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Showing structure for CHEM060337: 8-Chloro-4-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(trifluoromethyl)quinoline
2823513 -OEChem-09192607193D 39 42 0 1 0 0 0 0 0999 V2000 4.5835 2.6747 0.2813 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8341 -3.4949 0.0376 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4051 -2.3108 -0.8878 F 0 0 0 0 0 0 0 0 0 0 0 0 4.1833 -2.3169 1.2812 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -0.4533 -0.2920 N 0 0 1 0 0 0 0 0 0 0 0 0 3.1318 0.0878 0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5866 -0.9780 -1.5426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8827 -0.5785 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8710 -0.2231 -1.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 -0.3869 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 -0.2351 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 -0.2466 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9302 1.0476 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2674 -0.3760 1.6665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2004 -0.0438 -0.9381 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 -1.3542 -0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3294 1.1671 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5625 -1.1375 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6307 -0.1993 1.4313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0964 -0.0304 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1226 2.1959 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8738 2.4465 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 3.4633 -0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4878 -2.3059 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0712 3.5884 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7781 -2.0534 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8788 -0.8512 -2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5824 0.1705 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7381 -1.5739 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 -0.6810 -2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6399 0.8213 -2.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9171 -0.5023 2.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5767 0.0936 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 -2.3595 -0.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3282 -0.1899 2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1572 0.1131 -0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 2.1311 -0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0668 4.3482 -0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5089 4.5821 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 3 24 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 25 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2823513 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 8 7 5 2 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.18 10 -0.14 11 -0.14 12 0.1 14 -0.15 15 -0.15 16 -0.15 17 0.31 18 0.17 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 1.16 25 -0.15 3 -0.34 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 5 -0.84 6 -0.62 7 0.37 8 0.51 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 5 cation 1 6 acceptor 6 10 11 14 15 19 20 rings 6 13 17 21 22 23 25 rings 6 5 7 8 9 10 11 rings 6 6 12 13 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 1 > <PUBCHEM_CONFORMER_ID> 002B155900000001 > <PUBCHEM_MMFF94_ENERGY> 83.169 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.502 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17461167818519054524 10411042 1 18194682566968285642 11370993 144 18260835908424563241 11640471 11 17702111467913881837 12107183 9 18126295142938800177 12236239 1 17775287200820801253 12403259 415 17822006498236747607 12422481 6 17629769967989646355 12553582 1 18340202982354415262 12616971 3 18131635578431280911 12644460 14 18410291449491976352 13009979 54 17775011167314694131 13134695 92 18410009927323587445 13140716 1 17978508968578646264 13533116 47 18411984685051789817 13583140 156 18266184022949655275 13690498 29 17480878424342364990 13782708 43 17749107777714660523 13785724 45 17911814478633549071 14739800 52 16916492778747554024 14790565 3 17976825607745109052 15042514 8 17618503182124510922 15081414 286 18410013264429202492 15420108 30 18057307604424655154 15842332 3 17845361318879497551 17349148 13 17775570823502887887 17818456 19 17560248994448110329 17844677 252 18411141308157046333 17980427 23 16988544827871808485 1813 80 18129390301992722614 18222031 100 18271806761799500478 18681886 176 16056321768385490968 18785283 64 18261113036066195156 20157964 124 18411417358690301893 20511986 3 17560510815459568025 20645477 70 18335975432690120239 20739085 24 18342186543873972308 20832881 197 18115306661879090619 21033648 29 17603580838446787861 21033650 10 15266520507639437875 21041028 32 18339078177131190636 21065201 7 16515683347467812451 21279426 13 18188763938994419957 2132832 1 18130230354635656577 21344244 78 18201146689863204841 21421861 104 18410569587674970888 21478907 32 18050003290366285282 21641784 216 17970933076134004180 22122407 14 18270134431121988001 22182313 1 17968641774862837277 22849341 161 18201447930231840574 23175994 123 18335422310075500951 23559900 14 17458348537698125711 25147074 1 17917138516062051503 3091708 16 9358432206043072400 3421961 26 18409730642832685378 345986 75 18129942265160987384 4144715 1 18334306353540175377 474 4 18196933485875650025 5104073 3 18335991943325232635 513202 73 17767132999061940350 5309563 4 18122344571200118587 621550 5 17822016354643405909 633830 44 17984427609532438092 6823239 73 16588032324570998519 8272917 22 18412265077085013524 8863177 126 18041011669348649035 9841814 1 18334852788843391426 9981440 41 17620741117520287801 > <PUBCHEM_SHAPE_MULTIPOLES> 484.57 11.4 3.57 1.24 11.83 0.63 0.09 -0.94 -2.1 -7.67 -0.13 1.63 -0.31 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.637 > <PUBCHEM_SHAPE_VOLUME> 262.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060337: 8-Chloro-4-(3,4-dihydroisoquinolin-2(1H)-yl)-2-(trifluoromethyl)quinoline
