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Showing structure for CHEM060576: N-(3,4-Dichlorophenyl)-N'-[3-(2-thienyl)-1H-pyrazol-5-yl]thiourea
2823128 -OEChem-09192611153D 32 34 0 0 0 0 0 0 0999 V2000 -6.2845 0.9985 1.3349 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.9374 -1.8504 -0.0527 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3378 -1.8943 0.2556 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.8989 3.0411 -0.6127 S 0 0 0 0 0 0 0 0 0 0 0 0 2.4505 -0.9040 0.0321 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4039 1.8387 -0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2096 -0.3982 -0.0691 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4561 0.3656 -0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4345 0.0403 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 0.9025 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7925 1.2478 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8099 -0.2697 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 -0.1446 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 0.6125 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 1.6696 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7705 0.5733 0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 -1.3730 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1273 -0.0520 0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9820 -1.4179 0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0683 0.0630 0.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -1.8834 -0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3498 -1.1653 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 2.2298 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5510 -1.9082 0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 2.7979 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7688 1.6869 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7538 -0.3501 -0.3241 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5644 1.4966 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2532 -1.9423 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0879 0.4465 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5351 -2.8421 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7627 -2.1590 0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 15 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 26 1 0 0 0 0 16 20 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 29 1 0 0 0 0 18 19 2 0 0 0 0 18 30 1 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2823128 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 49 39 52 12 47 36 45 29 9 40 15 53 32 23 35 43 14 42 28 30 22 13 50 11 33 37 46 17 26 25 51 38 31 34 44 21 48 16 8 27 24 10 7 19 41 6 20 5 18 4 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.18 10 0.35 11 -0.15 12 0.04 13 0.12 14 -0.15 15 0.5 16 -0.15 17 -0.15 18 -0.15 19 -0.11 2 -0.18 20 0.18 21 -0.15 22 0.18 23 0.15 24 0.27 25 0.37 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.08 30 0.15 31 0.15 32 0.15 4 -0.38 5 0.3 6 -0.49 7 -0.71 8 -0.55 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 4 acceptor 1 5 donor 1 6 donor 1 8 donor 3 6 7 10 cation 5 3 12 14 18 19 rings 5 5 7 9 10 11 rings 6 13 16 17 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 13 > <PUBCHEM_CONFORMER_ID> 002B13D800000002 > <PUBCHEM_MMFF94_ENERGY> 56.9826 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.632 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16343699954727478298 10299344 5 18411704292095776522 10595046 47 18333732395469652868 11315181 36 18272370897669745617 11524674 6 16630522938257047446 12107183 9 18342185432195277105 12236239 1 18342460352270567825 12516196 113 18412824702987000712 12592606 108 18338230570685606703 12596602 18 17918274272428104690 12760667 363 18333732416495901553 13288520 33 18408884044870719061 13533116 47 18261114097704176852 13668630 136 17676205805716667691 13685833 64 18335421291677790715 13862211 1 18408041827079101374 14251764 18 18272090517350779423 14347332 77 18260543382069868372 14556957 393 16298679286939060726 14849402 71 18129943524241442304 15021287 119 17749401342950527709 15183329 4 17748823020976487602 15348495 7 16702011037154317994 15461852 350 16630519649161261717 15537594 2 18260546705952744451 15716309 27 18409449176567234938 16087824 20 18191020111597165221 16110190 28 18343303677683862311 17492 89 18193553360216297450 17780758 139 18131633374791343937 17844677 252 18410295779494705044 17857418 61 18410292506307132054 1813 80 18041007232303995357 20028762 73 18413669128070795702 21130935 74 18272652337833764866 21150785 3 14779558881087749974 21236236 1 18336826394634557052 21267235 1 18408606984946386711 21403212 168 18341339886689721689 22224240 67 16774074089963648230 23035841 295 18409166606368744994 23198884 109 14779541275547156191 23402539 116 18334855017414232228 23522609 53 18193025722751170276 23559900 14 18339069484275989961 2767999 5 11095883761319487090 3004659 81 17894906360345338556 335352 9 18410007737729023701 350125 39 18413107269065109752 351380 3 18333729126113284858 397830 11 15912184581766615914 4073 2 18189618418078871634 4325135 7 18334860528806813156 4340502 62 15410900665142897868 4409770 3 18263074419678896629 5104073 3 18130231570432849281 5385378 56 11527681768962547164 559249 180 18413107265170627375 59682541 35 18340761642141332416 59682541 52 13118266046148296880 6138700 20 18407476670214376275 7495541 125 17988636420364248208 999808 66 17895204337367590723 > <PUBCHEM_SHAPE_MULTIPOLES> 444.26 20.3 2.38 0.82 10.79 0.82 0.09 -10.3 3.87 -1.8 -0.45 -0.84 0.08 -1.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 922.519 > <PUBCHEM_SHAPE_VOLUME> 256.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060576: N-(3,4-Dichlorophenyl)-N'-[3-(2-thienyl)-1H-pyrazol-5-yl]thiourea
