ContaminantDB: Showing structure for CHEM004911: BUTYL ISOTHIOCYANATE

11613
  -OEChem-09042103363D

16 15  0     0  0  0  0  0  0999 V2000
   -3.6171   -0.2764    0.1743 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8982   -0.2400   -0.3407 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3018    0.8177   -0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.4458    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    0.8971    0.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4441   -0.5075   -0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514   -0.2450   -0.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    1.7034    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    0.8429   -1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4755   -1.3418   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   -0.4690    1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2413    0.9060    1.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5802    1.8438   -0.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313   -0.5204   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0018    0.3545    0.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9159   -1.4153    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11613

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
14
24
15
22
3
35
34
8
16
23
17
29
12
28
32
21
33
4
25
2
31
13
26
6
11
27
7
9
30
18
19
10
5
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.55
5 0.25
7 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00002D5D00000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0544

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14692572117603292747
12932764 1 16298373704363494809
14325111 11 18410292557894108421
14390081 3 9007063465234511167
15310529 11 16298374739139565258
21293036 1 13045947914640243975
29004967 10 18260546744638832048
5460574 1 9367349244811286893

> <PUBCHEM_SHAPE_MULTIPOLES>
142.93
6.07
0.92
0.67
1.13
0.14
-0.02
-1.7
-0.16
-0.22
-0.02
0.02
0
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
246.474

> <PUBCHEM_SHAPE_VOLUME>
95.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM004911: BUTYL ISOTHIOCYANATE

Structure for CHEM004911: BUTYL ISOTHIOCYANATE