827322 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 16 7 7 7 7 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 2 2 2 3 3 4 4 5 6 7 7 8 9 10 10 11 12 12 13 14 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 6 10 6 9 13 8 12 5 9 13 7 8 11 15 12 11 14 23 24 25 16 17 26 27 18 19 28 29 30 31 32 33 20 34 21 35 22 36 22 37 38 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 4.0177 5.7734 6.2734 7.3595 6.8876 4.8724 4.6499 5.2734 6.6744 3.2697 3.6596 6.8969 5.9094 2.2948 4.8395 5.1878 2 5.4028 3.8423 4.9689 3.4084 3.9717 3.3407 7.4555 7.2834 2.2638 1.6796 4.7585 4.7404 5.617 1.4075 1.8172 2.5925 6.0211 3.493 5.3182 2.7902 3.7027 -1.682 -1.6082 0.5824 -1.8947 -2.7696 -1.1744 -0.1994 0.5824 -1.1744 -1.0273 -0.1129 -0.1994 -2.593 -1.2498 1.4834 -3.2853 -2.2054 2.3096 1.5581 3.2106 2.4591 3.2853 0.4188 -0.4684 0.2853 -0.6306 -1.1728 -2.8379 -3.7145 -3.7327 -2.0227 -2.7979 -2.3882 2.2633 1.0458 3.7228 2.5054 3.8439 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 6 7 10 15 15 18 19 20 21 6 10 9 13 5 9 13 7 11 11 18 19 20 21 22 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 434 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 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 00000371E07B800040000000000000000000000000016240000030000000040000000081F000001C04080000000C08C15B043391870C1008A603226264009380AB6108B85D88183044988868A2E09991942008608802E8C8271080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0<SUP>2,6</SUP>]trideca-2(6),4,7,10,12-pentaene IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-ethyl-13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C17H16N4S/c1-3-13-9-14-16(12-7-5-4-6-8-12)18-10-15-20-19-11(2)21(15)17(14)22-13/h4-9H,3,10H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 JIOBORXCOGMHSV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.10956770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H16N4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 71.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.10956770 22 0 0 0 0 0 0 0 1 -1