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Showing structure for CHEM043288: N-(4-bromo-3-fluorophenyl)carbamic acid phenylmethyl ester
67274244 -OEChem-10101915003D 30 31 0 0 0 0 0 0 0999 V2000 -6.8383 -0.2982 -0.0004 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1124 2.2465 -0.0002 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4300 -0.2298 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 -1.9924 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7672 0.2284 0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8038 -0.3764 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5227 -1.1401 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 0.1085 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4032 -0.0195 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4026 -0.0192 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 1.2531 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7683 -1.1542 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 0.6946 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6007 0.6950 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1727 -0.7839 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3624 1.1352 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1582 -1.2722 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2002 1.0519 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9552 -0.1274 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -1.7863 -0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4679 -1.7859 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9455 -0.2900 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 -0.2894 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4046 1.1787 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5236 2.2430 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -2.0838 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 0.9730 -2.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0668 0.9736 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6050 -2.2633 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1330 1.6082 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 16 1 0 0 0 0 3 7 1 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 22 1 0 0 0 0 10 14 2 0 0 0 0 10 23 1 0 0 0 0 11 16 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 67274244 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 58 6 18 34 50 61 7 10 60 59 57 20 47 3 35 2 46 25 27 51 22 53 49 16 44 4 28 33 56 11 23 40 48 17 14 32 62 5 52 9 42 24 45 15 54 12 41 39 36 13 63 26 21 43 8 31 19 37 38 55 30 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.78 16 0.19 17 -0.15 18 -0.15 19 0.11 2 -0.19 22 0.15 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.15 4 -0.57 5 -0.55 6 -0.14 7 0.42 8 0.12 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 hydrophobe 1 4 acceptor 1 5 donor 6 6 9 10 13 14 18 rings 6 8 11 12 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 0402860400000001 > <PUBCHEM_MMFF94_ENERGY> 45.8924 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 17313104168518493068 10670039 82 18339936909478548844 10688039 33 15213294227743607478 10912923 1 17603584149228230586 10968037 39 18410574003286277967 11128504 68 14333406770524245090 12236239 1 17749105599548523394 12390115 104 18058460824518280169 12596602 18 16732985344475438328 12730499 353 17703795821149238990 12916748 109 18272653437328951184 13073987 5 18335139744219334227 13533116 47 15864062144863461920 13914758 101 14851875934026001407 14251764 18 17748827440254754381 14341114 328 17675923209779515658 14528608 73 18344144800084791374 14933364 13 18060140937692292768 15788980 27 12757152389490795530 17844677 252 16917356926225420448 18222031 100 9871750208945002482 20281389 69 18408882923425429336 20645477 70 16415492532430701294 21150785 3 16702295776195111501 220451 1 12679464200955117245 22061861 79 16486980578944183676 221357 26 16487257664511784344 22289505 5 17561082502072464080 2297311 6 17917718998061295049 23035841 295 10087642606992790631 23198884 109 16128661851455094339 23272321 79 18335702766701850692 23559900 14 18341887554548227457 26918003 58 12973604434572827759 2767999 5 18187362138450499724 2916195 48 18272363200655977512 29717793 49 12823301208616081208 300161 21 18187359922025854671 3472631 163 18336834203660412332 34797466 226 17846223284255729300 3545911 37 18273216395545324246 4325135 7 18409449202052254359 4340502 62 16298104285191472050 465052 167 8502370053569769128 5104073 3 18263366889349197187 542803 24 18040435494884239918 5924683 9 14491052587056269809 59682541 35 18334586759254483579 67856867 119 17969789759681413405 960060 61 13470685967080086258 > <PUBCHEM_SHAPE_MULTIPOLES> 372.96 18.38 1.5 0.93 1.3 0.16 0 5.18 0 -1.38 0 1.59 0.08 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 780.325 > <PUBCHEM_SHAPE_VOLUME> 214.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043288: N-(4-bromo-3-fluorophenyl)carbamic acid phenylmethyl ester
