97788
  -OEChem-04252401422D

 40 42  0     1  0  0  0  0  0999 V2000
    4.6660   -2.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    2.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8175    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321   -3.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    0.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -2.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1660    1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1660    1.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.4252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.7349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    0.3585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.5855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291   -0.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951   -3.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3421   -3.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5690   -2.8735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -2.9375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1521   -2.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321   -1.6975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.1629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4760   -0.4884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.4721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -2.6504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    0.9145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560    2.3175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3560    3.1835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
 10 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 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
97788

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADkSAmAAyBoAABgCAAiBCAAACCAAgIAAIiAAGCIgMJiKGMRqCeCCkwBEIuAeAwPAPoAAAAAAIAABAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2,2,4-trimethylchroman-4-yl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2,2,4-trimethyl-3,4-dihydro-2H-1-benzopyran-4-yl)phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2,2,4-trimethyl-3<I>H</I>-chromen-4-yl)phenol

> <PUBCHEM_IUPAC_NAME>
4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2,2,4-trimethyl-3H-chromen-4-yl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2,2,4-trimethylchroman-4-yl)phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20O2/c1-17(2)12-18(3,13-8-10-14(19)11-9-13)15-6-4-5-7-16(15)20-17/h4-11,19H,12H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KXYDGGNWZUHESZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
268.146329876

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20O2

> <PUBCHEM_MOLECULAR_WEIGHT>
268.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(C2=CC=CC=C2O1)(C)C3=CC=C(C=C3)O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(C2=CC=CC=C2O1)(C)C3=CC=C(C=C3)O)C

> <PUBCHEM_CACTVS_TPSA>
29.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.146329876

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  16  8
13  18  8
14  19  8
15  17  8
16  17  8
18  20  8
19  20  8
3  8  3
6  12  8
6  9  8
7  13  8
7  14  8
9  15  8

$$$$