36910
  -OEChem-10061700253D

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    1.8763    0.9510   -0.1725 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1303    2.2126   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2357    0.8371    1.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274    1.4638   -1.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0213    0.0872    0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1828    2.0637    0.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    0.2338   -0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3333    1.1128    0.7463 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1049    0.1571    0.5246 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7838    0.1656   -0.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3507   -0.5831    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9695   -0.7007   -0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4371   -1.9646    0.2629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4127    0.1156   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7698   -1.9532    0.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0392    0.1928   -2.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -2.6473   -0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610   -0.5672   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8648   -2.7535    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3592   -1.0486    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6473   -1.9486   -0.7123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1594   -2.3012    0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7281   -0.8163    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    2.7435    1.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5381    0.7885   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0634    0.5127    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730   -0.3756    1.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -0.4785   -0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1954    2.4495    1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6156   -2.5204    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    1.1891   -0.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13564

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(CN1CCN(CC(O)C(OC)C2=CC=CC=C2)CC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O3/c1-27-22(19-9-5-3-6-10-19)18-25-15-13-24(14-16-25)17-21(26)23(28-2)20-11-7-4-8-12-20/h3-12,21-23,26H,13-18H2,1-2H3

> <INCHI_KEY>
VSTNNAYSCJQCQI-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O3

> <MOLECULAR_WEIGHT>
384.52

> <EXACT_MASS>
384.241292898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
43.707768305121625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methoxy-3-[4-(2-methoxy-2-phenylethyl)piperazin-1-yl]-1-phenylpropan-2-ol

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.881483460666665

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.724139728328048

> <JCHEM_PKA_STRONGEST_BASIC>
7.79019854661452

> <JCHEM_POLAR_SURFACE_AREA>
45.17

> <JCHEM_REFRACTIVITY>
112.65329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zipeprol

> <JCHEM_VEBER_RULE>
0

$$$$