980
  -OEChem-02210611412D

 15 15  0     0  0  0  0  0  0999 V2000
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.4050    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4050    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
M  CHG  2   7   1   9  -1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
980

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYoAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHgAAAAAIBACBDAgAxjAAkABCEIBCJACBAIIAQwAiIAAGAIgoJgiKbJORgiJkAHCA2AgRwKDAsAcAQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitrophenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-nitrophenol

> <PUBCHEM_IUPAC_NAME>
4-nitrophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitrophenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitrophenol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H

> <PUBCHEM_CACTVS_XLOGP>
1.461

> <PUBCHEM_OPENEYE_MF>
C6H5NO3

> <PUBCHEM_OPENEYE_MW>
139.109

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1[N+](=O)[O-])O

> <PUBCHEM_CACTVS_TPSA>
63.37

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
150548

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000100027

> <PUBCHEM_SUBSTANCE_SYNONYM>
100-02-7
22098-38-0
4-Hydroxynitrobenzene
4-NITROPHENOL
4-Nitrofenol [Dutch]
57936-22-8
64047-79-6
64047-80-9
64047-81-0
64047-82-1
64047-83-2
64070-86-6
824-78-2
AI3-04856
CCRIS 2316
Caswell No. 603
EINECS 202-811-7
EPA Pesticide Chemical Code 056301
HSDB 1157
NCI-C55992
NSC 1317
Niphen
PNP
Paranitrofenol [Dutch]
Paranitrofenolo [Italian]
Paranitrophenol
Paranitrophenol [French,German]
Phenol, 4-nitro-
Phenol, p-nitro-
RCRA waste no. U170
RCRA waste number U170
UN1663
p-Hydroxynitrobenzene
p-Nitrofenol [Czech]
p-Nitrophenol
p-Nitrophenol [UN1663]  [Poison]

> <PUBCHEM_GENERIC_REGISTRY_NAME>
100-02-7
22098-38-0
57936-22-8
64047-79-6
64047-80-9
64047-81-0
64047-82-1
64047-83-2
64070-86-6
824-78-2

> <PUBCHEM_XREF_EXT_ID>
000100027

> <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=000100027

> <PUBCHEM_CID_ASSOCIATIONS>
980  1

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

$$$$