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Showing structure for CHEM012236: 2-Propenoic acid, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester
170286 -OEChem-10091913113D 51 51 0 0 0 0 0 0 0999 V2000 -2.1577 -1.6339 -1.9722 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -1.0338 -2.1168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3755 2.6537 -2.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5791 -2.7245 0.0960 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1817 0.0150 0.1256 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6103 2.7048 0.0837 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1297 -3.8746 2.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9726 1.0436 2.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 2.8510 1.9882 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 -1.3610 -1.9995 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2933 0.5178 -1.9888 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 0.8289 -2.0288 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1739 -0.8871 -1.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3068 -0.5556 -2.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2206 1.4285 -2.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3448 -2.8081 -1.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6529 1.0513 -1.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2132 1.7192 -2.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4515 -3.3178 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1528 1.2624 -0.5557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6604 2.0376 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7991 -3.0943 1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6139 0.0541 1.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8744 3.0539 1.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0002 -2.3806 1.8718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5730 -1.3219 1.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6775 3.7275 1.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4337 -2.5673 3.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -1.5598 3.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6746 4.1709 3.1811 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 -3.0631 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 -3.3070 -2.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3205 0.3617 -2.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6766 2.0047 -2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9554 2.6481 -2.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0405 1.2568 -2.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -3.0649 0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5718 -4.4072 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 1.9540 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 1.6853 -0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 1.1152 -0.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5431 2.6865 -0.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5184 -1.7065 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2338 -2.1285 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1924 3.8530 1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3149 -2.0419 3.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9365 -3.2337 3.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 -2.5702 3.6099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2911 -0.7743 3.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2053 4.6644 3.5806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5283 4.0594 3.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 22 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 21 1 0 0 0 0 6 24 1 0 0 0 0 7 22 2 0 0 0 0 8 23 2 0 0 0 0 9 24 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 16 19 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 29 2 0 0 0 0 26 44 1 0 0 0 0 27 30 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 170286 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 19 13 3 50 18 14 38 58 34 37 40 33 56 31 12 10 44 52 59 7 2 29 48 4 47 32 5 22 45 30 41 53 26 17 28 6 39 49 36 55 57 46 23 9 25 15 20 42 51 35 43 27 11 8 24 16 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.57 10 -0.42 11 -0.42 12 -0.42 13 0.69 14 0.69 15 0.69 16 0.3 17 0.3 18 0.3 19 0.28 2 -0.57 20 0.28 21 0.28 22 0.71 23 0.71 24 0.71 25 -0.14 26 -0.14 27 -0.14 28 -0.3 29 -0.3 3 -0.57 30 -0.3 4 -0.43 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 6 -0.43 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 29 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 11 12 13 14 15 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> 0002992E00000001 > <PUBCHEM_MMFF94_ENERGY> 45.3568 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.751 > <PUBCHEM_SHAPE_FINGERPRINT> 12156800 1 16055181618046081867 12539773 59 14224682310225129959 13761468 95 15479815751891065594 14400156 162 17259583438498244144 15210252 30 12749583239718539667 17974551 9 18190723255334355269 20600515 1 17321828556339183573 21285901 2 11755751301016419008 35225 105 17761775465208499633 81228 2 17546164567901510053 > <PUBCHEM_SHAPE_MULTIPOLES> 549.62 5.87 5.68 4.28 5.07 0.96 -1.64 -0.96 -4.87 -5.1 -4.53 0.05 0.04 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1116.704 > <PUBCHEM_SHAPE_VOLUME> 314.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012236: 2-Propenoic acid, (2,4,6-trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triyl)tri-2,1-ethanediyl ester
