ContaminantDB: Showing structure for CHEM043667: 10H-Phenothiazine 5,5-dioxide

71024
  -OEChem-10101915123D

25 27  0     0  0  0  0  0  0999 V2000
    0.0000    1.4713    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1689    1.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.1693   -1.2702 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5668    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4193    0.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4193    0.4356   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.9515   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2595   -0.9516    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768    1.0409    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6768    1.0408   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201   -1.7380   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201   -1.7380    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8148    0.2398    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8149    0.2398   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -1.1482   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6875   -1.1481    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -2.5806   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807    2.1220    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    2.1219   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3469   -2.8235   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3470   -2.8234    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008    0.6950    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8009    0.6951   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755   -1.7741   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5753   -1.7740    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71024

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 1.32
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.4
18 0.15
19 0.15
2 -0.65
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.65
4 -0.6
5 -0.01
6 -0.01
7 0.1
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
6 1 4 5 6 7 8 rings
6 5 7 9 11 13 15 rings
6 6 8 10 12 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0001157000000001

> <PUBCHEM_MMFF94_ENERGY>
35.9494

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.566

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18412820296419295551
10411042 1 15600610002415802503
10608611 8 18410852161593453857
10618630 7 18411138017705740902
10967382 1 18410574032443726566
11132069 177 18412256229552565018
11471102 20 18410851066535016598
11806522 49 18268424805871662967
12032990 46 18410579487004862627
12382932 28 18342740693344315763
13132413 78 18412266168022758357
13140716 1 18410856516690506811
13221675 6 18410572889935037507
14144814 61 18410856564045793131
15196674 1 18410575084663215335
15375462 189 18408326570641995291
15442244 35 18123189009257174066
15536298 74 18343021107812257258
16945 1 18410575088958286565
17357779 13 18115846616841054869
17804303 29 18341335569345430769
18186145 218 17967529056147256934
193761 8 17689997834435072167
200 152 18202277000585473487
20201158 50 18410292505890589082
20510252 161 18200593583890481344
20511035 2 17908426101333542670
20588541 1 18410856559650527478
21029758 11 18343294877791816217
21267235 1 18410865360028318242
22721475 48 18410857663446436613
2334 1 18410855494493525706
23402539 116 18412254034877362166
23419403 2 15543108223398835175
23463225 33 18408604759968626670
23559900 14 18269550560108287634
2748010 2 18410291414958301038
3071541 158 18261955244846138445
3312278 4 18412266120693351698
335352 9 18122626041770059711
34934 24 18410846668330373226
5104073 3 18410855460149489154
537710 114 18410580599443460508
53812653 166 18271521008802903840
7364860 26 18196653127516648249
81228 2 18193010222170890144
8809292 202 18334018297645243683
9709674 26 18411705391354768486

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
6.43
2.19
0.76
0
0.33
0
-1.8
0
0
0
0
0.32
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
691.401

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043667: 10H-Phenothiazine 5,5-dioxide

Structure for CHEM043667: 10H-Phenothiazine 5,5-dioxide