ContaminantDB: Showing structure for CHEM000926: Methyl (5Z)-3-amino-5-(nitromethylidene)dithiole-4-carboxylate

5479865
  -OEChem-10091903293D

20 20  0     0  0  0  0  0  0999 V2000
   -1.4791    1.6678    0.5976 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    2.9031    0.2230 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757   -1.2997    0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9366   -1.1843   -1.4767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2427   -1.0531    1.0472 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5040   -0.3547   -1.0252 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    1.9273   -0.0837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8151   -0.7462   -0.0737 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7548    0.3781   -0.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6886    0.2408   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2942    1.6132   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7903   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4120   -0.8532   -0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271   -2.4489    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -1.8157   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9063    2.8947    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185    1.2045   -0.2288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3242   -3.2686    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0391   -2.7635    1.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -2.1978    0.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 14  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5479865

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
6
4
5
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.1
10 0.1
11 0.2
12 0.71
13 0.05
14 0.28
15 0.15
16 0.4
17 0.4
2 -0.1
3 -0.43
4 -0.57
5 -0.52
6 -0.52
7 -0.9
8 0.84
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00539DB900000002

> <PUBCHEM_MMFF94_ENERGY>
44.5145

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.6

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 17978505661110703061
10130415 120 18409728422577199307
12326174 3 18341056327609224390
13140716 1 18268716013080853305
16945 1 18267016352655951649
193761 8 18339644430141556192
20201158 50 18264203789295983737
20645476 183 17032232621042143684
20645477 70 18341328985477506319
20653091 64 18409733937151820032
20711985 344 18053398599267740383
20871998 184 17912915098309711038
20871998 22 18271252616428542902
21501502 16 18340769247489669992
21524375 3 17549540055772213756
21650355 55 17759506786774818842
22112679 90 18197794218838575584
232386 152 18119535332049359638
2334 1 18413112753400626225
23388829 49 18199731670059176500
23402539 116 17549236169666838709
23526113 38 18188754154979239371
23552423 10 18336274504163816277
23559900 14 17192355531074505342
257057 1 18267569252301185993
2748010 2 18341613681136291773
528862 383 18341327915360242623
6338986 31 18340474569973122735
7364860 26 18201442522984189324
81228 2 17980764831098648841
81539 233 18189893304528101804

> <PUBCHEM_SHAPE_MULTIPOLES>
262.37
4.6
2.89
0.98
1.61
1.63
0.08
-3.17
-0.22
-1.11
-0.48
-0.04
-0.35
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
519.292

> <PUBCHEM_SHAPE_VOLUME>
159.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM000926: Methyl (5Z)-3-amino-5-(nitromethylidene)dithiole-4-carboxylate

Structure for CHEM000926: Methyl (5Z)-3-amino-5-(nitromethylidene)dithiole-4-carboxylate