Mrv0541 06171316382D          

 25 27  0  0  1  0            999 V2000
    7.0056   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0056   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -8.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4346   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8635   -7.1812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -8.4187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -8.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925   -7.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -6.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -5.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7201   -5.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -8.4238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -9.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0093   -8.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780   -5.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3047   -5.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3046   -4.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5901   -4.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8633   -4.7065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8634   -5.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1402   -4.2890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  3  0  0  0  0
  7 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06203

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)C=C(N2CCC[C@@H](N)C2)N(CC2=C(C=CC=C2)C#N)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1

> <INCHI_KEY>
ZSBOMTDTBDDKMP-OAHLLOKOSA-N

> <FORMULA>
C18H21N5O2

> <MOLECULAR_WEIGHT>
339.3916

> <EXACT_MASS>
339.169524941

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965882444667614

> <JCHEM_AVERAGE_POLARIZABILITY>
35.638355373513306

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl}methyl)benzonitrile

> <ALOGPS_LOGP>
0.66

> <JCHEM_LOGP>
1.1556401523333337

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.465537846135485

> <JCHEM_POLAR_SURFACE_AREA>
93.66999999999999

> <JCHEM_REFRACTIVITY>
104.26319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06203

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Alogliptin

> <SYNONYMS>
Alogliptin; Alogliptina; Alogliptine; Alogliptinum

> <PRODUCTS>
Alogliptin; Alogliptin and Metformin Hydrochloride; Alogliptin and Pioglitazone; Incresync; Kazano; Nesina; Oseni; Vipdomet; Vipidia

> <SALTS>
Alogliptin benzoate

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