Mrv1909 01172019032D          

 41 42  0  0  0  0            999 V2000
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    4.2805   -5.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4555   -5.1074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -7.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -6.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311   -7.4669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311   -6.7524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2207   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5062   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -0.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7918   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -2.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -1.6428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9353   -2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -3.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640   -2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0786   -1.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0787   -0.8179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5061   -2.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0773   -2.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -1.6428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4215   -1.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -1.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6766   -2.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7565   -1.8978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -2.6824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1915   -3.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891   -0.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9866   -3.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2921   -3.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4415   -5.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125   -3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  2  0  0  0  0
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 14 13  2  0  0  0  0
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 10 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 18 21  1  0  0  0  0
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 25 26  1  0  0  0  0
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 31 34  1  0  0  0  0
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 37 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000063

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCO.NCCO.CC1=NN(C(=O)\C1=N/NC1=CC=CC(C2=CC=CC(=C2)C(O)=O)=C1O)C1=CC=C(C)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O4.2C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;2*3-1-2-4/h4-13,26,30H,1-3H3,(H,32,33);2*4H,1-3H2/b27-22-;;

> <INCHI_KEY>
PLILLUUXAVKBPY-SBIAVEDLSA-N

> <FORMULA>
C29H36N6O6

> <MOLECULAR_WEIGHT>
564.643

> <EXACT_MASS>
564.269632903

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.989512969944018

> <JCHEM_AVERAGE_POLARIZABILITY>
47.688092427299786

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-aminoethan-1-ol); 3'-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
6.026236312666667

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.381807770645478

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9690266479398892

> <JCHEM_PKA_STRONGEST_BASIC>
-0.12068262694029787

> <JCHEM_POLAR_SURFACE_AREA>
114.59

> <JCHEM_REFRACTIVITY>
126.48269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000063

> <NAME>
Eltrombopag olamine

> <DRUG_DRUGBANK_ID>
DB06210

> <DRUG_NAME>
Eltrombopag

> <CAS_NUMBER>
496775-62-3

> <UNII>
4U07F515LG

$$$$