Mrv1652310211602462D          

 32 35  0  0  1  0            999 V2000
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    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
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 28 31  1  0  0  0  0
  3 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12857

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1CN(CCN1C1=CN=C(C=N1)C(C)(C)O)C1=NN=C(CC2=CC=CC=C2)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N6O/c1-17-16-30(11-12-31(17)23-15-26-22(14-27-23)25(4,5)32)24-19(3)18(2)21(28-29-24)13-20-9-7-6-8-10-20/h6-10,14-15,17,32H,11-13,16H2,1-5H3/t17-/m1/s1

> <INCHI_KEY>
POERAARDVFVDLO-QGZVFWFLSA-N

> <FORMULA>
C25H32N6O

> <MOLECULAR_WEIGHT>
432.572

> <EXACT_MASS>
432.263759674

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.54810171177047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl}propan-2-ol

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
4.100437333333332

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.835252671263689

> <JCHEM_PKA_STRONGEST_BASIC>
5.020467794233361

> <JCHEM_POLAR_SURFACE_AREA>
78.27000000000001

> <JCHEM_REFRACTIVITY>
130.37030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{5-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]pyrazin-2-yl}propan-2-ol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12857

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
NVP-LEQ-506

$$$$