35715281 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 16 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 1 1 2 3 4 4 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 15 15 16 16 17 17 17 18 18 18 20 21 21 21 22 22 22 23 23 24 25 26 26 27 27 27 28 28 28 30 30 30 20 25 12 19 21 26 29 30 29 13 14 39 40 15 16 19 19 20 47 12 13 15 17 12 14 16 18 31 32 33 34 35 36 37 38 41 42 43 44 45 46 24 23 27 28 23 24 25 48 49 29 26 50 51 52 53 54 55 56 57 58 59 60 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 12 15 13 17 2 1 11 12 14 16 18 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 5.6783 10.8369 7.2619 3 5.3211 6.9674 12.6619 8.7619 7.2619 11.3667 10.7931 11.0106 12.6444 11.7163 9.3497 9.3497 11.9403 10.2195 7.7619 6.2619 3 4.732 3.866 5.6783 4.732 3.866 2 2.5 5.9889 5.6318 13.2574 12.8385 11.1886 11.9816 9.557 8.8011 8.808 9.5842 12.9239 13.2795 12.4482 12.2959 11.4324 9.7117 9.8639 10.7274 7.5719 4.2646 3.4675 3.4675 4.2646 2 1.38 2 3.0369 2.19 1.9631 6.2211 5.8244 5.0424 -1.1812 1.3236 -2.1085 -0.8764 2.1231 1.585 -2.5117 -1.2425 -0.3764 -0.8365 -1.6556 0.3388 -1.5119 -2.8373 -0.4334 -2.0515 -0.0173 -2.4748 -1.2425 -0.3764 0.1236 0.1236 0.6236 0.4283 -0.8764 -1.3764 0.1236 0.9896 1.3788 3.0736 -1.6048 -0.923 -3.1628 -3.3977 0.1509 -0.1446 -2.3531 -2.6254 -3.0736 -2.5658 -0.373 0.4905 0.3383 -2.1192 -2.9827 -2.8304 0.1605 1.0985 1.0985 -1.8514 -1.8514 0.7436 0.1236 -0.4964 1.2996 1.5265 0.6796 2.881 3.663 3.2662 8 8 5 6 8 8 8 1 1 10 11 20 22 22 20 25 17 18 24 24 25 1 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001200000002C5890000000160048018000001E04100000000E44E1D806038983C004088C0280D05800830080650819008891084CC888263AE0F4998611886EC603E8E967987C1E4F80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1R,5S)-1,5-dimethyl-9-oxo-3-aza-7-azoniabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[[(1R,5S)-1,5-dimethyl-9-oxo-3-aza-7-azoniabicyclo[3.3.1]nonan-3-yl]-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1<I>R</I>,5<I>S</I>)-1,5-dimethyl-9-oxo-3-aza-7-azoniabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1R,5S)-1,5-dimethyl-9-oxo-3-aza-7-azoniabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[[(1R,5S)-1,5-dimethyl-9-oxidanylidene-3-aza-7-azoniabicyclo[3.3.1]nonan-3-yl]carbonylamino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[[(1R,5S)-9-keto-1,5-dimethyl-3-aza-7-azoniabicyclo[3.3.1]nonane-3-carbonyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H29N3O5S/c1-19(2)6-12-13(7-29-19)30-15(14(12)16(25)28-5)23-18(27)24-10-20(3)8-22-9-21(4,11-24)17(20)26/h22H,6-11H2,1-5H3,(H,23,27)/p+1/t20-,21+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SOZGAQLJUBLSKI-OYRHEFFESA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.19061724 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H30N3O5S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(CC2=C(CO1)SC(=C2C(=O)OC)NC(=O)N3CC4(C[NH2+]CC(C3)(C4=O)C)C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@]12C[NH2+]C[C@](C1=O)(CN(C2)C(=O)NC3=C(C4=C(S3)COC(C4)(C)C)C(=O)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.19061724 30 2 2 0 0 0 0 0 1 -1