1261
  Mrv1902 04251919532D          

 43 46  0  0  1  0            999 V2000
    2.2014    0.3489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -0.2865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8368    1.3274    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008   -3.5725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -1.9225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -3.5725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869   -1.7649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -0.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    1.3594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7152   -0.6850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509    1.4456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    0.1399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1429    0.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008   -1.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5718   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0008   -1.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0083    0.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863   -3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -1.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -2.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5718   -3.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574   -3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1442   -0.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4297   -1.9225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731   -0.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2876   -1.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8586   -1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5731   -2.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8586   -1.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2876   -1.9225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5731   -3.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1442   -2.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0021   -2.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7165   -1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0021   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0021    0.1399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5 26  1  0  0  0  0
  6 28  1  0  0  0  0
  7 19  2  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 18 11  1  6  0  0  0
 12 21  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 24 27  2  0  0  0  0
 25 26  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 30  1  0  0  0  0
 32 33  1  0  0  0  0
 33 42  1  6  0  0  0
 32 34  1  0  0  0  0
 35 38  1  6  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  1  0  0  0
 37 35  1  0  0  0  0
 33 37  1  0  0  0  0
 37 40  1  1  0  0  0
 42 41  1  0  0  0  0
 42 43  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02433

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(OC(=O)N[C@@H](CC(=O)N2CCN3C(C2)=NN=C3C(F)(F)F)CC2=CC(F)=C(F)C=C2F)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H23F6N5O9/c24-10-6-12(26)11(25)4-8(10)3-9(30-22(41)43-20-17(38)15(36)16(37)18(42-20)19(39)40)5-14(35)33-1-2-34-13(7-33)31-32-21(34)23(27,28)29/h4,6,9,15-18,20,36-38H,1-3,5,7H2,(H,30,41)(H,39,40)/t9-,15+,16+,17-,18+,20?/m1/s1

> <INCHI_KEY>
GKDZQUQEXZXGMZ-HQPXMBHSSA-N

> <FORMULA>
C23H23F6N5O9

> <MOLECULAR_WEIGHT>
627.453

> <EXACT_MASS>
627.139996319

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
50.898799241077256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-({[(2R)-4-oxo-4-[3-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
-0.39833359666666607

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.125626032410047

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2779166013093644

> <JCHEM_PKA_STRONGEST_BASIC>
0.6620547226227742

> <JCHEM_POLAR_SURFACE_AREA>
196.56999999999996

> <JCHEM_REFRACTIVITY>
126.09149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-(sulfoamino)-1-[3-(trifluoromethyl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02433

> <NAME>
Sitagliptin M4 Metabolite

$$$$