Mrv1909 12152018142D          

 34 38  0  0  0  0            999 V2000
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   -1.3057   -1.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -3.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932   -2.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288   -3.3957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438   -4.0631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794   -4.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5945   -5.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -5.3980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9300   -6.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -6.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -5.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4451   -6.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3799   -6.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6348   -7.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -8.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7001   -7.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -8.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6819   -9.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  4 25  1  0  0  0  0
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 33 34  2  0  0  0  0
 25 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16184

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NN(C(=O)\C1=N/NC1=C(O)C(=CC=C1)C1=CC=C(O1)C(O)=O)C1=CC=C2CCCCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H22N4O5/c1-14-22(24(31)29(28-14)17-10-9-15-5-2-3-6-16(15)13-17)27-26-19-8-4-7-18(23(19)30)20-11-12-21(34-20)25(32)33/h4,7-13,26,30H,2-3,5-6H2,1H3,(H,32,33)/b27-22-

> <INCHI_KEY>
BDGGFTDRPHKXFC-QYQHSDTDSA-N

> <FORMULA>
C25H22N4O5

> <MOLECULAR_WEIGHT>
458.474

> <EXACT_MASS>
458.159019824

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.036839261450748

> <JCHEM_AVERAGE_POLARIZABILITY>
49.15212163805806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(2-hydroxy-3-{2-[(4Z)-3-methyl-5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)-4,5-dihydro-1H-pyrazol-4-ylidene]hydrazin-1-yl}phenyl)furan-2-carboxylic acid

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
5.431895507666667

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.164019716873179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1252178013482688

> <JCHEM_PKA_STRONGEST_BASIC>
-0.354383013605779

> <JCHEM_POLAR_SURFACE_AREA>
127.73000000000002

> <JCHEM_REFRACTIVITY>
126.1509

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16184

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Hetrombopag

$$$$