69933859 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 96 97 98 99 100 101 102 103 9 8 8 8 8 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 9 10 11 11 12 13 13 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 21 21 21 21 22 23 23 24 24 25 25 26 26 28 29 29 30 31 32 33 33 33 34 35 35 36 36 36 37 37 37 38 40 40 41 42 42 42 43 43 43 44 44 45 45 45 46 46 48 48 49 49 50 50 51 51 52 53 53 54 55 55 55 56 57 57 57 58 52 22 67 23 68 25 69 27 28 77 31 78 30 38 83 39 47 50 56 59 103 59 24 36 37 39 81 82 42 43 44 45 46 53 48 49 57 22 23 24 60 22 25 26 61 62 27 28 30 63 29 33 27 31 32 34 35 32 34 39 64 65 66 38 40 70 71 72 73 74 75 76 41 41 79 80 48 84 85 49 86 87 47 52 50 55 88 47 51 89 90 91 92 93 94 54 56 54 58 95 96 97 98 99 58 100 101 102 59 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 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 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 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 20 22 24 23 60 2 1 21 22 26 25 61 2 1 22 2 21 20 62 2 1 23 3 20 27 28 1 1 24 15 20 30 63 1 1 25 4 21 29 33 1 1 45 18 50 55 88 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 96 97 98 99 100 101 102 103 5.7035 4.9338 4.0678 7.1837 4.9338 2.8427 6.6822 1.4037 8.5194 1.4075 3.9274 8.2913 8.3378 9.1741 3.1854 0.5357 3.9714 5.7195 2.2394 4.0678 5.7998 4.9338 4.0678 3.1738 6.6938 5.7998 4.9338 3.1738 7.5998 2.2678 6.6938 2.2678 6.1838 7.5998 8.531 2.3252 4.0572 8.531 1.4037 9.4748 9.4748 3.1054 3.9714 4.8374 4.8215 5.7035 4.8374 2.2394 3.1054 3.9194 6.5695 5.7035 6.5966 6.5695 4.8254 7.429 1.3734 7.4424 8.3181 4.0743 6.5392 5.4708 2.6399 6.7171 5.8676 5.6505 5.4708 3.6692 6.8675 8.5238 2.6414 1.7919 2.009 4.3609 4.5976 3.7534 2.2335 7.2155 10.0105 10.0105 0 0.5333 9.0528 2.7069 3.5039 4.582 4.1835 5.3602 1.6288 2.0273 3.5039 2.7069 3.3094 3.7059 6.6165 7.1064 4.2054 4.8277 5.4454 1.6834 0.8364 1.0634 8.8807 6.1892 13.6513 10.1513 13.5577 9.6513 9.6731 9.6167 12.6755 9.5736 9.6272 3.1824 3.7009 0.7202 2.237 13.6859 11.1238 5.1892 2.1477 6.1892 12.1513 12.1513 12.6513 11.1513 12.686 12.686 11.1513 10.6513 10.6166 12.1721 12.1721 10.6166 11.1305 13.5462 11.1305 12.729 14.1959 14.1759 10.5736 10.6272 12.1938 11.1088 4.6892 6.1892 4.6892 1.62 3.1892 3.6892 5.1892 6.6892 2.1408 3.6892 5.1892 1.685 4.6892 0.62 3.1945 6.6892 2.2029 1.72 13.0013 11.732 12.9613 13.0011 13.8623 14.0795 13.23 13.9613 9.6764 14.091 13.349 14.7292 14.5121 13.6626 13.6354 14.4796 14.7163 9.5583 9.3005 12.5059 10.7967 10.8118 11.7438 9.2574 4.2143 4.2143 6.0816 6.7719 1.3131 5.2969 4.6066 7.1642 7.1642 2.2516 1.5587 1.0653 4.9992 0.6176 0 0.6224 7.2262 6.9992 6.1523 0.4208 8 8 5 5 5 5 5 6 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 18 18 20 21 22 23 24 25 29 29 34 35 38 40 44 44 45 46 46 51 51 52 53 56 46 53 60 61 2 3 15 4 34 35 38 40 41 41 47 52 55 47 51 54 56 54 58 58 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1640 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371F07FBD000000000000000000000000000000000000003C78C1020000000000B14000001F00100800000D7CE1980E32CE834006008802A5D65802820800252000088801CF4CC80F773ECEF5FB9779A8E7E011D9F9C7FEFFF7BE88000100041A1000D000061008342000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;7-fluoro-2-methyl-6-(4-methyl-1-piperazinyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid 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>S</I>,12<I>a</I><I>R</I>)-4-(dimethylamino)-1,5,6,10,11,12<I>a</I>-hexahydroxy-6-methyl-3,12-dioxo-4,4<I>a</I>,5,5<I>a</I>-tetrahydrotetracene-2-carboxamide;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-5(13),6,8,11-tetraene-11-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;7-fluoro-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;7-fluoranyl-2-methyl-6-(4-methylpiperazin-1-yl)-10-oxidanylidene-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;7-fluoro-10-keto-2-methyl-6-(4-methylpiperazino)-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H24N2O9.C18H20FN3O4/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;1-10-9-26-17-14-11(16(23)12(18(24)25)8-22(10)14)7-13(19)15(17)21-5-3-20(2)4-6-21/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);7-8,10H,3-6,9H2,1-2H3,(H,24,25)/t12-,13-,14+,17+,21-,22+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZFQROYZUFMWERD-IFLJXUKPSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 821.29196464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C40H44FN5O13 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 821.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1COC2=C3N1C=C(C(=O)C3=CC(=C2N4CCN(CC4)C)F)C(=O)O.C[C@@]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)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 275 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 821.29196464 59 7 6 1 0 0 0 0 2 -1