9875401 Marvin 01040800043D 47 50 0 0 1 0 999 V2000 -5.1008 -9.6420 -2.4209 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 -7.1585 -0.7564 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -2.3146 -0.4969 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7438 6.9509 1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6102 -2.0910 -0.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7526 3.7406 1.8617 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 -4.6681 0.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -0.4482 0.3233 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0524 4.3575 0.5329 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0028 -3.8119 -0.5198 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6287 -1.7815 -0.2319 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1785 -0.6429 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6445 -2.7848 0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8845 0.7073 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4995 -1.6129 -0.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3782 3.1984 0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7816 5.3843 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2659 0.7889 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3016 1.9422 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9962 1.9907 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0126 3.1566 0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 6.7621 0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9450 4.5808 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9413 5.8836 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 -4.7672 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9583 -5.9119 -1.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1510 -6.2478 -2.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4451 -7.4908 -2.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4901 -8.1127 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -1.3681 -1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2125 -0.9306 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8604 0.1971 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 -3.2342 1.2633 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5360 -2.2221 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6309 5.4452 -1.0987 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8998 5.2083 -1.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8031 -0.0277 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6771 2.0110 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 1.9801 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5286 4.0142 1.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5626 -3.8232 -1.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6288 7.5676 -0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 6.8098 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 6.0763 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1295 5.8990 2.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4017 -5.6590 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9477 -7.9007 -3.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 26 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 22 1 0 0 0 0 4 24 1 0 0 0 0 5 15 2 0 0 0 0 6 23 2 0 0 0 0 7 25 2 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 41 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 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 24 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 28 29 2 0 0 0 0 28 47 1 0 0 0 0 M END > 11 13 6 14 18 8 14 19 8 16 20 8 16 21 8 18 20 8 19 21 8 2 26 8 2 29 8 26 27 8 27 28 8 28 29 8 > InChI=1S/C19H18ClN3O5S/c20-16-6-5-15(29-16)18(25)21-9-14-10-23(19(26)28-14)13-3-1-12(2-4-13)22-7-8-27-11-17(22)24/h1-6,14H,7-11H2,(H,21,25)/t14-/m0/s1 > KGFYHTZWPPHNLQ-AWEZNQCLSA-N > 1/1/N:20,21,18,19,27,28,17,22,13,12,24,16,14,11,26,29,23,25,15,1,10,9,8,6,7,5,4,3,2/E:(1,2)(3,4)/it:im/rA:47cClSOOOOONNNCCCCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s8s11;s10s11;s8;s3d5s8;s9;s9;d14;s14;d16s18;s16d19;s4s17;d6s9;s4s23;d7s10;s2s25;d26;s27;s1s2d28;s11;s12;s12;s13;s13;s17;s17;s18;s19;s20;s21;s10;s22;s22;s24;s24;s27;s28;/rC:-5.1008,-9.642,-2.4209;-5.1305,-7.1585,-.7564;-.4493,-2.3146,-.4969;3.7438,6.9509,1.181;1.6102,-2.091,-.3421;4.7526,3.7406,1.8617;-4.6169,-4.6681,.6686;.1587,-.4482,.3233;3.0524,4.3575,.5329;-3.0028,-3.8119,-.5198;-1.6287,-1.7815,-.2319;-1.1785,-.6429,.7062;-2.6445,-2.7848,.3631;.8845,.7073,.416;.4995,-1.6129,-.1693;2.3782,3.1984,.4909;2.7816,5.3843,-.4107;2.2659,.7889,.0846;.3016,1.9422,.8145;2.9962,1.9907,.1114;1.0126,3.1566,.8431;2.6289,6.7621,.2856;3.945,4.5808,1.4815;3.9413,5.8836,2.1316;-3.8626,-4.7672,-.2928;-3.9583,-5.9119,-1.0752;-3.151,-6.2478,-2.168;-3.4451,-7.4908,-2.7155;-4.4901,-8.1127,-2.0473;-2.0419,-1.3681,-1.1603;-1.2125,-.9306,1.7656;-1.8604,.1971,.5641;-2.2159,-3.2342,1.2633;-3.536,-2.2221,.6538;3.6309,5.4452,-1.0987;1.8998,5.2083,-1.0362;2.8031,-.0277,-.1975;-.6771,2.011,1.094;3.9859,1.9801,-.1519;.5286,4.0142,1.1243;-2.5626,-3.8232,-1.3457;2.6288,7.5676,-.4513;1.6854,6.8098,.8364;4.8699,6.0763,2.6737;3.1295,5.899,2.8638;-2.4017,-5.659,-2.5378;-2.9477,-7.9007,-3.5087; > C19 H18 Cl N3 O5 S > 435.8813 > ClC1=C([H])C([H])=C(C(N([H])C([H])([H])[C@@]2([H])C([H])([H])N(C(=O)O2)C2C([H])=C([H])C(=C([H])C=2[H])N2C(C([H])([H])OC([H])([H])C2([H])[H])=O)=O)S1 > 8051086 $$$$