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Showing structure for CHEM026777: 1-(5-Methyl-3-pyridinyl)-1-decanone
71347088 -OEChem-09042104113D 43 43 0 0 0 0 0 0 0999 V2000 -1.9520 -1.9260 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6773 1.9794 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0500 -0.5075 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2808 0.3991 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7562 0.3091 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5743 -0.4161 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5251 -0.6022 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.4916 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7858 0.1866 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0969 -0.3219 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 -0.6995 0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3222 0.5781 -0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3656 -0.0516 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 -0.8120 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4926 1.3283 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7674 -0.1785 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7867 1.2070 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0304 -0.9638 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 -1.1921 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0849 -1.1235 -0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2563 1.0001 0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2579 1.0977 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 0.9779 -0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 0.9405 0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6079 -1.1021 0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.0307 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 -1.2285 -0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5624 -1.2866 0.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8041 1.0937 0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7602 1.1895 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 0.8449 -0.8408 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8066 0.7944 0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0950 -0.9377 -0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1597 -1.0044 0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3716 1.1869 0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2344 -0.0242 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3060 1.2502 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4844 -1.8982 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 1.9980 0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7214 1.7594 -0.0288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3087 -1.2454 0.9898 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8528 -0.3884 -0.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9199 -1.8739 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 15 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71347088 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 88 23 43 83 4 6 49 2 29 42 86 56 27 8 13 68 5 45 58 52 40 17 22 59 65 44 87 41 32 26 91 20 85 70 82 37 16 38 10 53 47 31 72 61 69 15 90 24 57 14 46 92 7 21 62 18 36 75 25 34 60 77 55 54 28 19 74 3 64 79 71 33 66 12 73 84 39 81 78 89 63 11 9 48 76 80 30 50 51 67 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 11 0.42 13 0.09 14 -0.15 15 0.16 16 -0.14 17 0.16 18 0.14 2 -0.62 38 0.15 39 0.15 40 0.15 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 6 2 13 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0440AB9000000001 > <PUBCHEM_MMFF94_ENERGY> 22.365 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 17417539000003473342 10299344 5 18113335306729791698 10411042 1 18050286170847620459 10730089 173 18411699872347757601 10968037 39 18272932721671815667 11315181 36 17821732753916378441 11719270 70 17989487386788587190 12091667 2 18412263943419401475 13533116 47 13973692676880059214 13885169 127 18412545393011261292 13964095 4 18341895186715336842 14251764 18 18186236226054361546 14251764 46 18408040718961682295 14729087 3 18411979148686315008 14933364 13 18412544310658559648 15419008 47 17418368082951793048 15716309 27 7925911474598769120 17093844 174 18187083966108311555 17834076 25 18335420171128922926 18006028 8 16486975094619119360 18335252 98 18342181072465835027 20281389 69 18334292068025501560 20621476 8 18260829268463106862 21150785 3 12751237009192563506 21267235 1 18409732893843902257 21315763 28 18409729577923590220 22224240 67 16298386877497671074 23402539 116 18342451548283884957 23521765 1 18342176674613970050 23559900 14 18131625711947124400 33684 2 18334293171288576322 3545911 37 18272651251032439266 4073 2 17968662735163039242 54446538 1 18260831509502709629 5758199 1 17676205780495074538 59567204 34 18271246015344163625 59755656 520 17458623440974427922 67123 10 18410293632042114356 8209 1 18411418419225444638 > <PUBCHEM_SHAPE_MULTIPOLES> 359.58 26.07 1.33 0.61 46.72 0.19 0 2.78 -0.46 -2.11 0 0.04 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 705.419 > <PUBCHEM_SHAPE_VOLUME> 215.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026777: 1-(5-Methyl-3-pyridinyl)-1-decanone
