Mrv1902 03041919382D          

 45 48  0  0  0  0            999 V2000
    5.2799    2.4968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    2.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799    3.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2799    1.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4476    2.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -2.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5638   -3.2245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8564   -3.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -3.2245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1073   -2.3922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8564   -1.9759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3998   -3.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074   -3.2245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3074   -2.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3998   -1.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -1.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -4.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -4.0568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564   -1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -1.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -3.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -3.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298   -3.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7224   -2.3922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1373   -3.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8448   -3.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638   -0.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    1.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    0.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    2.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    3.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8564    3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    3.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714    3.0178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    4.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8448   -2.8083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556   -3.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -1.3505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6106   -4.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  6 16  1  6  0  0  0
  7 17  1  6  0  0  0
  9 18  1  6  0  0  0
 11 19  1  1  0  0  0
 10 20  1  1  0  0  0
 13 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 34 39  1  0  0  0  0
 36 40  1  0  0  0  0
  6 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
  7 43  1  0  0  0  0
 41 44  1  6  0  0  0
 43 45  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001104

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.[H][C@@]12C[C@]3([H])C[C@@H](CC[C@@]3([H])[C@H](\C=C\C3=CC=C(C=N3)C3=CC(F)=CC=C3)[C@]1([H])[C@@H](C)OC2=O)NC(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C29H33FN2O4.H2O4S/c1-3-35-29(34)32-23-10-11-24-20(14-23)15-26-27(17(2)36-28(26)33)25(24)12-9-22-8-7-19(16-31-22)18-5-4-6-21(30)13-18;1-5(2,3)4/h4-9,12-13,16-17,20,23-27H,3,10-11,14-15H2,1-2H3,(H,32,34);(H2,1,2,3,4)/b12-9+;/t17-,20+,23-,24-,25+,26-,27+;/m1./s1

> <INCHI_KEY>
NQRYCIGCIAWEIC-CKLVGUEFSA-N

> <FORMULA>
C29H35FN2O8S

> <MOLECULAR_WEIGHT>
590.66

> <EXACT_MASS>
590.209815432

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
53.82510684843865

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl N-[(1R,3aR,4aR,6R,8aR,9S,9aS)-9-[(1E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-1-methyl-3-oxo-dodecahydronaphtho[2,3-c]furan-6-yl]carbamate; sulfuric acid

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.036946574

> <ALOGPS_LOGS>
-5.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.778973206060416

> <JCHEM_PKA_STRONGEST_BASIC>
4.3164105017860805

> <JCHEM_POLAR_SURFACE_AREA>
77.52000000000001

> <JCHEM_REFRACTIVITY>
134.5236

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vorapaxar

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001104

> <NAME>
Vorapaxar sulfate

> <DRUG_DRUGBANK_ID>
DB09030

> <DRUG_NAME>
Vorapaxar

> <CAS_NUMBER>
705260-08-8

> <UNII>
IN66038E6C

$$$$