Mrv0541 07041311542D          

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   -1.2250   -1.9537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5713   -1.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5993   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3146   -2.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET00682

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=CC(O)=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2O/c1-21(2)10-5-11-22-17-7-4-3-6-14(17)8-9-15-12-19(23)16(20)13-18(15)22/h3-4,6-7,12-13,23H,5,8-11H2,1-2H3

> <INCHI_KEY>
QXZNSJJZRXNDJQ-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN2O

> <MOLECULAR_WEIGHT>
330.852

> <EXACT_MASS>
330.149891075

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9783436797121325

> <JCHEM_AVERAGE_POLARIZABILITY>
36.94820716705823

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
3.866329630829245

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.747355457137191

> <JCHEM_PKA_STRONGEST_BASIC>
9.387500150493228

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
97.3913

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00682

> <NAME>
2-hydroxyclomipramine

> <UNII>
DO196516G9

$$$$