70635444 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 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 1 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 12 13 13 15 15 15 16 16 16 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 10 13 11 19 14 17 40 17 18 10 12 14 11 18 35 20 41 42 11 27 14 13 17 28 15 16 29 30 31 32 33 34 20 36 37 38 21 39 22 23 24 43 25 44 26 45 26 46 47 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 1 1 2 1 1 1 2 1 2 1 1 1 1 10 1 7 11 27 1 1 11 2 10 8 14 2 1 12 7 17 13 28 2 1 20 9 18 21 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 8.454 6.4967 5.789 8.0939 9.7412 5.4982 7.5029 5.4946 3.4947 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 3.3764 8.2855 2.8747 3.8036 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 0.0685 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 0.9348 -3.5347 0.0698 -0.4691 1.2663 2.6643 2.6709 4.0689 4.0722 6 6 6 3 8 8 8 8 8 8 10 11 12 20 21 21 22 23 24 25 27 2 17 9 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 622 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 3 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 00000371E07B3800400000000000000000000000580160000000300000000580000000010000001E04100800000C2CC5D806B20883C00608880221D21802820000600010088881C804890A603AA09535956000649600B888071888808E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6S)-6-[(2-amino-2-phenyl-acetyl)amino]-6-methoxy-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,6S)-6-[(2-amino-1-oxo-2-phenylethyl)amino]-6-methoxy-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>S</I>)-6-[(2-amino-2-phenylacetyl)amino]-6-methoxy-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,6S)-6-[(2-amino-2-phenylacetyl)amino]-6-methoxy-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,6S)-6-[(2-azanyl-2-phenyl-ethanoyl)amino]-6-methoxy-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,6S)-6-[(2-amino-2-phenyl-acetyl)amino]-7-keto-6-methoxy-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/C17H21N3O5S/c1-16(2)11(13(22)23)20-14(24)17(25-3,15(20)26-16)19-12(21)10(18)9-7-5-4-6-8-9/h4-8,10-11,15H,18H2,1-3H3,(H,19,21)(H,22,23)/t10?,11-,15+,17-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPVHMXMIVFGMQQ-XVHYVJIESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.12019195 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H21N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.4 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)N)OC)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)C(C3=CC=CC=C3)N)OC)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 147 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 379.12019195 26 4 3 1 0 0 0 0 1 -1