6918537
  -OEChem-03312112223D

 47 50  0     1  0  0  0  0  0999 V2000
   -3.4518    1.7245    2.1907 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.9599   -0.2274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3537   -1.1996   -0.1937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0675    0.1718   -0.3340 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3956   -1.0926    1.8535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7055   -0.6443   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3011    0.8614    1.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    0.7509   -1.4429 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1679   -1.2139   -0.0621 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8743    0.2822    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9690    0.1697   -1.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7393   -1.7888   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5483    1.6637   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3188   -0.2895    1.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4095   -0.4014   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392   -0.1386   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0229   -0.7377   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4662   -0.2418   -0.4569 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9375    1.6264   -0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1839    1.0271   -0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    2.1480   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -0.7175    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5755    1.3260   -2.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945   -2.0317    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6709   -0.2552    1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.1418    1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8413   -0.4609   -2.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913    1.0225   -1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5691   -2.3881    0.8169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343   -2.4704   -0.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    2.5084   -0.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507    2.1109   -0.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3400    0.1097    1.2085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1734   -0.8534    2.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4309   -0.0014   -1.3486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3205   -1.0533   -2.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2486   -1.8178   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3621    2.0663    2.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5656    0.4545   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6174    0.5060    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5460   -1.0405   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    1.9977    0.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4882    1.8872   -1.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1186    1.1099   -2.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2408    1.0710   -0.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446    2.2717    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4954    3.1095   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 38  1  0  0  0  0
  2 17  2  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 37  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 22  3  0  0  0  0
  6 10  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
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  7 14  1  0  0  0  0
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  8 23  1  0  0  0  0
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  9 24  1  0  0  0  0
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 21 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04876

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1

> <INCHI_KEY>
SYOKIDBDQMKNDQ-XWTIBIIYSA-N

> <FORMULA>
C17H25N3O2

> <MOLECULAR_WEIGHT>
303.3993

> <EXACT_MASS>
303.194677059

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0012411403274553

> <JCHEM_AVERAGE_POLARIZABILITY>
33.16963821419603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carbonitrile

> <ALOGPS_LOGP>
1.12

> <JCHEM_LOGP>
-0.2173945336666661

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.70523500096011

> <JCHEM_PKA_STRONGEST_BASIC>
9.03411718192587

> <JCHEM_POLAR_SURFACE_AREA>
76.36

> <JCHEM_REFRACTIVITY>
81.9991

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vildagliptin

> <JCHEM_VEBER_RULE>
0

$$$$