70395631 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 17 17 8 8 8 8 8 8 7 7 7 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 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 2 3 4 5 5 6 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 19 19 19 20 20 23 23 24 25 26 27 27 27 28 28 28 29 29 30 31 31 32 32 33 34 35 35 36 36 63 64 21 22 25 53 26 54 33 34 17 27 39 18 28 40 31 33 51 32 34 52 35 59 60 36 61 62 16 17 21 18 22 23 24 20 21 25 22 26 24 37 38 29 30 31 41 42 32 43 44 30 49 50 45 46 47 48 35 36 55 56 57 58 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 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 3.0231 0 9.248 9.248 7.4996 7.4996 11.8219 11.8219 10.9964 10.9964 12.7052 12.7052 13.5423 13.5423 10.1141 10.1141 11.008 11.008 8.382 8.382 9.248 9.248 11.9141 11.9141 7.4881 7.4881 11.8566 11.8566 6.582 6.582 11.8451 11.8451 12.6937 12.6937 13.5539 13.5539 12.4498 12.4498 10.4559 10.4559 12.0754 12.4659 12.4659 12.0754 11.6263 11.2358 11.2358 11.6263 6.0463 6.0463 13.2457 13.2457 6.9663 6.9663 13.7726 14.1632 14.1632 13.7726 14.0756 13.0018 14.0756 13.0018 4.0231 1 6.6276 6.6276 8.8805 4.8805 8.9151 4.8459 12.4249 1.3362 8.9151 4.8459 10.935 2.826 13.4449 0.3162 7.3805 6.3805 7.9152 5.8459 7.3805 6.3805 7.8805 5.8805 7.4013 6.3597 7.9152 5.8459 9.4251 4.336 7.4013 6.3597 10.425 3.336 11.9349 1.8261 12.4449 1.3161 7.7134 6.0476 9.2189 4.5422 8.845 9.5398 4.2212 4.9161 11.0051 10.3103 3.4507 2.7559 7.7134 6.0476 10.6312 3.1298 9.2313 4.5297 11.8648 12.5596 1.2014 1.8962 13.761 13.7486 0 0.0124 6.6276 6.6276 8 8 8 8 8 8 8 8 8 8 8 8 15 15 16 17 18 19 19 20 23 25 26 29 16 17 18 23 24 20 25 26 24 29 30 30 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 704 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 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000600000000000000000000000000000000003060C0000000000000C14000001E00100800000C0CC1980430C682C002008802A55250008200002522000888818E6CC808663EC294939471C864F611C8D947DFD8F38E81008140001A00008201068000340000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthryl]amino]ethyl]acetamide;dihydrochloride IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-[[4-[2-[(2-amino-1-oxoethyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxo-1-anthracenyl]amino]ethyl]acetamide;dihydrochloride IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-<I>N</I>-[2-[[4-[2-[(2-aminoacetyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]acetamide;dihydrochloride IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-[[4-[2-[(2-aminoacetyl)amino]ethylamino]-5,8-dihydroxy-9,10-dioxoanthracen-1-yl]amino]ethyl]acetamide;dihydrochloride IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-N-[2-[[4-[2-(2-azanylethanoylamino)ethylamino]-5,8-bis(oxidanyl)-9,10-bis(oxidanylidene)anthracen-1-yl]amino]ethyl]ethanamide;dihydrochloride IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-N-[2-[[4-[2-(glycylamino)ethylamino]-5,8-dihydroxy-9,10-diketo-1-anthryl]amino]ethyl]acetamide;dihydrochloride InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H26N6O6.2ClH/c23-9-15(31)27-7-5-25-11-1-2-12(26-6-8-28-16(32)10-24)18-17(11)21(33)19-13(29)3-4-14(30)20(19)22(18)34;;/h1-4,25-26,29-30H,5-10,23-24H2,(H,27,31)(H,28,32);2*1H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FNFPJRQZPWGAHK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.1447380 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28Cl2N6O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 543.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C2C(=C1NCCNC(=O)CN)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)CN.Cl.Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C2C(=C1NCCNC(=O)CN)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)CN.Cl.Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 209 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 542.1447380 36 0 0 0 0 0 0 0 3 -1