Mrv2304 07142322592D          

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   -2.7055   -0.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4670    3.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    3.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    2.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    1.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    1.3809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4670    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1815   -0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -1.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8960   -1.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633   -2.4039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3085   -3.1885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBSALT003277

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN1CCN(CC1)C1=CC(NC2=NNC(C)=C2)=NC(\C=C\C2=CC=CC=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N7.C4H6O6/c1-16-14-20(26-25-16)23-19-15-21(28-12-10-27(2)11-13-28)24-18(22-19)9-8-17-6-4-3-5-7-17;5-1(3(7)8)2(6)4(9)10/h3-9,14-15H,10-13H2,1-2H3,(H2,22,23,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)/b9-8+;/t;1-,2-/m.1/s1

> <INCHI_KEY>
KGWWHPZQLVVAPT-STTJLUEPSA-N

> <FORMULA>
C25H31N7O6

> <MOLECULAR_WEIGHT>
525.566

> <EXACT_MASS>
525.233581746

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0015490538309977

> <JCHEM_AVERAGE_POLARIZABILITY>
43.4153663003622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_LOGP>
4.828861822333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.48890208026614

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.97175025381724

> <JCHEM_PKA_STRONGEST_BASIC>
8.419577225329846

> <JCHEM_POLAR_SURFACE_AREA>
72.97

> <JCHEM_REFRACTIVITY>
116.5054

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; N-(5-methyl-1H-pyrazol-3-yl)-6-(4-methylpiperazin-1-yl)-2-[(1E)-2-phenylethenyl]pyrimidin-4-amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003277

> <NAME>
ENMD-2076

> <DRUG_DRUGBANK_ID>
DB16891

> <DRUG_NAME>
ENMD-981693

> <CAS_NUMBER>
1453868-32-0

> <UNII>
KXQ762CQTH

$$$$