Mrv1909 03312116242D          

 23 26  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
    4.4593    1.7152    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
    3.2073   -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
    5.2131    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
    5.3526    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
    4.7717    0.0204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1694    0.3175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  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 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  1  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03319

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N2O4/c20-14(19-3-1-2-13(19)15(21)22)9-18-16-5-11-4-12(6-16)8-17(23,7-11)10-16/h11-13,18,23H,1-10H2,(H,21,22)/t11?,12?,13-,16?,17?/m0/s1

> <INCHI_KEY>
KWZNLUFQUDQQJU-FBXIQOIYSA-N

> <FORMULA>
C17H26N2O4

> <MOLECULAR_WEIGHT>
322.405

> <EXACT_MASS>
322.189257325

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0017486703326965

> <JCHEM_AVERAGE_POLARIZABILITY>
34.0077024962036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.41

> <JCHEM_LOGP>
-2.747766442975635

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.705235007199951

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.372490198441363

> <JCHEM_PKA_STRONGEST_BASIC>
9.036162644757546

> <JCHEM_POLAR_SURFACE_AREA>
89.87

> <JCHEM_REFRACTIVITY>
83.01979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.90e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03319

> <NAME>
Vildagliptin M20.7 metabolite

> <UNII>
TF6NS92SLH

$$$$