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Showing structure for CHEM059678: N-(1-Benzothiophen-3-yl)-N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea
2813500 -OEChem-09182619123D 38 41 0 0 0 0 0 0 0999 V2000 -4.1188 2.4375 -0.1234 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3545 1.5452 -0.2203 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5268 -1.3650 -0.1652 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2218 -1.6781 -0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0278 -0.6903 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2351 -0.1708 -0.0405 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7830 0.8111 -0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0140 1.9161 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8481 0.6700 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5144 -0.0327 -0.2580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 0.5008 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4382 -0.5931 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8368 -3.0667 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0873 0.3515 -0.1254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4402 0.5064 -0.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7317 -0.1134 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7539 0.8403 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5095 1.8760 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0927 -1.4780 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 0.4685 0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4377 -1.8501 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4342 -0.8852 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1223 0.9894 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2938 2.0727 1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4876 2.8233 0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 0.7403 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6813 -0.0055 1.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9217 1.5391 -0.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6605 -1.6344 -0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -3.1990 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2172 -3.3217 -0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -3.6952 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3108 -1.1814 0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7220 2.6090 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3293 -2.2517 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8975 1.2169 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7020 -2.9005 0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4774 -1.1841 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 29 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 33 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 28 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2813500 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 11 5 12 7 10 6 8 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.08 10 0.2 11 -0.15 12 -0.09 13 0.26 14 0.69 15 0.06 17 0.04 18 -0.11 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.1 24 0.1 25 0.1 26 0.1 27 0.1 28 0.15 29 0.37 3 -0.71 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 0.31 5 -0.49 6 -0.49 7 -0.01 8 -0.2 9 -0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 5 1 15 16 17 18 rings 5 3 4 10 11 12 rings 6 16 17 19 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> 7 > <PUBCHEM_CONFORMER_ID> 002AEE3C00000001 > <PUBCHEM_MMFF94_ENERGY> 49.4836 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.627 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18338792420931864336 10595046 47 18410293588390957859 10638233 991 15195285369530966464 10835480 77 18337946797294711797 10968037 39 18409730677730474279 11315181 36 18259705623176977461 11719270 70 18410569579301580290 12107183 9 17617379476724294147 12236239 1 18131635564723361757 12516196 113 18343302578198926409 12596602 18 17918000459636016178 12730499 353 18131072637004601166 13073987 5 18338237068189845001 13167823 11 18337108965091730751 13631057 29 18341611581382645611 14251718 22 18410575093316473041 14251732 16 18411982485337664952 14341114 176 18412269402306932565 14461889 52 18410290341786326138 14933364 13 18343304764558722136 15196674 1 18337674113709386743 15537594 2 17774999098345770750 15927050 60 17549824834149013492 17844677 252 18340495456283084068 17857418 61 18408041818921553591 1813 80 17023193682068685199 19377110 9 18186512198750536104 20511986 3 18113888334923721751 21150785 3 17775275084839645333 21267235 1 18335146427810893387 21315763 129 18334574642482555412 22224240 67 18335978757880842384 22896161 15 18411982498538980495 23559900 14 18410285952562013681 239999 70 18201444623772213566 300161 21 18261107452819648415 3004659 81 18188211996646506458 32027 91 17758386388257572950 3246875 12 18268988859948171168 335352 9 18410009937042403501 34797466 226 17775574147580884300 3545911 37 18411982464269036364 4073 2 18187372033807476971 4214541 1 18337392635023290733 4325135 7 18408324405941444204 4340502 62 18411135849306613998 5104073 3 18336829675899511384 542803 24 14333408947666469004 59682541 35 18339922740027576432 67856867 119 18188777274414310389 6913067 236 16805317795135228150 > <PUBCHEM_SHAPE_MULTIPOLES> 430.81 18.77 2.45 0.67 6.57 0.66 -0.03 -1.65 -2.23 -0.04 -0.05 0.26 -0.07 0.74 > <PUBCHEM_SHAPE_SELFOVERLAP> 925.611 > <PUBCHEM_SHAPE_VOLUME> 240.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM059678: N-(1-Benzothiophen-3-yl)-N'-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)urea
