24778473
  -OEChem-10051720583D

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    0.4878    2.2479    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07226

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=CC=C1C1=CC2=C(C3=C(N2)C=CC(NC=O)=C3)C2=C1C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H12ClN3O3/c22-14-4-2-1-3-11(14)12-8-16-17(19-18(12)20(27)25-21(19)28)13-7-10(23-9-26)5-6-15(13)24-16/h1-9,24H,(H,23,26)(H,25,27,28)

> <INCHI_KEY>
JWZVNUNTFNELHL-UHFFFAOYSA-N

> <FORMULA>
C21H12ClN3O3

> <MOLECULAR_WEIGHT>
389.791

> <EXACT_MASS>
389.056718972

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07202575667478804

> <JCHEM_AVERAGE_POLARIZABILITY>
39.26763022239894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(2-chlorophenyl)-1,3-dioxo-1H,2H,3H,6H-pyrrolo[3,4-c]carbazol-9-yl]formamide

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.2513446093333327

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.209964325441431

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.110100301061353

> <JCHEM_PKA_STRONGEST_BASIC>
-4.459795724676489

> <JCHEM_POLAR_SURFACE_AREA>
91.06

> <JCHEM_REFRACTIVITY>
107.0425

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$