68208633
  -OEChem-03272312033D

 46 49  0     0  0  0  0  0  0999 V2000
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   -2.3880    1.8509   -0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353    0.2430   -0.2275 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0295    2.7977    0.3999 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1082   -2.6168   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2167   -1.9056   -0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0144    2.0928   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2680    1.2638   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7208    2.5575    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0950    1.0515   -0.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1987    0.7172   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.5040   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    3.3680    0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453   -0.5977   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7938    3.5910    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8829   -0.1901    0.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3163    0.5016   -0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808    1.7632    0.2788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606   -1.8801   -0.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1182   -0.6211   -0.7845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6847   -1.3129    1.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7444   -0.6730   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -1.5283    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -4.0287   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9841   -1.9999   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2190   -1.9175    2.8055 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9951   -2.3276   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493    0.1109    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4306   -1.9685   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03650

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(OC)=CC(NC2=CC=C3N=CC(=NC3=C2)C2=CN(C)N=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H19N5O2/c1-25-12-13(10-22-25)20-11-21-18-5-4-14(8-19(18)24-20)23-15-6-16(26-2)9-17(7-15)27-3/h4-12,23H,1-3H3

> <INCHI_KEY>
BHFGEPMLMSSSSI-UHFFFAOYSA-N

> <FORMULA>
C20H19N5O2

> <MOLECULAR_WEIGHT>
361.405

> <EXACT_MASS>
361.153874872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5267543644523904e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
39.228591136163175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(3,5-dimethoxyphenyl)-3-(1-methyl-1H-pyrazol-4-yl)quinoxalin-6-amine

> <JCHEM_LOGP>
2.884597359333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.78665251131852

> <JCHEM_PKA_STRONGEST_BASIC>
2.1465029811946117

> <JCHEM_POLAR_SURFACE_AREA>
74.09

> <JCHEM_REFRACTIVITY>
112.53059999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$