40636608
  -OEChem-10051720563D

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   -0.1527    0.8628   -0.3199 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5576   -0.7569   -0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -0.5754    0.4054 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292   -0.0837   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.4328   -0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429   -0.4702    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -0.6399    1.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4113   -1.2390    0.6352 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9708    2.1685   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0772    0.2688    0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8808    1.7800    0.7734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7502   -2.1986   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0468   -1.6614   -1.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -0.1840    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465    0.1495    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -0.3759    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9350    1.4081   -0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4537    0.3570    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -1.7283    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    2.1409   -0.7843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3422    1.6155   -0.4946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3046   -0.4128   -1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.8034    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336    1.6891   -1.2077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9216   -1.5524    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2698   -0.2354    1.8767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.3933    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2028   -1.2515    1.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -1.7763    1.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974    3.2504   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4709    1.9368   -1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419   -0.0724   -0.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778    0.0210    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8531    2.2728    0.6610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4459    2.1413    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0135   -2.2309   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9365   -3.2087   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0060   -1.4903    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0013    1.8866   -0.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8901   -1.7327    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4291   -2.0676    1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07090

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23ClN2O2/c1-12-15(19)8-5-9-16(12)20-18(23)13-10-17(22)21(11-13)14-6-3-2-4-7-14/h5,8-9,13-14H,2-4,6-7,10-11H2,1H3,(H,20,23)/t13-/m0/s1

> <INCHI_KEY>
NJNMAZNXKKBTPS-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>
-1.4776660530603994e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
36.25589298576212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.373757235666666

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.808885492974822

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1239883239560027

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
92.378

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$