6366726
  -OEChem-09132317413D

 54 56  0     0  0  0  0  0  0999 V2000
    4.2593    0.8745    0.3585 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8892   -0.5853   -0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2103    1.5779    0.1172 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201   -1.8187    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7905    1.0409    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1242   -1.4568    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6672   -0.1906   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8014   -0.5912   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979    0.7329    0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1647   -2.9135    0.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8347   -2.4138   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2615    2.1691   -0.7307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0346    1.4974    1.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130   -0.7794   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3752    1.8024    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5270    0.2949   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0079    1.5875   -0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    0.0274   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    2.7703   -0.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3722   -0.0293   -1.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769   -0.1733    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.4456    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -1.6509    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054   -1.5060    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5939   -0.1846    0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9076    0.3639    0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0971   -1.3280    1.6292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8232   -2.2829    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7396   -0.3366   -1.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -0.0230    0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -2.5103    1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8823   -3.7353    1.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354   -3.3572    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5366   -3.2553   -1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784   -1.6719   -2.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688   -2.7883   -1.7729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0096    1.9411   -1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3483    2.3024   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134    3.1380   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5158    2.4381    1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1013    1.6639    1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6763    0.7604    2.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163   -1.7867   -0.3425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322    2.8239    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6648    2.6968    0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3951    2.8579   -1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6367    3.7069   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    0.9553   -2.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7579   -0.7338   -2.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4084   -0.3536   -2.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4157   -0.1361    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -2.6008    0.2899 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8897   -2.3390    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795   -0.1782   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 54  1  0  0  0  0
  3 26  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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 21 22  1  0  0  0  0
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 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18220

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(=C/C1=CC=C(S1)C(O)=O)C1=CC2=C(C=C1C)C(C)(C)CCC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O2S/c1-14(11-16-7-8-20(26-16)21(24)25)17-13-19-18(12-15(17)2)22(3,4)9-10-23(19,5)6/h7-8,11-13H,9-10H2,1-6H3,(H,24,25)/b14-11+

> <INCHI_KEY>
QPAMXNZWXFZISY-SDNWHVSQSA-N

> <FORMULA>
C23H28O2S

> <MOLECULAR_WEIGHT>
368.54

> <EXACT_MASS>
368.181001316

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013793195902880757

> <JCHEM_AVERAGE_POLARIZABILITY>
43.29865285540573

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(1E)-2-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-en-1-yl]thiophene-2-carboxylic acid

> <JCHEM_LOGP>
7.455193185333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8543030900386934

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
110.29579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-[(1E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-en-1-yl]thiophene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
1

$$$$