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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM043894: Bensultap
87176 -OEChem-09292111083D 47 48 0 0 0 0 0 0 0999 V2000 -0.7501 1.9810 -0.6266 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 0.1816 1.4724 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.6849 2.0959 0.1584 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3506 -1.4711 0.6596 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5217 2.7934 -0.7983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5937 2.5506 1.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -2.2657 1.7510 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2177 -1.0062 -0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 3.6426 -0.7426 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7552 2.7348 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2512 2.6968 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 1.3765 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4031 4.9530 -0.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4126 3.7578 -1.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 0.4025 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0275 -2.3772 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9308 -0.3625 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6825 -2.1196 -1.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8230 -0.1321 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3571 -3.3300 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3255 -1.7001 1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -2.8350 -1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 -1.4698 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3117 -4.0454 0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 -2.2538 0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -3.7978 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2512 3.1508 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0998 2.0590 1.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1518 3.6700 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9957 0.9107 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 1.4953 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7256 5.6815 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7005 5.3493 0.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3121 4.9567 -0.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 2.8737 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0050 3.9609 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6035 4.5773 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 0.0477 2.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -1.3716 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 0.4595 -1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6171 -3.5321 1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1289 -2.3117 2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 -2.6409 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7167 -1.9019 -1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 -4.7931 0.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2744 -3.2959 0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8636 -4.3533 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 11 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 3 5 2 0 0 0 0 3 6 2 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 8 2 0 0 0 0 4 16 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 24 2 0 0 0 0 20 41 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 87176 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 60 9 51 71 105 22 144 53 81 113 150 94 6 146 17 18 115 36 99 42 37 19 25 151 39 84 96 155 29 34 161 160 98 4 133 109 69 152 23 65 147 5 149 64 136 8 45 41 83 101 1 141 82 63 128 137 52 27 143 30 46 15 145 68 28 124 62 112 154 48 31 88 54 131 14 47 100 13 75 20 108 117 11 142 127 58 134 91 135 2 24 78 74 76 59 102 119 67 77 16 66 125 7 55 33 120 26 35 110 80 21 89 157 97 86 49 126 116 3 57 43 130 90 40 44 156 123 12 159 104 87 103 73 92 114 50 122 61 118 93 107 70 106 129 10 121 32 79 38 138 158 153 139 56 132 111 72 85 95 148 140 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.35 10 0.27 11 0.23 12 0.23 13 0.27 14 0.27 15 -0.01 16 -0.01 17 -0.15 18 -0.15 19 -0.15 2 -0.35 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 1.43 38 0.15 39 0.15 4 1.43 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.65 8 -0.65 9 -0.81 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 9 cation 6 15 17 19 21 23 25 rings 6 16 18 20 22 24 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 000154880000003C > <PUBCHEM_MMFF94_ENERGY> 47.2815 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18194113256326203732 12553582 1 18050579442869696516 12633257 1 18190738626784593387 13122387 1 17043171563622214507 1361 2 17833548273678587307 140371 6 18122336879092851180 14081887 123 17906728111909817530 14251757 5 16686283270364263102 17138139 8 16980661540476552343 17627616 140 17976813508578779046 20764821 26 18050288063830529995 23559900 14 18338220631582618561 238 59 18337955696118328259 35225 105 17552632973591569623 4280585 95 18189602853328322568 6287921 2 18059308629203013023 > <PUBCHEM_SHAPE_MULTIPOLES> 522.01 7.72 6.99 1.54 3.32 0.05 0.02 -2.53 0.17 -4.11 -1.19 -0.01 0.69 -1.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 1026.443 > <PUBCHEM_SHAPE_VOLUME> 314 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043894: Bensultap
