40240 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 16 16 16 9 9 9 8 8 8 8 7 7 7 7 7 7 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 2 2 3 3 4 5 6 7 8 8 9 10 11 11 11 12 12 12 13 13 13 14 14 15 17 17 18 18 20 20 21 21 22 22 23 23 25 26 26 29 29 29 17 22 23 27 26 28 28 28 28 19 24 39 24 25 17 19 20 18 25 34 15 27 29 16 27 16 18 30 19 31 21 24 22 23 32 33 35 36 26 37 38 40 41 42 1 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 17 1 11 18 30 1 1 18 12 17 19 31 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 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 7.0468 4.4487 12.2653 13.6766 13.6795 12.2624 9.6267 6.1808 7.9128 10.854 7.9128 9.6267 2.6691 3.4782 2 2.5 7.9128 8.9211 8.9211 7.0468 6.1808 6.1808 5.3147 7.0468 10.5932 11.2988 3.5827 12.971 2.4612 8.1311 8.6821 5.5702 5.9687 9.465 5.7133 4.9162 10.7902 11.5597 6.1808 1.8548 2.3323 3.0677 -1.1476 0.3524 -1.5552 -2.9724 -1.5582 -2.9694 1.0651 2.3524 2.3524 -0.1381 0.3524 -1.3604 0.4456 1.8469 1.1888 2.0548 -0.6476 -0.6518 0.3565 0.8524 0.3524 -0.6476 0.8524 1.8524 -1.1035 -1.8121 0.8524 -2.2638 -0.5325 -1.4691 -1.2239 -0.54 -1.2302 -1.9589 1.3273 1.3273 -2.1667 -2.3745 2.9724 -0.4036 -1.139 -0.6614 8 8 8 8 8 6 5 13 13 14 14 15 17 18 15 27 16 27 16 30 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 739 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B980600000000000000000000000580160000000200000000000100000018000001F04180800000C28C5C014831807C80208AA0205D07C00001003408090054881880040824408200020141000001600B011000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-7-[[1-oxo-2-(trifluoromethylthio)ethyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>R</I>,7<I>R</I>)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-7-[[2-(trifluoromethylsulfanyl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-7-[2-(trifluoromethylsulfanyl)ethanoylamino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-8-keto-3-[[(1-methyltetrazol-5-yl)thio]methyl]-7-[[2-(trifluoromethylthio)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H13F3N6O4S3/c1-21-12(18-19-20-21)28-3-5-2-27-10-7(9(24)22(10)8(5)11(25)26)17-6(23)4-29-13(14,15)16/h7,10H,2-4H2,1H3,(H,17,23)(H,25,26)/t7-,10-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HGXLJRWXCXSEJO-GMSGAONNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.01125092 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H13F3N6O4S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CSC(F)(F)F)SC2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 206 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 470.01125092 29 2 2 0 0 0 0 0 1 -1