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Showing structure for CHEM044921: 6-tert-butyl-7-(6-diethylamino-2-methyl-3-pyridylimino)-3-(3-methylphenyl)pyrazolo[3,2-c][1,2,4]triazole
15333710 -OEChem-10101916033D 63 66 0 0 0 0 0 0 0999 V2000 -1.8525 -0.0787 0.1302 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 -1.2851 0.2185 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -2.0190 0.2709 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 1.0750 0.0448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0892 1.9444 -0.0180 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4341 1.3475 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 0.0078 -1.1073 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5816 -3.6319 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -2.1350 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -4.0152 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8923 -4.0630 1.6878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8941 -4.2723 -0.8164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1091 -1.4530 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5057 -0.1147 0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2003 1.2228 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 1.7023 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1557 -1.1618 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 -0.8093 -0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 0.4862 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 -0.6566 1.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5664 0.9087 -0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 2.9639 0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 0.1875 1.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0071 1.8775 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 1.6902 -1.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8808 1.3744 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -1.3284 -2.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1817 3.4296 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1883 2.6349 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2030 3.0706 1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 0.5757 -1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9574 0.5251 -1.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5807 -3.6959 -0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5802 -3.5577 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1867 -5.1008 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2651 -3.4905 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0809 -5.1236 1.8914 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1938 -3.9383 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 -4.1358 -0.8138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2731 -3.8521 -1.7555 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0763 -5.3531 -0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 -0.9123 2.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 -0.0639 -0.9863 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0983 3.5985 0.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1924 0.5498 2.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1401 1.1216 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0290 2.2266 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2535 1.8950 -2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6052 2.6162 -1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8011 -1.0254 -3.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1363 -2.4224 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1679 -0.9331 -2.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4214 4.4109 0.8720 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2079 3.0104 -0.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1806 3.8561 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1659 2.8253 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6629 3.4946 2.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7298 0.3818 -1.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3958 -0.3612 -1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4146 0.8513 -2.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9831 0.6491 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7911 -0.5326 -0.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9402 0.7907 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 9 2 0 0 0 0 3 13 2 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 19 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 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 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 15 16 1 0 0 0 0 16 21 1 0 0 0 0 16 22 2 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 20 42 1 0 0 0 0 21 26 2 0 0 0 0 21 43 1 0 0 0 0 22 28 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 30 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 31 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 29 1 0 0 0 0 26 32 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15333710 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 8 10 13 16 25 23 24 2 18 19 12 6 11 15 5 9 22 3 21 7 4 14 20 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 0.51 13 0.53 14 0.1 15 0.13 16 0.05 17 0.18 18 0.17 19 0.41 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.37 25 0.37 26 -0.14 27 0.14 28 -0.15 29 -0.15 3 -0.63 32 0.14 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 53 0.15 54 0.15 6 -0.84 7 -0.62 8 0.06 9 0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 acceptor 3 1 4 14 cation 3 1 5 15 cation 3 6 7 19 cation 4 8 10 11 12 hydrophobe 5 1 2 9 13 14 rings 5 1 4 5 14 15 rings 6 16 21 22 26 28 29 rings 6 7 17 18 19 20 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 00E9F94E00000001 > <PUBCHEM_MMFF94_ENERGY> 113.0502 > <PUBCHEM_FEATURE_SELFOVERLAP> 53.57 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17760934339399872131 10675989 125 18054227622493349529 11007060 377 18343864437900639465 11135609 187 18262789680537181037 12107183 9 18189602866524630034 12390115 104 18341622498846315705 12788726 201 18190175878948498883 13383668 362 18262785290595672610 13911987 19 18261948562457547781 14190465 44 18337659902242840512 14790565 3 18339077065293966745 14840074 17 17749113270418546116 14849402 71 17976538312760359659 15131766 46 15792876596732460724 15968369 153 17913202350107138189 16087824 20 18338796832444214183 18365409 1 18410292554137731831 20505436 4 17822016398052352386 20511986 3 17676756652066834424 21033648 144 17895476930272421909 21049683 118 18264187197715955594 21521721 280 18342177735655729905 21781055 127 17986956237531736282 21796203 349 16826466622962026267 22149856 69 18046652031530244153 23557571 272 18268163118067812918 23559900 14 18270679754361034954 23569917 315 18336262328512710051 23929065 36 18195797698774627378 249057 3 18336265631737478202 27425 322 18200028431141148477 2838139 119 18272642446687326476 3472631 163 18334581252363000964 34797466 226 17775003432611720757 4058900 60 18194130624535801785 4258327 124 17895489123046642148 6036956 94 16961556460296871364 6898599 12 18264496250857073372 7808743 9 18408044026566671616 > <PUBCHEM_SHAPE_MULTIPOLES> 623.68 15.92 5.08 1.47 4.42 4.56 0.26 -18.4 3.55 -5.29 -1.59 2.17 0.19 1.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 1351.348 > <PUBCHEM_SHAPE_VOLUME> 342.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044921: 6-tert-butyl-7-(6-diethylamino-2-methyl-3-pyridylimino)-3-(3-methylphenyl)pyrazolo[3,2-c][1,2,4]triazole
