6920596
  -OEChem-10051720583D

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    2.4711   -0.7510   -0.2293 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9379   -0.9278    0.4378 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6946    0.0122   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044    1.5106   -0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6664   -0.4555    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6904   -0.8360    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3841   -1.4645    0.5297 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6898    2.3338   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    0.3709    0.8038 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6580    1.8644    0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -2.2508   -0.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9883   -1.5648   -1.2480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6590   -0.4260    0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1675   -0.2497    0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647   -0.9010    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    1.0689   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5665   -0.2164    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4067   -2.3221    0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3426    1.7536   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5555    1.1109   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1600   -0.1667   -1.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8553    1.7332    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9114   -1.5149    0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4504    3.3921   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    2.2548   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5940    2.4297    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2313    2.0770    1.9075 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07222

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CN(C2CCCCC2)C(=O)C1)C(=O)NC1=C(C)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClN2O2/c1-12-7-8-14(19)10-16(12)20-18(23)13-9-17(22)21(11-13)15-5-3-2-4-6-15/h7-8,10,13,15H,2-6,9,11H2,1H3,(H,20,23)/t13-/m0/s1

> <INCHI_KEY>
RJWMDETWDDESBP-ZDUSSCGKSA-N

> <FORMULA>
C18H23ClN2O2

> <MOLECULAR_WEIGHT>
334.84

> <EXACT_MASS>
334.144805697

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7040141877085123e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.476203999684884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-N-(5-chloro-2-methylphenyl)-1-cyclohexyl-5-oxopyrrolidine-3-carboxamide

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
3.373757235666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.749788857430135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1239918402606348

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.37800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$