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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM017837: GR 103691
4302960 -OEChem-10091912553D 71 74 0 0 0 0 0 0 0999 V2000 3.4467 3.0622 1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0901 -3.4153 -2.3092 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2443 2.0987 1.0285 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2254 -1.9067 0.9294 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 0.7798 0.1734 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0874 -4.0914 -0.0902 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1946 -0.8637 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5411 -1.3298 1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 0.2549 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8996 -0.2256 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 -2.9957 1.8558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5821 -3.6659 1.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1147 2.0598 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5386 -4.2582 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2209 -4.9707 -0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4193 3.1974 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1126 2.2473 -1.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 4.4678 -0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4033 3.5176 -1.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7020 4.6279 -1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 -3.3747 -1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8516 3.1580 2.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5563 -2.4888 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 -1.3770 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4186 -2.8073 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 -0.8459 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8321 -0.5463 -1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -1.9764 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8528 0.0166 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7702 1.3794 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0290 -0.5151 0.3437 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0399 1.6788 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8637 2.2106 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1226 0.3159 0.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1795 2.5454 0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0955 4.0365 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2039 -1.2486 0.7427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1338 -0.4421 2.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 -0.9222 2.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3143 -2.1057 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 -0.1335 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 1.0209 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 0.2297 0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0547 -0.6645 -0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8955 -2.6392 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7058 -3.7579 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4448 -4.4876 2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7386 -2.9925 1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6852 -3.4669 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -4.9723 -0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2571 -5.4127 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0595 -5.7823 0.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6718 1.4059 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1671 5.3372 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1733 3.6425 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 -3.9608 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9276 5.6169 -1.7103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2715 4.1476 2.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9692 3.0142 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5836 2.3811 2.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0577 -1.1309 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3100 -3.6918 0.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9686 0.3062 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -2.2370 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 1.8430 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1506 -1.5745 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7549 3.2660 -0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0305 -0.1225 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9198 4.1930 -0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3126 4.5036 0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0484 4.5095 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 22 1 0 0 0 0 2 21 2 0 0 0 0 3 35 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 6 56 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 10 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 14 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 51 1 0 0 0 0 15 52 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 19 20 2 0 0 0 0 19 55 1 0 0 0 0 20 57 1 0 0 0 0 21 23 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 24 61 1 0 0 0 0 25 28 2 0 0 0 0 25 62 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 65 1 0 0 0 0 31 34 2 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 36 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4302960 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 19 57 72 17 21 15 30 2 14 58 53 76 8 41 70 32 46 37 43 40 73 35 26 54 64 68 63 4 24 16 61 6 3 29 39 25 75 45 44 74 23 50 67 42 11 71 52 27 56 7 65 69 28 22 34 33 48 55 12 66 20 59 49 18 60 10 47 62 36 5 31 38 51 13 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.36 10 0.37 11 0.27 13 0.1 15 0.3 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.54 22 0.28 23 0.09 24 -0.15 25 -0.15 27 -0.15 28 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.09 33 -0.15 34 -0.15 35 0.42 36 0.06 4 -0.81 5 -0.84 53 0.15 54 0.15 55 0.15 56 0.37 57 0.15 6 -0.73 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 7 0.27 8 0.27 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 6 13 16 17 18 19 20 rings 6 23 24 25 26 27 28 rings 6 29 30 31 32 33 34 rings 6 4 5 7 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0041A87000000001 > <PUBCHEM_MMFF94_ENERGY> 120.9522 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.75 > <PUBCHEM_SHAPE_FINGERPRINT> 10917259 69 18337112397788991516 11374522 174 18261405489037895980 11479125 193 18263927798839445824 11505856 67 18126276691269543719 11578821 258 18125437511491453177 11828042 163 18410863170971721124 11828042 53 17686348964336452252 1200032 147 17822854303507036872 12925494 130 18410569600581062699 12975358 362 17985844640267351377 13944108 23 18339645547286201098 14026016 13 18340211885768593209 14251764 75 18337109063759739310 15145343 54 18188492492344119031 15150950 15 18410300233338686625 15160629 57 18129659691701796713 15320295 198 17973438802846154565 155225 6 18409732876099770981 17899979 129 18334299768817116864 18339144 43 17699597769938662433 19302320 297 18335697188072551386 20691028 202 18339358677245127684 20737093 172 12127301835339961255 21057603 285 17100544283267327648 21133410 58 17109025725973742572 21133410 62 18265628743238080922 21796203 349 17170641473642722722 22019808 48 18271534087242506153 22122407 14 18408608049998368331 23569914 152 18057632927249837164 3146121 3 18412543241861017143 3178227 256 18186792570828318202 3411729 13 18340206289384456567 397830 11 18335430015896352419 4408954 64 16886368058749780098 44280116 191 18410298021172624184 46848820 73 16625711643131352233 5109719 28 18342469127653943403 5265222 85 18268996569219639169 5364581 5 18335704915240676675 57591035 28 18053121536436442286 57724786 102 18409722946220331094 5951187 136 18341902887697792054 59520647 147 18263371445814703852 6058803 2 18194656354762623774 636783 205 18120088378135972117 9896288 288 17975421522579358675 > <PUBCHEM_SHAPE_MULTIPOLES> 708.31 24.07 7.87 1.65 37.68 0.84 0.02 -34.05 3.8 -8.56 -0.59 -1.98 0.04 -4.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 1509.43 > <PUBCHEM_SHAPE_VOLUME> 394.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017837: GR 103691
