58877454 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 67 67 16 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 29 -1 1 2 3 3 4 4 5 6 6 7 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 18 18 19 19 19 20 22 23 23 24 25 25 26 27 29 29 29 29 15 19 27 28 17 21 38 21 22 12 29 15 17 18 16 22 32 24 26 28 28 42 43 16 30 17 31 20 21 20 33 34 23 24 25 35 26 36 37 27 39 40 41 6 6 1 1 1 1 2 1 1 2 2 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 15 3 10 16 30 1 1 16 11 15 17 31 1 1 12 -1 9 24 22 26 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 43 8.2558 9.3906 4.5981 11.4322 7.178 3.732 5.4641 8.4053 9.295 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 9.0342 5.6824 6.2334 7.0163 3.1215 3.52 2.866 1.4631 2 3.732 10.5587 9.6534 8.5149 12.4185 11.5853 -3.8724 -4.179 0.059 -0.4366 2.2718 3.559 3.559 1.0686 -2.2793 1.559 -0.1537 -1.5708 0.5843 1.3058 0.559 0.5549 1.5632 2.059 0.559 1.559 3.059 0.1032 2.059 -0.6054 1.559 -0.3486 -0.9795 0.5299 -3.2447 -0.2624 -0.0172 -0.7522 0.6667 -0.0236 2.679 1.869 0.939 4.179 -1.5986 -3.2136 -2.906 1.2075 1.885 8 8 8 8 6 5 8 4 4 13 13 15 16 26 27 28 26 28 30 11 27 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 765 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800600000000000000000040000580160000000200000000000100000018000001E04140800000C28C5D606A19913D81208AC0325F27C0000F0A9610A39080895B820588A649820C421141000001602B091200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methanidyloxyimino-acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;holmium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-methanidyloxyimino-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;holmium 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>E</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-methanidyloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;holmium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methanidyloxyiminoacetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;holmium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-methanidyloxyimino-ethanoyl]amino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;holmium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7R)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-methanidyloximino-acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;holmium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H14N5O5S2.2Ho/c1-3-6-4-26-13-9(12(22)20(13)10(6)14(23)24)18-11(21)8(19-25-2)7-5-27-15(16)17-7;;/h3,5,9,13H,1-2,4H2,(H2,16,17)(H,18,21)(H,23,24);;/q-1;;/b19-8+;;/t9-,13-;;/m1../s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HRTHHCVTFDNSTL-BANSQSSMSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 737.90429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H14Ho2N5O5S2- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 738.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [CH2-]ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C=C)C(=O)O.[Ho].[Ho] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [CH2-]O/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.[Ho].[Ho] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 201 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 737.90429 29 2 2 0 1 1 0 0 3 -1