4823
  -OEChem-11111917213D

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   -1.1421   -0.4464    0.1487 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0343    0.5019    0.5638 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5557    1.6953   -0.2780 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1856   -1.3450   -0.3274 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8435    0.0866    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5771   -1.3548   -0.9401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    0.5635   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1020   -2.2587    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    0.1485    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3863   -0.3524    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1968    1.4848   -0.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5515   -0.5967   -0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    1.9089   -0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639    2.3894   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0915    0.5178   -0.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5029    0.2227    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4032    1.2011    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -1.0407   -0.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7675    0.9160    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3301   -1.3258   -0.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2311   -0.3473    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9679   -1.9365   -0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5627   -0.8657   -1.9218 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368   -2.3803   -1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1317   -2.2218    1.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9921    2.6125   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  2  0  0  0  0
  2 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11450

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1)C1=NC2=CC(=CC=C2N1)C1=NNC(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O2/c1-11-9-17(24)22-23-18(11)13-5-8-15-16(10-13)21-19(20-15)12-3-6-14(25-2)7-4-12/h3-8,10-11H,9H2,1-2H3,(H,20,21)(H,22,24)

> <INCHI_KEY>
GLBJJMFZWDBELO-UHFFFAOYSA-N

> <FORMULA>
C19H18N4O2

> <MOLECULAR_WEIGHT>
334.379

> <EXACT_MASS>
334.142975836

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.26572684861085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[2-(4-methoxyphenyl)-1H-1,3-benzodiazol-5-yl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

> <ALOGPS_LOGP>
3.35

> <JCHEM_LOGP>
2.6986573856666665

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.905459309203653

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.166092219599665

> <JCHEM_PKA_STRONGEST_BASIC>
4.756513827651624

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
104.68320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

$$$$