ContaminantDB: Showing structure for CHEM016039: Nithiazide

8776
  -OEChem-10091911133D

22 22  0     0  0  0  0  0  0999 V2000
   -1.4487   -1.2577   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5434    1.1118    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6585    0.9103   -0.0011 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3626   -1.2692   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4023   -1.0318   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.7655    0.0010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3958    1.1033    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8929   -0.0956   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.7948   -0.6481   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1370   -0.1690    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555   -0.1022    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9480    0.8634   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060    0.0925    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.2578   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612   -1.0885    0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -1.0878   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1774   -2.0217   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1253   -1.7815    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    1.3365   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    1.3358    0.9109 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0233    1.0863   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780    2.2597   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 22  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
8776

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.08
10 0.44
11 0.69
13 0.12
14 0.08
17 0.37
18 0.37
2 -0.57
22 0.15
3 -0.52
4 -0.52
5 -0.73
6 -0.49
7 -0.57
8 0.96
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 donor
5 1 7 10 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>
5

> <PUBCHEM_CONFORMER_ID>
0000224800000001

> <PUBCHEM_MMFF94_ENERGY>
28.4051

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.653

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11314312745445892610
11401426 45 18408319982420450253
12032990 46 18410014359909002827
13214271 11 18342737416869818527
13690532 89 18335421265902478270
14123238 8 18272932730493891334
15196674 1 18410573998052183780
17802600 8 18409163307828768684
17834072 33 18341331184252296060
17834076 25 16515405153518996609
18186145 218 17458337572150577687
18522853 276 18413670201701252120
200 152 18131067138786903827
20645477 70 18271810069446642574
21267235 1 18410302423007057230
22485316 2 18410291402083929027
23402539 116 18341887489727851791
23402655 69 18342172241516767261
23559900 14 18411698777637434354
366044 4 18409166602042363019
42 15 18407759218594936974
42788 4 18410855451548783206
5104073 3 18410855443191029618
69090 78 18413386544585833902
77779 3 18411702071486758786

> <PUBCHEM_SHAPE_MULTIPOLES>
254.43
10.27
1.34
0.58
3.49
0.01
0
0.04
0
-0.26
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
507.353

> <PUBCHEM_SHAPE_VOLUME>
151.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM016039: Nithiazide

Structure for CHEM016039: Nithiazide