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Showing structure for CHEM043033: 1H-Benzimidazole, 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]thio]-
11522109 -OEChem-10101914523D 31 33 0 0 0 0 0 0 0999 V2000 -5.7913 1.8635 -0.2534 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.2048 -0.3529 -1.0846 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4510 -0.1790 -1.4668 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8624 -0.0635 0.6735 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 -1.6905 0.3322 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6246 -0.0376 -0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2305 0.0324 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5859 -0.4294 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0990 -0.3023 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -0.1891 -0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3601 0.7005 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9563 0.0328 -1.1821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2099 0.1816 1.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7292 0.5227 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7420 2.0595 0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9177 0.1813 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 0.2545 1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2649 -0.7604 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3957 -1.8241 0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8350 0.5962 1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7540 -1.1486 1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3582 -0.2613 -2.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 -0.0243 -2.2277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9370 0.2395 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 2.0855 -0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3745 2.8275 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5189 2.3755 1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9685 0.2407 -0.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 0.3700 1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3275 -0.9393 -0.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7632 -2.8448 0.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 10 2 0 0 0 0 5 8 2 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 2 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11522109 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 17 12 9 11 25 2 19 4 27 5 18 16 3 28 21 24 14 26 29 6 20 31 15 8 22 30 10 13 7 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.18 10 0.24 11 -0.14 12 -0.15 13 -0.15 14 0.18 15 0.14 16 -0.15 17 -0.15 18 -0.15 19 0.16 2 -0.29 22 0.27 23 0.15 24 0.15 28 0.15 29 0.15 3 0.03 30 0.15 31 0.15 4 -0.57 5 -0.62 6 -0.15 7 0.23 8 0.17 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 3 donor 1 5 acceptor 3 3 4 10 cation 5 3 4 6 7 10 rings 6 5 8 11 14 18 19 rings 6 6 7 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00AFD03D00000001 > <PUBCHEM_MMFF94_ENERGY> 39.8606 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.553 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17917136300301681176 10912923 1 17603587456089245758 11089746 13 17676490575096584244 11287383 113 17489306421038061746 11315181 36 17894914065838395023 12107183 9 17465930571813659376 12236239 1 17603587430319357568 12403259 415 17775569736279939568 12516196 113 16443063923972310724 12596602 18 18186518839018168208 12616971 3 16950288407578691999 13403585 85 18411415133259231537 13533116 47 18270398265818836562 13760787 5 16008750225346506894 1420 363 17632301189337398838 14251764 18 17167866366048606445 14386348 63 17847064389017612883 14573314 32 18343588417036281958 15961568 22 18338233898900665156 16079462 125 17988915665435325993 16988056 13 15017935896191975005 17834072 33 17894914061490641260 17844677 252 18272657869798790160 18927931 339 18411141376903377695 19433438 28 18060420222573117256 19489759 90 18410573989852704355 200 152 16298380270978152479 20511986 3 17604134999942319725 20645477 56 17489300914884538302 21033648 144 14979656828561880848 21033648 29 17346304982195630656 21033650 10 18044399148614380580 21424621 283 17914625965069471321 21641784 216 14057286329779708526 220451 1 17022906752647246082 221357 26 16271924878879551944 2297311 6 18342749524161034093 23081809 10 17458346359627415110 23402539 116 18335136501455540351 23557571 272 18201167576336819101 23559900 14 18270132205453098783 300161 21 17748824124608547502 345986 75 16516505739037011008 34797466 226 18200609097560293900 351380 180 18343300370580247137 3545911 37 18341335517837432815 5104073 3 18271535178338220859 542803 24 17675926499307628838 573450 72 18113334223981334195 59755656 215 18342462495813235382 67856867 119 18041847344944946284 > <PUBCHEM_SHAPE_MULTIPOLES> 381.79 15.74 1.44 1.17 3.52 0.21 -0.03 2.25 1.03 -3.18 0.06 1.67 -0.01 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 812.793 > <PUBCHEM_SHAPE_VOLUME> 216 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043033: 1H-Benzimidazole, 2-[[(4-chloro-3-methyl-2-pyridinyl)methyl]thio]-
