67859658 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 35 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 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 17 17 18 18 18 19 20 22 22 23 23 23 24 25 25 26 45 14 18 26 27 16 21 39 20 21 14 16 17 15 20 31 24 27 27 28 28 41 42 28 43 44 15 29 16 30 19 21 19 32 33 22 23 25 34 24 35 36 26 37 38 40 1 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 14 2 8 15 29 1 1 15 9 14 16 30 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 5.7868 3.135 9.9692 5.715 2.269 6.9422 4.001 4.001 5.715 8.7138 10.3433 11.9615 11.6871 4.001 5.0093 5.0093 3.135 2.269 2.269 6.6814 3.135 1.403 7.3871 8.3535 0.5369 9.1294 9.7123 11.3306 4.2194 4.7703 5.5533 1.6584 2.0569 1.403 6.8785 7.648 0 0.5369 2.269 9.0957 12.5737 11.7405 12.2992 11.2959 6.7868 0 4.1597 3.6641 6.3724 7.6597 5.1693 7.6597 5.6597 3.947 4.685 5.4065 6.0238 4.3137 4.6597 4.6556 5.6639 6.1597 4.6597 5.6597 4.2039 7.1597 6.1597 3.4953 3.7521 5.6597 3.1212 4.6306 5.248 3.8382 4.0835 3.3485 4.7674 4.0771 6.7797 3.1407 2.9329 5.9697 5.0397 8.2797 2.5021 5.9256 6.6031 4.2154 3.8326 0 8 8 8 8 6 3 8 3 3 10 10 14 15 24 26 27 24 27 29 9 26 0 Compound Canonicalized 5 2012.11.26 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 5 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 00000371E073B800601000000000000000000000580160000000200000000000100000018000001E04100800000C28C5D604A19913C81208AC0325F27C0000F0A9610A38080895B820488A641820C521141000001602B091200000000000000000000000000000000000000000000000000000 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;hydrobromide 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;hydrobromide 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;hydrobromide 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;hydrobromide 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;hydrobromide 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;hydrobromide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H16N6O4S2.BrH/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);1H/t9?,12-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KCNGQUAMALRMIS-ZHWMGRLRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 487.99361 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H17BrN6O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 489.4 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.Br 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.Br 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 2021.05.07 487.99361 28 2 1 1 0 0 0 0 2 -1