16398776 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 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 -1 8 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 12 13 15 15 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 24 24 25 25 26 27 28 28 29 14 16 8 8 9 10 16 12 19 34 14 18 24 27 11 14 30 12 17 31 13 32 33 13 15 19 20 18 21 22 35 36 23 25 37 27 38 28 39 26 40 41 42 43 26 44 45 29 29 46 47 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 9 5 11 14 30 1 1 10 5 12 17 31 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 7.0213 8.2788 9.1796 9.5397 6.9654 4.5124 8.3618 8.8706 6.6564 6.2962 5.6782 5.3181 5.0091 7.3413 4.015 7.9808 6.6053 8.6837 3.7086 3.3334 7.5834 5.9361 2.6994 9.0281 2.3191 2 7.8924 6.2451 7.2233 6.3875 6.9027 5.1524 5.9105 4.5113 9.2319 9.0629 3.5313 7.9983 5.3297 2.5152 8.5658 9.4412 9.4904 1.9056 1.3942 5.8303 7.4149 -3.3477 0.5224 3.3477 1.6535 -0.6645 0.453 -2.1916 2.3966 -1.6155 0.0787 -1.8234 -0.1292 -1.0803 -2.4003 -1.0777 -0.4322 1.0297 -1.2009 -0.132 -1.8572 1.2376 1.7729 0.0997 -2.9373 -1.6489 -0.6638 2.1887 2.7239 2.9318 -2.4219 0.2076 -2.152 -2.3983 1.073 -1.4906 -0.7104 -2.4448 0.7769 1.644 0.6917 -3.3504 -3.3996 -2.5242 -2.1108 -0.532 3.1847 3.5215 8 8 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 9 10 12 13 15 15 17 17 19 20 21 22 23 25 27 28 12 19 30 17 13 15 19 20 21 22 23 25 27 28 26 26 29 29 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001600000003C7881000000000058B1F400001E00140000000C28C19E0432C0F3D9D000A90325725700828020210220289921B8649A0860F2C091B1942008609600C8C8071889C09E80000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-6-methyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-6-methyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8<I>S</I>)-6-methyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>]heptadeca-1(10),11,13,15-tetraene-4,7-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-6-methyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-6-methyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-6-methyl-2-(3-nitrophenyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H18N4O4/c1-23-11-18(26)24-17(21(23)27)10-15-14-7-2-3-8-16(14)22-19(15)20(24)12-5-4-6-13(9-12)25(28)29/h2-9,17,20,22H,10-11H2,1H3/t17-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZNANMCXUAVZKKP-DIMJTDRSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.13280507 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H18N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC(=CC=C4)[N+](=O)[O-])NC5=CC=CC=C35 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1CC(=O)N2[C@H](C1=O)CC3=C(C2C4=CC(=CC=C4)[N+](=O)[O-])NC5=CC=CC=C35 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 390.13280507 29 2 1 1 0 0 0 0 1 -1