5280896
  -OEChem-07152215213D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.1461   -1.2388    1.2500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6354    1.1292   -0.6772 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.1375    1.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4111   -1.5866   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.1821   -0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886   -0.3343    0.4202 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7709   -0.2439   -1.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7108    0.6150    1.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6417   -2.2308    0.2522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9825   -1.9828   -1.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388    0.6686   -0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    0.4707   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    1.0601    0.9296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    1.0863    2.5869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.2754   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259    1.0124   -0.9149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.0927   -1.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    0.6619   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2431   -0.4104    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -0.8348   -1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2350    0.3899   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277   -1.7813    1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3452   -2.7493   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9994   -2.9982    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.3263   -2.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2514   -2.6343   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6327   -2.6186   -2.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    1.2451   -0.9977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    1.7406    1.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434   -1.6025    1.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.8361    3.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.5436    2.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715    0.2506    3.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -0.5064    0.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.5660   -2.3444 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5428    2.8803   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831    1.6817   -2.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137    1.1839   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7609   -0.5291    2.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 30  1  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16829

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O4/c1-10(7-13(17)18)5-6-15(19)11(2)8-12(16)9-14(15,3)4/h5-8,19H,9H2,1-4H3,(H,17,18)/b6-5+,10-7-/t15-/m1/s1

> <INCHI_KEY>
JLIDBLDQVAYHNE-YKALOCIXSA-N

> <FORMULA>
C15H20O4

> <MOLECULAR_WEIGHT>
264.321

> <EXACT_MASS>
264.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000286541530029136

> <JCHEM_AVERAGE_POLARIZABILITY>
27.94196723126541

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E)-5-[(1S)-1-hydroxy-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]-3-methylpenta-2,4-dienoic acid

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.0932754933333335

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.40351825809381

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.50447482543238

> <JCHEM_PKA_STRONGEST_BASIC>
-3.497654525149326

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
74.97639999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
abscisic acid

> <JCHEM_VEBER_RULE>
0

$$$$