ContaminantDB: Showing structure for CHEM044519: Benzoic acid, 4-(methylamino)-3-nitro-

7063595
  -OEChem-10101915503D

21 21  0     0  0  0  0  0  0999 V2000
   -1.1868    2.8161   -0.0580 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.8691    1.4101    0.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3940    1.2790   -0.1095 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8274   -0.9350   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5591   -1.0556    0.1619 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6397    1.6494    0.0089 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1780   -0.7591    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7262    0.5584    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2615   -1.8102    0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6422    0.8247   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587   -0.2264    0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070   -1.5440    0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -2.2615   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027    0.0540   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0049    1.8479   -0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5779   -2.8471    0.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -2.3831    0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2031   -0.3099    0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7788   -2.4394   -1.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2041   -2.1895   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8560   -3.1278    0.2499 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3 14  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  CHG  3   1  -1   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
7063595

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.15
11 -0.18
12 -0.15
13 0.37
14 0.98
15 0.15
16 0.15
17 0.15
18 0.4
2 -0.52
3 -0.9
4 -0.9
5 -0.87
6 0.91
7 0.1
8 0.13
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 anion
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 14 anion
6 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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_CONFORMER_ID>
006BC82B00000001

> <PUBCHEM_MMFF94_ENERGY>
55.9182

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.814

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413105048540325736
10967382 1 18194120715908748513
11132069 177 18412823581699739288
11206711 2 18409449210578859423
12032990 46 18265618864787406131
13380535 21 18269565935352657491
13380535 76 18267581304027099239
14325111 11 18410293610140029424
14614273 12 18187356593684468639
16945 1 18194399996151915642
193761 8 18194119612202867427
20510252 161 18342176695703750088
20871998 184 18273217516705927151
21296965 67 18268146650915221511
21501502 16 18337107878354085754
21524375 3 17900825954892815017
2334 1 18338236071488335416
23402539 116 18269827765259927742
23463225 33 18262235517569557682
23557571 272 18201451306160479542
23559900 14 18128534869989870790
2748010 2 18267574878914299401
6333449 129 18412261705609409053
81228 2 18336554896787331763

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
5.22
2.51
0.59
2.5
0.92
0
-1.03
-0.32
-1.82
-0.08
-0.03
-0.06
-0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
536.557

> <PUBCHEM_SHAPE_VOLUME>
143.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044519: Benzoic acid, 4-(methylamino)-3-nitro-

Structure for CHEM044519: Benzoic acid, 4-(methylamino)-3-nitro-