ContaminantDB: Showing structure for CHEM042667: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride

10131289
  -OEChem-10101914393D

19 19  0     0  0  0  0  0  0999 V2000
    2.0350   -1.8754   -1.4217 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0613   -1.1373    0.0554 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314    1.1071    0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442   -1.6561    1.2403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139    0.9312   -0.0412 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    1.1380   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    1.4047   -0.1046 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7400   -0.1918    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200   -0.0555    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3669   -1.3999    0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7725    0.5517   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6193   -1.2609    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1033    2.4443   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584   -2.3985    0.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7871    1.0703   -0.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7017    2.4097   -0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    2.9210   -0.9589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960    2.4275   -0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    3.0143    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10131289

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.21
10 -0.11
11 0.46
12 0.78
13 0.28
14 0.15
15 0.4
16 0.4
2 -0.08
3 -0.22
4 -0.57
5 -0.57
6 -0.51
7 -0.88
8 0.14
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
009A975900000001

> <PUBCHEM_MMFF94_ENERGY>
17.0644

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409729569064799205
12346645 44 18265330788498325800
12524768 44 18410860940754494431
12932764 1 17968099664417464823
13380535 21 18339936990433476489
13380535 76 18337950211413488002
13380536 305 18339085865222792823
14325111 11 18409728452668447961
14344429 50 18262239893824714686
14648413 74 18341621373316996406
14897335 6 18410004464156718205
15219456 202 18341057379818274103
15279308 100 18264212413505846949
16945 1 18194402178428007059
17041 50 18196660592111416486
170605 34 18337674216967865416
17990270 104 18342741780045284470
18186145 218 18338233739901504917
19973954 147 18340771459671672801
20233049 118 17899984824276166654
20645477 70 18413385424126897127
20653085 51 18340776923218168195
20671657 53 17557734407202779398
20711985 344 17262172319865781878
21501502 16 18411129256051662755
21524375 3 18122341539316424968
23552423 10 18333732424922507115
2748010 2 18408326588096099239
3248919 1 17988357079537779971
58051976 378 18265893747226265687
7364860 26 18343304751726295038
74978 22 18339647724502356291
81228 2 17479749212703564514
81539 233 18335982081578952652

> <PUBCHEM_SHAPE_MULTIPOLES>
246.57
5.62
2.35
0.87
2.26
0.33
0.05
2.33
0.29
-1.75
0.23
-0.48
-0.5
0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
485.188

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042667: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride

Structure for CHEM042667: (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl chloride