2879
  DSViewer          3D                             0

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.8274    3.0669    0.0003 O   0  0  0  0  0  0  0  0  0  1
    2.9053   -1.1184   -0.0002 C   0  0  0  0  0  0  0  0  0  2
    4.0463   -0.4311    0.0001 C   0  0  0  0  0  0  0  0  0  3
    1.6225   -0.4100   -0.0003 C   0  0  0  0  0  0  0  0  0  4
    4.0188    1.0333    0.0003 C   0  0  0  0  0  0  0  0  0  5
    1.5976    0.9217   -0.0001 C   0  0  0  0  0  0  0  0  0  6
    2.8528    1.6773    0.0002 C   0  0  0  0  0  0  0  0  0  7
    2.9334   -2.6189   -0.0003 C   0  0  0  0  0  0  0  0  0  8
    5.0003   -0.9583    0.0002 H   0  0  0  0  0  0  0  0  0  9
    0.6890   -0.9728   -0.0005 H   0  0  0  0  0  0  0  0  0 10
    4.9523    1.5960    0.0005 H   0  0  0  0  0  0  0  0  0 11
    0.6437    1.4491   -0.0002 H   0  0  0  0  0  0  0  0  0 12
    1.9130   -3.0019   -0.0005 H   0  0  0  0  0  0  0  0  0 13
    3.4538   -2.9731    0.8896 H   0  0  0  0  0  0  0  0  0 14
    3.4540   -2.9729   -0.8902 H   0  0  0  0  0  0  0  0  0 15
    3.7544    3.4129    0.0005 H   0  0  0  0  0  0  0  0  0 16
  1  7  1  0  0  0
  1 16  1  0  0  0
  2  3  2  0  0  0
  2  4  1  0  0  0
  2  8  1  0  0  0
  3  5  1  0  0  0
  3  9  1  0  0  0
  4  6  2  0  0  0
  4 10  1  0  0  0
  5  7  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  8 13  1  0  0  0
  8 14  1  0  0  0
  8 15  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.8

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwAAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
p-cresol

> <PUBCHEM_IUPAC_CAS_NAME>
4-methylphenol

> <PUBCHEM_IUPAC_NAME>
4-methylphenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylphenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
p-cresol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H8O/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IWDCLRJOBJJRNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.9

> <PUBCHEM_EXACT_MASS>
108.058

> <PUBCHEM_MOLECULAR_FORMULA>
C7H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
108.138

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
108.058

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$
