Mrv1572004221607002D          

 33 36  0  0  0  0            999 V2000
    0.3990   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7044   -3.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893   -2.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0333   -1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6091    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8839   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5484   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3235    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8946    2.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991   -0.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7525    3.6509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0380    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 10  2  0  0  0  0
 15  2  1  0  0  0  0
 15 12  2  0  0  0  0
 15 14  1  0  0  0  0
 16  3  1  0  0  0  0
 17  6  1  0  0  0  0
 17 13  2  0  0  0  0
 18  7  2  0  0  0  0
 18 13  1  0  0  0  0
 19 11  2  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
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 21  9  2  0  0  0  0
 22 16  1  0  0  0  0
 23 20  2  0  0  0  0
 23 21  1  0  0  0  0
 24 22  1  0  0  0  0
 25 18  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 26  1  0  0  0  0
 28 16  2  0  0  0  0
 29 19  1  0  0  0  0
 29 24  1  0  0  0  0
 29 28  1  0  0  0  0
 30 23  1  0  0  0  0
 31 24  2  0  0  0  0
 32 25  2  0  0  0  0
 33 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM020748

> <DATABASE_NAME>
chemdb

> <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-HPNDGRJYSA-N

> <FORMULA>
C25H22N4O4

> <MOLECULAR_WEIGHT>
442.475

> <EXACT_MASS>
442.164105204

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
48.401971468955495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3'-{2-[(4E)-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_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.106921714654124

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9870720333059095

> <JCHEM_PKA_STRONGEST_BASIC>
0.1691186458912073

> <JCHEM_POLAR_SURFACE_AREA>
114.58999999999999

> <JCHEM_REFRACTIVITY>
126.48269999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3'-{2-[(4E)-1-(3,4-dimethylphenyl)-3-methyl-5-oxopyrazol-4-ylidene]hydrazin-1-yl}-2'-hydroxy-[1,1'-biphenyl]-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Eltrombopag

> <CAS>
496775-61-2

$$$$