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Showing structure for CHEM061756: Methyl 5-(tert-butyl)-3-[(2-pyridylthio)methyl]thiophene-2-carboxylate
2739080 -OEChem-09202606283D 40 41 0 0 0 0 0 0 0999 V2000 -2.9857 0.8485 0.0636 S 0 0 0 0 0 0 0 0 0 0 0 0 1.7083 -0.4373 1.0851 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 3.3362 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 2.6887 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5258 -1.1813 -0.7339 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -1.6927 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7981 -0.8226 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 -1.0689 0.9841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6881 -3.0550 0.7219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 -1.9255 -1.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5429 -1.2583 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6467 -0.1530 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2994 1.0522 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8150 -0.2983 -0.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 2.3763 -0.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -0.5903 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -0.1165 1.2394 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3265 4.7065 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 -0.2546 0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7920 -1.2982 -1.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9104 -0.8556 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9940 -1.7680 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 -0.8172 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5898 -0.1610 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5812 -3.6701 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0229 -3.6379 0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1924 -2.9287 1.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9575 -2.4053 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5593 -2.5718 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9817 -0.9819 -1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2353 -2.2914 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9907 -1.2131 -1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2269 0.5226 -1.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2788 0.3527 2.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2118 5.3312 0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 4.9613 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6288 4.8867 0.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5686 0.1052 1.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8885 -1.7737 -2.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9051 -0.9739 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 15 1 0 0 0 0 3 18 1 0 0 0 0 4 15 2 0 0 0 0 5 16 1 0 0 0 0 5 20 2 0 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 10 1 0 0 0 0 7 11 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 2739080 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 10 36 63 56 32 18 25 62 37 61 69 29 44 9 11 38 3 46 66 39 43 12 64 51 34 59 24 57 40 15 30 22 19 14 17 70 1 48 67 20 52 68 47 8 58 42 65 54 45 4 23 35 5 7 41 26 55 50 60 13 16 31 21 6 53 49 33 28 27 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.08 11 -0.15 12 -0.18 13 -0.05 14 0.41 15 0.81 16 0.41 17 -0.15 18 0.28 19 -0.15 2 -0.33 20 0.16 21 -0.15 3 -0.43 31 0.15 34 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.62 6 0.18 7 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 4 acceptor 1 5 acceptor 4 6 8 9 10 hydrophobe 5 1 7 11 12 13 rings 6 5 16 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 0029CB8800000002 > <PUBCHEM_MMFF94_ENERGY> 51.715 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18338517555661811039 10595046 47 18334018260113943166 11045515 52 17967530190108326869 11056379 131 18337677399564947156 11265709 11 18408324410510789297 12107183 9 17397536516724381570 12166972 35 17240482524968154054 12236239 1 17385723582543462442 12390115 104 17840594695102277801 12516196 113 18410290358750059755 12553582 1 18335133215795574635 12788726 201 18187921742608690611 13140716 1 18411423929753388345 13540713 4 17608921329774558443 13540713 5 17840879787495901555 13782708 43 18059579036655774534 15042514 8 18410300168629443641 15842332 3 17606109581603445410 15961568 22 18264763432737296408 17138139 8 17096642308751193794 17844677 252 17704077308815328498 1813 80 18271534185841611343 18222031 100 18341039826324183415 19141452 34 17846215604743843623 200 152 16008743615302427262 20101258 96 18409455786348337169 20600515 1 18200046152007425535 21033648 29 17560506344282224618 21033650 10 18119555162572508030 21065201 7 18268708317068988858 21304303 172 18272374153429549033 21426921 1 18338235951546002636 22849341 161 18266759016012461169 2297311 6 18411427198022767678 23366157 5 17755868863581275821 23402539 116 18413384345742010983 23557571 272 18342183224027640190 23559900 14 18192985153069535419 23845131 108 17477500707299373993 283562 15 18335417928781734195 314173 85 18411981386079459139 335352 9 18408884054046209839 46194498 28 18059867169100254052 5104073 3 18200869557837096970 621550 5 18060138760391878680 633830 44 13901896839745154974 68521 5 18409445864920778229 7399639 24 18201424909919206250 77188 2 18338799047692238645 8863177 126 17461737374364499995 > <PUBCHEM_SHAPE_MULTIPOLES> 423.15 12.34 3.84 1.07 12.83 6.13 0.03 -9.73 0.36 -4.74 -0.17 0.38 -0.45 0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 860.611 > <PUBCHEM_SHAPE_VOLUME> 250.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM061756: Methyl 5-(tert-butyl)-3-[(2-pyridylthio)methyl]thiophene-2-carboxylate
