135
  -OEChem-02210610242D

 16 16  0     0  0  0  0  0  0999 V2000
    2.0000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  2  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
135

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYIAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAGgAAAAAIAACABAwADjAAmAACAIDSIAKIAAIACAAgJAAGAYgIJgjICBIVgjIkAHGAmQgRwKTsiIcAACDOAAAAAAAAQAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxybenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H

> <PUBCHEM_CACTVS_XLOGP>
1.16

> <PUBCHEM_OPENEYE_MF>
C7H6O3

> <PUBCHEM_OPENEYE_MW>
138.121

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.53

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
150542

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000099967

> <PUBCHEM_SUBSTANCE_SYNONYM>
114-63-6
16782-08-4
4-Carboxyphenol
4-HYDROXYBENZOIC ACID
4-Hydroxybenzoesaeure
99-96-7
AI3-01003
Acido p-idrossibenzoico [Italian]
Benzoic acid, 4-hydroxy-
Benzoic acid, p-hydroxy-
EINECS 202-804-9
HSDB 7233
Kyselina 4-hydroxybenzoova [Czech]
NSC 4961
p-Hydroxybenzoic acid
p-Oxybenzoesaure [German]
p-Salicylic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
114-63-6
16782-08-4
99-96-7

> <PUBCHEM_XREF_EXT_ID>
000099967

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000099967

> <PUBCHEM_CID_ASSOCIATIONS>
135  1

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  5  8
2  4  8
2  5  8
3  6  8
4  6  8

$$$$