4713
  -OEChem-10112213453D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.7792    0.6539    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132    0.5650   -1.1397 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7019   -2.5257   -1.1179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7885    0.5196   -1.7561 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3543   -0.4432    0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0988   -0.4976    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -0.3469   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1349    0.7046    0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    0.0508   -0.5049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.5724   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1348   -1.5664   -0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8357   -0.9007    1.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6218    0.0870   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2348   -0.2394   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7933    1.8730    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2019   -0.8647    1.9546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0949   -0.3708    1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8909    0.9302   -0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1720    1.9842    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8070    1.9593   -1.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195   -2.4574   -0.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544   -1.2883    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8109   -1.0489   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2414    2.6985    1.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704   -1.2210    2.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579   -0.3466    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9642    1.0209   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6869    2.8929    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    0.8568   -2.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8034    0.5120   -1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2911    2.2127   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978    2.5554   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    2.1939   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 12 16  2  0  0  0  0
 12 22  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 23  1  0  0  0  0
 15 19  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17042

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC(=C1N)C1=CC(=O)C2=CC=CC=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13NO3/c1-19-14-8-4-6-11(16(14)17)15-9-12(18)10-5-2-3-7-13(10)20-15/h2-9H,17H2,1H3

> <INCHI_KEY>
QFWCYNPOPKQOKV-UHFFFAOYSA-N

> <FORMULA>
C16H13NO3

> <MOLECULAR_WEIGHT>
267.284

> <EXACT_MASS>
267.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00016753218392444888

> <JCHEM_AVERAGE_POLARIZABILITY>
28.016420381439776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-3-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
1.980787879

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.62631131050069

> <JCHEM_PKA_STRONGEST_BASIC>
3.224171019752601

> <JCHEM_POLAR_SURFACE_AREA>
61.55

> <JCHEM_REFRACTIVITY>
78.13480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$