ContaminantDB: Showing structure for CHEM045651: ({1-[(sulfanidylmethanethioyl)amino]propan-2-yl}carbamothioyl)sulfanide

21584628
  -OEChem-10101916363D

19 18  0     1  0  0  0  0  0999 V2000
    3.2296    1.5628   -1.1991 S   0  5  0  0  0  0  0  0  0  0  0  0
    2.8582    0.6400    1.6186 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5102    0.7903   -1.4625 S   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2548    0.7319    1.5142 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5389   -0.2806   -0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4230   -0.1576   -0.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -1.2191    0.2282 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5065   -0.5635    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4729   -2.4775   -0.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4655    0.5623   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6338    0.4109   -0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3643   -1.5761    1.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2493    0.3209    1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -1.2870    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0756   -2.2574   -1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4082   -2.9677   -0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1135   -3.1946   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3123   -0.2660   -1.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890   -0.3026   -1.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  CHG  2   1  -1   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21584628

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
128
111
37
61
40
78
24
148
127
34
143
137
106
118
124
6
74
21
97
93
83
33
30
147
14
28
92
56
130
59
75
63
103
145
110
64
82
104
115
100
48
65
76
81
113
108
16
126
89
23
52
43
27
152
134
10
120
58
46
5
68
91
131
99
29
102
119
11
2
86
72
144
88
94
12
73
138
17
153
107
39
114
13
49
151
7
70
38
44
9
69
141
55
117
45
87
20
150
112
47
67
98
51
3
121
15
140
142
41
129
35
146
135
42
57
125
79
84
62
133
8
60
53
109
25
77
139
132
22
122
4
85
80
96
95
105
18
66
19
90
71
32
26
54
116
136
50
101
149
36
123

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.75
10 0.8
11 0.8
18 0.37
19 0.37
2 -0.75
3 -0.75
4 -0.75
5 -0.97
6 -0.97
7 0.3
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 4 acceptor
3 1 2 10 anion
3 3 4 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
01495AF400000001

> <PUBCHEM_MMFF94_ENERGY>
27.0855

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16733568051879443705
11715629 250 17346596344345461489
12932764 1 17489308534304389913
13705890 14 14189574152436109704
15775835 57 18041562550053194636
17834069 15 14852151884983763365
18186145 218 17989209265146820240
19107657 9 18341342148892742313
20281475 54 12031790287965150685
20711985 344 17764593514027992974
21499 59 18412262852323479335
21524375 3 18409447024572627562
22169311 14 15936680484919610737
230 275 18336263453318179408
23402539 116 17060615586512013168
23557571 272 17200498908360557558
23598291 2 17487906596801804687
3248919 1 18271519780938213683
8030462 33 17560228138250184283
81228 2 17765431337255884938
88987 49 18125432271007709880
9882013 296 17605010258833040737

> <PUBCHEM_SHAPE_MULTIPOLES>
231.81
6.55
1.81
1.64
2.08
0.91
0.46
-4.13
0.09
-0.89
-0.8
0.31
-0.4
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.518

> <PUBCHEM_SHAPE_VOLUME>
156.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045651: ({1-[(sulfanidylmethanethioyl)amino]propan-2-yl}carbamothioyl)sulfanide

Structure for CHEM045651: ({1-[(sulfanidylmethanethioyl)amino]propan-2-yl}carbamothioyl)sulfanide