Mrv1652310201623352D          

 30 34  0  0  1  0            999 V2000
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    0.1168   -4.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6247   -3.9976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8797   -3.2130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0727   -3.3845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3398   -2.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9659   -2.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1387   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7812   -4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8676   -6.8085    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960   -7.1959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803   -7.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2549   -6.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 17  1  0  0  0  0
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  3 20  1  6  0  0  0
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 23 24  1  0  0  0  0
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 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12196

> <DATABASE_NAME>
drugbank

> <SMILES>
CC[C@]1([C@H]2CN(CC3(O)CC4=CC=CC=C4C3)C[C@@H]12)C1=CC=CC(NS(C)(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O3S/c1-3-24(19-9-6-10-20(11-19)25-30(2,28)29)21-14-26(15-22(21)24)16-23(27)12-17-7-4-5-8-18(17)13-23/h4-11,21-22,25,27H,3,12-16H2,1-2H3/t21-,22+,24+

> <INCHI_KEY>
ZBVPUFSKFGYNLC-FIDNPTQWSA-N

> <FORMULA>
C24H30N2O3S

> <MOLECULAR_WEIGHT>
426.58

> <EXACT_MASS>
426.197714008

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.981893929793884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[(1R,5S,6R)-6-ethyl-3-[(2-hydroxy-2,3-dihydro-1H-inden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl}methanesulfonamide

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
1.6343770181336694

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.17724302023889

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.726596981569838

> <JCHEM_PKA_STRONGEST_BASIC>
10.39612088978569

> <JCHEM_POLAR_SURFACE_AREA>
69.64

> <JCHEM_REFRACTIVITY>
119.00129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[(1R,5S,6R)-6-ethyl-3-[(2-hydroxy-1,3-dihydroinden-2-yl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]phenyl}methanesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12196

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CP-866087

> <SALTS>
CP-866087 Mesylate

$$$$