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44 48 78 79 45 80 82 49 50 84 85 86 87 51 88 51 89 90 91 92 93 94 95 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 15 4 17 16 54 2 1 16 5 18 15 55 2 1 17 6 15 19 56 1 1 18 3 12 16 57 3 1 19 3 17 25 58 1 1 20 21 22 24 26 3 1 41 14 44 48 78 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 5.3387 2 15.8815 15.5731 13.953 17.3988 17.7072 7.1279 9.0928 6.4763 3.1836 14.1587 5.5443 10.7129 15.6759 14.8659 16.5888 14.9687 16.6916 5.5443 4.5981 6.1279 4.5981 6.3543 17.6044 5.2369 5.855 3.732 13.2458 3.732 7.2672 14.2615 6.2515 12.4358 8.0772 2.866 5.1871 2.866 11.5229 13.4514 9.8001 12.5386 7.0616 8.99 7.9744 5.4978 4.2086 9.6973 4.8299 3.5408 3.8514 6.787 2.2051 16.1781 14.8021 16.525 14.4027 16.7553 18.2228 17.7554 5.8269 5.0464 4.6469 6.2375 6.4019 3.732 16.0753 13.8893 17.9648 13.1821 3.732 7.3309 14.8274 2.3291 11.8705 11.0777 13.5152 10.3023 12.0364 6.9978 18.2732 8.4766 10.7767 4.016 10.314 9.6335 9.0806 5.0225 2.9341 6.1976 6.9796 7.3763 2.3329 1.5984 2.0772 2.55 0.7558 1.629 4.6131 3.4403 3.7964 0.8123 -0.2442 -0.078 -3.9005 -4.9766 1.4509 -1.0489 1.0948 3.6184 3.032 3.21 2.0373 2.2154 0.5606 0.2558 -0.2442 -0.7442 1.147 1.807 1.5122 -1.9994 0.7558 1.8592 -1.2442 0.7386 0.4562 2.1416 1.2728 1.325 0.2558 -2.7437 -0.7442 1.6812 -0.1302 1.5031 0.2781 2.728 0.9167 2.3197 -3.6942 -2.5375 2.4978 -4.4386 -3.2818 -4.2323 -4.851 -4.7704 3.9819 3.6487 3.8268 2.2904 1.5986 1.7627 2.4084 1.7027 2.1021 1.3216 -2.4873 -1.7074 1.3758 4.9766 4.057 3.5433 2.4759 -1.8642 0.1219 0.203 -1.0542 2.1946 2.1126 -0.7469 1.8666 -0.0854 3.3448 0.5592 2.6833 0.478 -1.9482 2.5615 3.1145 2.434 -5.0279 -3.154 -5.0436 -5.4403 -4.6584 -4.1637 -4.6426 -5.3771 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 12 12 15 16 17 18 19 20 21 21 23 24 24 28 29 30 31 32 33 34 35 36 37 37 40 41 43 46 47 49 50 29 32 4 5 6 12 25 26 23 28 30 31 33 36 34 38 35 40 43 42 45 38 46 47 42 48 45 49 50 51 51 1 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 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 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 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 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 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 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 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C39H42Cl2N3O9/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/q+1/t21?,32-,34-,35+,36-,37?,39?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZUBJBPUNCCGWAA-JLTUERRSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 766.2298103 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C39H42Cl2N3O9+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 767.7 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 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 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 2021.05.07 766.2298103 53 7 4 3 0 0 0 0 1 -1