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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM012099: 2-Benzothiazolesulfenamide, N-(2-benzothiazolylthio)-N-(1,1-dimethylethyl)-
77344 -OEChem-10101915343D 42 45 0 0 0 0 0 0 0999 V2000 -0.5468 1.4175 1.5452 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 0.9320 -1.1151 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9352 -1.2553 1.1933 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -0.0636 -2.0182 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0506 2.0724 0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9122 0.9854 0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5625 -0.5348 0.3141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0927 2.9910 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3164 2.2485 0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3532 3.4439 -1.3467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 4.2025 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9037 0.4287 0.9748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 0.0494 -0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -1.2998 0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -0.9994 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 -0.0007 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8066 -1.1474 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2876 -2.4046 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7791 -1.5619 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0546 0.1968 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4032 -1.8852 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4973 -2.1816 -0.5365 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3468 -2.2872 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8777 -0.8986 -0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 -2.4479 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9573 1.8048 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9896 3.0018 1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1441 1.5672 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 3.8751 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7480 2.6842 -2.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1058 4.2436 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6964 3.9484 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 4.9620 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1658 4.6812 0.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9970 -3.4091 0.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3137 -1.4404 -2.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3615 1.1948 -0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -2.0163 2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1482 -3.0231 -0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 -2.7309 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8222 -0.7444 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1270 -3.0151 1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 12 1 0 0 0 0 2 5 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 6 12 2 0 0 0 0 6 16 1 0 0 0 0 7 13 2 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 35 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 77344 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 13 8 18 3 15 17 12 16 6 14 5 19 7 1 10 11 4 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.04 12 0.43 13 0.43 14 0.04 15 0.04 16 0.23 17 0.23 18 -0.15 19 -0.15 2 -0.04 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.08 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.08 40 0.15 41 0.15 42 0.15 5 -0.3 6 -0.57 7 -0.57 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 6 acceptor 1 7 acceptor 4 8 9 10 11 hydrophobe 5 3 6 12 14 16 rings 5 4 7 13 15 17 rings 6 14 16 18 20 22 24 rings 6 15 17 19 21 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 00012E2000000002 > <PUBCHEM_MMFF94_ENERGY> 76.3368 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.668 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 9799400148613311618 10622 236 17171788160590222282 11265709 11 18338804411652288657 11552529 35 17905326226706339434 11578080 2 18040988527933054468 11582403 64 14928745244049954860 11963148 33 17549813830453740775 12160290 23 17543098708819710816 12166972 35 18187367623023737383 12363563 72 18342468014450175090 12516196 113 18411979148459533186 12553582 1 18266762210777078114 12633257 1 18270414814833606525 12788726 201 18045506313630934328 13004483 165 18264759983265939650 133893 2 18124060019792385984 13533116 47 18266459991899553327 13540713 5 18128839554400429697 13631057 29 18263646161466736986 13899415 180 18339067229417737677 13955234 65 18053666055877807905 14068700 675 18272086080633641251 14178342 30 17630625439549400507 14341114 328 12391505386901073583 14347329 18 16009851850609863863 14787075 74 18262815046597849644 14910302 57 18041830814253529895 15183329 4 17385720258286475759 16126227 98 9726758718628992330 17349148 13 17703798041499377839 17492 89 18266457797029444347 1813 80 18273219668552964836 18222031 100 18343867697348105214 200 152 17822584789539218722 20369508 70 18409729599034468863 20567600 70 18410852200533236738 20600515 1 18058456412969883472 20626108 58 18343866614768277385 20775438 99 17905310081592945179 20832881 197 18334294241310244937 21033648 29 16773226289147172747 21049683 118 16481321620103369528 21250096 35 18335702710862221994 21304303 172 18129383696380734281 2132832 1 18060425716026596249 21424621 283 10665241358152953422 21756936 100 8790301323597986826 23419403 2 17914865726300527264 23559900 14 18339071692320975851 249057 3 18340482275999013661 25222932 49 17339283742086984999 255183 313 17764041163700840361 3004659 81 18040998414757657086 38570 142 13541596826557636210 392239 28 15051723179753613407 4280585 95 18335976493805460018 463206 1 18261112941714831707 5104073 3 18059021687323181347 56616090 89 18059855034672709697 59755656 215 18194682789868858716 613672 6 18272375235049326791 7471813 234 18335427833414038700 7970288 3 18341332189022488326 960060 61 17749112196571038366 9709674 26 18191869135782110243 > <PUBCHEM_SHAPE_MULTIPOLES> 514.94 11.64 4.05 1.53 8.56 3.93 0.18 -12.65 2.22 -2.9 -0.74 -0.86 0.15 -0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1079.046 > <PUBCHEM_SHAPE_VOLUME> 294.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012099: 2-Benzothiazolesulfenamide, N-(2-benzothiazolylthio)-N-(1,1-dimethylethyl)-
