ContaminantDB: Showing structure for CHEM043131: 3,4-dichloroisothiazole-5-carbonyl chloride

10976886
  -OEChem-10101914553D

10 10  0     0  0  0  0  0  0999 V2000
   -0.3643   -2.2693   -0.3734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3057   -0.6496   -0.0264 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.9676    1.0864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233    1.8731    0.2399 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618    0.6681   -0.9553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7203    1.4123    0.2278 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5187    0.3064   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -0.5861   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681    0.0967    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9286    0.1159   -0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10976886

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.12
10 0.86
2 -0.12
3 -0.21
4 0.18
5 -0.57
6 -0.51
7 -0.05
8 0.12
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
5 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00A77E7600000002

> <PUBCHEM_MMFF94_ENERGY>
13.6406

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18202558479999459433
12423570 1 12111789624531228388
13380535 76 18122334676021814109
14325111 11 18409731746491678093
14993402 34 18339646740859692367
15310529 11 17458621241670992869
161256 15 17331128702486389119
16945 1 18131630097361882287
18185500 45 18263359347143719590
193761 8 17764312743277647695
20645464 45 17489293184070090578
20645476 183 17896050986367997646
20871998 184 18271796896159128398
21040471 1 18342177722084791430
23463225 33 18335417907232986026
23552423 10 18192156988157611727
2748010 2 18126008161296934023
29004967 10 15554445184739699824
369184 2 17631996573229735402
5084963 1 17895186671396441992
53812654 25 18340756139386340346

> <PUBCHEM_SHAPE_MULTIPOLES>
204.4
4.12
1.98
0.84
0.22
0.23
0.04
0.72
0.33
0.29
-0.02
-0.5
0.07
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
383.02

> <PUBCHEM_SHAPE_VOLUME>
131.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043131: 3,4-dichloroisothiazole-5-carbonyl chloride

Structure for CHEM043131: 3,4-dichloroisothiazole-5-carbonyl chloride