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Showing structure for CHEM044902: 5-(3-butyryl-2,4,6-trimethylphenyl)-2-[1-(ethoxyimino)propyl]-3-hydroxycyclohex-2-en-1-one
135993077 -OEChem-10101916023D 62 63 0 1 0 0 0 0 0999 V2000 2.6843 0.2184 -2.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 -0.7444 2.4503 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9565 -0.7597 -1.8920 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2634 -0.1328 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9456 0.3295 -0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0027 0.9060 0.2587 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4830 1.1983 0.1668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 0.5022 -1.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3203 -0.1658 1.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3723 0.1929 -0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9596 2.4753 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0478 0.1130 -1.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 -0.4001 1.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 -0.2750 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 0.4644 -0.2960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2144 1.7415 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3252 2.7469 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 -1.1764 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0293 3.5701 0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0808 -0.5909 0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6705 -0.5861 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 2.0621 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3057 -1.4875 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -2.0016 0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6087 -2.9000 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5722 -2.9238 -0.5689 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2637 -3.7452 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1325 0.9241 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5648 0.4444 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5567 1.7984 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 1.4078 -1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 -0.2438 -1.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1481 -1.1436 1.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0056 0.2215 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 3.7421 0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1993 -1.4539 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8044 -1.4176 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3046 -1.8879 0.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5073 3.3135 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 3.7867 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 4.5038 1.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0728 1.8074 -1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8615 3.1302 0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2261 1.5174 0.6906 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2308 -1.0000 0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6299 -1.5394 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -2.4124 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4029 -1.9861 1.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0286 0.4494 -2.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6813 -3.3808 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2721 -2.8555 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6208 -2.9833 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3305 -2.5660 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8490 -3.9337 -0.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2109 -3.3023 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 -3.8392 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4708 -4.7508 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9800 1.7809 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9145 1.2304 -1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7927 0.1219 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7279 -0.4212 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2633 1.2363 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 49 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 20 2 3 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 30 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 22 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 24 26 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 135993077 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 31 17 20 29 15 10 8 21 5 23 16 32 27 18 12 9 22 24 26 4 11 13 28 30 1 33 25 19 14 6 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.53 10 -0.14 11 -0.14 12 -0.06 13 0.49 14 0.03 15 0.09 16 -0.14 17 -0.15 18 0.14 19 0.14 2 -0.57 20 0.37 21 0.42 22 0.14 23 0.06 24 0.06 28 0.28 3 -0.57 35 0.15 4 -0.22 49 0.45 5 -0.51 6 0.14 7 -0.14 8 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 27 hydrophobe 1 3 acceptor 1 5 acceptor 6 6 8 9 12 13 14 rings 6 7 10 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> -1 > <PUBCHEM_CONFORMER_ID> 081B16F500000007 > <PUBCHEM_MMFF94_ENERGY> 86.1918 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.596 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18267867379952793079 10595046 47 18339642240229864152 11315181 36 18259704514574229413 11796584 16 18198059188087604302 12107183 9 17403175894603961752 12166972 35 17895194462441192020 12236239 1 18114463340813705521 12596602 18 18261390027360727850 12633257 1 16056873671914752319 13140716 1 18343300401721672129 13540713 4 18195509606482830609 1361 4 18412263917639879766 13631057 29 18261110815905817355 13690498 29 18187638159583856495 13782708 43 17418370285795008286 15461852 350 18336555984384631628 17138139 8 17750224988855132491 17492 89 18340208492718295646 17686467 74 18339637949589859552 18335252 98 18410299107260637050 18681886 176 18261387905583586768 18927931 339 18131627885923145877 19427546 20 18335699412855164797 21054139 6 17822007640002268410 21344244 246 17898576637570740524 21792961 116 17131839725424952670 21796203 349 17912948333214923611 23402539 116 18341045238120029157 23559900 14 18271798008540178273 23569943 247 12678915472082266292 24771293 8 17748831830650744156 2838139 119 14490185020858287919 335352 9 18342730798964090605 4073 2 18337676321312391242 5104073 3 18201997690240502283 5265222 85 17989483052865391926 5381727 24 18411415134604254386 6673363 416 18271253811416726244 67856867 119 18335425698668242884 7495541 125 17704060777560052672 7970288 3 18339642373490901711 > <PUBCHEM_SHAPE_MULTIPOLES> 568.35 18.03 3.43 1.34 21.17 0.73 -0.04 7.11 2.01 -6.09 -0.89 0.3 0.26 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1177.314 > <PUBCHEM_SHAPE_VOLUME> 326.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044902: 5-(3-butyryl-2,4,6-trimethylphenyl)-2-[1-(ethoxyimino)propyl]-3-hydroxycyclohex-2-en-1-one
