15604015
  -OEChem-10051722523D

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   -4.7574   -3.0390   -0.5763 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    0.7195    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2955    1.9152   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    2.9321    1.2331 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7069    2.9186   -1.2752 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4158    0.5476   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    1.5670    1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    1.5561   -1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0494    2.7131    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881    2.6941   -1.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    3.7103   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6474   -0.6563   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7835    1.7183   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4599   -1.0411    1.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4574   -1.5203   -1.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0824   -2.2894    1.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799   -2.7686   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6753    0.7491    1.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8923   -3.1532   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0542   -0.5778    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9737   -1.7238    1.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821   -0.6470   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348   -2.9233    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204   -1.8947   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8098    3.4995    2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0417    3.4798   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3550    1.7399    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.0355    2.1779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2122    1.0257   -2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5072    1.7082   -1.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1188    3.8907    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430   -0.4117    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8304   -1.2469   -1.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12764

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC=C(C=C1)C12CC3CC(CC(C3)(C1)C(=O)NCC1=CC=NC=C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O/c24-20-3-1-19(2-4-20)22-10-17-9-18(11-22)13-23(12-17,15-22)21(27)26-14-16-5-7-25-8-6-16/h1-8,17-18H,9-15H2,(H,26,27)

> <INCHI_KEY>
CAOTVXGYTWCKQE-UHFFFAOYSA-N

> <FORMULA>
C23H25ClN2O

> <MOLECULAR_WEIGHT>
380.92

> <EXACT_MASS>
380.1655411

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.192095693801456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-chlorophenyl)-N-[(pyridin-4-yl)methyl]adamantane-1-carboxamide

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.341206200333334

> <ALOGPS_LOGS>
-6.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.120974925780292

> <JCHEM_PKA_STRONGEST_BASIC>
5.020436630241021

> <JCHEM_POLAR_SURFACE_AREA>
41.99

> <JCHEM_REFRACTIVITY>
106.93779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)adamantane-1-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$