68820187 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 17 17 17 8 8 8 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 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 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 13 1 1 2 4 4 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 20 21 21 21 21 22 22 24 25 25 26 26 27 27 27 28 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 36 36 37 37 38 39 39 40 41 41 42 43 43 45 46 46 46 47 48 48 49 49 50 50 50 51 51 53 53 53 54 54 54 35 38 19 20 16 68 17 69 18 71 26 80 23 44 47 53 52 54 19 29 31 23 24 28 36 44 46 17 18 55 19 56 20 57 58 26 59 22 23 25 27 24 30 33 32 35 60 61 62 63 64 39 65 66 34 67 38 70 41 72 37 73 40 74 36 42 43 75 76 44 45 40 47 48 77 42 78 79 45 81 82 50 83 84 49 51 85 52 86 87 88 89 52 90 91 92 93 94 95 96 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 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 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 5 18 17 55 2 1 17 6 19 16 56 2 1 18 7 20 16 57 2 1 19 4 13 17 58 1 1 20 4 18 26 59 1 1 21 22 23 25 27 3 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 3.7403 0.4016 7.6506 12.6631 15.0932 13.2675 15.2988 14.5916 5.5295 7.4944 4.8779 1.5852 11.6474 3.9459 8.2017 14.2831 13.3703 14.3859 12.5603 13.5759 3.9459 2.9997 4.5295 2.9997 4.7559 13.6787 3.6385 4.2566 10.8374 2.1336 11.5446 5.6688 2.1336 9.9245 4.6531 9.1145 6.4788 1.2676 3.5887 1.2676 10.6318 9.8217 5.4632 7.3916 6.376 8.0989 3.8994 2.6102 3.2315 8.9089 1.9424 2.253 5.1885 0.6067 14.8491 13.8725 14.8882 12.4965 13.0737 13.0603 13.5277 4.2285 3.448 3.0485 4.6391 4.8035 10.9011 15.6591 13.7697 2.1336 15.801 12.0468 5.7325 2.1336 8.7669 9.5598 0.7307 10.568 9.2558 14.6553 5.3994 6.8782 7.828 7.5026 2.4176 3.4241 9.2725 9.4111 8.5453 1.3357 4.5992 5.3812 5.7779 0.7345 0 0.4788 7.9903 6.1961 11.3184 5.8965 7.6557 8.4723 5.6663 4.0852 5.1961 5.3623 1.5398 0.4637 7.2995 4.3914 6.9434 7.0693 7.4776 6.0746 6.8912 5.4882 6.0009 5.6961 5.1961 4.6961 6.5872 4.4935 6.9525 3.4409 6.7131 6.1961 8.2942 6.1789 4.1961 7.1215 7.582 6.5351 6.7653 5.6961 2.6966 4.6961 8.7025 8.1162 8.1683 6.357 7.76 7.9381 1.7461 2.9028 1.0018 8.5245 2.1585 1.208 0.5893 0.6699 6.8161 7.8412 6.4381 7.5079 5.1246 4.5378 3.8922 7.143 7.5424 6.7619 2.953 3.7329 6.0964 7.4025 8.8358 6.8161 6.0298 8.6578 5.5622 3.5761 6.0217 6.1036 4.3861 9.3193 8.3693 3.4684 8.785 8.1236 8.4958 7.7682 3.4921 0.4124 8.0222 8.888 9.0267 2.2864 0.3967 0 0.7819 1.2766 0.7978 0.0632 8 8 5 6 5 5 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 16 17 18 19 20 21 22 22 24 25 25 29 30 31 32 33 34 35 37 38 39 39 41 43 47 48 49 51 29 31 5 6 7 13 26 27 24 30 33 32 35 34 38 41 37 40 42 43 45 40 47 48 42 45 49 51 52 52 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000600000000000000000000000001600000003C68C102000000005801D400001E02000800000E1EE19A263EC6930C1600A8023577540082882035272008D8213E6ED80F37F2C5F79B8E712867C615DBE987FCF8EE8FA4004228000B00004800845000160000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-3-pyridin-1-iumyl]methyl]benzamide;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-<I>N</I>-ethyl-<I>N</I>-[[1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]-N-ethyl-N-[[1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]pyridin-1-ium-3-yl]methyl]benzamide;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H42Cl2N3O9.ClH/c1-5-42(18-22-7-6-14-43(19-22)37-35(48)34(47)33(46)32(21-45)53-37)36(49)23-9-12-29(41)27(15-23)39(2)28-16-25(40)10-13-30(28)44(38(39)50)20-24-8-11-26(51-3)17-31(24)52-4;/h6-17,19,32-35,37,45-48H,5,18,20-21H2,1-4H3;1H/q+1;/p-1/t32-,33+,34+,35-,37-,39?;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NJXIEVIEXMJOPI-LBHHEYNNSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 801.198663 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H42Cl3N3O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 803.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C[N+](=CC=C1)C2C(C(C(C(O2)CO)O)O)O)C(=O)C3=CC(=C(C=C3)Cl)C4(C5=C(C=CC(=C5)Cl)N(C4=O)CC6=C(C=C(C=C6)OC)OC)C.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C[N+](=CC=C1)[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)C3=CC(=C(C=C3)Cl)C4(C5=C(C=CC(=C5)Cl)N(C4=O)CC6=C(C=C(C=C6)OC)OC)C.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 153 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 801.198663 54 6 5 1 0 0 0 0 2 -1