Mrv2304 02262417362D          

 40 42  0  0  0  0            999 V2000
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   -4.6293   -0.2526    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -4.6293    0.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8668    0.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6918    0.4618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    1.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0071    1.1584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7521    0.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9271    0.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4422   -0.2935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6722    1.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    1.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2745    0.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8767    0.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0483   -0.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0921    0.8191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5337    2.1782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5209    0.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0063   -2.1537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2371   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0509   -2.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015   -1.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 12 13  2  0  0  0  0
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  9 14  1  0  0  0  0
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 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
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 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 33 40  1  0  0  0  0
M  CHG  2   2   1  31  -1
M  END
> <DATABASE_ID>
DBSALT003495

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(C)CCO.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.C5H14NO/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;1-6(2,3)4-5-7/h4-13,26,30H,1-3H3,(H,32,33);7H,4-5H2,1-3H3/q;+1/p-1/b27-22-;

> <INCHI_KEY>
XSHFVAAXJHNDKZ-OUFJFOJPSA-M

> <FORMULA>
C30H35N5O5

> <MOLECULAR_WEIGHT>
545.64

> <EXACT_MASS>
545.263819247

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.13427666548548212

> <JCHEM_AVERAGE_POLARIZABILITY>
47.2186531388033

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium 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-carboxylate

> <JCHEM_LOGP>
6.026236312666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.383415657504771

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.969084914323259

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6944108199719555

> <JCHEM_POLAR_SURFACE_AREA>
117.42000000000002

> <JCHEM_REFRACTIVITY>
137.3198

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003495

> <NAME>
Eltrombopag choline

> <DRUG_DRUGBANK_ID>
DB06210

> <DRUG_NAME>
Eltrombopag

> <CAS_NUMBER>
2336813-25-1

> <UNII>
F9G8XE24IB

$$$$