249579
 OpenBabel05082101102D

 42 44  0  0  1  0  0  0  0  0999 V2000
    5.6062   -0.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364   -0.0857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -1.0791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4016    0.6807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9238    2.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6604    1.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0288    0.0887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8005    0.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6868    1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0593    1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1427   -0.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0283    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0102    3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6100   -0.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1874   -1.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1912   -1.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -2.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3384   -3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3422   -3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8804    2.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4608   -0.3561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6056   -0.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3945   -0.0059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925    1.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1011    0.8251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6533    0.9600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2542    1.7263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5439   -0.1248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9823   -0.8841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7416   -0.4457    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6449    3.5589    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0931    4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4117    3.6885    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2624    3.6024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    2.4696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3786   -2.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -2.8586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6940   -4.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -4.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  1  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  1  0  0  0
  7  1  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
249579

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
403

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAwYAAAAAAAAAABAAAAGgAACAAADxSgmAIyDoAABgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCNRqCcUAl4BEIuYeIyPCPgAAAAAAIAACAAAIAABAAAYAADAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,2R,4R)-1,7,7-trimethylnorbornan-2-yl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxybenzoic acid [(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,2<I>R</I>,4<I>R</I>)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_NAME>
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-hydroxybenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,2R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] 2-oxidanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxybenzoic acid [(1S,2R,4R)-1,7,7-trimethylnorbornan-2-yl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22O3/c1-16(2)11-8-9-17(16,3)14(10-11)20-15(19)12-6-4-5-7-13(12)18/h4-7,11,14,18H,8-10H2,1-3H3/t11-,14-,17-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
GAZVSNAEUUUDEK-JDSLSITLSA-N

>  <PUBCHEM_XLOGP3_AA>
4.9

>  <PUBCHEM_EXACT_MASS>
274.156895

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H22O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
274.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CCC1(C(C2)OC(=O)C3=CC=CC=C3O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)C3=CC=CC=C3O

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
274.156895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
7  1  6
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
4  11  5
6  21  5

$$$$
