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Showing structure for CHEM027274: 2-Undecyl-4(1H)-quinolinone
10063343 -OEChem-09042105043D 51 52 0 0 0 0 0 0 0999 V2000 5.0715 -2.5279 0.9881 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2975 0.6308 -0.8071 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6999 -0.1904 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3232 -0.0753 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8183 0.1553 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2048 -0.3889 -1.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 0.0079 -0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1966 -0.3184 -0.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3158 0.3215 0.6468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3115 -0.6566 -1.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6934 0.1412 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 -0.5887 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8509 0.4198 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2024 -1.6705 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5648 0.8275 -0.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2222 0.2673 0.3265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 -0.2389 0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 -1.5606 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1959 2.0742 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4887 -0.0648 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4604 2.2508 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1043 1.1845 0.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 0.4827 -1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8416 -1.2111 -1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2626 -0.7661 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1852 0.9380 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6885 1.1832 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7525 -0.5039 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3617 -1.3929 -1.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2620 0.3125 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3160 -1.0155 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2707 0.6804 -1.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2423 -1.0067 0.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 0.6905 -0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2111 1.3512 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2306 -0.3390 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1384 -1.6626 -1.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2642 0.0194 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7853 -0.8836 -0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7779 0.8093 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7822 -0.2603 1.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7573 1.4386 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 1.4070 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7005 -2.6302 -0.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3667 -0.7511 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3409 0.9612 -0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0089 0.4774 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 2.9160 -0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0051 -0.8832 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9445 3.2220 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0880 1.3283 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 12 1 0 0 0 0 2 15 1 0 0 0 0 2 43 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 13 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10063343 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 95 18 57 8 20 60 11 80 39 74 15 12 73 56 32 86 27 78 49 5 62 64 16 66 40 36 61 23 99 79 63 97 52 26 38 10 81 76 54 85 53 58 37 91 84 45 33 21 31 83 14 90 98 29 71 75 77 87 72 67 3 101 68 4 48 82 50 92 28 13 34 7 89 51 47 65 96 70 35 19 88 44 102 46 17 42 24 9 25 55 22 41 69 100 30 93 2 94 43 59 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 10 0.14 12 -0.04 14 -0.14 15 0.1 17 0.09 18 0.47 19 -0.15 2 -0.6 20 -0.15 21 -0.15 22 -0.15 43 0.4 44 0.15 48 0.15 49 0.15 50 0.15 51 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 16 hydrophobe 1 2 cation 1 2 donor 6 15 17 19 20 21 22 rings 6 2 12 14 15 17 18 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> 12 > <PUBCHEM_CONFORMER_ID> 00998DEF00000001 > <PUBCHEM_MMFF94_ENERGY> 32.2106 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.47 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18202565082028857543 10162869 55 18339354267141663071 11607047 74 13407092409759646694 11638347 137 17749105573762856667 125118 31 18201441333637282497 12592606 108 11530485541304642297 13533116 47 18187363186760448306 14216079 64 12540690423092351217 14251764 18 18060135453852362765 14428016 248 16702310053636919233 15061470 23 18272091566937328801 15475509 35 16371831978211931306 155225 1 17489305317432225976 15690457 1 13839982231556731889 16120349 18 18412260662423375829 1754908 1 18041007250332943673 1754911 235 12247679354142067353 1818759 1 12468357947506886649 20157964 124 18411136927042757430 20771845 140 14779534712964469576 20812841 46 18407759226910604136 21095086 128 7853572401658415377 21095123 145 16056597695588035263 21150785 3 13614524060892989853 21362267 313 18129104412717818979 21792934 111 17676205771842180973 221357 26 11312062054303936778 22224240 67 18334295371066517663 23523766 6 15049514162683658124 246663 6 12035447238465389693 28498 318 7925916972241245409 4340502 62 18040712585132247978 5104073 3 18041831797484834252 5758199 1 16845576401366598863 59682541 35 18260271863375716291 6438161 24 7853577889972751932 67123 10 18272370885270166215 > <PUBCHEM_SHAPE_MULTIPOLES> 441.9 33.67 1.68 1.04 96.04 0.02 0.04 10.83 -11.34 -5.02 -0.24 -0.42 -0.14 -0.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 891.508 > <PUBCHEM_SHAPE_VOLUME> 258.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027274: 2-Undecyl-4(1H)-quinolinone
