6410757 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 8 8 8 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 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 1 1 1 2 2 3 4 4 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 22 23 25 25 26 26 27 27 28 28 29 30 30 31 31 33 34 34 34 35 35 36 36 36 16 21 22 29 18 24 47 23 24 32 54 34 61 35 62 16 18 19 17 23 41 25 45 46 14 29 15 53 33 17 37 18 38 20 24 21 22 39 40 42 43 25 26 44 27 28 30 48 31 49 33 32 50 32 51 52 35 36 55 56 57 58 59 60 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 1 10 17 37 1 1 17 11 16 18 38 1 1 25 12 23 26 44 1 1 34 8 35 36 55 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 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 5.6634 3.0653 8.2433 4.7974 9.4706 6.5294 13.7813 5.8104 8.4084 6.5294 8.2433 9.6546 1.2857 0.6166 1.1166 6.5294 7.5377 7.5377 5.6634 4.7974 4.7974 3.9313 9.2098 5.6634 9.9154 10.8819 11.1427 11.5876 2.1993 12.1092 12.554 12.8148 2.0948 6.6764 7.5424 6.6764 6.7477 7.2987 4.1868 4.5853 8.0816 4.3299 3.5328 9.3162 10.0921 9.0554 4.7974 10.7052 11.4259 12.2709 12.9915 2.5555 0 14.2188 6.6764 7.9409 7.1439 6.0564 6.6764 7.2964 5.2734 8.9454 2.0691 3.5691 4.2818 5.5691 3.0786 5.5691 2.432 10.3104 9.8104 3.5691 1.8564 0.4393 3.6624 4.4055 5.2716 2.5691 2.565 3.5733 4.0691 3.5691 2.5691 4.0691 2.1133 5.0691 1.4047 1.6615 2.6269 0.953 4.0691 2.8838 1.2098 2.1752 5.0636 9.8104 10.3104 8.8104 1.7476 1.9929 2.6768 1.9865 1.2579 4.5441 4.5441 1.2455 0 0.2801 6.1891 3.0662 0.3544 3.4823 0.7705 5.4785 4.3407 1.9927 10.4304 10.7854 10.7854 8.8104 8.1904 8.8104 10.0004 10.1204 8 8 8 8 6 5 5 8 8 8 8 8 8 8 3 13 13 14 15 16 17 25 26 26 27 28 29 30 31 34 14 29 15 33 37 11 12 27 28 30 31 33 32 32 8 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 795 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 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07BB80060000000000000000000000058016000000030400000000010000001C000001E04180800000C3CE5DA06BE8F93C20208AA0235F7580082040460BA1018A88D9E3CC80B763AA2953394700064D611B9990798D8818E20000000000000004000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;propane-1,2-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)-1-oxoethyl]amino]-8-oxo-3-[(2H-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;propane-1,2-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6<I>R</I>,7<I>R</I>)-7-[[(2<I>R</I>)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2<I>H</I>-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;propane-1,2-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-oxo-3-(2H-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;propane-1,2-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-8-oxidanylidene-3-(2H-1,2,3-triazol-4-ylsulfanylmethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;propane-1,2-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-8-keto-3-[(2H-triazol-4-ylthio)methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;propane-1,2-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C18H18N6O5S2.C3H8O2/c19-12(8-1-3-10(25)4-2-8)15(26)21-13-16(27)24-14(18(28)29)9(7-31-17(13)24)6-30-11-5-20-23-22-11;1-3(5)2-4/h1-5,12-13,17,25H,6-7,19H2,(H,21,26)(H,28,29)(H,20,22,23);3-5H,2H2,1H3/t12-,13-,17-;/m1./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 CKOIKOHDEYTLFR-PFBPGKLMSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.13043954 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H26N6O7S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CO)O.C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(CO)O.C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 266 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 538.13043954 36 4 3 1 0 0 0 0 2 -1