66509067 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 20 21 21 22 23 23 24 25 13 17 25 26 15 19 35 19 20 10 37 13 15 16 14 20 29 22 24 26 26 38 39 14 27 15 28 18 19 18 30 31 21 22 23 32 24 33 34 25 36 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 13 1 8 14 27 1 1 14 9 15 13 28 2 1 10 -1 7 22 20 24 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 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 5.6824 6.2334 7.0163 3.1215 3.52 2.866 1.4631 2 3.732 10.5587 9.1333 12.4185 11.5853 -0.5915 -1.0871 1.6212 2.9085 2.9085 0.418 -2.9299 0.9085 -0.8042 -2.2214 -0.0663 0.6552 -0.0915 -0.0957 0.9126 1.4085 -0.0915 0.9085 2.4085 -0.5474 1.4085 -1.256 0.9085 -0.9991 -1.63 -0.1207 -0.913 -0.6678 -1.4028 0.0161 -0.6741 2.0285 1.2185 0.2885 3.5285 -2.2491 -3.5285 0.5569 1.2344 8 8 8 8 6 6 8 2 2 11 11 13 14 24 25 26 24 26 27 9 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B800600000000000000000000000580160000000200000000000100000018000001E04140800000C28C5D604A19913D81208AC0325F27C0000F0A9610A39080895B820588A649820C421141000001602B091200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R,7S)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroxyimino-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,7S)-7-[[(2E)-2-(2-amino-4-thiazolyl)-2-hydroxyimino-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>S</I>)-7-[[(2<I>E</I>)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]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,7S)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]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,7S)-7-[[(2E)-2-(2-azanyl-1,3-thiazol-4-yl)-2-hydroxyimino-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,7S)-7-[[(2E)-2-(2-aminothiazol-4-yl)-2-hydroximino-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/C14H13N5O5S2/c1-2-5-3-25-12-8(11(21)19(12)9(5)13(22)23)17-10(20)7(18-24)6-4-26-14(15)16-6/h2,4,8,12,24H,1,3H2,(H2,15,16)(H,17,20)(H,22,23)/b18-7+/t8-,12+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTXOFQZKPXMALH-ZPDFADLTSA-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 2021.05.07 395.03581088 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H13N5O5S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2C(C(C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2[C@@H]([C@H](C2=O)NC(=O)/C(=N/O)/C3=CSC(=N3)N)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 212 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 395.03581088 26 2 2 0 1 1 0 0 1 -1