16399132 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 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 9 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 14 16 17 17 18 18 19 19 20 21 21 21 22 22 23 23 24 24 25 25 26 26 26 27 27 28 29 30 30 31 31 32 15 16 31 54 9 9 10 11 16 15 18 21 13 20 39 29 12 15 33 13 19 34 14 35 36 14 17 18 20 22 37 38 23 24 25 26 40 41 27 42 29 43 30 44 28 45 31 46 47 28 48 49 32 32 50 51 52 53 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 10 6 12 15 33 1 1 11 6 13 19 34 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 7.0213 8.2788 11.6522 9.1796 9.5397 6.9654 8.3618 4.5124 8.8706 6.6564 6.2962 5.6782 5.3181 5.0091 7.3413 7.9808 4.015 8.6837 6.6053 3.7086 9.0281 3.3334 7.5834 5.9361 2.6994 10.007 2.3191 2 7.8924 6.2451 10.6733 7.2233 6.3875 6.9027 5.1524 5.9105 9.2319 9.0629 4.5113 8.501 9.2581 3.5313 7.9983 5.3297 2.5152 10.5341 9.777 1.9056 1.3942 5.8303 10.1462 10.9033 7.4149 12.0653 -3.153 0.717 -3.08 3.5424 1.8482 -0.4698 -1.9969 0.6477 2.5913 -1.4208 0.2734 -1.6287 0.0655 -0.8856 -2.2056 -0.2375 -0.883 -1.0062 1.2244 0.0627 -2.7426 -1.6625 1.4323 1.9676 0.2944 -2.5384 -1.4542 -0.4691 2.3834 2.9186 -3.2842 3.1265 -2.2272 0.4023 -1.9573 -2.2036 -1.2959 -0.5157 1.2677 -3.0691 -3.3183 -2.2501 0.9716 1.8387 0.8864 -2.2119 -1.9627 -1.9162 -0.3373 3.3794 -3.6107 -3.8599 3.7162 -3.5424 8 8 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 11 13 14 17 17 19 19 20 22 23 24 25 27 29 30 13 20 33 19 14 17 20 22 23 24 25 27 29 30 28 28 32 32 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 757 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371E07BB8000000000000000000000000000001600000003C7881000000000058B1F400001E00140800000C28E19E0630C0F3D9D200A90325725700828020210220289921B8649A0870F2C091B1946008629600C8C8071889C09E80000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-6-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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-(3-hydroxypropyl)-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)-2-(3-nitrophenyl)-6-(3-oxidanylpropyl)-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-(3-hydroxypropyl)-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/C23H22N4O5/c28-10-4-9-25-13-20(29)26-19(23(25)30)12-17-16-7-1-2-8-18(16)24-21(17)22(26)14-5-3-6-15(11-14)27(31)32/h1-3,5-8,11,19,22,24,28H,4,9-10,12-13H2/t19-,22?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KFHUICCRGOQGNG-YDNXMHBPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.15901982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC(=CC=C5)[N+](=O)[O-])CCCO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@H]2C(=O)N(CC(=O)N2C(C3=C1C4=CC=CC=C4N3)C5=CC(=CC=C5)[N+](=O)[O-])CCCO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 123 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 434.15901982 32 2 1 1 0 0 0 0 1 -1