6452488
  -OEChem-04232118053D

 40 41  0     0  0  0  0  0  0999 V2000
    1.2644    2.6171   -0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534   -2.4162    1.3736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -2.3699   -0.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7951   -1.1989   -2.3127 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3018    0.8243    0.8952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882    1.7103    1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -0.4385    1.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5556    0.6654   -0.2885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    1.4589    0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6855   -0.6446    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2130    1.1486    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.5426    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6357   -1.2569    0.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2151    0.9861   -0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -1.1478    2.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632    1.2365   -1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6807   -0.4595   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8231   -1.3894   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7321    0.8189    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6951    0.4929   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -0.8186   -0.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237   -1.3615   -1.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5896    2.7663    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    1.5446    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    1.7772   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0796    1.6326   -0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    1.3284   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3379   -0.5005    2.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0464   -1.5785    3.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -1.9592    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1700   -0.8137   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4198   -0.5458   -1.8016 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856    2.2578   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9483   -2.4146    0.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7986    1.0647    1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6238   -0.2500    1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.3898    2.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    0.9374   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7062   -1.3974   -1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030   -2.9438   -0.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  2  0  0  0  0
  3 22  1  0  0  0  0
  3 40  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  2  0  0  0  0
 10 13  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 25  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03366

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(CCC(O)=O)=C/CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O4/c1-11(8-10-16(19)20)7-9-13-12(2)17(21)14-5-3-4-6-15(14)18(13)22/h3-7H,8-10H2,1-2H3,(H,19,20)/b11-7+

> <INCHI_KEY>
BCNIZSHMXASUGF-YRNVUSSQSA-N

> <FORMULA>
C18H18O4

> <MOLECULAR_WEIGHT>
298.338

> <EXACT_MASS>
298.12050906

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989404162631551

> <JCHEM_AVERAGE_POLARIZABILITY>
31.6612575239224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4E)-4-methyl-6-(3-methyl-1,4-dioxo-1,4-dihydronaphthalen-2-yl)hex-4-enoic acid

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
3.0694601043333334

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.025595699192459

> <JCHEM_PKA_STRONGEST_BASIC>
-7.224343414575357

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
84.9664

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-4-(3-methyl-1,4-dioxonaphthalen-2-yl)but-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$