9847259
  -OEChem-10261720033D

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  -10.1633   -1.5971    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7425    0.8937    1.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0754    0.6881    0.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8371    0.0602    0.3342 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5436    0.9099    0.3404 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8039   -0.7843   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4113    0.8469    1.4986 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2724    0.4449    0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1809   -0.3219    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888    1.1801   -0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818    0.2319   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655    0.4747   -0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4488   -1.1454   -0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7662   -1.8595   -0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4961    0.0600   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9180   -1.9649    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    0.2282   -0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0596    0.2690   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472   -1.2304    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8722   -1.1600    0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030    0.9378   -0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002   -1.8044   -0.8103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072   -1.0998   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    0.2801    0.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9609    2.1951   -0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5083    1.9067    1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -0.3311    0.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307   -0.0556   -0.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    1.9733   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01612

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$