Mrv1718010261720032D          

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   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 30 31  1  0  0  0  0
 10 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01612

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=C(Cl)C(Cl)=C(C=C1)N1CCN(CCCCOC2=CC3=C(CCC(=O)N3)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27Cl2N3O3/c24-22-19(6-7-20(29)23(22)25)28-12-10-27(11-13-28)9-1-2-14-31-17-5-3-16-4-8-21(30)26-18(16)15-17/h3,5-7,15,29H,1-2,4,8-14H2,(H,26,30)

> <INCHI_KEY>
YZIVLADPQQPFLO-UHFFFAOYSA-N

> <FORMULA>
C23H27Cl2N3O3

> <MOLECULAR_WEIGHT>
464.39

> <EXACT_MASS>
463.1429471

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.728936598790554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(2,3-dichloro-4-hydroxyphenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.278838402394788

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.5121106952651

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.252995456485465

> <JCHEM_PKA_STRONGEST_BASIC>
7.3387605425376385

> <JCHEM_POLAR_SURFACE_AREA>
65.03999999999999

> <JCHEM_REFRACTIVITY>
126.31729999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{4-[4-(2,3-dichloro-4-hydroxyphenyl)piperazin-1-yl]butoxy}-3,4-dihydro-1H-quinolin-2-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01612

> <NAME>
4-Hydroxyaripiprazole

> <UNII>
YS6K7Q8UP4

$$$$