0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749    0.3922    0.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364    1.4237    1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -1.0073   -2.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -1.9303    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6447   -0.8677    2.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8872   -0.8218    2.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8197    0.6817    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4861    3.1276   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1011   -1.0853   -3.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5102   -1.4119   -2.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0561    0.2613   -2.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976   -2.1691    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1083    2.4828   -0.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6459    0.5723    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3005    1.7921    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4484    2.4484    0.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2247    1.3601    2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9940    0.7435    0.6200 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
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  5 29  1  0  0  0  0
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  6 23  1  0  0  0  0
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  7 12  1  0  0  0  0
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  9 10  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB07180

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$