71343594
  DSViewer          3D                             0

 36 36  0  0  0  0  0  0  0  0999 V2000
    5.9360    1.1940   -0.9974 O   0  0  0  0  0  0  0  0  0  1
    6.9332   -1.2603   -0.1616 O   0  0  0  0  0  0  0  0  0  2
    5.1400    0.3616   -0.1541 C   0  0  3  0  0  0  0  0  0  3
    3.1323    2.0057    0.3348 C   0  0  3  0  0  0  0  0  0  4
    2.9596   -1.1897   -0.7125 C   0  0  3  0  0  0  0  0  0  5
    4.3497    1.2448    0.8417 C   0  0  0  0  0  0  0  0  0  6
    4.2965   -0.5271   -1.1362 C   0  0  0  0  0  0  0  0  0  7
    1.8779    1.0736    0.2842 C   0  0  0  0  0  0  0  0  0  8
    1.8405   -0.0968   -0.7350 C   0  0  0  0  0  0  0  0  0  9
    6.1059   -0.4781    0.7000 C   0  0  0  0  0  0  0  0  0 10
    2.7992    3.0619    1.4019 C   0  0  0  0  0  0  0  0  0 11
    2.9849   -2.1134    0.5226 C   0  0  0  0  0  0  0  0  0 12
    1.7568   -2.2477    1.3910 C   0  0  0  0  0  0  0  0  0 13
    3.9445   -3.0251    0.6539 C   0  0  0  0  0  0  0  0  0 14
    3.3376    2.5107   -0.6197 H   0  0  0  0  0  0  0  0  0 15
    2.7143   -1.8524   -1.5533 H   0  0  0  0  0  0  0  0  0 16
    4.0092    0.5944    1.6473 H   0  0  0  0  0  0  0  0  0 17
    5.0466    1.9825    1.2395 H   0  0  0  0  0  0  0  0  0 18
    4.0642    0.1044   -1.9937 H   0  0  0  0  0  0  0  0  0 19
    4.9521   -1.3396   -1.4496 H   0  0  0  0  0  0  0  0  0 20
    1.7680    0.6349    1.2760 H   0  0  0  0  0  0  0  0  0 21
    1.0185    1.7089    0.0701 H   0  0  0  0  0  0  0  0  0 22
    1.8578    0.3507   -1.7287 H   0  0  0  0  0  0  0  0  0 23
    0.8927   -0.6140   -0.5854 H   0  0  0  0  0  0  0  0  0 24
    5.5353   -1.1369    1.3546 H   0  0  0  0  0  0  0  0  0 25
    6.7288    0.1830    1.3025 H   0  0  0  0  0  0  0  0  0 26
    1.9294    3.6374    1.0851 H   0  0  0  0  0  0  0  0  0 27
    3.6501    3.7311    1.5296 H   0  0  0  0  0  0  0  0  0 28
    2.5815    2.5669    2.3483 H   0  0  0  0  0  0  0  0  0 29
    6.5238    1.7608   -0.4402 H   0  0  0  0  0  0  0  0  0 30
    1.9632   -2.9378    2.2090 H   0  0  0  0  0  0  0  0  0 31
    0.9290   -2.6301    0.7938 H   0  0  0  0  0  0  0  0  0 32
    1.4904   -1.2722    1.7979 H   0  0  0  0  0  0  0  0  0 33
    4.7144   -3.1202   -0.1119 H   0  0  0  0  0  0  0  0  0 34
    3.9611   -3.6770    1.5272 H   0  0  0  0  0  0  0  0  0 35
    7.5512   -1.8076    0.3824 H   0  0  0  0  0  0  0  0  0 36
  1  3  1  0  0  0
  1 30  1  0  0  0
  2 10  1  0  0  0
  2 36  1  0  0  0
  3  6  1  0  0  0
  3  7  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4  8  1  0  0  0
  4 11  1  0  0  0
  4 15  1  0  0  0
  5  7  1  0  0  0
  5  9  1  0  0  0
  5 12  1  0  0  0
  5 16  1  0  0  0
  6 17  1  0  0  0
  6 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 14  2  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71343594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
212

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAABgAAAAAAAAAAGgAACAAADUSggAICAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgBEAIAAQAAQAAEgAABAAGAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(hydroxymethyl)-3-isopropenyl-6-methyl-cycloheptanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-(hydroxymethyl)-3-methyl-6-(1-methylethenyl)-1-cycloheptanol

> <PUBCHEM_IUPAC_NAME>
1-(hydroxymethyl)-3-methyl-6-prop-1-en-2-ylcycloheptan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(hydroxymethyl)-3-methyl-6-prop-1-en-2-yl-cycloheptan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-isopropenyl-6-methyl-1-methylol-cycloheptanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O2/c1-9(2)11-5-4-10(3)6-12(14,7-11)8-13/h10-11,13-14H,1,4-8H2,2-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KRAFHOKNGBKXNW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
198.162

> <PUBCHEM_MOLECULAR_FORMULA>
C12H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
198.302

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC(C1)(CO)O)C(=C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC(CC(C1)(CO)O)C(=C)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.162

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
3  1  3
4  11  3
5  12  3

$$$$
