71002206 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 53 8 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 2 3 3 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 19 19 20 21 22 22 23 24 24 25 25 26 26 27 28 30 30 30 31 31 31 23 18 23 42 25 49 27 50 29 51 29 11 13 18 14 21 24 30 31 12 32 33 14 15 14 17 16 34 21 22 19 35 20 20 23 25 26 24 27 29 36 37 38 39 28 40 28 41 43 44 45 46 47 48 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 23 1 19 3 29 2 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 2.9005 4.3957 4.3908 2.7118 11.6545 3.2906 2 5.7021 7.6717 11.2479 6.5058 7.3115 6.0084 7.0025 8.2897 8.9588 5.3269 4.6929 4.3126 3.9934 8.6498 9.9742 3.6457 10.2722 3.0163 9.3348 10.6772 10.3553 2.9788 11.5459 11.9256 6.9197 6.0903 8.4813 5.5248 10.2434 9.6573 2.4019 2.9917 9.1364 10.7684 4.2637 12.1377 11.7307 10.9541 11.4697 12.3457 12.3815 2.1059 12.0711 2.8771 -0.2995 2.4821 -1.6333 1.9288 0.4383 -2.6617 -1.5066 1.2956 -0.3959 2.1691 1.8806 1.2983 0.3499 0.3473 1.5062 0.7631 -0.4296 1.5273 -0.2213 0.7638 -0.188 0.9954 -0.9664 1.9499 0.9763 -0.9727 0.2267 -0.764 -1.7116 3.1237 1.4338 2.3421 2.3407 2.0959 -1.0172 2.5692 2.0291 0.8929 0.3568 -1.5601 -1.2263 -2.2402 2.9389 3.7155 3.3084 1.0136 0.9778 1.8539 2.0606 -0.0208 -3.1237 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 8 8 8 8 9 9 12 12 13 15 16 16 17 18 19 21 22 23 26 27 13 18 14 21 14 15 17 16 21 22 19 20 20 26 27 3 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 845 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38000002000000000000000000000001600000003C4080000000000058B1F000001E00200800000C0CE39E0632CEF3081200A80325F25C028280202122200898217E6CD80976F6C2D19394700866E611C9D907B0C0F00E80400140001A00000080028000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodo-acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoacetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11<I>H</I>-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoacetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-8-(hydroxymethyl)-9-oxo-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodoacetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[1-[(dimethylamino)methyl]-8-(hydroxymethyl)-2-oxidanyl-9-oxidanylidene-11H-indolizino[1,2-b]quinolin-7-yl]-2-iodanyl-2-oxidanyl-ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[1-[(dimethylamino)methyl]-2-hydroxy-9-keto-8-methylol-11H-indolizino[1,2-b]quinolin-7-yl]-2-hydroxy-2-iodo-acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20IN3O6/c1-24(2)8-12-11-5-10-7-25-16(18(10)23-15(11)3-4-17(12)27)6-14(13(9-26)19(25)28)21(22,31)20(29)30/h3-6,26-27,31H,7-9H2,1-2H3,(H,29,30)/t21-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BEMWWVKTWBOANZ-NRFANRHFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.03968 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20IN3O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC(=C(C4=O)CO)C(C(=O)O)(O)I)C3=N2)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN(C)CC1=C(C=CC2=C1C=C3CN4C(=CC(=C(C4=O)CO)[C@@](C(=O)O)(O)I)C3=N2)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 134 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 537.03968 31 1 1 0 0 0 0 0 1 -1