ContaminantDB: Showing structure for CHEM045172: 5-nitrosalicylic acid

7318
  -OEChem-10101916113D

18 18  0     0  0  0  0  0  0999 V2000
   -2.3993   -1.8163    0.0956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9437    2.2263    0.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2833    0.7211   -0.5243 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6828   -0.2845   -0.0211 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7888    1.7184   -0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    0.4698   -0.0514 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0195    0.1433   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836   -0.1075   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    0.7108   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -1.2426    0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393   -1.4931    0.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -2.0606    0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1855    1.0151   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3614    1.7909   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962   -2.1615    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1322   -3.1418    0.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2998   -2.7827    0.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7341    2.8068    0.5009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  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
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7318

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 0.08
11 -0.15
12 -0.15
13 0.63
14 0.15
15 0.15
16 0.15
17 0.45
18 0.5
2 -0.65
3 -0.57
4 -0.52
5 -0.52
6 0.91
7 0.09
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
3 2 3 13 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
6

> <PUBCHEM_CONFORMER_ID>
00001C9600000001

> <PUBCHEM_MMFF94_ENERGY>
40.218

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.736

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340767139077244696
11206711 2 18338515369101393143
13380535 21 18338531741337539407
13380535 76 18410570643704214415
14325111 11 18409448119963114516
14897335 6 18337665330517129631
15775835 57 18186522085891916500
16945 1 18267026063518816755
193761 8 18338519621056121523
19973954 147 18339083795328052996
20510252 161 18269559501639146672
20871998 184 18199475539589781159
21040471 1 18338800005021013467
21501502 16 18409163281816410778
21524375 3 18336825294995971454
23402539 116 18270950298054503893
23402655 69 18268695140235860829
23463225 33 18261669290529709266
23552423 10 18333450958562189262
23559900 14 18343869910210797948
241688 4 16610825956281560867
2748010 2 18410296951329323174
528886 8 18410004412522067778
6333449 129 18411699910986444071
7364860 26 18125439709358868862

> <PUBCHEM_SHAPE_MULTIPOLES>
233.21
4.62
2.17
0.61
1.67
0.22
0
-1.62
0.3
-0.64
-0.18
-0.1
-0.03
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.717

> <PUBCHEM_SHAPE_VOLUME>
129.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045172: 5-nitrosalicylic acid

Structure for CHEM045172: 5-nitrosalicylic acid