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Showing structure for CHEM044462: 4-[[(2-aminophenyl)methyl]amino]cyclohexyl acetate
3022550 -OEChem-10101915483D 41 42 0 0 0 0 0 0 0999 V2000 -4.6019 -0.3572 -0.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5866 -0.3957 1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 0.2411 0.3647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 2.2211 -0.5820 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 0.3650 -0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8918 -0.9376 -0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4080 0.7192 1.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2872 -0.5079 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3436 -0.8668 -1.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8589 0.7849 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -0.0352 -0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2450 -0.1698 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5745 -0.0596 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 0.9386 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -1.4282 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6509 0.7549 -0.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3962 0.7864 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0207 -1.5802 0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8665 -0.4730 0.5993 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 1.1836 -0.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -1.7897 -0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -1.1490 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1252 1.6851 1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3226 -0.0284 1.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2871 -1.3367 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4424 -0.1275 -2.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6450 -1.8253 -1.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4924 1.0076 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9887 1.6318 -0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1847 1.1103 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7367 0.7126 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5930 -0.9913 -1.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0565 -2.2994 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1048 0.1856 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2309 1.6928 -0.7575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4254 0.9877 0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 1.6407 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 -2.5606 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8910 -0.5916 0.9394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 3.0097 -0.5168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6486 2.3923 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 30 1 0 0 0 0 4 14 1 0 0 0 0 4 40 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 19 2 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3022550 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 75 40 19 71 65 67 77 70 94 85 29 28 20 74 57 10 7 1 84 14 80 35 37 58 93 73 41 51 18 30 25 52 69 81 3 8 60 9 48 49 66 86 59 23 26 63 21 97 83 46 53 78 33 47 38 13 90 42 55 76 27 17 22 15 5 24 39 79 87 96 68 11 95 32 72 61 44 50 34 31 16 6 45 56 91 62 4 82 89 54 92 36 43 64 88 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.43 11 0.41 12 -0.14 13 0.66 14 0.1 15 -0.15 16 0.06 17 -0.15 18 -0.15 19 -0.15 2 -0.57 3 -0.9 30 0.36 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.4 41 0.4 5 0.27 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 cation 1 3 donor 1 4 cation 1 4 donor 6 12 14 15 17 18 19 rings 6 5 6 7 8 9 10 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> 002E1ED600000002 > <PUBCHEM_MMFF94_ENERGY> 47.8433 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.52 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 18411419519021857092 11287383 113 17967254229937818857 117890 112 16272212972442829371 12107183 9 17622168962376008306 12236239 1 18343017800355195030 12516196 113 14333406757496925067 12596602 18 18333734641278385907 12616971 3 18412258467161863878 13167372 99 18340207397274762297 13533116 47 18340767057636630442 1420 363 16515404066718229955 14251718 22 12031785868670558893 14251752 14 18410849924458980509 14251764 18 17989207066925404831 14386348 63 16588024606704801210 15348495 7 17895199956136522697 17834076 25 16056879130453980695 17844677 252 18113623378359817133 19141452 34 17603870039225976427 19489759 90 16660644042668512637 200 152 18335698334448478028 20281389 69 18272650151958823889 20645477 70 18113898226618740738 21150785 3 15769766962751067645 21267235 1 18411141295509748670 220451 1 18410859884097782510 23402539 116 17489298698929379101 23536379 177 18260265235655706873 23557571 272 16200166369453370744 23559900 14 17603870043494388088 26918003 58 18334015007715846290 300161 21 18060133258491136646 3004659 81 18273218586548182196 34797466 226 14851614254591033158 3545911 37 18060139834566010870 4072396 5 17632574929167752014 4073 2 17749676293612998394 4340502 62 18113622278763981707 5104073 3 18059571467973488738 5374978 207 17917709102435312362 542803 24 17418094321150139186 59755656 215 16298383535179860067 67856867 119 18200024187639801168 > <PUBCHEM_SHAPE_MULTIPOLES> 369.31 16.4 1.38 1.01 7.76 0.19 -0.06 0.23 -2.36 -1.6 0.12 0.6 -0.07 -0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 760.899 > <PUBCHEM_SHAPE_VOLUME> 210.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044462: 4-[[(2-aminophenyl)methyl]amino]cyclohexyl acetate