46902968 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 16 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 4 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 15 15 15 16 16 16 17 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 26 26 26 27 27 28 29 29 30 30 31 31 32 32 33 33 34 35 35 36 2 3 6 12 14 28 36 11 15 13 14 17 10 22 26 10 19 14 16 37 13 38 39 40 41 18 42 43 44 45 46 19 47 48 20 21 22 23 49 24 50 51 25 52 25 53 27 28 54 55 29 30 31 32 56 33 57 35 58 34 59 34 60 61 36 62 63 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 11 6 14 16 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 3.5749 2.6 3.141 6.5743 2.6466 4.4758 4.9758 4.3927 3.8469 3.5664 5.3768 3.3524 3.9758 5.5993 4.4758 6.1586 5.4097 5.3419 4.8464 6.2079 5.3419 5.1837 7.0739 6.2079 7.0739 4.4226 7.94 3.5719 8.806 7.94 3.4972 9.672 8.806 9.672 2.5257 2 5.3074 2.9658 2.7938 4.1138 3.4172 3.8653 4.2638 5.7721 6.6434 6.5452 5.9131 5.8536 6.2079 4.8049 5.7789 7.6109 6.2079 5.0297 4.652 8.806 7.403 3.9701 10.2089 8.806 10.2089 2.2906 1.3817 -1.4314 -1.6539 -2.3323 -0.2339 4.7517 -1.8652 0.3254 3.6057 2.0825 3.0424 -1.4314 -0.4564 0.3254 -0.4564 -2.8652 -2.0548 1.2264 -3.3652 2.0526 -2.8652 -4.3652 2.994 -3.3652 -4.8652 -4.3652 4.6053 -4.8652 5.131 -4.3652 -5.8652 6.1282 -4.8652 -6.3652 -5.8652 6.3652 5.5146 -2.0475 0.0283 -0.7254 0.9299 0.5944 -2.7576 -3.4478 -2.5396 -2.4414 -1.5701 0.8644 1.6593 -2.2452 -4.6752 3.1679 -3.0552 -5.4852 4.4794 5.1813 -3.7452 -6.1752 6.529 -4.5552 -6.9852 -6.1752 6.9389 5.4682 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 8 8 9 9 11 18 18 19 20 21 23 24 27 27 28 29 30 31 32 33 35 28 36 10 22 10 19 16 20 21 22 23 24 25 25 29 30 31 32 33 35 34 34 36 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 838 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB80040000000000000000000000000016240000030600000058000000001F400001E04084000000C2CE5DE06BE8493080442AA03BD77D470C20C0435B20018D801BE7CC80E6632C4F53B973928E4C611D8A9879891C20EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(2-furylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(2-furanylmethyl)-4-triazolyl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(furan-2-ylmethyl)triazol-4-yl]methyl]-3-methyl-1,1-dioxo-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(furan-2-ylmethyl)-1,2,3-triazol-4-yl]methyl]-3-methyl-1,1-bis(oxidanylidene)-2-[(4-phenylphenyl)methyl]-1,2,5-thiadiazepan-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-[[1-(2-furfuryl)triazol-4-yl]methyl]-1,1-diketo-3-methyl-2-(4-phenylbenzyl)-1,2,5-thiadiazepan-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H27N5O4S/c1-20-26(32)29(17-24-18-30(28-27-24)19-25-8-5-14-35-25)13-15-36(33,34)31(20)16-21-9-11-23(12-10-21)22-6-3-2-4-7-22/h2-12,14,18,20H,13,15-17,19H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZNDVDSLFWZYCNH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.17837553 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H27N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3)CC4=CN(N=N4)CC5=CC=CO5 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1C(=O)N(CCS(=O)(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3)CC4=CN(N=N4)CC5=CC=CO5 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 110 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.17837553 36 1 0 1 0 0 0 0 1 -1