Mrv1909 09301917362D          

 35 37  0  0  0  0            999 V2000
   -0.7145   -0.3845    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
    0.0000   -1.6221    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    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7046    1.2595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4882    1.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7063    2.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -2.3367    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
    1.4289   -1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    1.8412   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    3.8021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    4.5868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0466    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7494    5.0284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4945    4.2437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5565    5.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7916    2.8459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    5.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6876    4.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8114    5.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1705    5.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    4.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4676    4.1452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914    2.3367    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 16  2  0  0  0  0
 16  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  3  0  0  0  0
  8 14  1  0  0  0  0
 15  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  3  0  0  0  0
 17 20  1  0  0  0  0
 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 33  1  1  0  0  0
 22 24  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  1  0  0  0
 26 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 30  1  6  0  0  0
 27 25  1  0  0  0  0
 23 27  1  0  0  0  0
 27 31  1  6  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
 10 35  1  0  0  0  0
 35 11  1  0  0  0  0
 28 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02825

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C#N)C1=CC(=CC(CN2CN(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=N2)=C1)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H29N5O7/c1-22(2,9-24)14-5-13(6-15(7-14)23(3,4)10-25)8-27-12-28(11-26-27)35-21-18(31)16(29)17(30)19(34-21)20(32)33/h5-7,11,16-19,21,29-31H,8,12H2,1-4H3,(H,32,33)/t16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
NXUHVESOXKLBGA-DAZJWRSOSA-N

> <FORMULA>
C23H29N5O7

> <MOLECULAR_WEIGHT>
487.513

> <EXACT_MASS>
487.206698294

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.432261438242136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.17858613194775336

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.183140239765041

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.419147282794244

> <JCHEM_PKA_STRONGEST_BASIC>
2.735610218510153

> <JCHEM_POLAR_SURFACE_AREA>
182.87

> <JCHEM_REFRACTIVITY>
119.97689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.93e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02825

> <NAME>
Anastrozole glucuronide metabolite

$$$$