Mrv1572004221606582D          

 29 32  0  0  0  0            999 V2000
  -12.5191    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8046    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5191    3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0937    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6625    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3770    1.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9639    3.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3365    2.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6625    0.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    1.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8046    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7844    3.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1736    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611    5.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6585    3.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0039    4.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7611    6.7470    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.4790    4.0712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9480    1.5625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0901    3.2125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2335    0.3250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3230    3.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6170    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3770    0.7375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1969    4.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4285    5.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 12  1  2  0  0  0  0
 12  2  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 17 11  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
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 22  7  1  0  0  0  0
 22 12  1  0  0  0  0
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 23 10  1  0  0  0  0
 23 13  1  0  0  0  0
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 25 18  2  0  0  0  0
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 28 19  1  0  0  0  0
 29 15  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020719

> <DATABASE_NAME>
chemdb

> <SMILES>
ClC1=CC=C(S1)C(=O)NCC1CN(C(=O)O1)C1=CC=C(C=C1)N1CCOCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)

> <INCHI_KEY>
KGFYHTZWPPHNLQ-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN3O5S

> <MOLECULAR_WEIGHT>
435.88

> <EXACT_MASS>
435.0655696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
43.81537508934451

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-({2-oxo-3-[4-(3-oxomorpholin-4-yl)phenyl]-1,3-oxazolidin-5-yl}methyl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.8976447186666672

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.860812666820408

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.599336738013129

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6044938462635643

> <JCHEM_POLAR_SURFACE_AREA>
88.18

> <JCHEM_REFRACTIVITY>
104.74369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rivaroxaban

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rivaroxaban

> <CAS>
366789-02-8

$$$$