Mrv2304 04252416162D          

 37 38  0  0  1  0            999 V2000
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   -5.2125    0.3040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.6414    0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3559   -0.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4980   -0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7836    0.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7836   -1.0653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -0.2403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0691    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547   -1.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9257   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2112    0.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9257    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6402    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542    2.2166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4018    1.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0157    1.2061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2125   -0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9270    0.9971    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  7  9  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003497

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](CC(O)=O)C(O)=O.N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC1=C(F)C=C(F)C(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15F6N5O.C4H6O5/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22;5-2(4(8)9)1-3(6)7/h4,6,9H,1-3,5,7,23H2;2,5H,1H2,(H,6,7)(H,8,9)/t9-;2-/m10/s1

> <INCHI_KEY>
ASAFEPPKGUGNEZ-AMMWVCRBSA-N

> <FORMULA>
C20H21F6N5O6

> <MOLECULAR_WEIGHT>
541.407

> <EXACT_MASS>
541.139602394

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.8165240086264287

> <JCHEM_AVERAGE_POLARIZABILITY>
32.4828840456301

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-hydroxybutanedioic acid; (3R)-3-amino-1-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <JCHEM_LOGP>
1.257216275666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.664932711450613

> <JCHEM_POLAR_SURFACE_AREA>
77.04

> <JCHEM_REFRACTIVITY>
87.49459999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(-)-malic acid; sitagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003497

> <NAME>
Sitagliptin malate

> <DRUG_DRUGBANK_ID>
DB01261

> <DRUG_NAME>
Sitagliptin

> <CAS_NUMBER>
1240039-02-4

> <UNII>
6Q9M3E3GG7

$$$$