Mrv1652312081619482D          

 48 51  0  0  1  0            999 V2000
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    0.0000    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -0.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8250   -1.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5433   -0.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8288   -1.1932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8288   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1144   -2.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999   -2.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3999   -1.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6153   -0.9383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304   -1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8929   -2.3202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929   -0.8912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0679   -0.8912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6554   -1.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -1.6057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4179   -0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304   -0.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554   -0.1768    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6554    1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
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  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
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 13 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001717

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1)S(O)(=O)=O.CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=CC=C(Cl)C=N2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30ClN7O4S.C7H8O3S/c1-31(2)24(36)13-4-6-15(27-20(33)21(34)30-19-7-5-14(25)11-26-19)17(10-13)28-22(35)23-29-16-8-9-32(3)12-18(16)37-23;1-6-2-4-7(5-3-6)11(8,9)10/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34);2-5H,1H3,(H,8,9,10)/t13-,15-,17+;/m0./s1

> <INCHI_KEY>
ZLFZITWZOYXXAW-QXXZOGQOSA-N

> <FORMULA>
C31H38ClN7O7S2

> <MOLECULAR_WEIGHT>
720.26

> <EXACT_MASS>
719.1962666

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_POLARIZABILITY>
57.01055471419892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylbenzene-1-sulfonic acid; N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine-2-amido}cyclohexyl]ethanediamide

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
0.9016595426666651

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.324371348477477

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.74498638343968

> <JCHEM_PKA_STRONGEST_BASIC>
6.325714731284217

> <JCHEM_POLAR_SURFACE_AREA>
136.63000000000002

> <JCHEM_REFRACTIVITY>
140.14339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edoxaban; toluenesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001717

> <NAME>
Edoxaban tosylate

> <DRUG_DRUGBANK_ID>
DB09075

> <DRUG_NAME>
Edoxaban

> <CAS_NUMBER>
480449-71-6

> <UNII>
32W99UE810

$$$$