24868309
  -OEChem-05052406282D

 56 61  0     0  0  0  0  0  0999 V2000
    2.5369   -2.6662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    5.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2676    5.3997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -5.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -5.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -5.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1052   -4.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4328   -4.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5779   -4.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -6.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -5.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -0.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    0.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0530    0.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1510    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2791    2.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    2.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2753    3.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0073    3.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1394    3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -5.2972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -4.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4438   -6.1549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172   -3.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2207   -3.5663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222   -4.2566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2343   -3.9882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -4.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8990   -5.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6390   -5.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0087   -6.3560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1742   -6.5637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147   -5.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4028   -6.1864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5783   -0.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7124    0.6791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912    0.6902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434    2.0877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493    2.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7372    3.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5431    3.7185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9972    6.0264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 48  1  0  0  0  0
  2 30  1  0  0  0  0
  2 56  1  0  0  0  0
  3 30  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 23  2  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 29  2  0  0  0  0
 27 54  1  0  0  0  0
 28 29  1  0  0  0  0
 28 55  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24868309

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
622

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgAACAAADwSAmAAwDsAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJjKCFRKAcQAkwBEImYeIyPCP4AADAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[6-(1-adamantyl)-7-hydroxy-2-naphthyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[6-(1-adamantyl)-7-hydroxy-2-naphthalenyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[6-(1-adamantyl)-7-hydroxynaphthalen-2-yl]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[6-(1-adamantyl)-7-oxidanyl-naphthalen-2-yl]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[6-(1-adamantyl)-7-hydroxy-2-naphthyl]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H26O3/c28-25-12-23-10-21(19-1-3-20(4-2-19)26(29)30)5-6-22(23)11-24(25)27-13-16-7-17(14-27)9-18(8-16)15-27/h1-6,10-12,16-18,28H,7-9,13-15H2,(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
YSGDXEKQTNMRQN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
398.18819469

> <PUBCHEM_MOLECULAR_FORMULA>
C27H26O3

> <PUBCHEM_MOLECULAR_WEIGHT>
398.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=C(C=CC5=C4)C6=CC=C(C=C6)C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CC3CC1CC(C2)(C3)C4=C(C=C5C=C(C=CC5=C4)C6=CC=C(C=C6)C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
398.18819469

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
14  15  8
14  16  8
15  18  8
16  17  8
17  19  8
17  20  8
18  19  8
19  21  8
20  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8

$$$$