Mrv1909 09301917552D          

 35 37  0  0  0  0            999 V2000
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   -0.7145   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.2593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287   -1.6220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881    1.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    1.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4913    2.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    2.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8411   -2.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0164   -2.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -2.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -3.1944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1008   -4.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2723   -5.2421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6839   -4.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -5.5391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2970   -4.7321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3407   -5.7941    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7385   -6.0913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -4.4772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1692   -6.6011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2285   -6.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6701   -4.9449    0.0000 O   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 17  2  0  0  0  0
 17  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
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  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
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 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
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  8 15  1  0  0  0  0
 16  8  1  0  0  0  0
 17 18  1  0  0  0  0
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 19 20  3  0  0  0  0
 18 21  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  1  0  0  0
 24 26  1  0  0  0  0
 27 30  1  1  0  0  0
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 27 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 27  1  0  0  0  0
 25 29  1  0  0  0  0
 29 32  1  6  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02827

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C#N)C1=CC(CN2C=NC=N2)=CC(=C1)C(C)(COC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O7/c1-22(2,8-24)14-4-13(7-28-12-26-11-27-28)5-15(6-14)23(3,9-25)10-34-21-18(31)16(29)17(30)19(35-21)20(32)33/h4-6,11-12,16-19,21,29-31H,7,10H2,1-3H3,(H,32,33)/t16-,17-,18+,19-,21?,23?/m0/s1

> <INCHI_KEY>
RCRSVHSRIMHUKO-JUVIALTQSA-N

> <FORMULA>
C23H27N5O7

> <MOLECULAR_WEIGHT>
485.497

> <EXACT_MASS>
485.191048229

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
47.92891368539518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{2-cyano-2-[3-(1-cyano-1-methylethyl)-5-[(1H-1,2,4-triazol-1-yl)methyl]phenyl]-2-methylethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-0.02209048094464074

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.22795183959083

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9167615147711956

> <JCHEM_PKA_STRONGEST_BASIC>
1.9417687383250353

> <JCHEM_POLAR_SURFACE_AREA>
194.73999999999998

> <JCHEM_REFRACTIVITY>
131.52829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02827

> <NAME>
Hydroxyanastrozole glucuronide metabolite

$$$$