16656685
  -OEChem-10051722353D

 38 39  0     1  0  0  0  0  0999 V2000
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   -4.6844   -0.7841    0.6388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0787    1.6112   -1.5480 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    0.1236   -1.9398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4469   -0.3213    0.2702 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    0.3881    0.2342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5676   -3.2775    0.0870 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877    0.5779   -0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0254    1.4453    0.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4865    1.0608    0.7303 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0880   -0.7203   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5514   -1.1568    0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    1.8691   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0752    0.1728   -0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -2.5992   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4584   -0.0322   -0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -0.7763   -0.9873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8185    0.5285    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372   -0.9686   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1174    0.3361    1.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267   -0.4124    0.7021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3595    1.0466   -1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    1.1826    1.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276    2.5124    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    1.1256    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7296   -1.4283    0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.2166   -1.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3262    0.3030    1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149   -2.6759   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5739   -3.0308    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2147    3.4785   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2193   -2.9150   -0.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4467   -4.2657   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0497   -1.2203   -1.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    1.1444    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3452   -1.5521   -1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4236    0.7754    2.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -0.5607    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
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  8 22  1  0  0  0  0
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  9 24  1  0  0  0  0
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 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
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 17 34  1  0  0  0  0
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 19 21  2  0  0  0  0
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 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11821

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC(=O)N1C[C@@H](C[C@H]1C(O)=O)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H17N3O4/c15-7-12(18)17-8-10(6-11(17)14(20)21)16-13(19)9-4-2-1-3-5-9/h1-5,10-11H,6-8,15H2,(H,16,19)(H,20,21)/t10-,11+/m1/s1

> <INCHI_KEY>
BIZKIHUJGMSVFD-MNOVXSKESA-N

> <FORMULA>
C14H17N3O4

> <MOLECULAR_WEIGHT>
291.307

> <EXACT_MASS>
291.121906039

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.068000286351776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-3.2580208946940323

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.079716686857715

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.316643881777726

> <JCHEM_PKA_STRONGEST_BASIC>
8.132357903146731

> <JCHEM_POLAR_SURFACE_AREA>
112.73

> <JCHEM_REFRACTIVITY>
74.0796

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4R)-1-(2-aminoacetyl)-4-benzamidopyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$