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Showing structure for CHEM045167: 2-(3-chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
66656 -OEChem-10101916113D 23 24 0 0 0 0 0 0 0999 V2000 -3.7333 2.1329 -0.4979 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4302 -2.2936 -0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8552 -0.0743 0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5232 1.1028 0.2798 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 -0.5504 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7865 0.8605 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7085 -1.1391 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5238 -0.1954 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 1.8738 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3442 0.9015 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1105 -1.4166 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7322 0.7789 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4986 -1.5393 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3094 -0.4416 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5708 -0.5915 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6868 -1.0387 0.5238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5350 1.5429 1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4287 2.8403 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 1.9807 -0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9039 1.8562 -0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -2.2856 0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9484 -2.4863 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 -0.5513 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66656 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 3 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 2 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 3 -0.11 4 -0.51 5 0.12 6 0.33 7 0.57 8 0.12 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 4 acceptor 5 3 4 5 6 7 rings 6 8 10 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <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> 0001046000000001 > <PUBCHEM_MMFF94_ENERGY> 41.8507 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410292505938094277 11132069 177 18261390095769267037 11471102 20 18342173311179908220 12500047 106 18334576793917636295 12932764 1 18337685151849339867 13380535 21 18338248088959823411 13380535 76 18409726283240692498 13897977 150 18338797819151535813 14144814 61 18408323289228783193 14325111 11 18410292518770079785 14415576 193 18410014342676561700 14648413 74 18339082583857053802 14897335 6 18411412904028539669 15219456 202 18411703183593203082 15279308 100 18336270020302030671 15279308 16 18335985358333024747 15775835 57 17988365991331181678 16945 1 18196942067156828483 18186145 218 18270687441787459681 200 152 17774996882490610415 20201158 50 18341051826283343319 20279233 1 18410294705056087503 20510252 161 18410858772181177569 20645477 56 18261395507924016685 20645477 70 17917431977754239694 20871998 184 18267311017804438359 21486144 27 18336262332453197173 21501502 16 18410006628635703523 23402539 116 18116985788128717655 23402655 69 18200869591700988613 23559900 14 18269552750504782722 25 1 18193555558816975293 2748010 2 18410303492501321871 495365 180 17986935401996477657 5104073 3 18408887330051157441 6333449 129 18408040710830547199 69090 78 18412822482800203463 7364860 26 18341613655688267198 90316 7 17240746394162320660 9709674 26 18411422799786644791 > <PUBCHEM_SHAPE_MULTIPOLES> 274.15 6.75 2.22 0.7 0.64 0.08 -0.01 3.37 0.01 -0.26 -0.13 -0.04 -0.04 0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 577.352 > <PUBCHEM_SHAPE_VOLUME> 156.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045167: 2-(3-chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one
