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Showing structure for CHEM018480: AF-DX 116
107867 -OEChem-10091913283D 62 65 0 1 0 0 0 0 0999 V2000 -0.4151 1.9731 -1.2383 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0899 -1.8089 2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 1.2841 0.0698 N 0 0 2 0 0 0 0 0 0 0 0 0 5.0527 -0.4655 -0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6583 0.1440 -0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -0.2313 1.4326 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0182 1.7447 -1.5714 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0792 0.8091 0.4303 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9796 2.0009 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 2.8356 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1131 2.0420 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9567 3.2531 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7612 0.0430 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8278 0.1890 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 -1.1983 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9109 -1.3307 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4709 0.8437 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9349 -0.3038 -2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2584 -1.8674 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -1.2783 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 0.8086 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4251 -1.9652 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9843 0.5958 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0581 -2.0338 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -1.3033 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4319 -3.3725 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1450 1.3713 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0751 -3.4290 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -4.0999 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1621 2.4490 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 2.3008 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9331 0.1706 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9681 1.6659 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1426 2.6442 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3579 2.2513 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 3.7217 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 2.4384 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9919 1.3931 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9846 3.9683 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4949 3.7682 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 0.7340 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1504 -0.8014 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1947 -0.3408 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6819 -0.5136 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7090 -1.5283 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1411 -2.0889 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 -2.1643 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 -0.7751 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0127 -0.1123 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 0.6538 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6232 -0.7949 -3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0158 -1.0776 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6254 -2.6748 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1635 -2.2936 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5358 -1.5395 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6474 -0.0240 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 -3.9197 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9830 1.2535 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5579 -3.9862 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -5.1853 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1713 3.1646 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1466 2.8944 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 25 2 0 0 0 0 3 8 1 0 0 0 0 3 11 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 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 6 56 1 0 0 0 0 7 21 1 0 0 0 0 7 30 2 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 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 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 55 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 31 2 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 31 1 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 107867 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 45 39 32 56 40 53 15 9 48 4 43 31 42 16 63 46 29 14 54 47 3 50 5 44 67 17 6 59 61 60 38 12 11 22 26 13 55 66 20 10 33 24 49 64 19 28 27 37 35 36 51 52 2 34 21 7 62 30 57 18 23 25 8 41 58 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 11 0.27 13 0.27 14 0.33 15 0.27 16 0.27 17 0.57 2 -0.57 20 0.12 21 0.43 22 0.09 23 0.12 24 -0.15 25 0.54 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 0.16 31 -0.15 4 -0.81 5 -0.29 55 0.15 56 0.37 57 0.15 58 0.15 59 0.15 6 -0.55 60 0.15 61 0.15 62 0.15 7 -0.62 8 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 6 donor 1 7 acceptor 6 20 22 24 26 28 29 rings 6 3 8 9 10 11 12 rings 6 7 21 23 27 30 31 rings 7 5 6 20 21 22 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001A55B00000001 > <PUBCHEM_MMFF94_ENERGY> 123.9581 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.779 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17749394711357115643 10928967 22 18337114591884523714 11370993 144 18201164359269145121 11405975 8 18340760533517679568 11524674 6 18342171120831308559 11552529 35 17414157133151557771 11796584 16 18409453575130821422 11991303 11 17822000992020648543 12596602 18 13758060880114357406 12633257 1 17988375856960926226 12643181 29 18411420571405493662 12788726 201 18056479440045468616 13004483 165 17619054471547906087 13135754 10 17603875558685953867 13583140 156 17486204814526545896 13726171 33 18195554647424783436 13782708 43 18340771528613039939 14068700 686 17622432166509360152 17349148 13 15913331324695941837 19301679 30 17976253865819364675 19319366 153 17823410497044658266 21033648 29 18339345414766718361 21315763 191 17312824870874261610 23559900 14 18201998854862739864 23569943 247 16842770309605274262 3298306 158 18338794494583592095 3383291 50 18271517611610762811 3729539 64 18196937656273141982 4015057 19 17774426282858043761 44062 13 18408604777354607346 460360 51 18270675510500141460 508706 21 18410860983625637735 513202 73 18114753736654008675 5265222 85 18188510059071517710 613672 6 17988925540429925818 6371380 46 18341323388523287016 6913067 236 7853562496525243364 7399639 24 17335886267830429016 77296 10 13326580592609012612 9981440 41 15906237400559957953 > <PUBCHEM_SHAPE_MULTIPOLES> 601.32 13.02 4.34 2.06 13.48 1.99 -0.16 -0.8 1.34 -1.99 -0.6 0.62 -0.01 2.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1283.533 > <PUBCHEM_SHAPE_VOLUME> 331.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018480: AF-DX 116
