6439522
  -OEChem-04292400202D

 37 38  0     0  0  0  0  0  0999 V2000
    6.0010    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6439522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJyKCERKAcAAlwBUImAeA4PQOwAABCAAIAACAAAIQABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-isopropyl-5-[(E)-styryl]benzene-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(<I>E</I>)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol

> <PUBCHEM_IUPAC_NAME>
5-[(E)-2-phenylethenyl]-2-propan-2-ylbenzene-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(E)-2-phenylethenyl]-2-propan-2-yl-benzene-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-isopropyl-5-[(E)-styryl]resorcinol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18O2/c1-12(2)17-15(18)10-14(11-16(17)19)9-8-13-6-4-3-5-7-13/h3-12,18-19H,1-2H3/b9-8+

> <PUBCHEM_IUPAC_INCHIKEY>
ZISJNXNHJRQYJO-CMDGGOBGSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
254.130679813

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
254.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C=C(C=C1O)C=CC2=CC=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C=C(C=C1O)/C=C/C2=CC=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
254.130679813

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
4  7  8
4  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$
