54713173 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 17 16 8 8 8 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 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 2 3 3 4 4 5 5 6 7 8 8 9 10 10 11 11 12 15 15 16 17 17 17 18 18 18 19 19 19 19 20 20 21 21 22 22 22 23 23 24 24 26 27 28 28 29 30 31 31 32 33 33 33 34 34 34 35 35 37 38 39 39 40 41 41 42 42 43 43 44 44 45 46 37 12 13 14 41 20 52 21 53 26 62 25 27 30 63 36 38 68 45 72 73 47 74 47 23 33 34 36 66 67 20 21 23 48 25 26 22 49 24 28 50 27 51 25 30 29 29 31 35 36 32 32 37 38 54 55 56 57 58 59 60 61 39 40 40 64 65 42 44 43 69 45 47 46 70 46 71 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 2 1 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 2 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 19 20 21 23 48 3 1 20 3 19 25 26 1 1 21 4 19 22 49 3 1 22 21 24 28 50 3 1 23 17 19 27 51 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 8.5194 5.8713 4.0678 4.9338 2.8427 4.9338 1.4037 6.6822 1.4075 8.5194 5.8713 5.8713 6.8713 4.8713 3.2732 4.1392 3.1854 0.5357 4.0678 4.0678 4.9338 5.7998 3.1738 5.7998 4.9338 3.1738 2.2678 6.6938 2.2678 6.6938 7.5998 7.5998 2.3252 4.0572 6.6822 1.4037 8.531 8.531 9.4748 9.4748 5.8713 5.0053 5.0053 6.7373 5.8713 6.7373 4.1392 4.6047 4.3969 5.795 3.7149 3.6693 5.4707 2.009 1.7919 2.6414 3.7534 4.5976 4.3609 6.1417 7.2155 2.2334 7.2155 10.0105 10.0105 0 0.5333 9.0528 4.4683 7.2742 7.2742 6.4082 6.4082 2.7363 1.0002 11.8154 4.5779 1.0779 5.0561 5.0779 2.0537 5.1125 5.102 5.1556 7.8154 12.8154 11.8154 11.8154 9.3154 7.8154 1.0433 3.6054 2.5779 3.5779 2.0779 2.5779 2.0432 3.5779 4.0779 4.1126 2.5571 2.0432 3.5987 4.1126 2.5571 3.5987 0.5333 0.5533 1.0433 4.102 2.0002 4.1556 2.5354 3.6204 10.8154 10.3154 9.3154 10.3154 8.8154 9.3154 8.8154 2.8879 1.7679 1.9579 1.7405 5.0528 0.7679 1.0666 0.2171 0 0.0129 0.2496 1.0938 0.7395 0.7271 5.1708 5.4287 2.2233 3.9324 3.9174 2.9854 5.4718 10.6254 10.6254 9.0054 7.5054 13.1254 9.0054 3 6 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 19 20 21 22 23 31 31 32 37 38 39 41 41 42 43 44 45 21 3 4 28 17 32 37 38 39 40 40 42 44 43 45 46 46 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C004400000000000000000000000000000000003060C1020000000000814000001E06100800000D7EE1D826320F834002828802A1D21872C20040242500088819CE0AC809373E8B973284714027E011099987FEEEF4AE80A001A000190000C140075000320000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfo-benzoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfobenzoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (12<I>a</I><I>R</I>)-7-chloro-4-(dimethylamino)-1,5,10,11,12<I>a</I>-pentahydroxy-6-methylidene-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfobenzoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-6-methylidene-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfobenzoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (12aR)-7-chloranyl-4-(dimethylamino)-6-methylidene-1,5,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-oxidanyl-5-sulfo-benzoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (12aR)-7-chloro-4-(dimethylamino)-1,5,10,11,12a-pentahydroxy-3,12-diketo-6-methylene-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;2-hydroxy-5-sulfo-benzoic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H21ClN2O8.C7H6O6S/c1-6-9-7(23)4-5-8(26)11(9)16(27)12-10(6)17(28)14-15(25(2)3)18(29)13(21(24)32)20(31)22(14,33)19(12)30;8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h4-5,10,14-15,17,26-28,31,33H,1H2,2-3H3,(H2,24,32);1-3,8H,(H,9,10)(H,11,12,13)/t10?,14?,15?,17?,22-;/m0./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WVJKUGVVYXCLFV-ONECEPMTSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.0871524 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C29H27ClN2O14S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 695.0 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CN(C)C1C2C(C3C(=C)C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 302 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.0871524 47 5 1 4 0 0 0 0 2 -1