6437087
  -OEChem-03092313353D

 49 49  0     0  0  0  0  0  0999 V2000
   -4.8614    2.9939   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.2966   -0.4984 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2057    1.8633    1.7345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4030   -1.0150    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -0.0762    1.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2739   -0.1915   -0.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9128    1.0054    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.9220   -0.4929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.9079    1.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4084    1.1087   -0.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7302    1.8027   -0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0322   -0.9142   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    1.9851   -1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200   -0.3702   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -1.0323   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -2.4668   -0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -0.4429   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9935   -1.0065   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1138   -0.3046   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4964   -0.7747   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6975   -2.1990   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4899    0.0870    0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3185    1.4813    0.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0484    0.4044    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3381   -0.6492    1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5982    1.6825    0.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4387    0.5968   -0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3903   -1.3537   -1.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3730   -2.6964   -0.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9395   -2.4350   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7345   -2.4007    2.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2287   -2.7015    1.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539   -1.3182    2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356   -1.9296   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8156    2.7039   -1.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552    1.4306   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8200    2.5580   -0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7278    0.6290    0.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4096   -2.9579   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1118   -3.0878   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0540   -2.5286   -1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    0.5927    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0879   -2.0276   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9796    0.7210    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710   -2.3601   -1.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7637   -2.4443   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437   -2.9027    0.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5248   -0.2322    0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2280    3.2397   -0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 23  1  0  0  0  0
  2 49  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
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  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
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 22 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02552

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C(/C)=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O3/c1-14(7-6-8-15(2)13-19(22)23)9-10-17-16(3)18(21)11-12-20(17,4)5/h6-10,13H,11-12H2,1-5H3,(H,22,23)/b8-6+,10-9+,14-7+,15-13-

> <INCHI_KEY>
GGCUJPCCTQNTJF-FAOQNJJDSA-N

> <FORMULA>
C20H26O3

> <MOLECULAR_WEIGHT>
314.425

> <EXACT_MASS>
314.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9943172524870363

> <JCHEM_AVERAGE_POLARIZABILITY>
36.5710672196127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-3-oxocyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid

> <JCHEM_LOGP>
4.347084349666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.757033385609773

> <JCHEM_PKA_STRONGEST_BASIC>
-4.751393815359125

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
98.484

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$