Mrv1902 01281900512D          

 34 36  0  0  0  0            999 V2000
   -1.7089   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5668    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1378    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2799   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2812    2.2687    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4344   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8634   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6312    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4562    0.2062    0.0000 S   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
 22  8  2  0  0  0  0
 22 20  1  0  0  0  0
 23 10  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 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
 34 30  1  0  0  0  0
 34 31  1  0  0  0  0
 34 32  2  0  0  0  0
 34 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002835

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H28ClN3O2.CH4O3S/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;1-5(2,3)4/h2-3,5-8,17H,4,9-16H2,1H3;1H3,(H,2,3,4)

> <INCHI_KEY>
LAYQZXHSBQXCFR-UHFFFAOYSA-N

> <FORMULA>
C24H32ClN3O5S

> <MOLECULAR_WEIGHT>
510.05

> <EXACT_MASS>
509.17512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
46.15480202398334

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
0

> <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>
DBSALT002835

> <NAME>
OPC-14523 mesylate

> <DRUG_DRUGBANK_ID>
DB05422

> <DRUG_NAME>
OPC-14523

> <CAS_NUMBER>
260369-93-5

> <UNII>
H9J1LZ3AAH

$$$$