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Showing structure for CHEM044665: Methyl 1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole-5-carboxylate
15145785 -OEChem-10101915553D 34 35 0 0 0 0 0 0 0999 V2000 3.4831 -0.9887 0.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9864 1.0163 -0.6080 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4013 1.0054 0.1021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -1.2816 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5219 -0.3206 -0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8990 -0.2966 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0036 0.9974 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6439 -2.2466 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7238 -2.0514 -1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -0.5942 -0.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 2.0599 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1294 2.2506 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7280 0.4769 -0.0665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1794 -0.6984 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 1.7929 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1596 0.2280 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 -1.3494 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7425 -2.8697 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6309 -1.7079 2.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -2.9217 1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -2.6688 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5899 -2.7199 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7674 -1.3720 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1740 -1.6205 -0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4577 3.0853 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9086 2.9117 -0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8625 2.7672 1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 2.0986 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0005 0.0040 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4388 -1.7494 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9530 2.6270 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9644 -2.3381 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4466 -0.6313 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2428 -1.3969 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 2 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 14 2 0 0 0 0 7 11 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 13 2 0 0 0 0 10 24 1 0 0 0 0 11 15 2 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15145785 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 10 -0.15 11 -0.15 12 0.37 13 0.09 14 -0.3 15 -0.15 16 0.63 17 0.28 2 -0.57 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 0.28 5 -0.14 6 -0.04 7 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 cation 3 4 8 9 hydrophobe 5 3 4 5 6 7 rings 6 5 7 10 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00E71B3900000001 > <PUBCHEM_MMFF94_ENERGY> 62.5578 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.456 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18338227185259230202 10616163 171 18411704283632838870 10967382 1 18410856606905561324 11132069 177 18341890736833981592 11578080 2 16914804006629120371 13024252 1 17895192246854959319 13140716 1 18197503037489042227 13221675 6 18409167748597865675 13288520 33 18411420579599399246 13380535 76 18269556044164112359 13690532 89 18410009944582317743 13862211 1 18342172302432650215 14115302 16 17822017561392370783 15196674 1 18410293596928320288 15442244 35 18409730651538950080 15669948 3 18342457075426883326 16752209 62 18338783551407393505 16945 1 18270954739287993021 17804303 29 18342739589917684624 17977361 122 18189042132215163834 1813 80 17604154710328099814 18186145 218 17095237038727869482 19422 9 18260834791094840496 200 152 18059848494059990397 20510252 161 18201725033074613377 20645476 183 17823726146695671990 21267235 1 18409738348025470474 21501502 16 18339364170518991764 21524375 3 18267583512125638005 22182313 1 17985845747814473087 232386 152 18410014347055626246 2334 1 17691688205014205421 23366157 5 18042682982968218944 23402539 116 18201429273379112813 23463225 33 18409731759613898436 23557571 272 18272661147206990044 23559900 14 18342172233923838672 23728640 28 18343297059171453083 2748010 2 17835800077428179749 335352 9 18266178331558968684 34934 24 18339919436991990388 465052 167 18265626544879898067 5104073 3 18410575072158252456 559249 180 18264483988894540202 69090 78 18202561804610108135 7364860 26 18054790847509306680 8809292 202 18261677081252296219 9709674 26 18412269402460394134 > <PUBCHEM_SHAPE_MULTIPOLES> 333.13 7.32 2.44 0.84 6.51 0.26 -0.08 -1.55 0.38 -1.13 0.11 -0.21 -0.42 -0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 710.349 > <PUBCHEM_SHAPE_VOLUME> 190.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044665: Methyl 1,3,3-trimethyl-2-methylidene-2,3-dihydro-1H-indole-5-carboxylate
