Mrv1909 01172019112D          

 56 61  0  0  0  0            999 V2000
    1.6872    3.0590    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.8810   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1719   -1.0531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719   -1.8755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533   -0.6444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3648   -1.4589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6675   -0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1850   -0.2263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6374   -0.2263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0066   -0.9644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7208   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7603   -3.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4763   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874   -3.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9242   -2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -2.4415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1977   -1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292   -1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -1.0881    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -1.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2956   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   -2.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0114   -3.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269   -2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -2.4184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4533    0.1781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3647    1.0022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    0.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1719    1.4191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8659    0.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901    0.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3206    1.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149    2.0740    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7164    2.8749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    2.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5180    3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7464    4.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456    4.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5173    3.0733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2001    1.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041    0.1783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8946   -0.3127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227    0.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269    0.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0227   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5901   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 18  1  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 26  1  0  0  0  0
 30 23  2  0  0  0  0
 22 31  1  0  0  0  0
 31 11  2  0  0  0  0
 32  9  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 37 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 46  1  0  0  0  0
 42 47  2  0  0  0  0
 38 48  1  0  0  0  0
 49 48  1  1  0  0  0
 49 50  1  6  0  0  0
 49 51  1  0  0  0  0
 52 51  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56  3  1  0  0  0  0
 49 38  1  0  0  0  0
  6 33  1  0  0  0  0
M  CHG  2   1   1  41  -1
M  END
> <DATABASE_ID>
DBSALT001485

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@]12C[C@]1(NC(=O)[C@]1([H])C[C@H](C[C@@]1([H])C(=O)N(C)CCCC\C=C/2)OC1=CC(=NC2=C1C=CC(OC)=C2C)C1=NC(=CS1)C(C)C)C(=O)[N-]S(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24-,27-,28-,38-;/m1./s1

> <INCHI_KEY>
LLXQGDWGCCKOQP-MVZLLIIPSA-M

> <FORMULA>
C38H46N5NaO7S2

> <MOLECULAR_WEIGHT>
771.92

> <EXACT_MASS>
771.27363547

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995660584224544

> <JCHEM_AVERAGE_POLARIZABILITY>
80.46342172172427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (cyclopropanesulfonyl)[(1R,4R,6R,7Z,15R,17R)-17-({7-methoxy-8-methyl-2-[4-(propan-2-yl)-1,3-thiazol-2-yl]quinolin-4-yl}oxy)-13-methyl-2,14-dioxo-3,13-diazatricyclo[13.3.0.0^{4,6}]octadec-7-ene-4-carbonyl]azanide

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
4.5567542586666665

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.802016646596755

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7723821445557513

> <JCHEM_PKA_STRONGEST_BASIC>
1.6112308133903217

> <JCHEM_POLAR_SURFACE_AREA>
154.09

> <JCHEM_REFRACTIVITY>
206.14940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001485

> <NAME>
Simeprevir sodium

> <DRUG_DRUGBANK_ID>
DB06290

> <DRUG_NAME>
Simeprevir

> <CAS_NUMBER>
1241946-89-3

> <UNII>
16U7H60184

$$$$