3764
  -OEChem-10051720303D

 32 34  0     0  0  0  0  0  0999 V2000
    1.0139    1.9079   -0.0186 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5437    0.4861    0.0324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -1.9457   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523   -0.3040    0.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.4687   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8677    0.3723   -0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9067    0.8671   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0669   -0.7867   -0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    0.1948   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4616   -1.4887   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.5990   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    1.1906    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    0.1740    0.0153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8184   -1.1626    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430    0.1285   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0058    0.0927    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276   -0.0390   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3905   -0.0751    1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1014   -0.1408    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4669   -0.6016    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -2.5351   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5781    2.2312    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    2.5135   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5090   -1.9991    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5322    0.2054   -2.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4659    0.1413    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9698   -0.0889   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9098   -0.1539    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4736   -0.1708    0.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3894   -1.2034   -0.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3665   -1.2069    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7791   -0.3281   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  2  0  0  0  0
  4 19  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04202

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2C(=O)C(=COC2=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O4/c1-19-12-6-7-13-15(8-12)20-9-14(16(13)18)10-2-4-11(17)5-3-10/h2-9,17H,1H3

> <INCHI_KEY>
LNIQZRIHAMVRJA-UHFFFAOYSA-N

> <FORMULA>
C16H12O4

> <MOLECULAR_WEIGHT>
268.2641

> <EXACT_MASS>
268.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.010766218188636356

> <JCHEM_AVERAGE_POLARIZABILITY>
27.890268091475136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxyphenyl)-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
2.8763317673333333

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.963235761812948

> <JCHEM_PKA_STRONGEST_BASIC>
-4.727839407052926

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
74.18430000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$