ContaminantDB: Showing structure for CHEM063657: Acetic acid, (2-benzothiazolylthio)-

80525
  -OEChem-09212616123D

21 22  0     0  0  0  0  0  0999 V2000
    0.9439   -2.0263   -0.1500 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9752   -1.2087   -0.0772 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7916    1.4442   -0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8119   -0.6146    0.4855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    0.4191    0.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1536   -0.8008   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328    0.4482    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -0.8231   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -0.9350   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    1.6022    0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3286    0.2228    0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7338    1.4759    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6933    0.4497    0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1914    0.3465    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0226   -1.9101   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    2.5860    0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4123    0.1411   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3546    2.3653    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3757    1.0417   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    0.9428    0.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7694    1.3670   -0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
80525

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
10 -0.15
11 -0.15
12 -0.15
13 0.29
14 0.66
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.29
21 0.5
3 -0.65
4 -0.57
5 -0.57
6 0.04
7 0.23
8 0.43
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 14 anion
5 1 5 6 7 8 rings
6 6 7 9 10 11 12 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>
00013A8D00000001

> <PUBCHEM_MMFF94_ENERGY>
20.9202

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.575

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408884031917219277
11471102 20 18413106143572194502
13081056 2 18410294718146776221
13380535 76 18411984667165603802
13675066 3 18260552242302400915
13922767 16 18413387644376659792
14123255 52 18411415116184785871
14325111 11 18339923826448527918
14415576 193 18410858762958025621
14897335 6 18341894108177710455
15196674 1 18410855460460529633
17834072 33 18201151135518345943
17834072 8 18273221885035651462
18186145 218 18409724080201908334
20645477 70 18201160966287393662
212847 35 18407760339697582252
231179 274 18333727992273391823
23402539 116 18202556281013192181
23402655 69 18273211972103542885
23559900 14 18343019943924125506
25 1 18410007741216882062
293599 30 18339646745608541500
3060560 45 18130791127314965190
3545911 37 18341335569060587707
4047638 21 18412266142521706850
4214541 1 18410293618803856027
449060 50 18410577292714223015
4990 188 17988933270648554414
5104073 3 18409449180846534739
6430166 295 18410570695217084384
69090 78 18341610442831060375
77779 3 18410013255986395619
81539 233 18342178842934606270
8272917 22 18272375209126360111

> <PUBCHEM_SHAPE_MULTIPOLES>
279.09
9.52
1.79
0.64
8.74
0.18
0
-3.21
0.12
-0.57
-0.07
0.07
0.02
0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.748

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM063657: Acetic acid, (2-benzothiazolylthio)-

Structure for CHEM063657: Acetic acid, (2-benzothiazolylthio)-