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Showing structure for CHEM044424: N,N'-(2-chloro-5-methyl-1,4-phenylene)bis[3-oxobutyramide]
6451685 -OEChem-10101915463D 39 39 0 0 0 0 0 0 0999 V2000 1.1209 2.9254 0.4353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 1.8304 0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5669 -1.8384 0.4678 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1060 0.0196 -1.9305 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -0.1176 -1.9299 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7628 -0.3683 0.4878 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 0.3727 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5144 -1.2851 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3771 -0.1890 0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3668 0.2065 0.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.0864 0.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 1.1059 0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 1.3048 0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0410 -2.6836 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 0.6140 0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1591 0.0285 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7409 -0.6228 0.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 -0.0526 0.4785 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7461 -0.1848 -0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7353 0.1114 -0.9062 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1678 -0.6792 -0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1624 0.5886 -0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4713 -1.9786 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4702 1.9968 0.4545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0867 -1.3313 0.5053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6427 -2.8528 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2357 -3.4264 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -2.8803 -0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 1.3402 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8057 0.7200 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 -0.9297 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7852 -0.7348 1.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1612 0.9210 0.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2354 -1.6509 -0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8245 0.0423 -0.4586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4830 -0.7899 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4787 0.6630 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8112 -0.1242 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2405 1.5745 -0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 15 2 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 20 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 17 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 18 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6451685 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 55 59 57 26 45 58 54 36 66 38 37 5 2 63 60 52 15 65 35 44 7 28 32 6 56 48 30 8 50 33 61 27 53 29 41 43 9 14 24 64 42 62 31 21 40 18 47 23 46 51 10 20 39 49 22 34 16 4 67 3 12 25 11 17 19 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.18 10 0.12 11 -0.15 12 -0.15 13 0.18 14 0.14 15 0.57 16 0.12 17 0.57 18 0.12 19 0.45 2 -0.57 20 0.45 21 0.06 22 0.06 23 0.15 24 0.15 25 0.37 29 0.37 3 -0.57 4 -0.57 5 -0.57 6 -0.55 7 -0.55 8 -0.14 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 16 anion 1 18 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 6 8 9 10 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 64 > <PUBCHEM_CONFORMER_ID> 006271E500000001 > <PUBCHEM_MMFF94_ENERGY> 55.4656 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.672 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18267887037026356402 11089746 13 13479134605743296623 11607047 74 16770395257755386785 12011746 2 18410293618276302872 12236239 1 17846774127387121281 12516196 113 17561362881363035416 13288520 33 16988842792056013609 13533116 47 13038911006448224268 13540713 4 18049724319144129065 13668630 136 17060622204576451567 13862211 1 18340762667615304810 14123256 10 18410293613991911247 14767858 380 18409448085265727332 14790565 3 18265342711523127896 14911166 2 18410293622581826378 15048467 5 15647051572895119339 15099037 51 18409450288578655858 15131766 46 16010174188047963990 15183329 4 18410012143299598698 17834072 8 18410292531649583470 18222031 100 18131348605258251600 18681886 176 18201708588066368945 200 152 18201146703544528585 21150785 3 18410293631161231054 21267235 1 18272652385774074547 21285901 2 18337391530900159006 21641784 216 18041854904309141548 21709351 56 18341886382259811573 23081809 10 18337953389631050770 23402539 116 18272928289392374809 23536379 177 16128657453070804387 23559900 14 18270395130423853376 23569943 247 17701552700900749222 23576562 1 18042969963891842389 2838139 119 16298104306729365463 300161 21 17603304873538552138 33382 64 15626227896438729359 34797466 226 16988558043908080984 3759504 43 17531251685673301387 465052 167 13039188117601018060 484989 97 18192150615333902411 59755656 215 18060135423508315959 > <PUBCHEM_SHAPE_MULTIPOLES> 421.18 16.49 2.01 1.19 0.51 0.35 0.61 -0.66 8.99 -0.11 -0.58 -0.02 -0.04 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 856.072 > <PUBCHEM_SHAPE_VOLUME> 244.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044424: N,N'-(2-chloro-5-methyl-1,4-phenylene)bis[3-oxobutyramide]
Structure
