8395
  -OEChem-10061700193D

 40 42  0     0  0  0  0  0  0999 V2000
    1.4462    0.1667    0.2127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1288   -0.9777    0.7606 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428   -3.6628   -0.7574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3349    1.6945   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7193   -0.5635    0.1631 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7485   -2.1315   -0.1504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.8036    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502   -0.1902   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323   -2.5156   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.4136    0.4823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2787   -3.0778   -0.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8554   -1.3556    0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374   -1.4346   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    0.9278   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5818   -2.6847    0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408    0.6875    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2976    2.2311   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978    0.3644    0.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9493    1.7434    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062    3.2870   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    3.0431    0.1254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9740    0.4068    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7195    1.8951   -0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9554    3.3639   -0.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0021    0.6226    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0848   -4.1166   -0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1552   -1.7085   -0.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3821   -3.4199    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -0.3067    0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2726    2.4489   -0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2912    1.0044    1.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9884    0.7253   -0.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9806    1.5548    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821    4.2990   -0.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2392    3.8654    0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0065    3.5534   -0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6711    3.9719    0.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3391    3.6996   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  2  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 22  2  0  0  0  0
  6  7  2  0  0  0  0
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  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
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 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13333

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)COC1=CC2=C(C=C1)C(=O)C=C(O2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H16O5/c1-2-22-19(21)12-23-14-8-9-15-16(20)11-17(24-18(15)10-14)13-6-4-3-5-7-13/h3-11H,2,12H2,1H3

> <INCHI_KEY>
ZVXBAHLOGZCFTP-UHFFFAOYSA-N

> <FORMULA>
C19H16O5

> <MOLECULAR_WEIGHT>
324.332

> <EXACT_MASS>
324.099773615

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.27289161265253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-[(4-oxo-2-phenyl-4H-chromen-7-yl)oxy]acetate

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.7903991520000004

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.803307116641719

> <JCHEM_PKA_STRONGEST_BASIC>
-4.783990207984625

> <JCHEM_POLAR_SURFACE_AREA>
61.83000000000001

> <JCHEM_REFRACTIVITY>
89.03669999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coril

> <JCHEM_VEBER_RULE>
0

$$$$