25113126
  -OEChem-10051720523D

 44 45  0     1  0  0  0  0  0999 V2000
   -5.3219    2.0085   -1.6949 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0255   -1.4805   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0258    0.4377   -0.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2713    0.4527    0.4971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7851   -1.3708    0.2672 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180    1.0756   -1.8935 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -0.1342    1.1075 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6350    0.8907    2.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1104    2.2183    1.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.8529    0.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -0.2990   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -0.3105    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    0.4283   -0.6302 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6154   -0.5383   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8674   -1.7372   -0.6175 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344   -1.2789    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1436   -1.0279   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    0.0368   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -1.4338    0.8413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733    0.6954   -0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0712   -0.7753    1.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5151    0.2893    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3408   -1.0992    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1509    0.7098    3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4430    0.8841    2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3909    2.5770    0.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2288    2.9984    2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6365    2.4946    0.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2523    1.9189    1.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7304    1.1836    0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5077    0.0177   -1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4152   -1.2767   -1.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6766   -1.9082    1.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076   -2.8213   -0.5398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724   -1.5253   -1.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    1.5745   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3902    1.7751   -1.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1300   -1.9528    0.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8358   -1.8863    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -0.5750    1.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0078    0.3542   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -2.2620    1.4597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6487   -1.0914    2.0301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4411    0.7932    0.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
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  5 33  1  0  0  0  0
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  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
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  7 23  1  0  0  0  0
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 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06878

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H22ClN3O2/c1-2-13(18)16(22)20-8-4-7-14(20)15(21)19-10-11-5-3-6-12(17)9-11/h3,5-6,9,13-14H,2,4,7-8,10,18H2,1H3,(H,19,21)/t13-,14+/m1/s1

> <INCHI_KEY>
OTYYXGRJXJFTCD-KGLIPLIRSA-N

> <FORMULA>
C16H22ClN3O2

> <MOLECULAR_WEIGHT>
323.818

> <EXACT_MASS>
323.14005467

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.932473376786715

> <JCHEM_AVERAGE_POLARIZABILITY>
33.67962293300417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
1.4252089063333337

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.167873645700467

> <JCHEM_PKA_STRONGEST_BASIC>
8.140161160411227

> <JCHEM_POLAR_SURFACE_AREA>
75.43

> <JCHEM_REFRACTIVITY>
86.1441

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$