23577107
  -OEChem-04162417442D

 51 52  0     0  0  0  0  0  0999 V2000
    5.1350   -2.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7690    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7690    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613    1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    1.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6864    1.7880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    1.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    2.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3059    2.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0790    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3059    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4590    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    2.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 14  1  0  0  0  0
  2 45  1  0  0  0  0
  3 26  1  0  0  0  0
  3 51  1  0  0  0  0
  4 26  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23577107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
478

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgIACAAADgaAmCAyDoAAAgCIAiDSCAACAAAgJQAIiAAGCsgIJiKDExKAcAAkwBEImYeAwPAP4AACIAAJAADAAARAABIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-3-[3-chloro-4-[3-(1,1-diethylpropyl)-4-hydroxy-phenyl]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[3-chloro-4-[3-(3-ethylpentan-3-yl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[3-chloranyl-4-[3-(3-ethylpentan-3-yl)-4-oxidanyl-phenyl]phenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-3-[3-chloro-4-[3-(1,1-diethylpropyl)-4-hydroxy-phenyl]phenyl]acrylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H25ClO3/c1-4-22(5-2,6-3)18-14-16(9-11-20(18)24)17-10-7-15(13-19(17)23)8-12-21(25)26/h7-14,24H,4-6H2,1-3H3,(H,25,26)/b12-8+

> <PUBCHEM_IUPAC_INCHIKEY>
APBISRKAAZZLPB-XYOKQWHBSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
372.1492223

> <PUBCHEM_MOLECULAR_FORMULA>
C22H25ClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
372.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CC)(CC)C1=C(C=CC(=C1)C2=C(C=C(C=C2)C=CC(=O)O)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CC)(CC)C1=C(C=CC(=C1)C2=C(C=C(C=C2)/C=C/C(=O)O)Cl)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.1492223

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
14  16  8
15  17  8
16  17  8
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8
9  13  8
9  14  8

$$$$