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Showing structure for CHEM012639: Decanedioic acid, bis(2,2,6,6-tetramethyl-4-piperidinyl) ester
164282 -OEChem-10091910243D 86 87 0 0 0 0 0 0 0999 V2000 -2.6672 -1.9517 -0.4424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6721 0.3055 1.4840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1388 -1.2994 -2.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5886 -0.7413 0.7410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3003 1.5704 1.2230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 3.1940 -1.4174 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3580 0.8051 2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 1.5210 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0214 1.8656 -1.9082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1889 3.6808 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1062 -0.6082 1.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9038 0.0937 -0.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 0.8102 -0.7859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 2.5900 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 -0.6034 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 1.2765 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0315 0.6661 3.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 1.5595 2.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5338 1.9883 -0.7956 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1076 2.5044 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 1.8992 -2.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9410 1.4642 -2.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5878 4.2959 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 4.8150 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8043 -2.1589 -1.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 -0.6543 1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8262 -3.6251 -1.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3466 -1.6198 2.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5042 -4.1173 -2.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1247 -3.0542 2.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6699 -3.9345 -1.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9423 -3.1715 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5233 -4.7438 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7279 -4.6220 0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2973 -1.1059 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9902 -1.2426 1.6508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8128 -0.5189 -0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6766 0.1086 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4617 -0.1341 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0095 0.5601 -0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 2.9334 1.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1787 2.3954 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8275 -0.0776 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8574 1.4423 0.2152 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2464 1.2721 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6124 3.2138 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2279 1.6462 3.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9869 0.1311 3.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3928 0.1062 4.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2131 2.5894 2.5947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4280 1.0716 3.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4146 1.6005 1.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7735 3.0070 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5313 1.9881 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3527 1.3333 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 3.5044 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0874 2.1882 -0.5336 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1685 2.6040 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5402 0.9561 -3.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2206 2.0412 -1.9894 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3860 2.7015 -3.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 2.1757 -3.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1493 0.4743 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0564 1.4186 -2.4805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3592 3.5515 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9002 4.8287 0.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5966 5.0213 -1.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5928 5.2466 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2254 4.4569 0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2079 5.6272 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -3.7587 -2.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0954 -4.2244 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4659 -1.2795 3.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -1.5789 3.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -3.5670 -3.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -5.1748 -2.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 -3.6966 3.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 -3.4172 1.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7933 -2.8700 -1.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -4.2523 -1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1437 -2.5394 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0333 -2.7902 1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3812 -5.8021 -0.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3690 -4.4251 0.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5619 -5.2559 1.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6268 -4.9965 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 25 1 0 0 0 0 2 16 1 0 0 0 0 2 26 1 0 0 0 0 3 25 2 0 0 0 0 4 26 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 45 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 46 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 65 1 0 0 0 0 23 66 1 0 0 0 0 23 67 1 0 0 0 0 24 68 1 0 0 0 0 24 69 1 0 0 0 0 24 70 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 28 30 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 29 31 1 0 0 0 0 29 75 1 0 0 0 0 29 76 1 0 0 0 0 30 32 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 33 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 32 34 1 0 0 0 0 32 81 1 0 0 0 0 32 82 1 0 0 0 0 33 34 1 0 0 0 0 33 83 1 0 0 0 0 33 84 1 0 0 0 0 34 85 1 0 0 0 0 34 86 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 164282 > <PUBCHEM_CONFORMER_RMSD> 1.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 9 32 6 7 11 24 16 21 27 33 3 28 19 5 34 12 17 10 23 8 18 14 26 30 22 4 25 29 31 15 20 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.43 10 0.27 15 0.28 16 0.28 2 -0.43 25 0.66 26 0.66 27 0.06 28 0.06 3 -0.57 4 -0.57 45 0.36 46 0.36 5 -0.9 6 -0.9 7 0.27 8 0.27 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 3 10 23 24 hydrophobe 3 7 17 18 hydrophobe 3 8 19 20 hydrophobe 3 9 21 22 hydrophobe 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <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> 000281BA00000001 > <PUBCHEM_MMFF94_ENERGY> 44.9479 > <PUBCHEM_FEATURE_SELFOVERLAP> 60.896 > <PUBCHEM_SHAPE_FINGERPRINT> 10032420 55 16468081395317009837 12788726 201 17697598058439055431 13165054 342 17838038661743572649 13583140 156 18188778365430871089 14295345 954 17835782116244902181 150020 26 18187089408032835777 15781502 589 18264219015082564905 161222 10 17989209273931830274 17974551 9 17749390317563561901 19311894 1 18056496155847435140 19315092 285 17256760970326278470 21860390 5 18189336775271629106 3044373 193 18189908513756233929 3493558 16 18124283113917030367 35225 105 17981351167212664051 50150288 127 15954202611726227639 > <PUBCHEM_SHAPE_MULTIPOLES> 666.26 8.79 7.42 3.19 6.87 3.62 0.41 -4.92 3.44 -5.9 -2.35 0.09 0.81 -3.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1321.945 > <PUBCHEM_SHAPE_VOLUME> 395.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM012639: Decanedioic acid, bis(2,2,6,6-tetramethyl-4-piperidinyl) ester
