ContaminantDB: Showing structure for CHEM043255: methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate

57957831
  -OEChem-10101914593D

23 23  0     0  0  0  0  0  0999 V2000
    1.4161    0.2332    0.4727 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8534    2.7603   -0.4627 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8136   -1.5061   -0.1018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4781    1.2478    0.4240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248   -0.5072    1.7257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057   -1.9548    0.3704 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6542   -2.0907   -0.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6740   -0.8320   -0.7603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0829    0.9844    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    0.2830   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2329    2.3391   -0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3594    1.1281   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    3.4093   -0.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5057   -1.1376    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1309   -2.8973    0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6636   -1.4595   -0.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4014    0.8917   -0.5172 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5471    3.2667   -0.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3574    4.4039   -0.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740    3.4371    0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -3.0197   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9052   -3.2507    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5743   -3.4740   -0.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  6 14  2  0  0  0  0
  7 16  2  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57957831

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
51
16
72
23
67
24
56
62
63
68
69
38
1
57
33
21
27
28
42
70
32
5
58
41
12
60
17
15
64
61
43
18
71
47
52
37
44
49
50
9
59
13
66
14
19
55
36
46
45
3
40
10
65
35
8
48
26
54
34
53
20
7
39
29
30
25
11
2
22
4
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.55
10 -0.09
11 -0.14
12 -0.11
13 0.18
14 0.81
15 0.28
16 0.79
17 0.15
2 -0.08
3 -0.43
4 -0.65
5 -0.65
6 -0.57
7 -0.49
8 -0.49
9 -0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 acceptor
1 8 donor
5 2 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
03745DC700000006

> <PUBCHEM_MMFF94_ENERGY>
28.7689

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18340196475568002575
12346645 6 17618222153840151863
13140716 1 18411697643154015410
14252887 29 18121505923343371891
14790565 3 17835534725601456104
14817 1 10748442493341197600
15279308 132 17981039709095256984
15375462 175 17833262017617214776
16945 1 18049713023454233345
17990270 104 18339357594834013939
193761 8 18337954601128891157
19591789 44 18122632648031147281
20645476 183 17680998391912217525
20645477 70 17760637471381367111
20711985 344 18335136449699966643
20871998 22 18266743661161570491
20871999 31 18336832987277085319
21501502 16 18412271631484551988
22802520 49 18271525299596454118
23184049 29 18337100198905003330
2334 1 18410853286879984793
23419403 2 17631714020200662954
23557571 272 18341602686446833906
23559900 14 17982448197299032254
2748010 2 18412252935133222805
53812653 8 17687185292270664776
54173680 148 18338519625245230054
7364860 26 17907300206017033817
81228 2 18338785759047100505
8809292 202 18197499515468081878
9709674 26 17983579598552494910

> <PUBCHEM_SHAPE_MULTIPOLES>
302.64
4.44
3.95
0.88
1.74
0.99
0.18
-3.38
-0.84
-1.86
-0.34
0.4
-0.11
0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
610.304

> <PUBCHEM_SHAPE_VOLUME>
176.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043255: methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate

Structure for CHEM043255: methyl 5-methyl-4-[(oxomethylene)sulfamoyl]thiophene-3-carboxylate