9866186
  -OEChem-04192421172D

 54 58  0     0  0  0  0  0  0999 V2000
    7.1962    2.0251    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -3.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -4.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2260   -2.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3711   -3.3130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2768   -4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3892   -4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4908   -4.1059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336   -3.5672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2370   -4.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5090   -3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104   -2.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0139   -2.3750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6154   -3.0653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0275   -2.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7777   -3.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6922   -4.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4322   -4.7235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8019   -5.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9674   -5.3724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079   -4.0151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1960   -4.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4652    0.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.8351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 48  1  0  0  0  0
  3 29  1  0  0  0  0
  3 54  1  0  0  0  0
  4 29  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 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
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 49  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 29  1  0  0  0  0
 28 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9866186

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAEAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABQAAAGgIACAAADwaAmCAwDoAAAgCIAiDSCAACAAAgJQAIiAAGCsgIJiKDExKAcAAkwBEImYeAwPAP4AACIAAJAADAAARAABIAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]-2-propenoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_NAME>
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-chlorophenyl]prop-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-3-[4-[3-(1-adamantyl)-4-oxidanyl-phenyl]-3-chloranyl-phenyl]prop-2-enoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H25ClO3/c26-22-10-15(2-6-24(28)29)1-4-20(22)19-3-5-23(27)21(11-19)25-12-16-7-17(13-25)9-18(8-16)14-25/h1-6,10-11,16-18,27H,7-9,12-14H2,(H,28,29)/b6-2+

> <PUBCHEM_IUPAC_INCHIKEY>
ZUIMAMHUQKPCBR-QHHAFSJGSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
408.1492223

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25ClO3

> <PUBCHEM_MOLECULAR_WEIGHT>
408.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C(C=C(C=C5)C=CC(=O)O)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=C(C=CC(=C4)C5=C(C=C(C=C5)/C=C/C(=O)O)Cl)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.1492223

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
15  16  8
15  17  8
16  19  8
17  18  8
18  20  8
19  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$