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Showing structure for CHEM060910: 3-[5-(2-Phenyleth-1-ynyl)-2-thienyl]-2-(2-thienylcarbonyl)acrylonitrile
5716011 -OEChem-09192616153D 35 37 0 0 0 0 0 0 0999 V2000 -0.7523 1.1847 0.0283 S 0 0 0 0 0 0 0 0 0 0 0 0 6.9525 1.0492 0.7975 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2876 2.2674 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -2.2637 0.8169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6502 0.2635 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9188 0.8753 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3450 -1.0361 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6108 0.4019 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 0.2342 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7657 -0.1556 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3060 1.0650 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0589 -1.2785 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8605 -0.6784 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8143 0.0250 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2436 -1.0157 -0.7028 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9529 -0.1575 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5662 0.5864 -1.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4522 -0.4753 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1922 -0.0910 -0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9559 0.6476 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8420 -0.4141 1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5937 0.1474 0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3906 -0.0375 -0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0860 -1.1442 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 1.9410 -0.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0561 -1.7919 -0.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5135 -2.2303 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 -1.2157 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6965 -1.8422 -1.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0111 -0.1805 0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0836 0.9805 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8801 -0.9158 1.9692 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5414 1.0847 -1.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3389 -0.8035 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6758 0.1950 0.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 16 1 0 0 0 0 3 11 2 0 0 0 0 4 24 3 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 2 0 0 0 0 6 25 1 0 0 0 0 7 12 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 13 2 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 31 1 0 0 0 0 18 21 2 0 0 0 0 18 32 1 0 0 0 0 19 23 3 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5716011 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 83 47 81 19 30 76 73 56 79 69 17 8 58 40 66 11 57 80 37 44 21 62 29 7 64 34 48 6 61 13 51 70 54 43 27 82 42 33 10 46 53 25 68 20 36 4 63 12 71 85 49 39 15 26 45 2 72 75 84 16 50 55 74 22 38 28 23 65 9 60 41 77 52 32 5 18 67 1 59 78 31 35 14 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.08 10 0.06 11 0.64 12 -0.15 13 -0.15 14 0.07 15 -0.15 16 -0.11 17 -0.15 18 -0.15 19 -0.02 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.07 24 0.49 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 4 -0.56 5 -0.01 6 -0.11 7 -0.15 8 -0.05 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 3 acceptor 1 4 acceptor 5 1 5 7 10 12 rings 5 2 8 13 15 16 rings 6 14 17 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0057382B00000003 > <PUBCHEM_MMFF94_ENERGY> 48.7816 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.373 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18114179769760903641 10050765 1 17912652306524919493 10299344 5 17132114636816071559 10319688 140 18198906903511928782 11135609 127 16486680490223037640 11135926 11 18201997716902063999 11315181 36 16845573137344187479 12089408 11 16773797000443724517 13533116 47 18261387798046374531 13885169 127 17385721375209723949 14123256 10 18413670201669415093 14150022 121 17168136798617531669 14170010 4 18411981369421641020 14251764 18 17203612587956941160 14251764 46 18411419509614329412 14933364 13 18260829298158768629 15131766 46 17098919444798374580 15183329 4 18272929410737333635 15301273 46 18040151812051726733 15419008 47 18113892763067562661 15461852 350 17132108066439236143 15840311 113 18336828688047152684 15849732 13 18334013899804019495 16120349 18 17561075939188427432 18335252 114 18130781274338260080 20771845 171 15864359000709539666 21095086 128 15791728599044812450 21150785 3 13686300188427999717 21267235 1 18410859841675506700 21315759 40 16702024170916038287 21792934 111 18201994435025141488 21792961 116 18261103028708103644 22224240 67 18273494585146561599 22956985 138 16591093215384432650 249057 3 18272370901627115846 2835820 82 17559405652298780190 28498 318 18341895173529806868 335352 9 18343865537364469588 33684 2 17704071789713651069 3545911 37 18260828202504147758 4073 2 17968381259215793667 4325135 7 17489869328469136621 4340502 62 17675921010334436122 5758199 1 17561084705116373503 59755656 215 18260546697721245878 59755656 520 17989199365738008983 8209 1 18413951684887913845 > <PUBCHEM_SHAPE_MULTIPOLES> 490.76 27.98 1.43 0.98 22.73 0.04 0.08 -1.54 2.15 -2.08 0.15 0.88 0.1 1.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.037 > <PUBCHEM_SHAPE_VOLUME> 271.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060910: 3-[5-(2-Phenyleth-1-ynyl)-2-thienyl]-2-(2-thienylcarbonyl)acrylonitrile
