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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM016785: Metrizamide
443944 -OEChem-09042101293D 54 55 0 1 0 0 0 0 0999 V2000 0.3295 2.9131 0.8095 I 0 0 0 0 0 0 0 0 0 0 0 0 0.7437 -3.1663 1.2353 I 0 0 0 0 0 0 0 0 0 0 0 0 5.6683 0.1360 -0.2204 I 0 0 0 0 0 0 0 0 0 0 0 0 -4.8652 0.9679 0.5988 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0507 -2.5655 -0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5865 -1.8352 -1.6803 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1187 1.7591 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4279 1.6620 -0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8649 -0.1217 2.4596 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9464 4.1567 -1.4278 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5432 -3.0329 -1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4063 -0.2919 0.2112 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 2.4413 0.1101 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7678 -2.3803 0.4478 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8394 -0.3495 0.3869 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4973 -1.2179 -0.6885 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0222 -1.1844 -0.5445 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.5403 0.2551 -0.4433 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4514 1.0548 0.4051 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.0321 0.3056 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -0.1812 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9126 -0.1074 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4865 1.1284 0.6874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6503 -1.2760 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8405 1.1977 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0043 -1.2068 0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5994 0.0301 0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9559 3.2207 1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 3.0326 -1.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9809 -3.1908 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 2.2131 -2.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8666 -4.3662 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0340 -0.8171 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1983 -0.9211 -1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3217 -1.7537 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3871 0.7882 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 1.6345 1.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0359 -0.2806 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2526 -0.1694 0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6270 -0.1811 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3058 -2.8635 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2270 -2.7384 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9976 1.1307 -1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8914 2.0814 0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1127 -2.7194 1.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0275 3.3828 1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 2.6851 2.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4612 4.1960 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9828 1.8610 -2.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 1.3632 -2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9936 2.8348 -3.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7895 -4.0201 0.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1227 -4.9048 -1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3393 -5.0436 0.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 27 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 16 1 0 0 0 0 5 41 1 0 0 0 0 6 17 1 0 0 0 0 6 42 1 0 0 0 0 7 19 1 0 0 0 0 7 43 1 0 0 0 0 8 20 1 0 0 0 0 8 44 1 0 0 0 0 9 21 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 15 1 0 0 0 0 12 21 1 0 0 0 0 12 38 1 0 0 0 0 13 25 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 26 1 0 0 0 0 14 30 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443944 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 90 98 8 81 64 61 79 32 93 46 63 47 67 45 86 38 94 28 52 83 6 41 88 14 21 76 50 91 17 84 24 31 70 72 33 39 77 25 2 66 43 16 9 69 11 97 58 5 34 101 85 55 44 20 54 26 89 40 65 7 59 36 87 57 56 53 23 13 49 4 95 35 99 73 30 92 71 15 10 74 37 12 68 22 100 18 29 80 19 42 78 96 51 3 48 60 82 62 27 75 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 38 1 -0.08 10 -0.57 11 -0.57 12 -0.73 13 -0.48 14 -0.55 15 0.3 16 0.28 17 0.28 18 0.28 19 0.56 2 -0.08 20 0.28 21 0.54 22 0.09 23 0.08 24 0.08 25 0.12 26 0.12 27 0.08 28 0.3 29 0.57 3 -0.08 30 0.57 31 0.06 32 0.06 38 0.37 4 -0.56 41 0.4 42 0.4 43 0.4 44 0.4 45 0.37 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 12 donor 1 14 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 6 22 23 24 25 26 27 rings 6 4 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0006C62800000001 > <PUBCHEM_MMFF94_ENERGY> 141.4642 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.483 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18051693249014199922 10554248 39 18342443826091150685 10595046 47 18272365417091191217 10675989 125 18336269028508184640 10721379 63 18412835685487174430 10930396 42 18116130210118455298 11578080 2 16734129984031520110 11796584 16 16845574257634384735 12107183 9 17912933777359761257 12788726 201 17632021871220606001 13540713 4 17751100160949403106 14068700 675 18199187274749661138 15183329 4 18202281395043645697 15439362 3 18335424608015041996 15840311 113 18259987047120801573 17909252 39 18343019982641901320 20775438 99 18267853042318919758 21033648 144 17605829455130706820 21033648 29 14058374974490767708 221357 26 18336262340990513857 22149856 69 18266472077985166907 23522609 53 17987540216025132665 23559900 14 18343010078521195595 25223398 141 17096675212253314954 3004659 81 18272649021849811490 3103668 31 17686339772150623372 376196 1 17898852619869413320 4280585 95 18195805159803278842 4353968 344 17762354522751752222 44317340 157 18409173229487805921 46194498 28 18260266334787643804 474 4 17822286950367988273 5081480 168 17968380048082028110 513532 50 18201727284128015540 59682541 52 18412536618266468917 59755656 215 18411138048208290410 6287921 2 18187646937684476988 70251023 43 18339083657683391274 > <PUBCHEM_SHAPE_MULTIPOLES> 632.45 14.75 4.94 1.57 24.48 0.9 -0.24 0.04 -4.85 -8.33 -1.06 -0.75 -0.27 -0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1254.53 > <PUBCHEM_SHAPE_VOLUME> 385.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016785: Metrizamide
