Mrv1902 01281900512D          

 29 32  0  0  0  0            999 V2000
    0.0000   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7143    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
  8  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 18  5  1  0  0  0  0
 18 17  2  0  0  0  0
 19  6  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 21  7  1  0  0  0  0
 21 20  2  0  0  0  0
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 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
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 25 11  1  0  0  0  0
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 26 16  1  0  0  0  0
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 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28 23  2  0  0  0  0
 29  1  1  0  0  0  0
 29 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05422

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC2=C1CCC(=O)N2CCCN1CCN(CC1)C1=CC=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O2/c1-29-22-8-3-7-21-20(22)9-10-23(28)27(21)12-4-11-25-13-15-26(16-14-25)19-6-2-5-18(24)17-19/h2-3,5-8,17H,4,9-16H2,1H3

> <INCHI_KEY>
TZZGTNZBLPCBIS-UHFFFAOYSA-N

> <FORMULA>
C23H28ClN3O2

> <MOLECULAR_WEIGHT>
413.95

> <EXACT_MASS>
413.1870049

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15480202398334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-methoxy-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.6439023806666655

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.66659741133609

> <JCHEM_POLAR_SURFACE_AREA>
36.019999999999996

> <JCHEM_REFRACTIVITY>
118.00289999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-5-methoxy-3,4-dihydroquinolin-2-one hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05422

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
OPC-14523

> <SALTS>
OPC-14523 hydrochloride; OPC-14523 mesylate

$$$$