23663400 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 16 11 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 1 6 -1 1 1 1 1 2 5 6 7 8 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 15 15 17 17 18 18 18 20 20 21 3 4 12 13 6 16 19 19 13 14 16 10 17 20 11 21 14 17 18 15 22 19 23 16 24 25 26 27 28 29 30 21 31 32 2 2 1 1 7 2 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 12 1 17 14 18 2 1 13 1 8 15 22 1 1 14 8 19 12 23 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 4.665 4.6139 4.356 5.474 2 4.3049 5.9521 3.7139 6.9753 7.8414 8.5845 5.2528 3.7139 4.665 2.7056 2.7056 6.0618 6.0618 4.974 7.1832 8.1778 3.5827 4.2266 2.7074 2.0856 5.6158 6.4085 6.4262 6.5634 5.6974 6.7684 8.4878 1.6561 -2.6072 2.6072 2.2439 -0.3656 -1.6561 -1.1209 0.3471 0.6661 0.1661 0.8352 0.8471 1.3471 0.0381 1.3512 0.343 0.2593 1.4349 -0.913 1.6442 1.7487 2.1869 -0.4003 1.9712 1.3521 -0.1714 -0.2547 0.9333 1.7993 1.9365 2.105 2.2857 8 8 8 8 6 6 6 8 9 9 10 11 12 13 14 20 10 20 11 21 18 22 19 21 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 579 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B820400000000000000000000000580162C00000000000000580000000018000001E04080000000C28C5C204AE881308000AAA0011B75C7048040451921018400198300002401820C020140000040600B000002400000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(1-triazolylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2<I>S</I>,3<I>S</I>,5<I>R</I>)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4&lambda;<SUP>6</SUP>-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S,3S,5R)-3-methyl-4,4,7-trioxo-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S,3S,5R)-3-methyl-4,4,7-tris(oxidanylidene)-3-(1,2,3-triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 sodium;(2S,3S,5R)-4,4,7-triketo-3-methyl-3-(triazol-1-ylmethyl)-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H12N4O5S.Na/c1-10(5-13-3-2-11-12-13)8(9(16)17)14-6(15)4-7(14)20(10,18)19;/h2-3,7-8H,4-5H2,1H3,(H,16,17);/q;+1/p-1/t7-,8+,10+;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RFMIKMMOLPNEDG-QVUDESDKSA-M Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.03478492 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H11N4NaO5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])CN3C=CN=N3.[Na+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 134 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 322.03478492 21 3 3 0 0 0 0 0 2 -1