9863341
  -OEChem-10051722353D

 58 60  0     1  0  0  0  0  0999 V2000
    4.2876   -3.1523   -0.8117 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2278   -2.2619    1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316    3.2052   -0.5234 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3389    3.2854   -0.2477 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3783    4.1167    0.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9226    2.0082   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169    3.8465   -1.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5347   -1.5427   -1.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6209   -0.3033   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2893   -1.4550    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0378    2.1995    0.4233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4395   -0.2599    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    0.8533   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1101   -2.7949   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4351   -2.5060   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925    2.0373    1.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4394    0.9170    1.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3146   -1.2631   -2.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721   -1.8842   -1.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252   -1.0281    1.4452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234   -2.0972    2.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817    1.1337   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2971    0.0195    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4275    0.0439    1.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7684   -0.9581   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122   -2.1590    0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    3.8268   -0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2633    3.8810    1.6027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3733    5.1872    0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    4.0940   -1.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0843    4.7790   -2.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4778    3.1864   -2.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284    2.2934    1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2839    0.8554   -1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3970   -3.1804   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496   -3.6038   -1.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -2.1661   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8419   -3.4407    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7584    2.9205    1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.9765    2.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -0.4515   -3.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359   -2.1484   -3.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3505   -0.9662   -2.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196   -2.8286   -2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3900   -1.1212   -2.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -1.9886   -0.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484   -0.3962    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2052   -0.4696    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3486   -1.9036    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5828   -2.3791    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6124   -1.4093    3.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1621   -2.9978    2.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822    1.0834   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4444    0.1582    2.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8489   -0.8713    2.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0679    0.8746    2.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5924   -0.9101   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7652   -3.9754   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  1 58  1  0  0  0  0
  2 26  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 27  1  0  0  0  0
  5 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6 13  2  0  0  0  0
  6 16  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  2  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 53  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 26  1  0  0  0  0
 25 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11806

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C\C(\C=C\[C@@H]1C[C@]1(C)C1=CC=C2C(=C1)C(C)(C)CCC2(C)C)=C/C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18-,24-/m1/s1

> <INCHI_KEY>
BOOOLEGQBVUTKC-NVQSDHBMSA-N

> <FORMULA>
C24H32O2

> <MOLECULAR_WEIGHT>
352.518

> <EXACT_MASS>
352.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
41.36981177751967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E)-3-methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid

> <ALOGPS_LOGP>
6.78

> <JCHEM_LOGP>
6.305277918666668

> <ALOGPS_LOGS>
-6.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.831451709177959

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
109.56119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E)-3-methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)cyclopropyl]penta-2,4-dienoic acid

> <JCHEM_VEBER_RULE>
1

$$$$