Mrv0541 08221313352D          

 35 37  0  0  1  0            999 V2000
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   -0.1374   -2.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771   -2.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    2.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5663    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    2.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5663   -1.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5663    1.2534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5771    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915   -0.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2808    0.8409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0060    0.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1374    1.2534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    0.0159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205    1.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5564    1.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  2  2  0  0  0  0
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  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
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 15 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000007

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=CC=C1.[H][C@@]1(N)CCCN(C1)C1=CC(=O)N(C)C(=O)N1CC1=CC=CC=C1C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N5O2.C7H6O2/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;8-7(9)6-4-2-1-3-5-6/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3;1-5H,(H,8,9)/t15-;/m1./s1

> <INCHI_KEY>
KEJICOXJTRHYAK-XFULWGLBSA-N

> <FORMULA>
C25H27N5O4

> <MOLECULAR_WEIGHT>
461.513

> <EXACT_MASS>
461.206304377

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965882444667614

> <JCHEM_AVERAGE_POLARIZABILITY>
35.033985373950166

> <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; benzoic acid

> <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>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.465537846135485

> <JCHEM_POLAR_SURFACE_AREA>
93.67000000000002

> <JCHEM_REFRACTIVITY>
104.26320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000007

> <NAME>
Alogliptin benzoate

> <DRUG_DRUGBANK_ID>
DB06203

> <DRUG_NAME>
Alogliptin

> <CAS_NUMBER>
850649-62-6

> <UNII>
EEN99869SC

$$$$