70634319 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 16 16 8 8 8 8 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 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 12 12 14 14 14 15 15 15 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 9 12 10 18 13 16 38 16 17 9 11 13 10 17 34 10 26 13 12 16 27 14 15 28 29 30 31 32 33 19 35 36 37 20 39 40 21 22 23 41 24 42 25 43 25 44 45 1 1 1 1 2 1 1 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 2 1 1 1 2 1 2 1 1 1 1 9 1 7 10 26 1 1 10 2 9 8 13 2 1 11 7 16 12 27 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 8.454 6.4967 5.789 8.0939 9.7412 5.4982 7.5029 5.4946 7.5029 6.4946 8.454 9.0418 6.4946 9.8508 9.8508 8.763 4.9964 7.3638 3.9964 3.4982 2.4982 4 2 3.5018 2.5018 7.3717 8.0156 10.2152 10.3524 9.4864 9.4864 10.3524 10.2152 5.1836 7.6726 7.9013 7.0549 8.2855 3.4134 4.1028 2.1871 4.62 1.38 3.8129 2.1929 0.3672 1.0623 -1.6545 -2.945 -2.4098 1.7964 -0.9418 0.0644 0.0582 0.0624 -1.2508 -0.4418 -0.9459 0.146 -1.0296 -2.2019 0.9315 1.5606 0.9335 1.8006 1.8026 2.6656 2.6697 3.5326 3.5347 0.898 -1.6892 -0.3556 0.5104 0.6476 -1.5312 -1.394 -0.528 -0.4719 1.023 1.8695 2.0981 -3.5347 0.7227 0.3227 1.2663 2.6643 2.6709 4.0689 4.0722 6 5 6 8 8 8 8 8 8 9 10 11 20 20 21 22 23 24 26 8 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 591 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800600000000000000000000000580160000000300000000580000000010000001E04100800000C28C5D804B20883C00208880221D218000200006000100888018800880A603AA09531946000249600B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6S)-3,3-dimethyl-6-methylsulfanyl-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,6S)-3,3-dimethyl-6-(methylthio)-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<I>S</I>)-3,3-dimethyl-6-methylsulfanyl-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,6S)-3,3-dimethyl-6-methylsulfanyl-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,6S)-3,3-dimethyl-6-methylsulfanyl-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,6S)-7-keto-3,3-dimethyl-6-(methylthio)-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/C17H20N2O4S2/c1-16(2)12(13(21)22)19-14(23)17(24-3,15(19)25-16)18-11(20)9-10-7-5-4-6-8-10/h4-8,12,15H,9H2,1-3H3,(H,18,20)(H,21,22)/t12-,15+,17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZPLJFETVLCNDHC-MJEQTWJJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.08644947 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H20N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)(NC(=O)CC3=CC=CC=C3)SC)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)(NC(=O)CC3=CC=CC=C3)SC)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 380.08644947 25 3 3 0 0 0 0 0 1 -1