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>
4127

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00870

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.14.13.29
Is a reactant or product of enzyme EC 1.14.13.-
Is a reactant or product of enzyme EC 3.1.3.1
Is a reactant or product of enzyme EC 3.1.3.2
Is a reactant or product of enzyme EC 3.1.3.41
Is a reactant or product of enzyme EC 3.1.8.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
100-02-7
4-Hydroxynitrobenzene
4-Nitrophenol
C00870
Niphen
PNP
p-Nitrophenol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
100-02-7

> <PUBCHEM_XREF_EXT_ID>
C00870

> <PUBCHEM_GENBANK_PROTEIN_ID>
493811
493812
576032
576257
576258
999614
999953
999954
1310738
1310739
1310908
1310909
1310910
1310911
1311175
1311176
1311177
1311178
1311180
1311181
1311182
1311183
1311184
1311185
1311186
1311187
1421390
1421391
1633107
1633108
1633109
1633110
1827635
1827636
1827637
1827638
1942856
1942857
1942858
1942859
1942864
1942865
1942866
1942867
2624848
2624849
3212516
3212517
3212518
3212519
3212520
3212521
3660342
3660343
3660344
3660345
3891774
4558082
4558083
6137386
6137408
6137409
6137538
6137670
6137671
6137672
6137673
7767180
9954893
9954894
9954895
9954896
9954897
9954898
9954920
10835666
10835667
10835668
10835669
12084365
12084366
12084367
12084603
13786715
13786716
13786719
13786720
13786721
13786722
13786807
13786932
13786933
13786934
14719485
14719486
20150782
20150783
20150784
20150785
20150786
20150787
20150788
20150789
20150795
20150796
20150797
20150798
20150799
20150800
20150801
20150802
20663541
20663542
20663545
20663546
22218918
22218919
24158711
24158712
24158713
24158714
24158715
24158716
27574167
27574168
27574169
27574170
27574171
27574172
27574173
27574174
37927412
37927413
37927416
37927417
42543045
42543050
42543051
47169464
48425851
49258437
49258438
52695497
52695498
52695499
52695500
56965892
56965893
58176620
58176621
58176622
58176623
58176624
58176625
58176626
58176627
58176628
58176629
58176630
58176631
60594488
60594489
62738870
62738871
71041984
71041985
71041986
71041987
71042280
71042281
71042282
73535401

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00870

> <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

$$$$