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Showing structure for CHEM060344: N-[4-(Isopropylsulfonyl)-5-(methylthio)-3-thienyl]-N'-[4-(trifluoromethoxy)phenyl]urea
2822825 -OEChem-09192607283D 45 46 0 0 0 0 0 0 0999 V2000 -4.0460 1.3567 0.6838 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 -2.7835 -0.2241 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.5946 -0.8743 0.1704 S 0 0 0 0 0 0 0 0 0 0 0 0 6.4622 0.6123 -1.6402 F 0 0 0 0 0 0 0 0 0 0 0 0 8.2872 -0.3251 -0.8875 F 0 0 0 0 0 0 0 0 0 0 0 0 7.5863 1.5326 0.0253 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9007 1.3682 1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7155 1.9270 0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1881 -2.0358 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 -0.4092 0.4059 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 -0.2995 0.3484 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9201 0.1321 0.4657 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9364 1.9955 -0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8365 -0.3401 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1529 1.7532 -1.9920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2348 3.4743 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -0.9329 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 -1.2067 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -2.2748 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0486 -0.8591 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 -0.0059 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0695 -1.3362 -1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1205 1.1018 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8848 -1.2459 0.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5086 0.9657 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2728 -1.3819 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0849 -0.2761 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1836 0.3679 -0.5257 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9008 1.4979 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6846 2.1776 -2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 2.2169 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 0.6877 -2.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8100 3.8729 -1.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3134 4.0602 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 3.6390 0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8962 -3.0173 -0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 0.6898 0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5757 1.0675 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4397 -0.8256 -2.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9970 -2.4171 -1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1076 -1.0382 -1.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6818 2.0731 0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -2.1482 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1291 1.8337 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7175 -2.3512 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 18 1 0 0 0 0 2 19 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 28 1 0 0 0 0 9 20 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 19 36 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 25 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2822825 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 27 11 26 36 19 31 9 15 3 29 24 23 14 32 20 16 38 28 13 37 6 35 34 8 18 4 22 30 5 33 12 21 25 2 17 7 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 1.26 10 -0.36 11 -0.49 12 -0.55 13 0.11 14 -0.06 17 0.06 18 0.1 19 -0.11 2 -0.08 20 0.69 21 0.12 22 0.23 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 1.3 3 -0.29 36 0.15 37 0.37 38 0.37 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.34 6 -0.34 7 -0.65 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 10 acceptor 1 11 donor 1 12 donor 1 22 hydrophobe 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 13 15 16 hydrophobe 5 2 14 17 18 19 rings 6 21 23 24 25 26 27 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <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> 002B12A900000001 > <PUBCHEM_MMFF94_ENERGY> 71.6994 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.811 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186807946225571601 10076449 9 18410289251534551919 100830 39 18410573976588143801 10411042 1 18049723220867864539 10554248 39 18264477417795161358 10638233 991 17677059044178063260 10669705 176 18409448064123466574 10670039 82 18409445882179840129 11007060 377 18260552259265967011 11315181 36 17312824892375198787 11524674 6 16056603196328480879 12082328 90 17131838650659865480 12107183 9 17903346014111260851 12236239 1 18113335297971091242 12403259 415 18272642472008458496 13668630 136 16415483778454025318 14118638 360 18335416850935028819 14251764 18 18408885139829098730 14933364 13 18342460361298358882 15183329 4 18413389839200101722 15461852 350 18271804644638788095 1577012 14 18335700503232876616 17844677 252 18411421755945658920 20281389 69 18333447647342624000 21236236 1 18341890784569115315 21267235 1 18341617066045177427 21709351 56 18343016726961400772 21792961 116 18131637764380009914 23081809 10 18040430002122475538 23522609 53 18188795884971833740 23559900 14 18131064948533223952 335352 9 18341608244751914023 3545911 37 18342738528659862107 4015057 19 14045445800191124642 4073 2 18187369874082856306 4214541 1 18413387644292406915 445580 37 18408044013222554646 504579 68 18410852195979702998 59755656 215 18343302573988589070 6327066 14 18117270360193762525 6328613 192 18334017198840471516 > <PUBCHEM_SHAPE_MULTIPOLES> 532.51 22.33 2.77 1.17 34.87 0.92 -0.29 3.32 -5.61 -5.59 -0.39 -0.89 0.47 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 1084.491 > <PUBCHEM_SHAPE_VOLUME> 312.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060344: N-[4-(Isopropylsulfonyl)-5-(methylthio)-3-thienyl]-N'-[4-(trifluoromethoxy)phenyl]urea
