16399878 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 17 8 8 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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 22 23 23 24 25 25 26 26 27 12 14 7 8 14 10 17 32 12 16 22 9 12 28 10 15 29 11 30 31 11 13 17 18 16 20 21 33 34 19 23 35 24 38 25 36 26 37 39 40 41 24 42 43 27 44 27 45 1 2 2 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 1 1 2 1 1 1 1 2 1 1 2 1 1 1 7 4 9 12 28 1 1 8 4 10 15 29 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 7.5323 7.0213 8.2788 6.9654 4.5124 8.3618 6.6564 6.2962 5.6782 5.3181 5.0091 7.3413 4.015 7.9808 6.6053 8.6837 3.7086 3.3334 2.6994 5.9361 7.5834 9.0281 2.3191 2 6.2451 7.8924 7.2233 6.3875 6.9027 5.1524 5.9105 4.5113 9.2319 9.0629 3.5313 5.3297 7.9983 2.5152 8.5658 9.4412 9.4904 1.9056 1.3942 5.8303 8.4989 3.6153 -3.6153 0.2547 -0.9321 0.1854 -2.4592 -1.8831 -0.1889 -2.091 -0.3968 -1.3479 -2.6679 -1.3453 -0.6998 0.7621 -1.4685 -0.3996 -2.1248 -0.1679 1.5053 0.97 -3.2049 -1.9165 -0.9314 2.4563 1.9211 2.6642 -2.6895 -0.06 -2.4196 -2.6659 0.8054 -1.7582 -0.978 -2.7124 1.3764 0.5093 0.4241 -3.618 -3.6672 -2.7918 -2.3785 -0.7996 2.9171 2.05 8 8 5 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 7 8 10 11 13 13 15 15 17 18 19 20 21 23 25 26 10 17 28 15 11 13 17 18 20 21 19 23 24 25 26 24 27 27 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 621 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30000400000000000000000000000001600000003C7881000000000058B1F400001E02100000000C2AC19E2432C0F3C99000A80325725400828020210720089921B866980860F2C193B1942008609600C8C8071889C09E84000000000200000800000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (8S)-2-(4-chlorophenyl)-6-methyl-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 2021.10.14 (8S)-2-(4-chlorophenyl)-6-methyl-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 2021.10.14 (8<I>S</I>)-2-(4-chlorophenyl)-6-methyl-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 2021.10.14 (8S)-2-(4-chlorophenyl)-6-methyl-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 2021.10.14 (8S)-2-(4-chlorophenyl)-6-methyl-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 2021.10.14 (8S)-2-(4-chlorophenyl)-6-methyl-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 2021.10.14 InChI=1S/C21H18ClN3O2/c1-24-11-18(26)25-17(21(24)27)10-15-14-4-2-3-5-16(14)23-19(15)20(25)12-6-8-13(22)9-7-12/h2-9,17,20,23H,10-11H2,1H3/t17-,20?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HERFNNTYFIIIDQ-DIMJTDRSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.1087545 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H18ClN3O2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(=O)N2C(C1=O)CC3=C(C2C4=CC=C(C=C4)Cl)NC5=CC=CC=C35 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CC(=O)N2[C@H](C1=O)CC3=C(C2C4=CC=C(C=C4)Cl)NC5=CC=CC=C35 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 56.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 379.1087545 27 2 1 1 0 0 0 0 1 -1