770
  Mrv0541 02241213172D          

 28 32  0  0  0  0            999 V2000
    0.7476   -2.3003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5063   -1.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -2.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -2.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237   -1.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6050   -1.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9450   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0437    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    0.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    0.3648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755    1.4201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3837    0.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506    1.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    2.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4737   -0.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1863   -0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1235    0.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6847    0.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832   -0.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4890    0.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7320    1.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3664    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707    1.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    2.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0954    3.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  7  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
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 12 14  1  0  0  0  0
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 16 19  1  0  0  0  0
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 17 18  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07226

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07226

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[4-(2-CHLOROPHENYL)-1,3-DIOXO-1,2,3,6-TETRAHYDROPYRROLO[3,4-C]CARBAZOL-9-YL]FORMAMIDE

$$$$