Mrv1909 03102022322D          

 26 29  0  0  0  0            999 V2000
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   -1.1348    0.3604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4059    0.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8640    0.7463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3228    0.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4059    1.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802   -0.4541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4379   -0.4541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6953    0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    0.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9662    1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9662    2.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0091   -1.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2956   -0.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -0.4541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -0.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8491   -1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -1.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1348   -2.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -2.2138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812   -1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4203   -0.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2956   -2.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8269   -2.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2937   -2.1469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  3  0  0  0  0
  8 13  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  1  1  0  0  0
  7 15  1  1  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 25 19  1  0  0  0  0
 19 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 21  1  0  0  0  0
 24 18  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002375

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@@]12C[C@]1([H])N([C@@H](C2)C#N)C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1

> <INCHI_KEY>
AFNTWHMDBNQQPX-NHKADLRUSA-N

> <FORMULA>
C18H27N3O3

> <MOLECULAR_WEIGHT>
333.432

> <EXACT_MASS>
333.205241741

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8877640971440997

> <JCHEM_AVERAGE_POLARIZABILITY>
33.7607165826893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile hydrate

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.07953443200000038

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.743205216079474

> <JCHEM_PKA_STRONGEST_BASIC>
7.8981657875150555

> <JCHEM_POLAR_SURFACE_AREA>
90.35000000000001

> <JCHEM_REFRACTIVITY>
83.9913

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
saxagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002375

> <NAME>
Saxagliptin monohydrate

> <DRUG_DRUGBANK_ID>
DB06335

> <DRUG_NAME>
Saxagliptin

> <CAS_NUMBER>
945667-22-1

> <UNII>
9GB927LAJW

$$$$