4615
  -OEChem-01302010203D

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    4.6715   -0.9317   -0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1678    0.7546   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6543   -2.2733   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3044    2.7392   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6829    3.0395   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0027   -0.3999    2.1504 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6775   -3.4904    1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491   -2.5118    2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8400   -0.7361    1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6055   -2.2815    1.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7138   -1.1861   -0.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6095   -2.6681   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12877

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C1NC2=C(C=CC=C2)N1CCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)

> <INCHI_KEY>
BAINIUMDFURPJM-UHFFFAOYSA-N

> <FORMULA>
C27H30N4O

> <MOLECULAR_WEIGHT>
426.564

> <EXACT_MASS>
426.241961602

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9053891722747595

> <JCHEM_AVERAGE_POLARIZABILITY>
48.79384935469528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{3-[4-(diphenylmethyl)piperazin-1-yl]propyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.624845892

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.915175589169955

> <JCHEM_PKA_STRONGEST_BASIC>
8.013260958889775

> <JCHEM_POLAR_SURFACE_AREA>
38.82

> <JCHEM_REFRACTIVITY>
130.9407

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gabexate

> <JCHEM_VEBER_RULE>
1

$$$$