Mrv0541 08061310402D          

 33 36  0  0  0  0            999 V2000
   13.4062    6.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4062    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1207    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1207    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9773    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    5.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    3.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9773    3.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6918    3.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2628    2.5634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    2.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5484    1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8809    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1359    0.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9609    0.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2158    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1665    1.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9303    1.2534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878   -0.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3734   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0878   -1.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8023   -0.6581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3857   -0.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5168   -1.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8352    4.6259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6321    4.8394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2477    3.9114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
 12  7  1  0  0  0  0
  8  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 24 23  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06210

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=CC(=C1)C(O)=O)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>
InChIKey=XDXWLKQMMKQXPV-QYQHSDTDSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
47.64422283574644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
442.164105212

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H22N4O4

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
6.026236312666667

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MASS>
442.4666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.106921714654124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9870720333059055

> <JCHEM_PKA_STRONGEST_BASIC>
0.16911864589120562

> <JCHEM_POLAR_SURFACE_AREA>
114.59

> <JCHEM_REFRACTIVITY>
126.4827

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(3-{2-[(4Z)-1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]hydrazin-1-yl}-2-hydroxyphenyl)benzoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06210

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Eltrombopag

> <BRANDS>
Promacta; Revolade

> <SALTS>
Eltrombopag Olamine

$$$$