11978813
  -OEChem-10051722033D

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    4.8766   -0.2252   -0.2087 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4586    1.0995   -0.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2309    1.5131   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8010   -1.1242    0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3042    0.2235    0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4834   -2.0394   -0.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7840   -2.5226   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5622    2.1605    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.7765   -0.9295   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.1462    0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7947   -1.0824    0.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1089   -1.7042    1.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676    1.9124    0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    1.9509   -0.9771 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09128

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZKIAIYBUSXZPLP-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)

> <INCHI_KEY>
ZKIAIYBUSXZPLP-UHFFFAOYSA-N

> <FORMULA>
C25H27N3O2S

> <MOLECULAR_WEIGHT>
433.57

> <EXACT_MASS>
433.182398295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.47918205026148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.6497025926666655

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.563770516890099

> <JCHEM_PKA_STRONGEST_BASIC>
8.398200642482388

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
129.1602

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brexpiprazole

> <JCHEM_VEBER_RULE>
0

$$$$