57304727 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 16 16 16 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 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 1 1 1 1 2 2 3 3 4 4 5 6 6 7 8 9 10 11 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 23 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 32 33 35 37 38 38 38 40 20 28 29 34 35 36 14 23 22 31 53 30 31 37 39 40 20 22 26 21 30 50 32 33 36 34 37 38 18 34 39 58 36 40 59 21 41 22 42 24 25 43 25 44 45 46 47 27 31 28 29 48 49 51 52 32 33 35 54 39 55 56 57 60 1 1 1 1 1 1 1 1 2 1 1 2 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 20 1 21 12 41 2 1 21 13 20 22 42 1 1 14 -1 4 32 30 33 3 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 8.0622 5.4641 14.6395 12.7591 10.6421 7.1962 11.8694 8.9282 2 2 17.5405 8.9282 10.6421 12.0534 14.0566 3.732 4.5981 3.732 15.8292 8.9282 9.9365 9.9365 12.4983 11.7897 12.7551 8.0622 7.1962 7.1962 6.3301 11.6086 8.0622 12.3142 13.2807 4.5981 13.641 14.8963 2.866 3.732 2.866 16.6076 9.1465 9.6975 13.1183 11.2826 11.5266 12.6998 13.3729 6.5856 6.9841 10.4804 6.7287 5.9316 7.1962 13.3044 3.112 3.732 4.352 3.732 15.9249 16.5119 0.0751 1.5751 0.546 -2.2633 2.2878 3.5751 1.0846 3.5751 1.5751 3.5751 -0.5133 1.5751 -0.1376 -1.5547 -0.9634 1.5751 3.0751 3.5751 -0.7808 0.5751 0.571 1.5793 -3.2287 -3.9343 -4.1951 2.0751 1.5751 0.5751 2.0751 0.1192 3.0751 -0.5893 -0.3325 2.0751 0.6004 -0.4205 2.0751 0.5751 3.0751 -0.153 -0.2464 -0.0011 -3.2299 -3.5776 -4.4957 -4.8126 -4.1424 0.6828 -0.0075 -0.7361 2.5501 2.5501 4.1951 1.121 0.5751 -0.0449 0.5751 4.1951 -1.3933 0.4595 8 8 1 8 8 8 8 8 8 8 5 5 8 8 3 3 14 15 15 16 16 17 17 18 20 21 33 37 35 36 32 33 36 34 37 18 34 39 41 13 35 39 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1250 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC00600000000000000000001800580160000000204000000000100000018000001E041C0800000C3CE5D606A39913FA1208AC0305F2FC0010F0A9610A39130895B8205882649820CC21141000081702B011200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6S,7R)-7-[[2-(cyclopropoxyimino)-2-(2-formamidothiazol-4-yl)acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-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 2021.05.07 (6S,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-4-thiazolyl)-1-oxoethyl]amino]-3-[[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)thio]methyl]-8-oxo-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 2021.05.07 (6<I>S</I>,7<I>R</I>)-7-[[2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methyl-5,6-dioxo-1<I>H</I>-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-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 2021.05.07 (6S,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(4-methyl-5,6-dioxo-1H-1,2,4-triazin-3-yl)sulfanylmethyl]-8-oxo-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 2021.05.07 (6S,7R)-7-[[2-cyclopropyloxyimino-2-(2-formamido-1,3-thiazol-4-yl)ethanoyl]amino]-3-[[4-methyl-5,6-bis(oxidanylidene)-1H-1,2,4-triazin-3-yl]sulfanylmethyl]-8-oxidanylidene-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 2021.05.07 (6S,7R)-7-[[2-cyclopropyloximino-2-(2-formamidothiazol-4-yl)acetyl]amino]-3-[[(5,6-diketo-4-methyl-1H-1,2,4-triazin-3-yl)thio]methyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H20N8O8S3/c1-28-17(34)15(32)25-26-21(28)40-5-8-4-38-18-12(16(33)29(18)13(8)19(35)36)24-14(31)11(27-37-9-2-3-9)10-6-39-20(23-10)22-7-30/h6-7,9,12,18H,2-5H2,1H3,(H,24,31)(H,25,32)(H,35,36)(H,22,23,30)/t12-,18+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OSLFXGUFXVUBQK-XIKOKIGWSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.05662315 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H20N8O8S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)C(=O)NN=C1SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC4CC4)C5=CSC(=N5)NC=O)SC2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C(=O)C(=O)NN=C1SCC2=C(N3[C@H]([C@@H](C3=O)NC(=O)C(=NOC4CC4)C5=CSC(=N5)NC=O)SC2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 291 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 608.05662315 40 2 2 0 1 0 1 0 1 -1