39071311 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 9 10 11 11 12 13 14 14 15 15 16 17 17 18 18 18 19 19 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 16 8 11 12 9 10 15 7 12 8 13 7 8 9 10 14 16 13 17 18 21 19 30 20 31 22 23 32 33 34 35 20 36 37 24 38 25 26 24 39 40 27 41 28 42 29 43 29 44 45 2 1 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 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 8.7487 4.9905 7.0544 6.7226 4.0443 5.8565 6.7226 4.9905 6.0657 7.4596 4.0443 5.8565 3.4607 5.445 7.491 8.4381 3.6369 5.8565 5.8596 6.8895 2.4293 9.1059 2.6079 2 8.7953 10.0844 9.4631 10.7523 10.4416 4.8291 8.1083 4.0067 6.4765 5.8565 5.2365 5.4937 7.1444 2.0711 2.3574 1.3831 8.1886 10.277 9.2705 11.3589 10.8557 0.918 1.4284 -1.1465 1.4284 0.1236 -0.0716 0.4284 0.4284 -1.0434 -0.2387 1.7331 1.9284 0.9284 -1.8722 -2.0855 -0.0325 2.6851 2.9284 -2.821 -2.9284 1.0198 -0.7768 2.8004 1.9621 -1.7273 -0.5706 -2.4716 -1.3149 -2.2654 -1.8008 -2.1426 3.1827 2.9284 3.5484 2.9284 -3.3215 -3.4936 0.5137 3.3675 2.024 -1.8552 0.0187 -3.061 -1.187 -2.7269 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 2 3 3 3 4 4 5 5 6 6 6 7 9 11 11 13 14 15 17 19 21 22 22 23 25 26 27 28 8 11 12 9 10 15 7 12 8 13 7 8 9 10 14 13 17 21 19 20 23 20 24 25 26 24 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 634 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BA000000000000000000000000000000162C000003C788100000000005801FE00001E00000000000C0CC19F043FF0FF0C1800A803B677640082802D3712A009D821B874D88868FAC0DDF1942588688002C8C9E71889C09E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-methyl-8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)-phenyl-methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-methyl-8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]eicosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)-phenylmethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-methyl-8,11,13,20-tetrazapentacyclo[11.7.0.0<SUP>2,10</SUP>.0<SUP>3,8</SUP>.0<SUP>14,19</SUP>]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)-phenylmethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-methyl-8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)-phenylmethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-methyl-8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)-phenyl-methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (12-methyl-8,11,13,20-tetrazapentacyclo[11.7.0.02,10.03,8.014,19]eicosa-1(20),2,4,6,9,11,14,16,18-nonaen-9-yl)-phenyl-methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H16N4O/c1-15-25-21-20(24-26-17-11-5-6-12-18(17)28(15)24)19-13-7-8-14-27(19)22(21)23(29)16-9-3-2-4-10-16/h2-14H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AHNQWVJZOOJUNC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.13241115 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H16N4O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=C(N3C=CC=CC3=C2C4=NC5=CC=CC=C5N14)C(=O)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=NC2=C(N3C=CC=CC3=C2C4=NC5=CC=CC=C5N14)C(=O)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 51.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 376.13241115 29 0 0 0 0 0 0 0 1 -1