ContaminantDB: Showing structure for CHEM060250: 5-Nitrothiophene-2-carbaldehyde 2-(2,4,6-trichlorophenyl)hydrazone

9580328
  -OEChem-09192605253D

26 27  0     0  0  0  0  0  0999 V2000
   -3.4653    2.9670    0.3542 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5285   -2.0158   -0.7499 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.7369   -1.3009    0.3821 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5807    1.1378   -0.3639 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6989   -0.9986    0.4322 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.4704    1.0557   -0.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3132    0.9716   -0.3599 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2281    0.2337   -0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9625   -0.0350    0.0786 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.6089    0.4286   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6758    1.2637    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -0.9416   -0.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    0.2348   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9521    0.7289    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0950   -1.4763   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1618   -0.6411    0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   -1.0251    0.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.1772    0.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8224   -1.2704    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8847    0.8603   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7858    1.3785    0.5833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2609   -2.5447   -0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2438    1.9821   -0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6605   -1.7515    0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -2.2068    0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8904    1.9022   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8 20  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
9580328

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
18
14
19
9
24
12
21
5
7
4
23
2
10
20
11
17
13
8
3
16
15
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.18
10 0.1
11 0.18
12 0.18
13 -0.05
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 0.12
19 -0.15
2 -0.18
20 0.47
21 0.15
22 0.15
23 0.4
24 0.15
25 0.15
26 0.06
3 -0.18
4 -0.08
5 -0.52
6 -0.52
7 -0.46
8 -0.49
9 0.96

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 donor
1 8 acceptor
5 4 13 17 18 19 rings
6 10 11 12 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00922F2800000001

> <PUBCHEM_MMFF94_ENERGY>
53.0102

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18335423469748299774
10595046 47 18335422365799403352
10968037 39 18333732442165543495
11315181 36 18334296474572289449
11524674 6 16702303472755706543
12107183 9 17688306794141384032
12236239 1 18260548917939736980
12516196 113 18273213110264718600
12596602 18 18113052723092265395
13073987 5 18410009897248104378
13167823 11 18408321072972956282
13288520 33 18410011057580143181
14251732 16 18335702775560901624
14251764 18 18413390955875767539
14341114 176 18343301504573244560
15042514 8 18268993266774936591
15196674 1 18338797810277199790
15716309 27 18410573993794308675
17834072 33 18408604777454587332
17844677 252 18412831287077355160
1813 80 17313392188276537118
19433438 28 18273491282063601065
21033648 29 16629947842098955617
21065198 48 18334854970153689858
21236236 1 18412825755581198117
21267235 1 18409173220286058342
21315763 28 18409729556543556410
2297311 6 18201728348884187613
23035841 295 18411136922895437698
23081809 10 17894635825446967820
23402539 116 18412539907647187980
23522609 53 17897472526819013228
23559900 14 18340197609250036265
34797466 226 17632024139016104676
350125 39 18411982460100909929
3545911 37 18272370871441103190
4073 2 17967820496001969858
4214541 1 18410573959598373437
4325135 7 18333452071485856780
5104073 3 18339071589109905482
542803 24 17060621100822584144
54446538 1 18408886243419331236
559249 180 18335416838213156775
6327066 14 17973719178570505541
67856867 119 18263084464742069708

> <PUBCHEM_SHAPE_MULTIPOLES>
394.37
16.9
2.12
0.72
12.92
0.86
-0.01
-2.58
2.24
-2.33
0.03
-0.05
-0.07
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
803.824

> <PUBCHEM_SHAPE_VOLUME>
231.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060250: 5-Nitrothiophene-2-carbaldehyde 2-(2,4,6-trichlorophenyl)hydrazone

Structure for CHEM060250: 5-Nitrothiophene-2-carbaldehyde 2-(2,4,6-trichlorophenyl)hydrazone