11636037 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 17 17 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 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 11 1 1 2 3 4 4 5 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 15 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 23 24 24 25 26 26 27 27 28 29 31 31 32 32 33 33 33 34 34 35 35 35 37 37 38 38 38 39 40 40 41 41 41 42 42 43 44 44 44 45 45 45 22 23 14 29 41 30 36 45 46 80 46 14 15 18 30 33 35 39 43 44 13 14 16 17 15 19 20 21 22 47 48 49 24 50 51 23 52 25 53 26 54 27 25 29 31 55 28 30 28 56 57 32 34 58 36 59 37 60 61 36 62 38 63 64 39 40 65 66 67 68 42 69 70 71 72 43 73 74 46 75 76 77 78 79 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 2 1 2 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 12 13 14 16 17 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 5.3387 2 7.1279 6.4763 9.0928 3.1836 15.8815 14.8659 5.5443 9.8001 13.2458 5.5443 4.5981 6.1279 4.5981 6.3543 5.2369 5.855 3.732 3.732 7.2672 6.2515 2.866 5.1871 2.866 8.0772 7.0616 7.9744 5.4978 8.99 4.2086 4.8299 10.7129 3.5408 9.6973 3.8514 11.5229 10.5073 12.4358 11.4201 6.787 12.2302 13.143 14.1587 2.2051 14.9687 5.8269 5.0464 4.6469 6.2375 6.4019 3.732 3.732 7.3309 2.3291 6.9978 8.4766 4.016 5.0225 10.3653 11.1582 2.9341 9.4264 9.101 10.8709 11.0095 10.1437 12.4995 10.8542 6.1976 6.9796 7.3763 12.1664 13.6452 13.8111 14.6039 2.3329 1.5984 2.0772 16.3838 3.4072 1.613 0.613 -3.0433 0.7792 -4.1194 2.4862 3.8892 -0.1917 2.3603 2.7164 1.4178 1.113 0.613 0.113 2.0041 2.3694 -1.1422 1.613 -0.387 1.5958 2.9988 1.113 -1.8865 0.113 2.1822 3.5852 3.1769 -2.837 1.7739 -1.6803 -3.5814 1.952 -2.4246 3.355 -3.3751 2.5384 3.9414 2.13 3.533 -3.9938 4.1194 3.7111 2.3081 -3.9132 2.8945 2.5599 2.9593 2.1788 -1.6301 -0.8502 2.233 -1.007 0.9791 -0.197 4.2019 3.5405 -1.091 -4.1707 1.4386 1.5205 -2.2968 3.9127 3.1851 3.4391 4.3049 4.4436 1.5133 3.7862 -4.1864 -4.5831 -3.8012 4.7362 4.0747 1.7947 1.8766 -3.3065 -3.7854 -4.5199 2.8497 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 13 15 16 16 19 20 21 22 23 24 24 26 27 29 31 32 34 37 37 40 42 39 43 17 15 19 20 21 22 23 25 26 27 25 29 31 28 28 32 34 36 36 39 40 42 43 1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1080 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 1 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 00000371F07F38000600000000000000000000000001600000003C60C100000000005801D400001E02000800000E0EC19A263ECE930C1600A80235F75C0082882035272008D821BE6ED80E27F2C5F7BB84312867C615D8E9879CF8EE8FA4004228000B00004800845000160000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxo-3-indolyl]phenyl]-oxomethyl]-ethylamino]methyl]-1-pyridin-1-iumyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloro-3-[5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]benzoyl]-ethylamino]methyl]pyridin-1-ium-1-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloranyl-3-[5-chloranyl-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxidanylidene-indol-3-yl]phenyl]carbonyl-ethyl-amino]methyl]pyridin-1-ium-1-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[[[4-chloro-3-[5-chloro-1-(2,4-dimethoxybenzyl)-2-keto-3-methyl-indolin-3-yl]benzoyl]-ethyl-amino]methyl]pyridin-1-ium-1-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H33Cl2N3O6/c1-5-39(19-22-7-6-14-38(18-22)21-32(41)42)33(43)23-9-12-29(37)27(15-23)35(2)28-16-25(36)10-13-30(28)40(34(35)44)20-24-8-11-26(45-3)17-31(24)46-4/h6-18H,5,19-21H2,1-4H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NVLRDCKMDMJZLK-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.1824662 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H34Cl2N3O6+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 663.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C[N+](=CC=C1)CC(=O)O)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC1=C[N+](=CC=C1)CC(=O)O)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.1824662 46 1 0 1 0 0 0 0 1 -1