6410757 -OEChem-05082411512D 62 64 0 1 0 0 0 0 0999 V2000 5.6634 2.0691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 3.5691 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 4.2818 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 5.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4706 3.0786 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 5.5691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.7813 2.4320 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8104 10.3104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 9.8104 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 3.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2433 1.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6546 0.4393 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2857 3.6624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6166 4.4055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 5.2716 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5294 2.5691 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5377 2.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5377 3.5733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 3.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9313 4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2098 2.1133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6634 5.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9154 1.4047 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8819 1.6615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1427 2.6269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5876 0.9530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1993 4.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1092 2.8838 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5540 1.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8148 2.1752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0948 5.0636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 9.8104 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 7.5424 10.3104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 8.8104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7477 1.7476 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 1.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1868 2.6768 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5853 1.9865 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0816 1.2579 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 4.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5328 4.5441 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3162 1.2455 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0921 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0554 0.2801 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7974 6.1891 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7052 3.0662 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4259 0.3544 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2709 3.4823 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9915 0.7705 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5555 5.4785 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.3407 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2188 1.9927 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 10.4304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9409 10.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1439 10.7854 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0564 8.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6764 8.1904 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2964 8.8104 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2734 10.0004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9454 10.1204 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 18 2 0 0 0 0 4 24 1 0 0 0 0 4 47 1 0 0 0 0 5 23 2 0 0 0 0 6 24 2 0 0 0 0 7 32 1 0 0 0 0 7 54 1 0 0 0 0 8 34 1 0 0 0 0 8 61 1 0 0 0 0 9 35 1 0 0 0 0 9 62 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 17 11 1 1 0 0 0 11 23 1 0 0 0 0 11 41 1 0 0 0 0 25 12 1 1 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 14 1 0 0 0 0 13 29 2 0 0 0 0 14 15 1 0 0 0 0 14 53 1 0 0 0 0 15 33 2 0 0 0 0 16 17 1 0 0 0 0 16 37 1 6 0 0 0 17 18 1 0 0 0 0 17 38 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 30 1 0 0 0 0 27 48 1 0 0 0 0 28 31 2 0 0 0 0 28 49 1 0 0 0 0 29 33 1 0 0 0 0 30 32 2 0 0 0 0 30 50 1 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 36 60 1 0 0 0 0 M END > 6410757 > 1 > 795 > 12 > 7 > 8 > AAADceB7uABgAAAAAAAAAAAAAABYAWAAAAAwQAAAAAAQAAABwAAAHgQYCAAADDzl2ga+j5PCAgiqAjX3WACCBARguhAYqI2ePMgLdjqilTOUcABk1hG5mQeY2IGOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA== > (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 > (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 > (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 > (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 > (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 > (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=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 > CKOIKOHDEYTLFR-PFBPGKLMSA-N > 538.13043954 > C21H26N6O7S2 > 538.6 > 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 > 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 > 266 > 538.13043954 > 0 > 36 > 3 > 1 > 0 > 0 > 0 > 2 > -1 > 1 5 255 > 17 11 5 25 12 5 13 14 8 13 29 8 14 15 8 15 33 8 16 37 6 26 27 8 26 28 8 27 30 8 28 31 8 29 33 8 30 32 8 31 32 8 34 8 3 $$$$