Mrv1652301121721432D          

 35 38  0  0  1  0            999 V2000
   -1.1950   -2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5040   -1.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9961   -0.7267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7412    0.0580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5481   -0.1136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9606    0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    1.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6549    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    2.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9670    2.5730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    3.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    3.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0170    1.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3025    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4821    1.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    3.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -1.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4320   -0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2389   -1.9385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -3.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -3.5376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752   -3.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -4.2660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6859    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5109   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    0.0000    0.0000 O   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
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  1  6  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 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
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002154

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(O)(=O)=O.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.CH4O3S/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;1-5(2,3)4/h4-11,21-22,25,27H,3,12-16H2,1-2H3;1H3,(H,2,3,4)/t21-,22+,24+;

> <INCHI_KEY>
JGFCIQDZOHYVLW-WNYOANAGSA-N

> <FORMULA>
C25H34N2O6S2

> <MOLECULAR_WEIGHT>
522.68

> <EXACT_MASS>
522.185829171

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
47.98603594231936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <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; methanesulfonic acid

> <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>
0

> <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; methanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002154

> <NAME>
CP-866087 Mesylate

> <DRUG_DRUGBANK_ID>
DB12196

> <DRUG_NAME>
CP-866087

> <CAS_NUMBER>
519052-03-0

> <UNII>
C11T0WZN2R

$$$$