68821765 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 35 35 36 36 37 38 38 39 40 40 41 41 42 42 42 43 44 44 46 47 48 48 49 49 49 50 50 51 51 53 53 53 54 54 54 34 37 19 20 16 68 17 69 18 70 26 82 23 45 47 53 52 54 19 30 33 23 24 28 40 42 84 17 18 55 19 56 20 57 58 26 59 22 23 25 27 24 29 31 32 34 60 61 62 63 64 38 65 66 37 67 35 71 39 72 36 73 41 74 44 40 43 45 46 39 47 48 75 76 77 43 78 45 49 79 80 46 81 83 50 51 85 86 87 88 52 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 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 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 16 20 57 1 1 19 4 13 17 58 3 1 20 4 18 26 59 1 1 21 22 23 25 27 3 1 42 15 45 49 79 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 8.0875 14.2831 13.9747 12.3546 15.8004 16.1088 5.5295 7.4944 4.8779 1.5852 12.5603 3.9459 9.1145 14.0775 13.2675 14.9904 13.3703 15.0932 3.9459 2.9997 4.5295 2.9997 4.7559 16.006 3.6385 4.2566 2.1336 11.6474 2.1336 5.6688 12.6631 4.6531 10.8374 6.4788 1.2676 3.5887 1.2676 9.9245 11.853 8.2017 10.9402 5.4632 7.3916 6.376 3.8994 2.6102 8.0989 3.2315 1.9424 2.253 5.1885 0.6067 14.5797 13.2037 14.9266 12.8043 15.1569 16.6244 16.157 4.2285 3.448 3.0485 4.6391 4.8035 2.1336 14.4769 12.2909 16.3664 11.5837 2.1336 5.7325 13.229 0.7307 10.2721 9.4793 11.9168 8.7039 10.438 5.3994 16.6748 6.8782 9.1782 2.4176 8.7156 8.0351 7.4822 3.4241 1.3357 4.5992 5.3812 5.7779 0.7345 0 0.4788 7.9903 6.1961 12.4161 7.0693 10.0534 8.8806 9.2367 6.2526 5.1961 5.3623 1.5398 0.4637 6.8912 4.3914 6.5351 9.0587 8.4723 8.6504 7.4776 7.6557 6.0009 5.6961 5.1961 4.6961 6.5872 7.2473 6.9525 3.4409 6.1961 7.2995 4.1961 6.1789 5.8965 7.582 6.7131 6.7653 5.6961 2.6966 4.6961 7.1215 5.3101 6.9434 5.7184 8.1683 6.357 7.76 1.7461 2.9028 7.9381 1.0018 2.1585 1.208 0.5893 0.6699 9.4222 9.089 9.2671 7.7308 7.0389 7.203 7.8487 7.143 7.5424 6.7619 2.953 3.7329 6.8161 10.4169 9.4973 8.9836 7.9162 3.5761 5.5622 5.6434 4.3861 7.6349 7.5529 4.6934 7.307 5.3549 8.785 5.9995 8.1236 5.9184 3.4921 8.0018 8.5548 7.8744 0.4124 2.2864 0.3967 0 0.7819 1.2766 0.7978 0.0632 8 8 5 6 6 3 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 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 36 37 38 38 41 42 44 47 48 50 51 30 33 5 6 7 13 26 27 24 29 31 32 34 37 35 39 36 41 44 43 46 39 47 48 43 49 46 50 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 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000600000000000000000000000001600000003C68C102000000005801D400001E02100800000E3EE19A263EC693CC1600A802B577540082882035272008D8A1BE6ED80F37F2C5F7BB8E712867D615DBE987FCF8EE8FA4004228000B00004800845000160000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-3-[2-chloro-5-[2-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]pyridin-1-ium-3-yl]methylamino]propanoyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-indolin-2-one;chloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-3-[2-chloro-5-[1-oxo-2-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-3-pyridin-1-iumyl]methylamino]propyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-indolone;chloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-3-[2-chloro-5-[2-[[1-[(3<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methylamino]propanoyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one;chloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-3-[2-chloro-5-[2-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyridin-1-ium-3-yl]methylamino]propanoyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methylindol-2-one;chloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloranyl-3-[2-chloranyl-5-[2-[[1-[(3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]pyridin-1-ium-3-yl]methylamino]propanoyl]phenyl]-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-indol-2-one;chloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-chloro-3-[2-chloro-5-[2-[[1-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]pyridin-1-ium-3-yl]methylamino]propanoyl]phenyl]-1-(2,4-dimethoxybenzyl)-3-methyl-oxindole;chloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H42Cl2N3O9.ClH/c1-21(42-17-22-6-5-13-43(18-22)37-36(49)35(48)34(47)32(20-45)53-37)33(46)23-8-11-29(41)27(14-23)39(2)28-15-25(40)9-12-30(28)44(38(39)50)19-24-7-10-26(51-3)16-31(24)52-4;/h5-16,18,21,32,34-37,42,45,47-49H,17,19-20H2,1-4H3;1H/q+1;/p-1/t21?,32-,34-,35+,36-,37?,39?;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AYEGTGSBPREJAA-XAEGNPTOSA-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 CC(C(=O)C1=CC(=C(C=C1)Cl)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=C(C=C(C=C4)OC)OC)C)NCC5=C[N+](=CC=C5)C6C(C(C(C(O6)CO)O)O)O.[Cl-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C(=O)C1=CC(=C(C=C1)Cl)C2(C3=C(C=CC(=C3)Cl)N(C2=O)CC4=C(C=C(C=C4)OC)OC)C)NCC5=C[N+](=CC=C5)C6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O.[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 162 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 801.198663 54 7 4 3 0 0 0 0 2 -1