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Showing structure for T3D1687: 1,1'-Azobis(cyclohexanecarbonitrile)
74978 -OEChem-10171908073D 38 39 0 0 0 0 0 0 0999 V2000 -0.1899 -0.6933 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 -0.0403 0.3850 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9286 -1.7800 -1.9043 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9516 -3.0241 0.9430 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5838 -0.2504 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9569 -0.4828 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 1.2271 -0.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0409 -0.4674 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8218 0.3325 1.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4212 -0.3125 -1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0391 1.8410 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4087 0.1553 1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 1.7957 0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 1.1552 -1.5985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 1.6297 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 1.9238 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -1.1057 -1.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9540 -1.9037 0.6414 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4413 1.3508 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9242 1.8282 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3303 -0.0233 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0748 -1.5384 1.4516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8256 -0.1102 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4045 0.2939 2.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7580 -0.8195 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4021 -0.7943 -1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7947 1.4001 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0148 2.9140 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 0.0514 2.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1872 -0.3898 0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 2.3055 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9956 2.3040 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 1.6258 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9819 1.2167 -2.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7766 2.1981 1.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4586 2.0254 1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4843 2.9810 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4812 1.5445 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 17 3 0 0 0 0 4 18 3 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 17 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 12 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 13 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 14 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 15 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74978 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 50 38 23 35 25 56 48 13 18 46 12 3 43 22 10 32 31 2 47 41 33 11 54 30 28 5 17 16 37 21 26 20 49 27 44 51 45 15 29 40 6 53 34 9 42 39 7 55 52 8 4 19 24 36 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.25 17 0.36 18 0.36 2 -0.25 3 -0.56 4 -0.56 5 0.45 6 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 4 acceptor 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000124E200000001 > <PUBCHEM_MMFF94_ENERGY> 21.5577 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18131068268316414513 11715629 250 18272938257874500476 121448 382 18122614226689847262 12173636 292 18260558843899256523 128993 33 18342187664760281192 12932764 1 18342178847255518115 13224815 77 18261392277675827037 13583140 156 18334861567809006153 13693222 15 14851888105177568089 13693222 7 18272368667832957384 14178342 30 18114187483295223443 14289901 80 18114478794190095185 15775835 57 18342462555678747128 15852999 172 17387107940343926770 16945 1 18188211008413196615 18186145 218 17489319598024171124 18981168 100 17676487207372654373 20559304 39 18189622639962859056 20671657 1 18341333275680017928 21486144 27 17458632181227138671 21501502 16 18342444933422546455 21524375 3 18055624269170459096 21864079 5 18334864969070365140 22854114 111 18336552637777205552 23557571 272 17489300949070365592 23559900 14 17604727555500814923 23598291 2 18342453712346327310 312423 11 18413949490276040479 3248919 1 17821441361380204739 474 4 18261111932381224692 5161694 15 15554462763925207060 6049 1 16805606897852680039 633830 44 18336561507232747372 6442390 28 18046654418524264450 7097593 13 18193832635394247307 7364860 26 18263085431510026954 74978 22 17846496985098806951 7615 1 18341878684913272743 88987 49 17489579048239828295 9882013 296 16443921590081192913 > <PUBCHEM_SHAPE_MULTIPOLES> 350.51 6.83 2.42 1.63 1.12 0.78 -0.26 -2.56 0.5 -0.88 0.12 0.45 0.22 -1.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 717.995 > <PUBCHEM_SHAPE_VOLUME> 196.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1687: 1,1'-Azobis(cyclohexanecarbonitrile)