68718 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 16 16 8 8 8 8 8 8 7 7 7 7 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 2 2 3 4 5 5 6 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 16 16 17 17 17 18 19 20 20 20 21 21 23 23 24 24 25 25 26 27 27 28 29 29 29 13 17 7 8 12 29 15 19 22 43 22 13 15 16 14 19 32 21 39 40 26 46 14 30 15 31 18 22 18 33 34 20 21 36 37 38 23 35 24 25 26 41 27 42 28 28 44 45 47 48 49 1 1 2 2 1 1 2 2 1 1 2 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 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 13 1 9 14 30 1 1 14 10 13 15 31 1 1 21 11 19 23 35 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 44 45 46 47 48 49 3.732 12.2948 6.312 7.5393 2.866 4.5981 12.5516 12.038 4.5981 6.312 7.7233 11.3283 4.5981 5.6064 5.6064 3.732 2.866 2.866 7.2785 2 7.9841 3.732 8.9506 9.6562 9.2114 10.6227 10.1778 10.8835 13.2612 4.8164 5.3673 6.1503 2.2554 2.654 7.3849 2.31 1.4631 1.69 8.1608 7.1241 9.4945 8.7739 2.866 10.3395 11.4827 11.1666 13.4205 13.8604 13.102 -0.9212 -2.2323 1.2914 0.0883 2.5788 2.5788 -3.1988 -1.2658 0.5788 -1.134 -2.5511 -2.4891 -0.4212 -0.4254 0.5829 1.0788 -0.4212 0.5788 -0.8771 1.0788 -1.5857 2.0788 -1.3288 -2.0374 -0.3635 -1.7806 -0.1066 -0.8152 -1.9755 -1.2427 -0.9975 -1.7325 -0.3136 -1.0039 -1.7449 1.6157 1.3888 0.5418 -2.9904 -2.7103 -2.6359 0.0759 3.1988 0.4919 -0.6559 -3.0877 -2.5747 -1.8162 -1.3763 6 5 5 8 8 8 8 8 8 13 14 21 23 23 24 25 26 27 30 10 11 24 25 26 27 28 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 853 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB800600000000000000000000000580000000000304000000000100000010000001E04104800000C28C5D804B2C883C0020A880225D258708200006002100888818864C80A643AA095B1943000609600B8D9071889809E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-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-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]-1-oxoethyl]amino]-3-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 2021.10.14 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>R</I>)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-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-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-3-methyl-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-[[(2R)-2-azanyl-2-[3-(methylsulfonylamino)phenyl]ethanoyl]amino]-3-methyl-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-[[(2R)-2-amino-2-[3-(methanesulfonamido)phenyl]acetyl]amino]-8-keto-3-methyl-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/C17H20N4O6S2/c1-8-7-28-16-12(15(23)21(16)13(8)17(24)25)19-14(22)11(18)9-4-3-5-10(6-9)20-29(2,26)27/h3-6,11-12,16,20H,7,18H2,1-2H3,(H,19,22)(H,24,25)/t11-,12-,16-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OFKRKCHCYWQZLY-XHBSWPGZSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.08242672 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C17H20N4O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC(=CC=C3)NS(=O)(=O)C)N)SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CC(=CC=C3)NS(=O)(=O)C)N)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 193 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.08242672 29 3 3 0 0 0 0 0 1 -1