Mrv1909 01172019022D          

 33 36  0  0  0  0            999 V2000
    1.8804    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1659    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    2.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    0.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094    1.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238    0.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3094   -0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0238   -0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383    1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    2.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4529    0.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1658   -0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2630    0.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9774    1.2359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    0.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    1.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0170    0.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.9809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    0.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5319   -0.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4295    2.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3270   -0.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475   -0.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9915   -1.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6325   -1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4763   -1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2969   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7819   -2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4529   -0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 12 11  2  0  0  0  0
  2  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 10 13  1  0  0  0  0
  4 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  2  0  0  0  0
 23 21  1  0  0  0  0
 23 22  1  0  0  0  0
 18 19  2  0  0  0  0
 21 24  2  0  0  0  0
 20 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  2  0  0  0  0
 29 27  2  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  2  0  0  0  0
 23 26  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06210

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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/h4-13,26,30H,1-3H3,(H,32,33)/b27-22-

> <INCHI_KEY>
XDXWLKQMMKQXPV-QYQHSDTDSA-N

> <FORMULA>
C25H22N4O4

> <MOLECULAR_WEIGHT>
442.4666

> <EXACT_MASS>
442.164105212

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.989512969944018

> <JCHEM_AVERAGE_POLARIZABILITY>
47.69541391003913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
0

> <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>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06210

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eltrombopag

> <SYNONYMS>
Eltrombopag; Eltrombopagum

> <PRODUCTS>
Alvaiz; Apo-eltrombopag; Promacta; Revolade

> <INTERNATIONAL_BRANDS>
Promacta; Revolade

> <SALTS>
Eltrombopag choline; Eltrombopag olamine

$$$$