9834591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 6 6 7 8 8 8 9 9 9 9 10 10 11 11 12 12 13 13 2 3 10 13 14 23 14 15 24 15 12 21 22 10 11 12 16 11 17 14 18 13 15 19 20 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 10 11 12 16 1 1 10 1 11 9 17 2 1 11 9 14 10 18 2 1 12 8 13 9 15 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 4.2242 3.4151 4.5332 7.5418 7.5418 2.5016 3.5197 4.5332 5.1752 5.1752 6.0418 4.2242 3.6364 7.0418 3.4151 5.5208 5.5208 6.2021 3.1756 3.1756 5.1396 4.1183 8.1618 2 -1.1246 -1.7124 -2.0757 -1.1816 0.5504 0.6744 2.0757 1.4444 0.1844 -0.8156 -0.3156 0.4934 -0.3156 -0.3156 1.0812 0.9609 -1.5922 -0.9145 0.0992 -0.7305 1.5734 1.9052 -1.1816 1.0389 5 5 5 6 9 10 11 12 16 17 14 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 451 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 00000371C0623800400000000000000000001800000120000000240000000000000000000000001E04100800000D8885C00080080040020A080000900870400000000010000001800000020012208000004000041000200001BC7F111E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1<I>R</I>,4<I>S</I>,5<I>S</I>,6<I>S</I>)-4-amino-2,2-dioxo-2&lambda;<SUP>6</SUP>-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4S,5S,6S)-4-amino-2,2-dioxo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4S,5S,6S)-4-azanyl-2,2-bis(oxidanylidene)-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (1R,4S,5S,6S)-4-amino-2,2-diketo-2lambda6-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AVDUGNCTZRCAHH-MDASVERJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -4.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.01505818 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H9NO6S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.22 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(C2C(C2S1(=O)=O)C(=O)O)(C(=O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@]([C@@H]2[C@H]([C@@H]2S1(=O)=O)C(=O)O)(C(=O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 143 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 235.01505818 15 4 4 0 0 0 0 0 1 -1