71198378 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 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 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 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 30 30 31 32 33 14 41 15 42 16 44 19 20 46 22 47 23 28 50 29 18 32 43 29 51 52 14 15 18 34 14 16 17 35 36 19 20 21 25 19 22 23 37 26 24 27 24 26 28 38 39 40 29 30 45 31 31 48 49 33 53 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 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 3 1 12 14 15 18 34 3 1 13 14 16 17 35 3 1 14 1 12 13 36 3 1 15 2 12 19 20 3 1 16 3 13 21 25 3 1 18 10 12 23 37 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 6.9338 6.0678 9.1837 6.9338 4.8427 8.6822 3.4037 10.5194 3.4075 5.1854 2.5357 6.0678 7.7998 6.9338 6.0678 8.6938 7.7998 5.1738 6.9338 5.1738 9.5998 8.6938 4.2678 9.5998 8.1838 4.2678 10.531 10.531 3.4037 11.4748 11.4748 4.3252 3.465 6.6047 7.795 6.3969 5.7149 8.7171 7.8676 7.6505 7.4707 5.6692 5.7259 8.8675 10.5238 4.2335 9.2155 12.0105 12.0105 11.0528 2 2.5334 2.9317 1.5116 -1.9884 1.418 -2.4884 -2.4667 -2.523 0.5357 -2.5661 -2.5126 1.5462 -1.0159 0.0116 0.0116 0.5116 -0.9884 0.5462 -0.9884 0.5462 -1.4884 -1.5231 0.0324 -1.5231 0.0324 -1.0093 1.4064 -1.0093 0.5893 -1.5662 -1.5126 0.0541 -1.0309 2.0561 2.5661 -0.2984 0.6315 0.8216 0.8489 1.7226 1.9397 1.0902 1.8216 -2.4634 1.8499 1.9513 1.2092 -2.5814 -2.8392 0.3661 -1.343 -2.8823 -1.328 -0.3959 2.8823 3 3 3 3 3 3 8 8 8 8 8 8 12 13 14 15 16 18 21 21 24 27 28 30 14 17 1 2 3 10 24 27 28 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3C00000000000000000000000000000000000000306081000000000000810000001E00100800000D7CE19806320682C00200C80AA1521002820000202000088881CE08C809373E8A913284700027F011099907FEFEF7AE8000010000180000C000061000300000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(ethynylamino)-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 IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(ethynylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C22H20N2O9/c1-3-24-14-13-17(28)12-10(15(26)9-7(21(12,2)32)5-4-6-8(9)25)18(29)22(13,33)19(30)11(16(14)27)20(23)31/h1,4-6,12-14,17,24-26,28,30,32-33H,2H3,(H2,23,31) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 YPIHYUACISQZNC-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.11688022 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H20N2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC#C)O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)NC#C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 211 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.11688022 33 6 0 6 0 0 0 0 1 -1