Mrv1533005151515022D          

 37 40  0  0  1  0            999 V2000
   20.0293  -25.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0293  -26.1618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7718  -26.5743    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4731  -26.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4731  -25.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7718  -24.9243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.7718  -24.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0293  -23.6868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4731  -23.6868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1743  -24.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4731  -22.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7718  -27.4406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4731  -27.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1743  -27.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4731  -28.6781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8756  -27.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1743  -26.5743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5768  -27.4406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2781  -27.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9793  -27.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9793  -26.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2781  -26.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5768  -26.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7218  -26.1618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3281  -26.5743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6268  -26.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9256  -26.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6268  -25.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1831  -26.2443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6056  -26.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0181  -27.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8431  -27.3993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7806  -26.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3681  -27.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7806  -28.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6056  -28.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3681  -29.0081    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09075

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C(=O)[C@H]1CC[C@H](NC(=O)C(=O)NC2=NC=C(Cl)C=C2)[C@@H](C1)NC(=O)C1=NC2=C(CN(C)CC2)S1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30ClN7O4S/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/h5,7,11,13,15,17H,4,6,8-10,12H2,1-3H3,(H,27,33)(H,28,35)(H,26,30,34)/t13-,15-,17+/m0/s1

> <INCHI_KEY>
HGVDHZBSSITLCT-JLJPHGGASA-N

> <FORMULA>
C24H30ClN7O4S

> <MOLECULAR_WEIGHT>
548.06

> <EXACT_MASS>
547.1768513

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
56.312799678304806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.324371348477477

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.744986383439683

> <JCHEM_PKA_STRONGEST_BASIC>
6.325714731284217

> <JCHEM_POLAR_SURFACE_AREA>
136.63

> <JCHEM_REFRACTIVITY>
140.14339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
edoxaban

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09075

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Edoxaban

> <SYNONYMS>
Edoxaban

> <PRODUCTS>
Lixiana; Roteas; Savaysa

> <SALTS>
Edoxaban tosylate; Edoxaban tosylate monohydrate

$$$$