54111606 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 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 1 1 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 15 15 15 16 16 16 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 26 27 10 13 14 17 21 18 37 17 18 19 10 12 14 11 19 36 11 28 14 17 13 18 29 15 16 30 31 32 33 34 35 20 22 38 39 40 41 42 23 24 25 43 26 44 27 45 27 46 47 1 1 2 1 1 1 1 2 2 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 1 1 1 2 1 1 1 2 1 2 1 1 1 1 10 1 8 11 28 1 1 11 9 10 14 17 3 1 12 8 18 13 29 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 9.4856 7.4412 8.3954 9.1255 6.6634 10.7728 5.4103 8.5346 6.5263 8.5346 7.5263 9.4856 10.0734 7.5263 10.8824 10.8824 7.5284 9.7947 5.5859 4.8212 8.3974 3.8808 3.1161 3.7051 2.1757 2.7647 2 8.4033 9.0472 11.2469 11.384 10.518 10.518 11.384 11.2469 6.2174 9.3171 5.297 4.5123 9.0174 8.3987 7.7774 3.225 4.1793 1.7015 2.6558 1.417 0.8543 -1.4553 2.0476 -2.458 2.0512 -1.9227 -0.7731 -0.4547 0.5515 0.5453 0.5494 -0.7638 0.0453 -0.4589 0.633 -0.5425 1.5494 -1.7148 0.2113 0.8558 3.0476 0.5157 1.16 -0.4688 0.8199 -0.8089 -0.1645 1.3851 -1.2022 0.1315 0.9975 1.1346 -1.0441 -0.907 -0.0409 1.089 -3.0476 1.2533 1.3933 3.0463 3.6676 3.0489 1.7704 -0.8683 1.2194 -1.4193 -0.3754 6 3 6 8 8 8 8 8 8 10 11 12 22 22 23 24 25 26 28 17 18 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 2021.05.07 675 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000CA8C5D806B20883C00608880221D218000200006000100888018800880A603EA8953195600026B600B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-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)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(1-oxo-2-phenylethyl)amino]-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-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-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)-6-methoxycarbonyl-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-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)-6-methoxycarbonyl-3,3-dimethyl-7-oxidanylidene-6-(2-phenylethanoylamino)-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)-6-carbomethoxy-7-keto-3,3-dimethyl-6-[(2-phenylacetyl)amino]-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/C18H20N2O6S/c1-17(2)12(13(22)23)20-14(24)18(15(20)27-17,16(25)26-3)19-11(21)9-10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3,(H,19,21)(H,22,23)/t12-,15+,18?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NHMVWFKFCQZLGW-LYLHDHRRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.10420754 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H20N2O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)(C(=O)OC)NC(=O)CC3=CC=CC=C3)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(C2=O)(C(=O)OC)NC(=O)CC3=CC=CC=C3)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 2021.05.07 392.10420754 27 3 2 1 0 0 0 0 1 -1