RIV
  Mrv0541 02241214072D          

 30 33  0  0  0  0            999 V2000
    7.6223    2.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0092    2.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4069    2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807    3.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5785    3.1947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654    3.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6553    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    2.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2684    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6115    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    1.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    2.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    4.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8707    1.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    0.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5358    1.6651    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1007    0.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512    1.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    2.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7951    2.9819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1301    4.1245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0439    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6235    3.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7631    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1756    4.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1820    2.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6570    5.4970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4445    2.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 18  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  1  0  0  0
 18 30  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 25  1  0  0  0  0
 22 28  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06228

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CNC(=O)C2=CC=C(Cl)S2)CN(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)/t14-/m0/s1

> <INCHI_KEY>
KGFYHTZWPPHNLQ-AWEZNQCLSA-N

> <FORMULA>
C19H18ClN3O5S

> <MOLECULAR_WEIGHT>
435.881

> <EXACT_MASS>
435.065569098

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5066661037456103e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
43.38696788829171

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-N-{[(5S)-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_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.860812666820408

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.599336738013129

> <JCHEM_PKA_STRONGEST_BASIC>
-1.604493846263564

> <JCHEM_POLAR_SURFACE_AREA>
88.18

> <JCHEM_REFRACTIVITY>
104.7437

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06228

> <SECONDARY_ACCESSION_NUMBERS>
DB08477

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Rivaroxaban

> <SYNONYMS>
Rivaroxaban

> <PRODUCTS>
Ach-rivaroxaban; Apo-rivaroxaban; Mint-rivaroxaban; Nra-rivaroxaban; PMS-rivaroxaban; Pmsc-rivaroxaban; Pro-rivaroxaban; Reddy-rivaroxaban; Riva Rivaroxaban; Rivaroxaban; Rivaroxaban Accord; Rivaroxaban Mylan; Sandoz Rivaroxaban; Taro-rivaroxaban; Teva-rivaroxaban; Xarelto

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