56606114 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 53 16 8 8 8 8 8 8 7 7 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 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 16 16 16 17 17 17 19 20 20 20 21 21 23 23 24 24 25 25 26 26 27 28 28 28 11 12 15 18 40 18 19 22 28 22 11 13 15 14 19 38 14 29 13 16 17 18 30 15 31 32 33 34 35 36 37 20 21 22 39 23 24 25 41 26 42 27 43 27 44 45 46 47 1 1 1 2 1 1 2 2 1 1 2 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 1 1 1 2 1 2 1 1 1 1 1 1 11 2 9 14 29 1 1 13 9 18 12 30 2 1 14 10 11 15 31 1 1 20 19 21 22 39 3 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 4.0097 9.2365 6.5715 8.8764 10.5236 5.3442 4.4545 6.1266 8.2854 6.5715 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 3.9329 5.1602 3.6721 3.2273 2.7056 2.2608 2 4.7153 8.1542 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 4.7377 9.0679 4.1096 3.389 2.544 1.8233 1.4008 5.2767 5.072 4.0526 -0.1507 -2.1724 -3.463 -2.9277 -0.9692 2.3786 1.9269 -1.4597 0.253 -0.4597 -0.9597 -1.7687 -0.4556 -1.4639 -0.3719 -1.5475 -2.7198 -0.0039 0.7047 0.4479 1.6701 -0.5175 1.1564 -0.7744 0.8996 -0.0658 3.344 0.3801 -2.2072 -0.6923 -0.8735 -0.0075 0.1296 -2.0491 -1.9119 -1.0459 0.8515 0.1062 -4.0526 -0.9568 1.755 -1.3729 1.3389 -0.225 3.0809 3.8512 6 6 5 3 8 8 8 8 8 8 11 13 14 20 21 21 23 24 25 26 29 18 10 22 23 24 25 26 27 27 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 681 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400200000000000000000000580160000000300000000580000000010000001E04300800000D28C5D806B20883C00608880221D218000200006000100888818800880A603EA8953194600026F601B8880798C8E08E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6R)-6-[[3-(iodomethoxy)-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6R)-6-[[3-(iodomethoxy)-1,3-dioxo-2-phenylpropyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[3-(iodomethoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6R)-6-[[3-(iodomethoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6R)-6-[[3-(iodanylmethoxy)-3-oxidanylidene-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6R)-6-[[3-(iodomethoxy)-3-keto-2-phenyl-propanoyl]amino]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H19IN2O6S/c1-18(2)12(16(24)25)21-14(23)11(15(21)28-18)20-13(22)10(17(26)27-8-19)9-6-4-3-5-7-9/h3-7,10-12,15H,8H2,1-2H3,(H,20,22)(H,24,25)/t10?,11-,12+,15-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HDGWZCNCZYCNQM-UKAJUAJCSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.00086 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H19IN2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCI)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCI)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 518.00086 28 4 3 1 0 0 0 0 1 -1