26041 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 30 16 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 2 2 -1 3 -1 4 -1 5 -1 6 1 7 1 1 1 2 3 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 2 3 8 9 6 7 8 12 9 13 10 11 14 18 15 19 16 20 17 21 16 22 17 23 24 25 6 6 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 2 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 5.4641 6.3301 4.5981 8.0622 4.5981 8.0622 3.732 7.1962 3.732 7.1962 2.866 8.9282 2.866 8.0622 2 8.9282 2 6.6592 2.866 9.4651 2.866 8.0622 1.4631 9.4651 1.4631 -0 -0.5 -0.5 -1.5 1.5 -0.5 1 -0 -0 1 -0.5 0 1.5 1.5 -0 1 1 1.31 -1.12 -0.31 2.12 2.12 -0.31 1.31 1.31 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 11 12 13 14 15 8 12 9 13 10 11 14 15 16 17 16 17 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 183 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 00000371C07330006000000200000000000000000000000000002C580000000000000001E000001C04040000000800C152043C8192181000A0003067440082D02031022028D83838649A0820E2C09191842008608000C8C8061000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;1-oxidopyridin-1-ium-2-thiolate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;1-oxido-2-pyridin-1-iumthiolate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;1-oxidopyridin-1-ium-2-thiolate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;1-oxidopyridin-1-ium-2-thiolate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;1-oxidanidylpyridin-1-ium-2-thiolate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 zinc;1-oxidopyridin-1-ium-2-thiolate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C5H5NOS.Zn/c2*7-6-4-2-1-3-5(6)8;/h2*1-4,8H;/q;;+2/p-2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OTPSWLRZXRHDNX-UHFFFAOYSA-L Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.931862 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H8N2O2S2Zn Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 317.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=[N+](C(=C1)[S-])[O-].C1=CC=[N+](C(=C1)[S-])[O-].[Zn+2] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 52.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.931862 17 0 0 0 0 0 0 0 3 -1