42615254
  -OEChem-10051720583D

 57 59  0     1  0  0  0  0  0999 V2000
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   -0.8034    0.6439   -0.3708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3413    2.2539    1.7633 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -1.3040    0.2820 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8542   -0.2206    0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7225   -1.3164    0.9702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7134    0.7525   -0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0640    0.5277    1.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5632   -2.0444   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544    0.0211   -1.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453    1.2474    0.8386 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.4092   -1.0731   -0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -0.2426   -0.8125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6846    0.3041   -2.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881    1.8303   -1.2187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    1.7953   -2.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.2916    0.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707   -0.1380    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2476   -1.4548    1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321   -1.0532    0.4973 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1345    0.1628    0.8199 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235   -1.8967   -0.4433 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3284    0.5355    0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3172   -1.5239   -1.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9198   -0.3080   -0.7385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1516   -0.7182   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0887    1.4898   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7319    1.2539    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -0.1627    2.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9029   -2.6074   -0.7474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8936   -0.4218   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1997    0.7374   -2.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1241    1.7478   -0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9461   -1.6201   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1672   -0.6155   -0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1078   -1.2708   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618   -0.1395   -2.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7341    0.1166   -2.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9612    2.7487   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    1.7321   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1920    2.3110   -1.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    2.2714   -3.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0696    2.9406    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5661    2.7700    1.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8756   -2.0900   -0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2956   -2.5068    1.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7774   -2.1805   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8497   -0.0306   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07190

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(CC1CCCCC1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30ClN3O2/c22-17-9-4-8-16(12-17)14-24-20(26)19-10-5-11-25(19)21(27)18(23)13-15-6-2-1-3-7-15/h4,8-9,12,15,18-19H,1-3,5-7,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

> <INCHI_KEY>
JGFCNVHEEMBVJG-MOPGFXCFSA-N

> <FORMULA>
C21H30ClN3O2

> <MOLECULAR_WEIGHT>
391.935

> <EXACT_MASS>
391.202654926

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9300732475813059

> <JCHEM_AVERAGE_POLARIZABILITY>
41.642261410507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2R)-2-amino-3-cyclohexylpropanoyl]-N-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxamide

> <ALOGPS_LOGP>
3.26

> <JCHEM_LOGP>
3.0267767599999997

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.267500598275056

> <JCHEM_PKA_STRONGEST_BASIC>
8.123873655783177

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
107.29449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$