ContaminantDB: Showing structure for CHEM063224: O-2-Naphthyl chlorothioformate

82681
  -OEChem-09212608373D

21 22  0     0  0  0  0  0  0999 V2000
   -2.8421   -0.3602    1.8365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9157   -0.5655   -0.1752 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4380    0.0353   -0.8553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -0.5424   -0.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    0.7750    0.0451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -0.7747   -0.5465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    1.8211    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -1.5886   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176    1.0072    0.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1312    0.2767   -0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7104    1.5721   -0.2747 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -1.3395    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345   -0.0442    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3210   -0.2722    0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5587   -1.7823   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354    2.8416    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -2.6090   -0.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688    2.0118    0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4199    2.3952   -0.2847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282   -2.1576    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773    0.1490    0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 15  1  0  0  0  0
  7 11  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
82681

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
12
8
11
3
4
7
10
9
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.21
10 0.08
11 -0.15
12 -0.15
13 -0.15
14 0.74
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.38
20 0.15
21 0.15
3 -0.23
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000142F900000001

> <PUBCHEM_MMFF94_ENERGY>
45.8986

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.249

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413390951126957228
10618630 7 18408604729951334884
11132069 177 18342166795777843066
11471102 20 18411132558580761732
11471102 22 18410580586563658072
11543360 7 15719687501812945814
12032990 46 18410292471815538062
12236239 1 17561362902958924503
12251169 10 18130787880039795703
13140716 1 18124303068054946976
13296908 3 18335416829180149637
14115302 16 16805611382104349051
14251717 144 18412543232205140927
14252887 29 18272376351629767718
14386348 63 18040156227494527835
14943859 89 14045740421840519367
15309172 13 18131349700169080359
15375358 24 18113333128722345755
15375462 478 17775288261793845825
15501101 241 18410853282701393548
16945 1 18340760516311403988
17844478 74 18333449820226895060
200 152 18202275923308084175
20201158 50 18186803577943144411
20279233 1 17967817158532649659
20281407 28 18040722467313691955
20645477 70 18410848837441975343
20871998 22 18199755751787876758
21267235 1 18413112740700249894
21501925 9 18410571781864935285
23048698 100 17917713517392738771
23557571 272 17095232614547850812
23559900 14 17240203235850202378
26918003 58 18113333111273496803
2748010 2 18197207049833656204
4990 188 11891332024012997377
5104073 3 18197205967691535874
77492 1 17489307507601328197
81228 2 17823987731821837709
83771 10 18409166588808911709

> <PUBCHEM_SHAPE_MULTIPOLES>
287.96
7.62
1.57
1
5.1
0.29
-0.4
-2.29
-0.98
-0.99
0.07
0.81
-0.09
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.824

> <PUBCHEM_SHAPE_VOLUME>
164.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063224: O-2-Naphthyl chlorothioformate

Structure for CHEM063224: O-2-Naphthyl chlorothioformate