ContaminantDB: Showing structure for CHEM043506: 2-n-butyl-benzo[d]isothiazol-3-one

9837171
  -OEChem-10101915063D

27 28  0     0  0  0  0  0  0999 V2000
   -0.0567    1.7065    0.4929 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2590   -2.0939    0.3659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    0.1925    0.6014 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    0.1420    0.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    0.1944   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5235    0.1134    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4379   -0.4798    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0624   -0.9157    0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5795    0.9064    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3859    0.1071   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048   -1.3137   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8060    1.4959   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7423   -0.7250   -0.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8921    0.6700   -0.4775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.9579    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -0.7988    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8420    1.1197   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -0.6317   -0.9733 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -0.7977    0.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    0.9649    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2322    1.0187   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4452    0.0510   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1508   -0.7537   -1.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938   -2.3921   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    2.5734   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -1.3507   -0.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8631    1.1113   -0.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9837171

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.37
4 0.3
7 0.09
8 0.54
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
5 1 3 7 8 9 rings
6 7 9 11 12 13 14 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>
00961A7300000001

> <PUBCHEM_MMFF94_ENERGY>
20.1785

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.361

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18412267259144911452
11458722 379 18411982451183661358
12032990 46 18200874079730439425
12119455 92 14056713561139923624
12186901 62 18413387618390721213
12236239 1 17749102288745754392
12251169 10 8502651502512717202
14420673 8 9725151181538060580
14911166 2 18412819196849470189
14993402 34 18113897178045080484
15775835 57 17967812726084104540
16945 1 18339624708120588393
17870717 6 18129959917940686974
1813 80 13901919925073539384
18186145 218 18412817001873515552
187816 3 18413673513068088360
200 152 16056883516079683568
20300324 65 18343021103158626436
20325693 3 18410860957892081197
204376 136 15285361730123438968
20645476 183 17894630391664764858
20645477 70 17132123433731955406
20871999 31 18411704296353957068
21267235 1 18340487880931536295
21501502 16 18194391204754924019
21637258 2 15554435315179056917
22854114 59 13045939114552895924
23175994 123 16988846098294803656
23366157 5 17753328669256084098
23402539 116 18412258433276995868
23403322 49 17846504703640308894
23557571 272 18130798845054457236
23559900 14 18272367590756132160
2748010 2 17977649137848087179
42 15 11167944662756526412
449060 50 13695588845400467464
4990 188 18131632275094885238

> <PUBCHEM_SHAPE_MULTIPOLES>
281.11
8.78
1.6
0.89
10.04
0.08
0.06
-0.29
3.52
-1.1
-0.15
0.58
-0.03
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.956

> <PUBCHEM_SHAPE_VOLUME>
165

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043506: 2-n-butyl-benzo[d]isothiazol-3-one

Structure for CHEM043506: 2-n-butyl-benzo[d]isothiazol-3-one