132056570
  -OEChem-11302217173D

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    5.2080   -0.5993    0.0942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4136   -0.7591   -0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    0.0648    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5433    0.0019   -0.1706 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4170    0.1300    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902   -2.6794   -0.4108 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2629   -1.9683   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9349    0.7934    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17269

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BQWWOBKMDWACGC-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CN1C=C(C=N1)C1=CC2=C(C=C1)C=NC(NC(=O)C1=CC=NC(=C1)N1CCN(C)CC1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C24H25N7O/c1-29-7-9-31(10-8-29)23-13-18(5-6-25-23)24(32)28-22-12-20-11-17(3-4-19(20)14-26-22)21-15-27-30(2)16-21/h3-6,11-16H,7-10H2,1-2H3,(H,26,28,32)

> <INCHI_KEY>
BQWWOBKMDWACGC-UHFFFAOYSA-N

> <FORMULA>
C24H25N7O

> <MOLECULAR_WEIGHT>
427.512

> <EXACT_MASS>
427.212058453

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7105848001467584

> <JCHEM_AVERAGE_POLARIZABILITY>
48.59652348248233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[6-(1-methyl-1H-pyrazol-4-yl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.838426441666667

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.391299257296506

> <JCHEM_PKA_STRONGEST_BASIC>
7.389886855341189

> <JCHEM_POLAR_SURFACE_AREA>
79.17999999999999

> <JCHEM_REFRACTIVITY>
138.87319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$