Mrv1909 12152018032D          

 32 35  0  0  0  0            999 V2000
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   -0.2228   -1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -0.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -0.3758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -1.1191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529   -1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700   -1.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656   -2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206   -1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062   -1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2228   -0.2941    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1897    0.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -1.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3662    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0807    1.3559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7951    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9386    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6530    2.5934    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    2.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5096    2.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6517    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9373    0.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
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  3 14  1  0  0  0  0
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 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  2  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16042

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=C2CCN(C)CCC2=C1)S(=O)(=O)C1=CC=C(OCC2=CC=C(Cl)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26ClNO4S/c1-27-13-11-19-15-24(30-2)25(16-20(19)12-14-27)32(28,29)23-9-7-22(8-10-23)31-17-18-3-5-21(26)6-4-18/h3-10,15-16H,11-14,17H2,1-2H3

> <INCHI_KEY>
HIBWHHQXUSKNOV-UHFFFAOYSA-N

> <FORMULA>
C25H26ClNO4S

> <MOLECULAR_WEIGHT>
472.0

> <EXACT_MASS>
471.1271072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7971061057722566

> <JCHEM_AVERAGE_POLARIZABILITY>
50.63660419474786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[(4-chlorophenyl)methoxy]benzenesulfonyl}-8-methoxy-3-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

> <ALOGPS_LOGP>
4.57

> <JCHEM_LOGP>
5.211202200666666

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.594247157978495

> <JCHEM_POLAR_SURFACE_AREA>
55.84

> <JCHEM_REFRACTIVITY>
128.54129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16042

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SB-773812

$$$$