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Showing structure for CHEM009734: Carbamic acid, N-[5-chloro-3-[[4-(diethylamino)-2-methylphenyl]imino]-4-methyl-6-oxo-1,4-cyclohexadien-1-yl]-, ethyl ester
3086617 -OEChem-10091917113D 57 58 0 1 0 0 0 0 0999 V2000 3.0552 4.4842 -1.0145 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3161 1.9708 -1.8099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3282 -2.4517 -0.6645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2008 -1.8116 1.2306 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8153 -0.7387 -0.5946 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8320 0.6685 1.5394 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -0.5527 -0.7225 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4660 1.3395 1.1313 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5590 -0.3895 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 2.7211 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8036 0.2838 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 -2.1231 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3857 0.2667 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3708 -1.0340 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 0.3016 1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 -1.3802 0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0945 0.9354 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3238 0.4571 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2618 0.9473 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6951 2.9273 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 1.2935 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5084 1.8003 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 3.8197 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6226 0.8129 -2.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7408 -2.7886 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3744 -2.1123 1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -1.6207 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8110 -3.6111 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6826 -4.4155 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 1.3577 2.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8371 1.0872 -0.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8053 -0.1632 -0.8175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 -2.6947 -1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8786 -2.1578 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 -0.7133 1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8028 -2.4335 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0879 0.8778 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9421 1.7675 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7946 2.3378 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0235 3.7639 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1160 3.7160 0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2526 4.8261 0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3996 1.5490 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6923 0.0084 -3.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6503 1.2988 -2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0249 -3.8192 0.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6401 -2.2596 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0417 -2.8165 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5365 -2.0436 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 -3.1109 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9941 -2.0358 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6329 -0.4145 -1.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 -4.2199 0.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3966 -3.3003 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1156 -4.7179 -1.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0694 -5.3109 -0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5266 -3.8136 -1.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 22 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 27 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 18 1 0 0 0 0 7 27 1 0 0 0 0 7 52 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 30 1 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 18 2 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 21 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3086617 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 17 10 9 4 16 8 1 15 2 11 5 7 13 6 14 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.14 10 -0.28 11 0.37 12 0.37 13 -0.29 14 -0.14 15 0.18 16 -0.15 17 0.33 18 0.12 19 -0.15 2 -0.57 20 0.15 21 -0.15 22 0.54 23 0.14 26 0.14 27 0.78 28 0.28 3 -0.43 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 -0.57 5 -0.84 52 0.37 6 -0.63 7 -0.54 8 0.34 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 2 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 1 7 donor 6 8 10 13 18 20 22 rings 6 9 14 15 16 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 24 > <PUBCHEM_CONFORMER_ID> 002F191900000003 > <PUBCHEM_MMFF94_ENERGY> 77.8251 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.522 > <PUBCHEM_SHAPE_FINGERPRINT> 10378564 45 18260540130595203893 10622 236 18343303634792295906 10693767 8 18200297936218344319 11135609 149 18268971172935580612 11135609 201 8213842782986365119 11135926 11 18265074564373040908 11719270 70 18195244641075556448 11720765 8 18341607127343583648 12166972 35 18342739589907304282 12596602 18 10591769796651221655 13533116 47 18339081613516224283 13540713 5 18200334154981564072 1361 4 18267585895912310103 13782708 43 18187365471799354499 14068700 675 18267305323125826754 14347332 77 18343584066756637449 14931854 50 18261685809190415582 15183329 4 18272375300043223145 15348495 7 10807671003672210837 15392192 29 18124903191072193250 19377110 9 9007051362528666473 19958102 18 18190449640759745879 20775438 99 18123172756890351834 23522609 53 17841746116553808017 23559900 14 18341603850346035059 3004659 81 18335138670356236450 38570 142 8141795132478300586 397830 11 10015589437093126061 437815 12 18336265635362149526 44317340 157 18337954614530621237 46194498 28 18041555940119735884 5364581 5 9439407943642754055 59682541 52 18339072787464049733 6058803 2 18127720208324030872 6695519 79 17404604640728101776 7970288 3 18269557139808917662 > <PUBCHEM_SHAPE_MULTIPOLES> 566.13 18.14 5.23 1.45 15.03 0.24 -0.37 17.63 -8.71 -11.19 -0.86 0.59 -0.55 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 1168.286 > <PUBCHEM_SHAPE_VOLUME> 327.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM009734: Carbamic acid, N-[5-chloro-3-[[4-(diethylamino)-2-methylphenyl]imino]-4-methyl-6-oxo-1,4-cyclohexadien-1-yl]-, ethyl ester
