67859659 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 16 16 8 8 8 8 7 7 7 7 7 7 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 2 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 17 18 19 21 21 22 22 22 23 24 24 25 13 17 25 26 15 20 38 19 20 13 15 16 14 19 30 23 26 26 27 27 40 41 27 42 43 14 28 15 29 18 20 18 31 32 21 22 24 33 23 34 35 25 36 37 39 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 13 1 7 14 28 1 1 14 8 13 15 29 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 4.5981 11.4322 7.178 3.732 8.4053 5.4641 5.4641 7.178 10.1769 11.8063 13.4246 13.1501 5.4641 6.4724 6.4724 4.5981 3.732 3.732 8.1445 4.5981 2.866 8.8501 9.8166 2 10.5924 11.1754 12.7937 5.6824 6.2334 7.0163 3.1215 3.52 2.866 8.3415 9.111 1.4631 2 3.732 10.5587 14.0368 13.2036 13.7623 12.759 -1.5407 -2.0363 0.672 1.9593 -0.5312 1.9593 -0.0407 -1.7534 -1.0155 -0.294 0.3234 -1.3868 -1.0407 -1.0449 -0.0366 0.4593 -1.0407 -0.0407 -1.4966 1.4593 0.4593 -2.2052 -1.9483 -0.0407 -2.5793 -1.0699 -0.4525 -1.8622 -1.617 -2.352 -0.9331 -1.6234 1.0793 -2.5598 -2.7676 0.2693 -0.6607 2.5793 -3.1983 0.2251 0.9026 -1.4851 -1.8678 8 8 8 8 6 3 8 2 2 9 9 13 14 23 25 26 23 26 28 8 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 751 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371E073B800600000000000000000000000580160000000200000000000100000018000001E04100800000C28C5D604A19913C81208AC0325F27C0000F0A9610A38080895B820488A641820C521141000001602B091200000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[[2-(2-guanidinothiazol-4-yl)acetyl]amino]-8-oxo-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[[2-[2-(diaminomethylideneamino)-4-thiazolyl]-1-oxoethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>R</I>)-7-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[2-[2-[bis(azanyl)methylideneamino]-1,3-thiazol-4-yl]ethanoylamino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6R)-7-[[2-(2-guanidinothiazol-4-yl)acetyl]amino]-8-keto-3-vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16N6O4S2/c1-2-6-4-26-12-9(11(23)21(12)10(6)13(24)25)19-8(22)3-7-5-27-15(18-7)20-14(16)17/h2,5,9,12H,1,3-4H2,(H,19,22)(H,24,25)(H4,16,17,18,20)/t9?,12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADOSUHWVMDGLTM-FFFFSGIJSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.06744536 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H16N6O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2C(C(C2=O)NC(=O)CC3=CSC(=N3)N=C(N)N)SC1)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CC1=C(N2[C@@H](C(C2=O)NC(=O)CC3=CSC(=N3)N=C(N)N)SC1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 218 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 408.06744536 27 2 1 1 0 0 0 0 1 -1