Mrv1909 12091920532D          

 31 33  0  0  0  0            999 V2000
   -0.7732   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7732    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4877   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7897   -2.2136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022   -1.4990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0587   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6558    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4248   -1.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364    0.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -1.2872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6643   -0.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4582   -0.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3457   -0.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    1.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3457    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  4 11  1  0  0  0  0
  3  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  2  1  0  0  0  0
  2 11  2  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  6  9  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 16 14  2  0  0  0  0
 16 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  1  0  0  0  0
 22 23  1  0  0  0  0
 26 24  2  0  0  0  0
 24 27  1  0  0  0  0
 29 28  1  0  0  0  0
 29 27  2  0  0  0  0
 28 25  2  0  0  0  0
 25 26  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02850

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C=C1)C1=C(C)C(=CC=C1S(C)(=O)=O)C(=O)C1=C(O)N(N=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3

> <INCHI_KEY>
AVFXBZIGDFPGBY-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O5S

> <MOLECULAR_WEIGHT>
442.528

> <EXACT_MASS>
442.156242642

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
47.24954817852539

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-tert-butyl-4-{6-methanesulfonyl-4'-methoxy-2-methyl-[1,1'-biphenyl]-3-carbonyl}-1H-pyrazol-5-ol

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.193428273666667

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.140192830632568

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9304619287331666

> <JCHEM_PKA_STRONGEST_BASIC>
1.421414617837706

> <JCHEM_POLAR_SURFACE_AREA>
98.49

> <JCHEM_REFRACTIVITY>
131.22090000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1R,2S,6S,9R,11S)-11-(hydroxymethyl)-4,4,11-trimethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.0^{2,6}]dodecan-6-yl]methyl sulfamate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02850

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00327

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
DAS869

$$$$