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Showing structure for CHEM061872: N1-[3-(Trifluoromethyl)phenyl]-3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide
612623 -OEChem-09222603103D 38 39 0 0 0 0 0 0 0999 V2000 6.9099 1.9069 0.1337 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1455 1.4105 -1.8467 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 2.8135 -0.5797 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 1.0196 0.3630 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2994 1.0157 2.1117 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0462 2.5427 0.5843 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7100 -1.8662 -1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -2.5639 1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1484 -0.9532 0.0720 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -0.2837 -0.0338 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 -1.3530 -0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7026 -0.6024 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8450 0.1009 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6301 -1.0077 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0059 0.5406 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6122 -1.6233 1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0525 -0.3716 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5424 -0.1077 1.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 -1.1292 1.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9497 0.4360 0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 0.3488 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7847 1.6754 -0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4756 -1.2639 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7515 -0.5447 -0.9362 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8350 -1.3511 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2893 1.2111 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9666 -1.2077 -1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7557 -2.4298 -0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8332 0.4766 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6408 -0.7730 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4045 0.5601 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4331 0.3928 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 0.2359 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3005 -1.6199 2.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 1.1328 1.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8306 -1.9199 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8060 -0.6270 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1808 -2.0465 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 26 1 0 0 0 0 7 14 2 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 23 25 1 0 0 0 0 23 36 1 0 0 0 0 24 25 2 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 612623 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 59 74 92 80 62 6 65 34 88 21 94 103 87 31 95 33 24 54 115 51 99 102 14 28 68 83 4 56 86 27 38 12 11 66 5 32 42 36 97 82 100 79 43 53 26 93 61 7 85 30 89 39 47 91 15 8 3 105 108 76 57 22 81 37 9 19 2 40 67 71 23 10 106 48 96 41 46 72 98 55 111 84 107 60 90 25 63 64 29 69 50 75 77 73 16 101 20 70 44 110 109 17 112 13 35 18 104 45 49 78 113 58 52 114 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.34 10 -0.55 11 0.3 12 0.06 13 -0.04 14 0.57 15 -0.14 16 0.62 17 0.12 18 -0.15 19 -0.14 2 -0.34 20 -0.15 21 -0.14 22 1.16 23 -0.15 24 -0.15 25 -0.15 26 1.16 3 -0.34 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.34 5 -0.34 6 -0.34 7 -0.57 8 -0.57 9 -0.47 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 10 donor 1 7 acceptor 1 8 acceptor 6 17 20 21 23 24 25 rings 6 9 13 15 16 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 0009590F00000001 > <PUBCHEM_MMFF94_ENERGY> 53.5151 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18412832378737059051 10554248 39 18057308510272501815 10638233 991 18339920510660195285 10670039 82 17060069120521780920 10906281 52 18341621420767611879 10912923 1 18410562994641974791 11545043 162 14418131812335169711 12236239 1 18412821391235107518 12342043 65 15937800814929604282 12390115 104 17132121230282350447 125118 31 18336547106260651045 12596602 18 18260268542738587235 12616971 3 18335412439734531751 13167372 99 18411134710633839336 13533116 47 17676482796874115618 13782708 43 13407086898756753889 13955234 65 17749941173258434522 14211702 104 11241965949907031681 14251764 18 18412260654001837143 146900 427 18187643622291263090 15183329 4 18202281416244682313 15188451 53 12251902620330926511 15238133 3 18130496497027350570 15348495 7 16153716452612666933 15475509 35 14491011798659188792 1577012 14 18341891904769648174 1979834 28 16877662353593253510 20281389 69 18130503038278061123 20567600 247 9799696991220085252 21033648 29 16056296398055878331 21298829 104 18339644563734214844 21315764 119 17418104234667914750 21623969 137 16805322167391122475 21792964 463 17969523544903581148 22122407 14 18337963371140945160 221357 26 13542467566356491490 2215653 11 14261632841521873670 2303208 19 15647051512950564147 23081809 10 18341040874312079943 23522609 53 18340780298656917385 23559900 14 14979670044023490090 23569914 152 13395009682380325409 312425 54 16950288390704901689 328310 630 18408884053513602981 34797466 226 15769485551317950211 3663271 9 18187364337737733507 394071 54 17894349990756588292 397830 11 16371016246966370201 4073 2 18411702110137164263 4340502 62 17095522894360492338 445580 37 17275110526872038769 5104073 3 17749382719871807074 531348 171 10447657881440892451 5911458 16 18341337763778898156 7062679 6 18059857247066208833 86090 222 16082500925520990770 > <PUBCHEM_SHAPE_MULTIPOLES> 469.72 21.69 2.24 1.56 8.17 0.75 -0.28 12.83 -2.66 -1.49 -0.02 -0.34 -0.33 -4.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1004.749 > <PUBCHEM_SHAPE_VOLUME> 260.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061872: N1-[3-(Trifluoromethyl)phenyl]-3-[2-oxo-5-(trifluoromethyl)-1,2-dihydropyridin-1-yl]propanamide
