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Showing structure for CHEM060407: N-[1-(4-Chlorophenyl)-5-propyl-1H-pyrazol-4-yl]-N'-(4-fluorophenyl)urea
2808016 -OEChem-09192608433D 44 46 0 0 0 0 0 0 0999 V2000 8.3380 0.0680 0.1851 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.6634 0.2970 -0.0673 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3508 1.5962 -0.3261 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4873 0.7349 -0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 1.9332 -0.3644 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9164 -0.1999 0.1550 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -0.5113 0.2096 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5409 -0.2286 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 -1.6187 0.5515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3211 0.3796 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0435 -2.5391 -0.6722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8600 0.5793 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6352 1.7091 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4350 -3.9553 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5649 0.1992 -1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5399 0.8014 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1794 0.4209 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 0.0411 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9247 0.6434 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6296 0.2633 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6036 -0.3039 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4593 -1.3605 0.4041 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0868 0.9509 -0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8374 -1.1564 0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4649 1.1550 -0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3402 0.1013 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1036 -2.0290 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8030 -1.6527 1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 -2.5694 -1.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8002 -2.1395 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0234 2.5362 -0.5414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5300 -4.5829 -1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6797 -4.4037 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -3.9641 0.2454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9170 -1.1846 0.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 0.0254 -2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0036 1.0976 2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -0.2550 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4412 0.8196 2.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9156 -1.4540 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0782 -2.3441 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 1.8162 -0.4102 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5193 -1.9765 0.5384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8583 2.1336 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 6 35 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 20 1 0 0 0 0 19 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 41 1 0 0 0 0 23 25 2 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 26 1 0 0 0 0 25 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2808016 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 8 4 3 7 5 6 2 9 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.18 10 0.06 12 -0.02 13 0.14 15 -0.15 16 -0.15 17 0.69 18 -0.15 19 -0.15 2 -0.19 20 0.18 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 3 -0.57 31 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 0.59 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.71 6 -0.49 7 -0.55 8 -0.33 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 14 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 donor 1 7 donor 5 4 5 8 10 13 rings 6 12 15 16 18 19 20 rings 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 002AD8D000000001 > <PUBCHEM_MMFF94_ENERGY> 76.8784 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.643 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18122626046339547524 10299344 5 17167860872237010129 10319688 140 17844816888683554502 10835480 77 18337666409403429109 10906281 52 18041014928832680544 11135926 11 18339630192124549567 11315181 36 18343305886273206521 11524674 6 17917712435525743535 11646440 116 18202289125352133560 11719270 70 18410009931792920138 11963148 33 18261105305252748130 12166972 35 17240766211225957181 12516196 113 18272932726399793513 12838862 33 18341034277041385383 13073987 5 18270403785589848601 13383665 225 17896619292187998269 13533116 47 18201999881433731323 13617811 41 18334587828717515380 13692114 37 18339354300605596154 14118638 360 18341329990689354657 14123256 10 18334295366032623856 14251764 18 17458341948553700713 14251764 46 18411700993191667097 15183329 4 18113618989071980545 15419008 47 18060132137389661545 15849732 13 18131633399959975564 16120349 18 13182729356196404114 18335252 98 18335426773132298419 18681886 176 18338794619137513776 20028762 73 18343304803398161454 20771845 171 17822584833006350614 21267235 1 18335142007166185881 21344244 181 17632029572165838590 21521721 280 18201156658973006200 22224240 67 18343297098274045130 22956985 138 17753880620500121106 23522609 53 17531832163436133525 23559900 14 18410008879947679137 249057 3 16343701067261521612 25223398 141 15069489170471459057 3004659 81 18113337539490806573 3178227 256 18412542133120664336 335352 9 18334576875332104460 3545911 37 18410573985731842769 4073 2 17749395931185622875 4325135 7 17821446858954129039 4340502 62 18273213106054186358 465052 167 17749391486063029256 5104073 3 18268714918354316345 59755656 215 18411140220781429150 59755656 520 14620788302378030269 6081469 158 11746928773398373266 > <PUBCHEM_SHAPE_MULTIPOLES> 503.87 23.26 2.25 0.89 20.38 2.69 0.03 -2.41 1.26 -1.14 -0.3 -1.15 -0.04 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 1074.337 > <PUBCHEM_SHAPE_VOLUME> 281.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM060407: N-[1-(4-Chlorophenyl)-5-propyl-1H-pyrazol-4-yl]-N'-(4-fluorophenyl)urea
