Mrv1902 02141916452D          

 48 51  0  0  0  0            999 V2000
    0.6126    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2452    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8163    4.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5307   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -2.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    4.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153    3.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5307    0.9759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5307    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8003    3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5307    3.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    3.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    3.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018   -3.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6126   -4.3865    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106   -3.2595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -4.6884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -0.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    1.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    3.1490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0378    4.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0086    2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6413    2.2134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163   -3.5615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8163    2.2134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -1.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4983    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    1.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    2.8838    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    2.0588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128    2.0588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1018    1.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5307    1.8009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1748    3.1284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 13  1  0  0  0  0
 16  4  1  0  0  0  0
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 17 11  1  0  0  0  0
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 18  7  1  0  0  0  0
 19  8  2  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 20 16  2  0  0  0  0
 21  5  2  0  0  0  0
 21 20  1  0  0  0  0
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 27 13  1  0  0  0  0
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 15 28  1  0  0  0  0
 29 22  2  0  0  0  0
 30 22  1  0  0  0  0
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 34 31  2  0  0  0  0
 34 32  2  0  0  0  0
 38 36  1  0  0  0  0
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 45 43  2  0  0  0  0
 45 44  2  0  0  0  0
 14 46  1  6  0  0  0
 15 47  1  6  0  0  0
 48 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05188

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.[H]C1(CC2=C(C1)C(=CC=C2)S(=O)(=O)N1[C@@]([H])(C)CN(C[C@@]1([H])C)C1=CC=C(OC(F)(F)F)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H25F3N2O5S.C7H8O3S/c1-14-12-27(18-6-8-19(9-7-18)33-23(24,25)26)13-15(2)28(14)34(31,32)21-5-3-4-16-10-17(22(29)30)11-20(16)21;1-6-2-4-7(5-3-6)11(8,9)10/h3-9,14-15,17H,10-13H2,1-2H3,(H,29,30);2-5H,1H3,(H,8,9,10)/t14-,15+,17?;

> <INCHI_KEY>
SUTQDFLDQUPTKX-QVLMFNNZSA-N

> <FORMULA>
C30H33F3N2O8S2

> <MOLECULAR_WEIGHT>
670.72

> <EXACT_MASS>
670.163042868

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
47.476484945330725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid; 4-{[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]sulfonyl}-2,3-dihydro-1H-indene-2-carboxylic acid

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
4.884482204385489

> <ALOGPS_LOGS>
-4.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8957454146942716

> <JCHEM_PKA_STRONGEST_BASIC>
2.8583573870014205

> <JCHEM_POLAR_SURFACE_AREA>
87.15

> <JCHEM_REFRACTIVITY>
115.58689999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2R,6S)-2,6-dimethyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-ylsulfonyl]-2,3-dihydro-1H-indene-2-carboxylic acid; para-toluene sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05188

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
KD3010

$$$$