Mrv1909 03312116212D          

 22 25  0  0  1  0            999 V2000
    4.3037   -2.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    1.7152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304    0.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    1.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5563   -0.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -2.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3405   -1.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   -1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0304   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074   -2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -2.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    0.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    1.3797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5458    2.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    1.9928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    2.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3848    0.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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
  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  1  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04876

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB04876

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Vildagliptin

> <SYNONYMS>
Vildagliptin; Vildagliptina

> <PRODUCTS>
Eucreas; Galvus; Icandra; Jalra; Vildagliptin/metfo Rmin Hydrochloride Accord; Vildagliptin/metformin Hydrochloride Accord; Xiliarx; Zomarist

> <INTERNATIONAL_BRANDS>
EQUA

$$$$