Mrv1909 08291917352D          

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    2.6166   -2.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5432   -0.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
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 26 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00085

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC=C(CC2=NN(C3CCCNCC3)C(=O)C3=CC=CC=C23)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22ClN3O/c22-16-9-7-15(8-10-16)14-20-18-5-1-2-6-19(18)21(26)25(24-20)17-4-3-12-23-13-11-17/h1-2,5-10,17,23H,3-4,11-14H2

> <INCHI_KEY>
WRYCMIFVXDQIKN-UHFFFAOYSA-N

> <FORMULA>
C21H22ClN3O

> <MOLECULAR_WEIGHT>
367.872

> <EXACT_MASS>
367.145140048

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.599844040546486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(azepan-4-yl)-4-[(4-chlorophenyl)methyl]-1,2-dihydrophthalazin-1-one

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
3.6582155240000005

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.366548893247405

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
105.22070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethylazelastine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00085

> <NAME>
Desmethylazelastine

> <UNII>
8W9SOB28Q4

$$$$