6536774 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 16 16 9 8 8 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 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 1 1 5 -1 11 1 1 1 2 2 3 4 5 6 7 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 15 15 16 17 17 17 18 18 19 19 21 21 22 22 23 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 30 30 30 32 34 37 37 18 24 16 36 37 20 31 31 32 33 14 37 18 20 21 23 25 26 27 19 32 48 33 57 58 34 35 36 35 36 61 62 19 38 20 39 22 31 24 28 29 40 41 42 43 30 44 45 33 46 47 49 50 51 29 52 53 54 55 56 34 35 59 60 1 1 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 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 1 11 23 25 26 27 3 1 18 1 10 19 38 1 1 19 12 18 20 39 1 1 14 -1 9 34 35 32 2 1 28 22 52 29 53 23 2 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 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 9.4651 16.2993 12.9348 12.0451 10.3312 8.5991 13.2724 3.403 12.4899 10.3312 5.135 12.0451 2.5369 13.4564 15.0439 15.4595 16.6734 10.3312 11.3394 11.3394 9.4651 8.5991 6.001 8.5991 4.635 4.269 5.635 7.7331 6.8671 5.135 9.4651 13.0116 3.403 13.7172 14.6837 16.0425 12.2291 10.5495 11.1004 6.3996 5.6025 7.9885 8.3871 4.1601 4.1601 3.8705 4.6675 11.8834 5.0981 5.945 6.172 7.7331 6.8671 5.672 5.445 4.5981 2 2.5369 11.6678 11.8725 17.2855 16.4524 0.0303 -0.4653 -3.5303 2.243 3.5303 3.5303 1.0398 2.5303 -1.8564 1.5303 1.5303 -0.1824 1.0303 -1.5995 0.5555 -1.0082 1.277 0.5303 0.5262 1.5345 2.0303 1.5303 2.0303 0.5303 2.3963 1.0303 0.6643 2.0303 1.5303 3.2624 3.0303 0.0744 1.5303 -0.6341 -0.3773 0.5012 -2.8217 -0.2912 -0.0459 2.5053 2.5053 0.638 -0.0523 2.7949 1.9978 0.5554 0.5554 -0.7809 0.3543 0.1273 0.9743 2.6503 0.9103 2.9524 3.7993 3.5724 1.3403 0.4103 -2.5586 -3.3289 1.1788 1.8563 8 8 3 8 8 8 6 5 2 2 11 15 15 16 18 19 16 36 27 35 36 35 38 12 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1040 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 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 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BF900600000000000000000000000580160000000200000000000100000018000001F04144000000C28C5C306831807D81008AC0327F27C0080D0096000B9090881A800488A4C08204120141000001602B881020000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[(E)-3-[(2-amino-2-oxo-ethyl)-ethyl-methyl-ammonio]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[(E)-3-[(2-amino-2-oxoethyl)-ethyl-methylammonio]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>R</I>,7<I>R</I>)-3-[(<I>E</I>)-3-[(2-amino-2-oxoethyl)-ethyl-methylazaniumyl]prop-1-enyl]-7-[[(2<I>Z</I>)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[(E)-3-[(2-amino-2-oxoethyl)-ethyl-methylazaniumyl]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethoxyimino)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[(E)-3-[(2-azanyl-2-oxidanylidene-ethyl)-ethyl-methyl-azaniumyl]prop-1-enyl]-7-[[(2Z)-2-(5-azanyl-1,2,4-thiadiazol-3-yl)-2-(fluoranylmethoxyimino)ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-3-[(E)-3-[(2-amino-2-keto-ethyl)-ethyl-methyl-ammonio]prop-1-enyl]-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(fluoromethyloximino)acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H25FN8O6S2/c1-3-29(2,7-11(22)30)6-4-5-10-8-36-18-13(17(32)28(18)14(10)19(33)34)24-16(31)12(26-35-9-21)15-25-20(23)37-27-15/h4-5,13,18H,3,6-9H2,1-2H3,(H5-,22,23,24,25,27,30,31,33,34)/b5-4+,26-12-/t13-,18-,29?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XAKKNLNAJBNLPC-MAYKBZFQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 556.13225106 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H25FN8O6S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 556.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+](C)(CC=CC1=C(N2C(C(C2=O)NC(=O)C(=NOCF)C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC[N+](C)(C/C=C/C1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\OCF)/C3=NSC(=N3)N)SC1)C(=O)[O-])CC(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 260 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 556.13225106 37 3 2 1 2 2 0 0 1 -1