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Showing structure for CHEM060342: N-{6-[(4-Methylphenyl)thio]-3-pyridyl}-N'-[4-(trifluoromethoxy)phenyl]urea
2800852 -OEChem-09192607263D 45 47 0 0 0 0 0 0 0999 V2000 5.9484 1.6844 -0.6527 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9857 -1.9298 1.1151 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.5442 -2.3708 -0.3519 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.6490 -0.5113 0.7912 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0595 -0.7413 -0.8373 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 0.2242 -0.9703 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 1.4047 0.4372 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1598 1.8570 0.4975 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4017 0.9245 -0.9711 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3705 0.8568 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3149 -0.0114 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8883 -2.6662 0.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5307 1.8447 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4516 -0.1354 -0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4995 1.3243 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1041 -0.4785 1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8124 -0.8718 -1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3909 -1.8058 1.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0991 -2.1991 -0.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2027 1.7637 -0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8440 -0.2155 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3897 2.6927 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -0.6754 -1.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7452 0.7843 0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8553 1.0707 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 2.6576 0.6772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 0.9871 -0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 -4.0854 0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8045 -1.3789 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -0.5453 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4338 2.1037 1.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 2.1287 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7225 0.1749 1.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9822 -0.5261 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2218 -2.1581 2.3846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4844 -2.8604 -1.6774 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 2.5200 1.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0090 3.3845 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7696 -1.4542 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6311 1.1568 0.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4278 3.3172 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5146 0.2859 -1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3120 -4.7107 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -4.1834 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0181 -4.4696 0.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 20 1 0 0 0 0 2 29 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 21 1 0 0 0 0 5 29 1 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 32 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 8 37 1 0 0 0 0 9 20 2 0 0 0 0 9 27 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 12 28 1 0 0 0 0 13 22 1 0 0 0 0 13 27 2 0 0 0 0 14 23 1 0 0 0 0 14 30 1 0 0 0 0 15 24 2 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 26 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2800852 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 32 37 36 39 20 6 49 15 16 50 51 34 54 25 46 22 11 24 8 52 12 31 4 56 43 47 3 30 19 44 33 9 40 14 55 7 10 41 38 13 45 26 48 2 5 53 42 28 17 21 35 29 23 27 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.2 10 0.12 11 0.1 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.41 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 0.69 26 -0.15 27 0.16 28 0.14 29 1.3 3 -0.34 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 5 -0.36 6 -0.57 7 -0.55 8 -0.55 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 10 14 15 21 23 24 rings 6 11 12 16 17 18 19 rings 6 9 13 20 22 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 3 > <PUBCHEM_CONFORMER_ID> 002ABCD400000001 > <PUBCHEM_MMFF94_ENERGY> 90.977 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.645 > <PUBCHEM_SHAPE_FINGERPRINT> 10049733 168 17703515377012796102 10066227 49 18334856104210094395 10673678 19 8574421059328318280 11146346 77 18040437719758078610 11211813 74 8718835292564838499 11386260 185 16805609217340957220 117089 54 17983018848239975286 11719270 70 17704073975936401508 11973863 73 18341902862133216257 125118 31 10087645900926868390 12539765 74 11025790977323225097 12592606 108 18411420588083760814 13533116 47 18410011027684677448 1361 4 18409448128748351330 13617811 41 15936126366109799956 13668630 136 17748825250386013585 13782708 43 18335699425476101812 13944108 23 9222933891370200170 14251757 52 9871749087636362718 14347332 77 18336826386577814300 14919807 6 17750500798922707437 15064981 194 12613045981135389781 15131766 46 9222645784467462954 15152005 1 17976536119019170778 15183329 4 18273218612070410492 15352257 5 18040437710824023619 15461852 350 13406796653836808953 15475509 35 18272078389164878840 155225 6 10302940195506325898 16993089 31 18187361043666862839 16994733 274 10159693581905906191 17134984 74 17967812744034237362 17324776 126 17029639956452743898 1754908 1 14908180876317484335 18393751 57 11527947854813141925 19301679 30 18059018272608071556 1979834 28 16558753382839469892 19841028 212 18335980858215263794 20028762 73 18271525274687143302 20165401 70 18410852145105239846 2026 5 18260827046995227234 20982279 24 18041860453818214827 21130935 74 18342455907507301200 21344244 181 18040997354016579066 21521239 73 17967532363846847928 21585483 132 18042396938241303850 21792934 111 14476969969271493609 21792965 106 11599736098609591914 23522609 53 18124909861099024560 23569943 247 18263363590239528323 23576562 1 14418712436184775039 24771293 8 11311761878785892712 25025965 108 18059846317019123791 33532 11 18409729568911506551 3383291 50 18343021099239075935 3472631 163 8141500442251048128 34797466 226 16877941685254761164 3711267 37 10809614888564495839 3918712 181 10665243561703551294 406291 66 18339641140629052858 4073 2 18123748914437550128 439807 62 18410576193007513741 4403749 210 10735870691351106421 444735 82 9943808893662004642 445580 126 8646767773600794628 45377200 153 16878238570963949075 504579 68 13840264810197372311 5104073 3 17059208318680875793 5718773 13 18410291389457470568 57676310 82 17844793976298425576 59682541 52 15430031021010846352 6438161 24 18334851710954059168 9831232 110 18260823757671925998 > <PUBCHEM_SHAPE_MULTIPOLES> 552.15 29.11 3.42 1.16 30.79 1.84 -0.01 26.8 1.38 -6.54 0.95 -0.72 0.2 -1.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1177.348 > <PUBCHEM_SHAPE_VOLUME> 310.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060342: N-{6-[(4-Methylphenyl)thio]-3-pyridyl}-N'-[4-(trifluoromethoxy)phenyl]urea
