Mrv1909 03172216172D          

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    0.8275    0.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0028    0.0636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281    0.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3643    1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.8806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3255    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217    1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7565   -1.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00100

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C2NC3=C(C=CC=C3)C(=NC2=C1)N1CCNCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19-20H,7-10H2

> <INCHI_KEY>
JNNOSTQEZICQQP-UHFFFAOYSA-N

> <FORMULA>
C17H17ClN4

> <MOLECULAR_WEIGHT>
312.797

> <EXACT_MASS>
312.114174271

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9859494569881264

> <JCHEM_AVERAGE_POLARIZABILITY>
33.571283134416625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-10-(piperazin-1-yl)-2,9-diazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.017193087

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.900137390894255

> <JCHEM_PKA_STRONGEST_BASIC>
8.825952885691505

> <JCHEM_POLAR_SURFACE_AREA>
39.660000000000004

> <JCHEM_REFRACTIVITY>
92.06179999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00100

> <NAME>
N-desmethylclozapine

> <CAS_NUMBER>
6104-71-8

$$$$