71571539 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 16 8 8 8 8 7 7 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 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 20 21 22 9 10 21 38 11 12 19 20 11 12 13 18 19 20 10 11 23 12 24 14 25 26 15 27 28 16 29 30 17 31 32 18 33 34 35 36 21 22 22 37 1 1 1 1 2 2 2 2 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 2 1 9 1 10 11 23 1 1 10 1 12 9 24 2 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 12.8196 2.5664 10.693 10.693 4.6355 4.6355 10.4143 4.9143 11.9531 11.9531 11.002 11.002 9.4143 8.9143 7.9143 7.4143 6.4143 5.9143 4.3265 4.3265 3.3754 3.3754 12.2987 12.2987 8.8316 9.5219 9.4969 8.8066 7.3316 8.0219 7.9969 7.3066 5.8316 6.5219 6.4969 5.8066 2.8738 2 -1.299 2.3868 0.461 -3.0591 3.0591 -0.461 -1.299 1.299 -0.799 -1.799 -0.49 -2.1081 -1.299 -0.433 -0.433 0.433 0.433 1.299 2.1081 0.49 1.799 0.799 -0.0225 -2.5756 -1.5111 -1.9096 -0.221 0.1776 -0.6451 -1.0436 0.6451 1.0436 0.221 -0.1776 1.5111 1.9096 0.4346 2.1346 6 6 9 10 23 24 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 569 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07338006000000000000000000012000001620000002C0000000000000000000000001E04000000000800C5C00480000300000C880021521000800000000010000801080040000012008000040000000620A001811500000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-3-[6-(2,5-dioxo-3-sulfanyl-pyrrol-1-yl)hexyl]-6-thia-3-azabicyclo[3.1.0]hexane-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-3-[6-(3-mercapto-2,5-dioxo-1-pyrrolyl)hexyl]-6-thia-3-azabicyclo[3.1.0]hexane-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1<I>R</I>,5<I>S</I>)-3-[6-(2,5-dioxo-3-sulfanylpyrrol-1-yl)hexyl]-6-thia-3-azabicyclo[3.1.0]hexane-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-3-[6-(2,5-dioxo-3-sulfanylpyrrol-1-yl)hexyl]-6-thia-3-azabicyclo[3.1.0]hexane-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-3-[6-[2,5-bis(oxidanylidene)-3-sulfanyl-pyrrol-1-yl]hexyl]-6-thia-3-azabicyclo[3.1.0]hexane-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (1R,5S)-3-[6-(2,5-diketo-3-mercapto-3-pyrrolin-1-yl)hexyl]-6-thia-3-azabicyclo[3.1.0]hexane-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O4S2/c17-9-7-8(21)12(18)15(9)5-3-1-2-4-6-16-13(19)10-11(22-10)14(16)20/h7,10-11,21H,1-6H2/t10-,11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QDYYGTYFXYQFMT-PHIMTYICSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.05514934 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C(=O)N(C1=O)CCCCCCN2C(=O)C3C(C2=O)S3)S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C(C(=O)N(C1=O)CCCCCCN2C(=O)[C@H]3[C@@H](C2=O)S3)S Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 340.05514934 22 2 2 0 0 0 0 0 1 -1