59000454 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 61 62 63 64 65 66 16 16 15 8 8 8 8 8 8 8 8 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 6 1 1 1 1 1 1 1 1 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 3 3 4 5 5 6 7 8 8 9 10 12 12 12 13 13 13 14 15 15 16 16 16 17 17 18 18 20 20 21 21 21 22 24 25 25 26 27 27 28 29 31 31 31 32 32 32 33 33 34 35 35 35 36 36 36 37 37 37 38 38 38 17 21 29 30 9 10 11 31 19 23 47 23 24 14 32 35 36 17 19 20 18 24 43 26 28 30 30 59 60 18 39 19 40 22 23 22 41 42 25 26 27 44 28 45 46 29 48 33 49 50 34 51 52 34 53 54 37 55 56 38 57 58 61 62 63 64 65 66 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 17 1 12 18 39 1 1 18 13 17 19 40 1 1 14 -1 8 26 28 24 2 1 33 31 53 34 54 32 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 58 59 60 61 62 63 64 65 66 4.5981 11.4322 8.2518 7.178 3.732 5.4641 8.4053 7.6229 7.991 9.2172 7.2864 5.4641 7.178 8.5893 10.1769 11.8063 5.4641 6.4724 6.4724 4.5981 3.732 3.732 4.5981 8.1445 2.866 8.8501 2 9.8166 10.5924 11.1754 8.5126 7.3621 7.8069 8.0677 8.6966 9.9257 8.4358 10.8911 5.6824 7.0454 3.1215 3.52 7.0163 2.866 1.4631 2 3.732 10.5587 9.074 8.8692 6.8007 7.0054 7.2077 8.6669 9.258 9.0533 10.1889 9.4186 12.4185 11.5853 7.8373 8.2741 9.0344 10.7294 11.4897 11.0528 2.3596 1.864 -3.8403 4.5724 5.8596 5.8596 3.3692 0.473 -4.8057 -4.1011 -3.5795 3.8596 2.1469 0.7298 2.8849 3.6064 2.8596 2.8555 3.8638 4.3596 2.8596 3.8596 5.3596 2.4038 4.3596 1.6952 3.8596 1.952 1.3211 2.8305 -2.8749 -0.4924 -2.1664 -1.201 -5.5142 -3.3954 -6.4796 -3.6563 2.0382 3.0922 2.9673 2.277 1.5484 4.9796 4.1696 3.2396 6.4796 0.7021 -3.1381 -2.3678 -0.2292 -0.9995 -2.3256 -1.0417 -5.7774 -5.0071 -2.8341 -3.0388 3.5081 4.1856 -6.318 -7.0782 -6.6413 -4.2548 -3.818 -3.0577 8 8 8 8 6 5 8 2 2 15 15 17 18 28 29 30 28 30 39 13 29 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 13 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC02600000000000000000000000580160000000200000000000100000018000001E0C140820000C28EDD606A39913D81318AC4325F27C8000F0A9610A39080895B820588A649820C521141000001602B091200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(E)-4-diethoxyphosphorylbut-2-enoxy]imino-acetyl]amino]-8-oxo-3-vinyl-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 (6R,7R)-7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-[(E)-4-diethoxyphosphorylbut-2-enoxy]imino-1-oxoethyl]amino]-3-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 2021.05.07 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>Z</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-[(<I>E</I>)-4-diethoxyphosphorylbut-2-enoxy]iminoacetyl]amino]-3-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 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(E)-4-diethoxyphosphorylbut-2-enoxy]iminoacetyl]amino]-3-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 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-[(E)-4-diethoxyphosphorylbut-2-enoxy]imino-ethanoyl]amino]-3-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 2021.05.07 (6R,7R)-7-[[(2Z)-2-(2-aminothiazol-4-yl)-2-[(E)-4-diethoxyphosphorylbut-2-enyl]oximino-acetyl]amino]-8-keto-3-vinyl-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/C22H28N5O8PS2/c1-4-13-11-37-20-16(19(29)27(20)17(13)21(30)31)25-18(28)15(14-12-38-22(23)24-14)26-33-9-7-8-10-36(32,34-5-2)35-6-3/h4,7-8,12,16,20H,1,5-6,9-11H2,2-3H3,(H2,23,24)(H,25,28)(H,30,31)/b8-7+,26-15-/t16-,20-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XCBRBYQUXUCNAQ-BFSBWMGKSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.11169221 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N5O8PS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOP(=O)(CC=CCON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)O)OCC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOP(=O)(C/C=C/CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C=C)C(=O)O)OCC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 236 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 585.11169221 38 2 2 0 2 2 0 0 1 -1