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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM059661: 4-(Phenylsulfonyl)-N-(4-piperidinophenyl)-2-thiophenesulfonamide
2814753 -OEChem-09182618503D 52 55 0 0 0 0 0 0 0999 V2000 -3.4646 2.3740 0.4148 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9937 -3.0611 0.3983 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4065 0.3424 -1.6857 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2916 2.3452 1.8532 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7506 2.6365 -0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5186 -4.1279 -0.4701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -3.1123 1.8387 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0156 1.4774 -0.0729 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2762 3.4274 -0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7664 0.6068 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6860 -0.2263 -0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1641 1.4229 1.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5249 0.6419 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 2.2924 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7034 1.9632 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0845 2.2294 -1.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9648 2.1970 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 2.9357 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2233 2.7111 -1.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3431 2.6786 0.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1212 0.7174 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -1.5358 -0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6588 -0.3810 0.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2211 -3.1475 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9136 -1.2824 -1.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -2.7226 1.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2977 -3.6349 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -2.7886 1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6837 -3.7011 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5129 -3.2779 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5534 -0.0488 0.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2336 1.2766 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 -0.7800 -1.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3142 -0.9648 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8033 0.7428 1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9359 2.0547 1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8582 1.2769 -1.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7408 -0.0260 -1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5711 2.7978 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3831 3.0747 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 2.0788 -2.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 1.9966 2.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 2.9090 -2.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8616 2.8717 1.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 3.7882 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4159 -0.3464 1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9220 -1.9664 -2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1539 -2.3307 2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3315 -3.9589 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6022 -2.4567 1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 -4.0805 -2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5916 -3.3346 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 21 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 21 1 0 0 0 0 3 25 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 26 28 1 0 0 0 0 26 48 1 0 0 0 0 27 29 2 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2814753 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 30 40 9 42 23 4 52 17 37 29 31 49 51 12 36 41 11 5 38 24 33 16 14 18 7 32 13 48 8 53 15 26 21 27 47 25 34 22 44 2 46 6 28 10 50 45 20 19 39 35 3 43 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 1.5 13 0.37 14 0.37 15 0.1 16 -0.15 17 -0.15 18 0.2 19 -0.15 2 1.37 20 -0.15 21 -0.02 22 -0.06 23 -0.15 24 -0.01 25 -0.11 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.08 30 -0.15 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.42 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 6 -0.65 7 -0.65 8 -0.84 9 -0.76 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 3 21 22 23 25 rings 6 15 16 17 18 19 20 rings 6 24 26 27 28 29 30 rings 6 8 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 002AF32100000001 > <PUBCHEM_MMFF94_ENERGY> 73.0451 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.78 > <PUBCHEM_SHAPE_FINGERPRINT> 10864689 126 17186719421511133630 1100329 8 17762616196846681798 11513181 2 18130219337934006462 12156800 1 14446114399946215094 12422481 6 18118386377269593858 12633257 1 17477505555752480239 12712778 12 18120916550914292704 13122387 1 16608569762906008262 14251757 5 17830470723325661028 14363568 33 17691987963529694803 14725015 67 18049152568924628339 15297060 5 18201719535827529410 15927050 60 18341609270900827885 16067690 210 15983972614797698480 16120349 306 18410284792345714152 17093844 170 18410009927782380244 19930381 70 17257372942645740328 20764821 26 18049172351448703934 20775530 9 17473547326761239543 21585483 110 17903073331312588221 21796203 349 17258813337718212858 238918 7 18272090522236792150 25265897 201 17558858129229134199 3027735 51 18411695469906052373 338550 245 18262243197261032092 463206 1 18337676308965202264 5265222 85 18336559291046258820 6287921 2 17910944747724031722 6433294 58 18123189000798828972 653340 110 18340761658989002224 > <PUBCHEM_SHAPE_MULTIPOLES> 595.5 8.81 6.44 1.51 7.99 4.33 -0.01 -4.47 -0.13 -2.14 -0.33 -0.43 0.04 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1242.268 > <PUBCHEM_SHAPE_VOLUME> 337.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059661: 4-(Phenylsulfonyl)-N-(4-piperidinophenyl)-2-thiophenesulfonamide
