25011732
  -OEChem-10051720533D

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   -1.0639   -0.2910    0.3263 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0504   -0.0181   -1.3901 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6614   -3.2436    0.4313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0027    0.5065   -0.2647 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2003    1.6673    0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.0778    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3471    0.1384    1.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932   -1.2170   -0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2179   -0.3679   -0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726   -1.8250    0.3130 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2671   -1.6040   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987   -0.6913   -1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8420   -0.2214   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520   -0.0559   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7462    0.0129    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4690    0.8205   -1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967   -0.6738    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787    1.1525   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2771    1.2891    0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0000    2.0967   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9040    2.3311    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0682   -0.0832    0.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    1.7432   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5951    1.1252    0.3937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    0.8418   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840    2.4851    0.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0638    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019    1.8405    2.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6306    0.5117    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3938   -0.7185    2.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0274   -2.3323   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1272   -1.7853   -1.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7989    0.7662   -1.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4355   -3.7305    0.8816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -1.7495   -1.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4652   -0.6506   -2.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0427   -0.7899    1.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7093    2.9080   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4604    2.6841   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06919

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](N)(CC1=CC=CC=C1)C(=O)N1CCC[C@@]1([H])C(=O)NCC1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24ClN3O2/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/h1-4,6-9,12,18-19H,5,10-11,13-14,23H2,(H,24,26)/t18-,19+/m1/s1

> <INCHI_KEY>
CJHLRGCXPGIPCB-MOPGFXCFSA-N

> <FORMULA>
C21H24ClN3O2

> <MOLECULAR_WEIGHT>
385.887

> <EXACT_MASS>
385.155704734

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.83415451509765

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20427740982433

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
2.559012879

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.200654423139738

> <JCHEM_PKA_STRONGEST_BASIC>
7.701542827541178

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
106.23910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$