69488137 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 17 17 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 16 17 17 17 17 18 19 19 20 20 21 21 21 22 22 24 25 25 26 27 28 29 30 30 30 31 31 32 32 32 33 33 33 34 36 36 37 38 38 38 38 39 39 40 40 41 42 43 43 44 44 45 45 46 46 47 48 49 50 47 48 18 59 19 60 23 24 68 27 69 26 34 74 35 41 83 42 84 85 86 20 32 33 35 72 73 18 19 20 51 18 21 22 52 53 23 24 26 54 25 30 55 23 27 28 29 31 28 29 35 34 56 57 58 36 61 62 63 64 65 66 67 37 37 70 71 39 40 75 76 41 43 42 44 45 46 47 77 48 78 49 79 50 80 49 50 81 82 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 16 18 20 19 51 2 1 17 18 22 21 52 2 1 18 3 17 16 53 2 1 19 4 16 23 24 1 1 20 14 16 26 54 1 1 21 17 30 25 55 2 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 10.9774 9.2454 8.0394 7.1734 8.0394 5.9483 9.7878 4.5093 11.6251 4.5132 7.5133 5.7813 0.5369 6.291 3.6414 7.1734 8.9054 8.0394 7.1734 6.2795 9.7994 8.9054 8.0394 6.2795 10.7055 5.3734 9.7994 5.3734 10.7055 9.7878 11.6366 5.4308 7.1628 11.6366 4.5093 12.5804 12.5804 7.5133 8.3794 7.5133 8.3794 6.6473 9.2454 8.3794 9.2454 6.6473 10.1114 8.3794 10.1114 7.5133 7.9095 8.8989 7.5025 5.7455 10.3333 9.1679 9.7807 10.4078 8.5764 6.7749 11.6294 5.1146 4.8975 5.747 6.859 7.7033 7.4665 5.339 10.3211 13.1161 13.1161 3.1056 3.639 12.1584 7.3013 6.9027 9.2454 8.9163 9.2454 6.1104 10.6483 7.5133 7.5133 5.2443 1.0739 0 3.62 0.62 9.3496 12.8496 13.3496 13.3279 13.3842 10.3255 13.4273 13.3738 5.62 2.62 6.6178 9.315 11.8771 10.8496 10.8496 10.3496 11.8496 10.315 10.315 11.8496 12.3496 12.3843 10.8288 10.8288 12.3843 11.8705 11.8705 9.315 10.2719 8.8051 8.8251 12.4274 12.3738 10.8071 11.8921 3.62 4.12 2.62 5.12 2.12 3.62 2.12 5.62 1.12 4.12 1.12 5.12 0.62 11.2746 9.9997 10.0396 9.9998 9.9998 9.3222 8.6951 9.3079 9.0396 13.3246 9.6519 9.3384 8.4889 8.2718 8.2846 8.5213 9.3656 13.4426 13.7004 10.4951 12.2042 12.1892 11.2571 13.7435 4.2026 3.5123 3 2.43 6.24 0.81 5.43 0 6.24 2.31 6.9278 6.9278 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 17 18 19 20 21 25 25 29 31 34 36 39 39 40 40 41 42 43 44 45 46 47 48 51 52 3 4 14 30 29 31 34 36 37 37 41 43 42 44 45 46 47 48 49 50 49 50 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1180 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000600000000000000000000000000000000003060C1820000000000815000001E02100800000D7EE198263206834002008802A1521002820000202500088801CE0AC809373E8B933284700027E011099907FEEEF4AE8020012000180000C040065000300000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;4-chloro-2-[(5-chloro-2-hydroxy-phenyl)methyl]phenol;hydrate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol;hydrate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4<I>S</I>,4<I>a</I><I>R</I>,5<I>S</I>,5<I>a</I><I>R</I>,6<I>R</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methyl-3,12-dioxo-4<I>a</I>,5,5<I>a</I>,6-tetrahydro-4<I>H</I>-tetracene-2-carboxamide;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol;hydrate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]phenol;hydrate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-6-methyl-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol;hydrate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;4-chloro-2-(5-chloro-2-hydroxy-benzyl)phenol;hydrate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O8.C13H10Cl2O2.H2O/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;14-10-1-3-12(16)8(6-10)5-9-7-11(15)2-4-13(9)17;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);1-4,6-7,16-17H,5H2;1H2/t7-,10+,14+,15-,17-,22-;;/m0../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ODRCIBFHEPKNQO-QFWOMMJSSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.1696154 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H36Cl2N2O11 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 731.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O.O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1[C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O.O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 223 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 730.1696154 50 6 6 0 0 0 0 0 3 -1