Mrv0541 07091309182D          

 25 29  0  0  0  0            999 V2000
   -0.2751   -4.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3569   -4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -3.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5499   -4.9906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5301   -4.2060    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8048   -4.2059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8517   -2.4835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1373   -2.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -3.6962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662   -2.8960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1373   -3.7210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5772   -2.4836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2319   -1.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012    0.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  1  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  6  0  0  0
 12  1  1  0  0  0  0
 12  6  1  6  0  0  0
 13  2  1  6  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 18  9  1  0  0  0  0
 16  7  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 18  8  1  0  0  0  0
 17  7  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 17  4  1  0  0  0  0
 16  3  1  0  0  0  0
 19  6  3  0  0  0  0
 14 20  1  6  0  0  0
 21 12  1  0  0  0  0
 21 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 15  2  0  0  0  0
 23 17  1  0  0  0  0
 24 18  1  0  0  0  0
 25 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00459

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12CC3(O)CC(O)(C1)CC(C2)(C3)[C@H](N)C(=O)N1[C@@H]2C[C@@H]2C[C@@H]1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H25N3O3/c19-6-12-1-11-2-13(11)21(12)15(22)14(20)16-3-10-4-17(23,7-16)9-18(24,5-10)8-16/h10-14,23-24H,1-5,7-9,20H2/t10?,11-,12+,13+,14+,16?,17?,18?/m0/s1

> <INCHI_KEY>
GAWUJFVQGSLSSZ-HREDRMPBSA-N

> <FORMULA>
C18H25N3O3

> <MOLECULAR_WEIGHT>
331.4094

> <EXACT_MASS>
331.189591681

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7974821647784881

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61816627190997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-1.4675356629999998

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.061242009791014

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.357703361772401

> <JCHEM_PKA_STRONGEST_BASIC>
7.5952577665013585

> <JCHEM_POLAR_SURFACE_AREA>
110.58000000000001

> <JCHEM_REFRACTIVITY>
85.62979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00459

> <NAME>
5-hydroxy saxagliptin

> <UNII>
PB91NV4HAN

$$$$