5273755
  -OEChem-07282215103D

 41 43  0     0  0  0  0  0  0999 V2000
   -0.2102    0.4988   -0.2112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7333    0.5350   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -1.8492    0.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5042    1.9419    0.7562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3032    2.8823   -0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1257   -3.0695    0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0879   -0.0995   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -0.7279   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811    0.4573   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -0.6907   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569   -0.5326   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -0.7104   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.9927    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -1.8945    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    1.6702   -0.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3696    0.5043   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6524    1.6921   -0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5520    0.6417    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562   -1.5567   -0.6377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9382    0.7907    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7333   -0.2339   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1424   -1.4076   -0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3594    0.6974    1.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    2.9980   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258   -0.5444    0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620   -2.8212    0.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    2.5965   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506    1.4490    0.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.4769   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7558   -2.2073   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8532   -2.6223    0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2608    2.7119   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1310   -0.1516    1.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4412    0.7372    0.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0401    1.6302    1.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7118    3.3218   -0.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3337    2.6802   -1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    3.8421    0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -1.6169    1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5302    0.0134    1.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876   -0.3643    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  2  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
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 14 26  1  0  0  0  0
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 16 17  1  0  0  0  0
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 18 28  1  0  0  0  0
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 23 33  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
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 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16885

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(C=C1OC)C1=CC(=O)C2=C(O)C(OC)=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3

> <INCHI_KEY>
DRRWBCNQOKKKOL-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.46033441834395505

> <JCHEM_AVERAGE_POLARIZABILITY>
34.968535455409096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-6-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.5372406583333333

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.6825429105943

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.101252707592202

> <JCHEM_PKA_STRONGEST_BASIC>
-4.390903718177722

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(2-{[5-methyl-1-(naphthalen-2-yl)pyrazol-3-yl]oxy}ethyl)morpholine

> <JCHEM_VEBER_RULE>
0

$$$$