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Showing structure for CHEM044162: 6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-BENZOTHIOPHEN-3-ONE
16926 -OEChem-10101915343D 34 37 0 0 0 0 0 0 0999 V2000 7.1237 1.2239 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.1237 1.2239 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.6594 2.0640 -0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.6594 2.0640 0.0004 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0112 -1.7355 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 -1.7354 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9036 -0.2838 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9036 -0.2838 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 0.6432 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6672 0.6431 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1409 1.0896 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1409 1.0896 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 -0.6084 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 -0.6083 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9377 -1.2082 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -1.2083 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4426 1.5699 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 1.5699 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -0.7269 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2471 -0.7269 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4981 0.6531 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 0.6531 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7084 -2.6808 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7084 -2.6808 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6361 2.6390 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 2.6390 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0831 -1.4235 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0831 -1.4235 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 -3.2394 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1558 -2.9846 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1569 -2.9849 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1568 -2.9849 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6510 -3.2394 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 -2.9847 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 2 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 10 2 3 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 20 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 21 1 0 0 0 0 19 27 1 0 0 0 0 20 22 1 0 0 0 0 20 28 1 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16926 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 0.12 11 0.1 12 0.1 13 0.47 14 0.47 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 0.18 23 0.14 24 0.14 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.2 4 -0.2 5 -0.57 6 -0.57 7 0.09 8 0.09 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 5 acceptor 1 6 acceptor 5 3 7 9 11 13 rings 5 4 8 10 12 14 rings 6 7 11 15 17 19 21 rings 6 8 12 16 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0000421E00000001 > <PUBCHEM_MMFF94_ENERGY> 75.4955 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.739 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18113901563148849481 10595046 47 18412262839306695386 10835480 77 18410849966986998165 10906281 52 18338536186617796960 11315181 36 17632580478719218033 11719270 70 18341608201675984754 12107183 9 17763466110402055864 12236239 1 18410573985151451140 12516196 113 18131911567811939529 12788726 201 17489031452820988145 12838862 33 18338780273904800065 13402501 40 18410575084663325781 13533116 47 18130222658064557554 14251764 18 18408884053049190401 14341114 176 18411142415520071941 14790565 3 18410578387493286820 15183329 4 18411982442583281385 15196674 1 18410856563934808839 15788980 27 18187368735514848521 15927050 60 17550667056019320404 17844677 252 18411707564523525320 17857418 61 18411134740376584202 1813 80 17095245804186467588 18681886 176 18341326807770682136 19141452 34 18409449198231930119 200 152 18131348609690297249 20511986 3 18338784671950759014 20645477 70 18341896238966903094 21033648 29 17917134104871863986 21133410 171 17117980556766395110 21236236 1 18412262874442231591 21267235 1 18410582785539473123 21279426 13 18265894653443233853 21421861 104 17968645031086383642 21792934 111 18267571438555915992 23402539 116 18412539946576011861 23559900 14 18341044207175085729 239999 70 18201444662600570246 300161 21 18409163311738308779 3004659 81 18334296431875570730 335352 9 18411135849359407325 34797466 226 17632302280670821724 34934 24 18410852165888635523 350125 39 18410855464476428788 3545911 37 18410856559655945132 4073 2 18186806910885537978 4214541 1 18410856564156510821 4325135 7 18407761439182907972 4340502 62 16515402963307254930 4463277 17 18410575084663286784 5104073 3 18411138030321585810 542803 24 17530967994408588725 59755656 215 18411420587698606772 59755656 520 16950279632939738987 67856867 119 18262521527752639076 9709674 26 18408610283165109794 > <PUBCHEM_SHAPE_MULTIPOLES> 493.61 16.21 2.53 0.62 0 0.98 0 -3.38 0 0 0 0 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1070.345 > <PUBCHEM_SHAPE_VOLUME> 276.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044162: 6-CHLORO-2-(6-CHLORO-4-METHYL-3-OXO-BENZOTHIOPHEN-2-YLIDENE)-4-METHYL-BENZOTHIOPHEN-3-ONE
