6537430 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 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 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 5 5 6 7 8 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 24 24 24 25 27 28 28 29 30 31 32 35 35 35 36 38 38 38 39 20 24 30 33 32 34 22 26 47 26 27 14 38 36 37 39 20 22 23 21 27 44 29 31 34 33 35 36 18 33 37 51 34 55 56 21 40 22 41 25 26 25 42 43 28 29 30 45 31 46 32 48 39 49 50 37 52 53 54 57 1 1 1 1 1 1 2 1 1 2 2 1 1 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 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 20 1 12 21 40 1 1 21 13 20 22 41 1 1 14 -1 8 29 31 27 2 1 28 25 45 30 46 2 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 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 8.9282 5.4641 15.5055 11.5082 9.7942 8.0622 12.7354 11.953 3.732 2 6.3301 9.7942 11.5082 12.9195 14.9226 4.5981 3.732 2.866 16.6952 9.7942 10.8025 10.8025 8.9282 8.0622 8.0622 8.9282 12.4746 7.1962 13.1803 6.3301 14.1467 14.507 4.5981 15.7624 5.4641 3.732 2.866 11.6922 5.4641 10.0125 10.5635 7.4516 7.8501 11.3465 7.1962 6.3301 9.7942 14.1704 6.0747 5.6762 2.3291 11.0937 11.5305 12.2907 17.1778 16.7909 4.9272 -0.634 1.366 -0.1631 1.5787 2.866 2.866 0.3755 -2.5206 -1.634 -0.634 -2.134 0.866 -0.8467 -2.2638 -1.6725 -0.134 1.366 0.866 -1.4899 -0.134 -0.1381 0.8702 1.366 -0.134 0.866 2.366 -0.5898 1.366 -1.2984 0.866 -1.0416 -0.1087 0.866 -1.1296 -0.634 -0.634 -0.134 -3.486 -1.634 -0.9555 -0.7102 -0.0263 -0.7166 -1.4452 1.986 0.246 3.486 0.4119 -0.7416 -0.0514 1.176 -3.3243 -4.0846 -3.6477 -1.1007 -2.1024 -1.944 8 8 8 8 8 8 8 8 8 6 5 8 8 3 3 15 15 16 16 17 17 18 20 21 31 36 32 34 31 34 33 36 18 33 37 40 13 32 37 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1240 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BFC00600000000000000000000000580160000000204000000000100000018000001E041C0800000C28E5D606A39913FA1208AC032DF2FC0010F0A9610A391B0895B820588A649820CC21141000001602B091200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methoxyimino-acetyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]vinyl]-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 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-methoxyimino-1-oxoethyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]thio]ethenyl]-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 2021.10.14 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(<I>E</I>)-2-[[5,6-dioxo-4-(2-oxoethyl)-1<I>H</I>-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-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 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(E)-2-[[5,6-dioxo-4-(2-oxoethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-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 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methoxyimino-ethanoyl]amino]-3-[(E)-2-[[5,6-bis(oxidanylidene)-4-(2-oxidanylideneethyl)-1H-1,2,4-triazin-3-yl]sulfanyl]ethenyl]-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 2021.10.14 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-methyloximino-acetyl]amino]-3-[(E)-2-[[5,6-diketo-4-(2-ketoethyl)-1H-1,2,4-triazin-3-yl]thio]vinyl]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H18N8O8S3/c1-36-26-10(9-7-39-19(21)22-9)13(30)23-11-15(32)28-12(18(34)35)8(6-38-17(11)28)2-5-37-20-25-24-14(31)16(33)27(20)3-4-29/h2,4-5,7,11,17H,3,6H2,1H3,(H2,21,22)(H,23,30)(H,24,31)(H,34,35)/b5-2+,26-10-/t11-,17-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WJXAHFZIHLTPFR-JLRJEBFFSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.04097308 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H18N8O8S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=CSC4=NNC(=O)C(=O)N4CC=O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)/C=C/SC4=NNC(=O)C(=O)N4CC=O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 305 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 594.04097308 39 2 2 0 2 2 0 0 1 -1