5281052
  -OEChem-10051719333D

 33 34  0     1  0  0  0  0  0999 V2000
   -1.6200   -1.4451    0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1191    1.8593   -0.1833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4300   -2.8103    0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0792   -0.1709   -0.3814 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8968    0.9690    0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3482   -0.1118    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5630   -0.8019    1.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398    0.7279   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7521    0.0174   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    0.2961    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -0.0360   -0.7978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -0.7531    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7383    0.8502   -1.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9928    0.9880   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -0.5066   -0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9546   -1.6826   -0.0755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1421    2.6104    1.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.1426   -1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5601    1.9204   -0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.0224    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5174   -0.1404    1.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5489   -0.7503    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802   -1.7841    0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4778   -0.1401    0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6463    1.0539    1.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    0.0266   -1.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -1.4268    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4262    1.3880   -1.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6807    1.6401   -1.1233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -0.6785   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9305    3.3643    0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1969    3.1402    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    1.9852    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 11  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01322

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC(=O)OC(C1)\C=C\C1=CCCC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h3,5-8,10,12H,2,4,9H2,1H3/b8-7+

> <INCHI_KEY>
OMNGEVNATYFZGG-BQYQJAHWSA-N

> <FORMULA>
C14H16O3

> <MOLECULAR_WEIGHT>
232.275

> <EXACT_MASS>
232.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.6156379537761853e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
25.678358925801085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[(1E)-2-(cyclohexa-1,5-dien-1-yl)ethenyl]-4-methoxy-5,6-dihydro-2H-pyran-2-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.050274421666667

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.788416686842659

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
70.37970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$