16398669 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 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 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 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 25 26 26 27 27 28 29 30 30 31 31 32 33 33 33 34 34 34 35 35 35 15 16 30 33 9 9 10 11 16 15 18 21 13 20 42 29 12 15 36 13 19 37 14 38 39 14 17 18 20 22 40 41 23 24 26 25 43 44 27 45 29 46 31 49 30 47 48 28 50 28 51 52 32 53 54 32 55 56 34 35 57 58 59 60 61 62 63 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 1 1 1 1 1 1 1 1 1 10 6 12 15 36 1 1 11 6 13 19 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 54 55 56 57 58 59 60 61 62 63 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 10.007 2.6994 2.3191 2 7.8924 10.6733 6.2451 7.2233 12.3185 13.2974 12.0058 6.3875 6.9027 5.1524 5.9105 9.2319 9.0629 4.5113 8.501 9.2581 3.5313 7.9983 10.5341 9.777 5.3297 2.5152 1.9056 1.3942 10.1462 10.9033 5.8303 7.4149 12.5124 13.424 13.9044 13.1709 11.4169 11.812 12.5947 -2.5364 1.3337 -2.4634 4.159 2.4648 0.1468 -1.3802 1.2643 3.2079 -0.8042 0.89 -1.0121 0.6821 -0.269 -1.589 0.3791 -0.2664 -0.3896 1.841 0.6793 -2.126 -1.0459 2.049 2.5842 -1.9218 0.911 -0.8376 0.1475 3 -2.6675 3.5352 3.7432 -3.2091 -3.005 -4.159 -1.6106 1.0189 -1.3407 -1.587 -0.6793 0.1009 1.8843 -2.4525 -2.7017 -1.6335 1.5882 -1.5953 -1.3461 2.4553 1.503 -1.2995 0.2793 -2.9941 -3.2433 3.996 4.3328 -2.6202 -3.6119 -2.8784 -2.398 -3.9651 -4.7479 -4.3528 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 26 27 29 31 13 20 36 19 14 17 20 22 23 24 26 27 29 31 28 28 32 32 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 816 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB8000000000000000000000000000001600000003C7881000000000058B1F400001E00140000000C3CE19E0632C0F3D9D400A90325725700828020210220289921B8649A0860F2C091B1962008629600C8C8071889C09E80000040000200000000008000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (8S)-6-(3-isopropoxypropyl)-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)-2-(3-nitrophenyl)-6-(3-propan-2-yloxypropyl)-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>)-2-(3-nitrophenyl)-6-(3-propan-2-yloxypropyl)-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)-2-(3-nitrophenyl)-6-(3-propan-2-yloxypropyl)-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-propan-2-yloxypropyl)-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-isopropoxypropyl)-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/C26H28N4O5/c1-16(2)35-12-6-11-28-15-23(31)29-22(26(28)32)14-20-19-9-3-4-10-21(19)27-24(20)25(29)17-7-5-8-18(13-17)30(33)34/h3-5,7-10,13,16,22,25,27H,6,11-12,14-15H2,1-2H3/t22-,25?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IXEHLVFPWLHLSR-XADRRFQNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.20597001 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)OCCCN1CC(=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 CC(C)OCCCN1CC(=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 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 476.20597001 35 2 1 1 0 0 0 0 1 -1