56656257 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 16 7 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 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 9 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 23 24 24 25 26 26 27 27 28 28 29 29 30 31 32 32 32 18 9 10 12 11 15 18 10 15 6 11 18 40 8 10 11 9 13 14 16 17 19 20 21 22 33 23 34 24 35 26 36 27 37 28 38 29 39 25 41 25 42 32 30 43 30 44 31 45 31 46 47 48 49 50 51 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 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 46 47 48 49 50 51 2.893 6.6189 4.1498 5.8819 3.2036 2.62 5.0158 5.2251 6.2138 5.8819 4.1498 7.5974 4.5572 6.7138 5.0158 7.9081 8.2652 3.2036 4.8679 3.5787 7.7138 6.2138 8.8866 9.2438 9.5544 4.2 2.9109 8.2138 6.7138 3.2215 7.7138 10.5329 5.0158 7.494 8.0726 5.4746 3.3861 8.0238 5.5938 2 9.0792 9.6578 4.3926 2.3042 8.8338 6.4038 2.8075 8.0238 10.6608 11.1396 10.4051 3.2141 0.2918 1.9588 1.9588 0.6541 1.4588 0.4588 -0.513 -0.616 0.9588 0.9588 0.498 -1.2573 -1.482 2.4588 1.4485 -0.2463 2.2636 -2.2078 -1.051 -1.482 -2.3481 1.6547 -0.0401 0.9104 -2.9521 -1.7954 -2.3481 -3.2141 -2.7459 -3.2141 1.1166 3.0788 1.91 -0.8356 -2.3356 -0.4617 -0.9451 -2.3481 1.4588 2.244 -0.5016 -3.5414 -1.6675 -2.3481 -3.751 -3.2073 -3.751 0.51 1.2445 1.7233 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 8 8 2 2 3 3 3 4 4 5 5 6 7 7 7 8 12 12 13 13 14 14 16 17 19 20 21 22 23 24 26 27 28 29 9 10 11 15 18 10 15 6 11 18 8 10 11 9 16 17 19 20 21 22 23 24 26 27 28 29 25 25 30 30 31 31 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 760 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B80004000000000000000000000000001620000003060C100000000004001D400001C04180000000C08811E0433F0936E1000A403266364009280292102290D98202864988820E2C0D991842008608802C8C8271080C00E88000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11,12-diphenyl-10-(p-tolyl)-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(4-methylphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(4-methylphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricyclo[7.3.0.0<SUP>2,6</SUP>]dodeca-1(9),2,7,11-tetraene-5-thione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(4-methylphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 10-(4-methylphenyl)-11,12-diphenyl-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11,12-diphenyl-10-(p-tolyl)-3,4,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,7,11-tetraene-5-thione InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C26H19N5S/c1-17-12-14-20(15-13-17)31-23(19-10-6-3-7-11-19)21(18-8-4-2-5-9-18)22-24(31)27-16-30-25(22)28-29-26(30)32/h2-16H,1H3,(H,29,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 MRAXOCUMJXOLQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.13611680 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H19N5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=C(C3=C2N=CN4C3=NNC4=S)C5=CC=CC=C5)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)N2C(=C(C3=C2N=CN4C3=NNC4=S)C5=CC=CC=C5)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 77 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 433.13611680 32 0 0 0 0 0 0 0 1 -1