71392 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 8 8 8 8 7 7 7 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 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 14 14 14 15 15 15 17 18 18 19 19 20 20 20 21 21 22 22 22 23 23 24 9 10 13 16 36 16 17 9 11 13 12 17 34 18 39 40 12 25 11 14 15 16 26 13 27 28 29 30 31 32 33 18 19 35 20 21 23 37 38 22 41 24 42 43 24 44 45 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 2 1 1 1 1 1 1 1 1 2 1 1 9 1 6 12 25 1 1 11 6 16 10 26 2 1 12 7 9 13 27 1 1 18 8 17 19 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 9.2365 6.5715 8.8764 10.5236 5.3442 8.2854 6.5715 5.1602 8.2854 9.8242 9.2365 7.2771 7.2771 10.6333 10.6333 9.5455 5.605 4.8994 3.9329 3.6721 3.2273 2.2608 2.7056 2 8.1542 8.7981 6.7041 10.9977 11.1349 10.2688 10.2688 11.1349 10.9977 6.7332 4.4619 9.0679 3.7249 4.2896 4.7227 5.7594 3.389 2.208 1.6433 2.544 1.4008 0.8209 -1.2008 -2.4913 -1.9561 0.0024 -0.4881 1.2246 2.6417 0.5119 0.0119 -0.7971 0.516 -0.4923 0.5997 -0.5759 -1.7482 0.9677 1.6763 1.4195 0.4541 2.128 1.8712 0.1972 0.9058 1.3517 -1.2356 0.2793 0.0981 0.9641 1.1012 -1.0775 -0.9403 -0.0743 1.8231 2.1156 -3.081 -0.1637 0.3988 3.081 2.8009 2.7266 2.4889 1.9265 -0.4013 0.7466 6 6 5 5 9 11 12 18 25 16 7 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 658 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B3800400000000000000000000000580160000000200000000580000000000000001E04100800000C28C5C004820803C00208880221D2180080000060001008088188000802401A208120144000049600B800021800000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-yl-acetyl]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 2021.10.14 (2S,5R,6R)-6-[[(2R)-2-amino-2-(1-cyclohexa-1,4-dienyl)-1-oxoethyl]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 2021.10.14 (2<I>S</I>,5<I>R</I>,6<I>R</I>)-6-[[(2<I>R</I>)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]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 2021.10.14 (2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]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 2021.10.14 (2S,5R,6R)-6-[[(2R)-2-azanyl-2-cyclohexa-1,4-dien-1-yl-ethanoyl]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 2021.10.14 (2S,5R,6R)-6-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-yl-acetyl]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 2021.10.14 InChI=1S/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 RPBAFSBGYDKNRG-NJBDSQKTSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.12527733 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H21N3O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CCC=CC3)N)C(=O)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)C(=O)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 138 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 351.12527733 24 4 4 0 0 0 0 0 1 -1