Mrv1909 01172019092D          

 55 61  0  0  0  0            999 V2000
   -2.8810   -1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -0.6443    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -0.2781   -1.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7208   -2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -3.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3457   -4.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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  0  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
  2  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 19 17  1  0  0  0  0
 11 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  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 25  1  0  0  0  0
 29 22  2  0  0  0  0
 21 30  1  0  0  0  0
 30 10  2  0  0  0  0
 31  8  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  2  0  0  0  0
 37 47  1  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 51 50  2  0  0  0  0
 51 52  1  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  2  1  0  0  0  0
 48 37  1  0  0  0  0
  5 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06290

> <DATABASE_NAME>
drugbank

> <SMILES>
[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)NS(=O)(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C38H47N5O7S2/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,(H,41,44)(H,42,46)/b10-8-/t23-,24-,27-,28-,38-/m1/s1

> <INCHI_KEY>
JTZZSQYMACOLNN-VDWJNHBNSA-N

> <FORMULA>
C38H47N5O7S2

> <MOLECULAR_WEIGHT>
749.939

> <EXACT_MASS>
749.291690263

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995660584224544

> <JCHEM_AVERAGE_POLARIZABILITY>
80.38264222992532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,6R,7Z,15R,17R)-N-(cyclopropanesulfonyl)-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-carboxamide

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
4.5567542586666665

> <ALOGPS_LOGS>
-5.39

> <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>
156.89

> <JCHEM_REFRACTIVITY>
206.94940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06290

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Simeprevir

> <SYNONYMS>
Simeprevir

> <PRODUCTS>
Galexos; Olysio

> <INTERNATIONAL_BRANDS>
Olysio

> <SALTS>
Simeprevir sodium

$$$$