65755 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 16 16 16 8 8 8 8 7 7 7 7 7 7 7 7 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 2 2 3 3 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 12 12 13 13 15 16 16 17 17 19 19 20 20 21 21 22 22 24 25 25 27 28 16 21 22 26 26 28 18 23 38 23 24 16 18 19 17 24 33 11 25 27 14 15 26 14 27 28 17 29 18 30 20 23 21 22 31 32 34 35 25 36 37 39 40 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 1 8 17 29 1 1 17 9 16 18 30 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 7.0468 4.4487 3.4782 9.6267 6.1808 7.9128 10.854 7.9128 9.6267 12.2653 13.0412 2.6691 13.6241 13.8809 2 7.9128 8.9211 8.9211 7.0468 6.1808 6.1808 5.3147 7.0468 10.5932 11.2988 3.5827 12.6256 2.5 8.1311 8.6821 5.5702 5.9687 9.465 5.7133 4.9162 10.7902 11.5597 6.1808 12.289 2.2478 -1.5407 -0.0407 1.4538 0.672 1.9593 1.9593 -0.5312 -0.0407 -1.7534 -1.9483 -2.5793 0.0525 -1.0699 -2.0363 0.7957 -1.0407 -1.0449 -0.0366 0.4593 -0.0407 -1.0407 0.4593 1.4593 -1.4966 -2.2052 0.4593 -1.0155 1.6617 -1.8622 -1.617 -0.9331 -1.6234 -2.352 0.9342 0.9342 -2.5598 -2.7676 2.5793 -0.4948 2.2281 8 8 8 8 8 8 8 8 8 8 6 5 3 3 10 10 11 12 12 13 13 15 16 17 26 28 11 27 14 15 26 14 27 28 29 9 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 709 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073F800600000000000000000000000580162C0000020000000000010000001E000001E04180800000C28C5C004851807C80208AE0205D17C00100103508090154881880040824408200820141000001602B011000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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 2021.10.14 (6R,7R)-8-oxo-7-[[1-oxo-2-(1-tetrazolyl)ethyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-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 2021.10.14 (6<I>R</I>,7<I>R</I>)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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 2021.10.14 (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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 2021.10.14 (6R,7R)-8-oxidanylidene-7-[2-(1,2,3,4-tetrazol-1-yl)ethanoylamino]-3-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-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 2021.10.14 (6R,7R)-8-keto-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-[(1,3,4-thiadiazol-2-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C13H12N8O4S3/c22-7(1-20-4-14-18-19-20)16-8-10(23)21-9(12(24)25)6(2-26-11(8)21)3-27-13-17-15-5-28-13/h4-5,8,11H,1-3H2,(H,16,22)(H,24,25)/t8-,11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DZMVCVMFETWNIU-LDYMZIIASA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.01436441 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12N8O4S3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=C(N2C(S1)C(C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 235 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 440.01436441 28 2 2 0 0 0 0 0 1 -1