42 44 0 0001 0 0 0 0 0999 V2000 -2.6410 0.5591 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -1.2979 0.8444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 -1.8655 0.2113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -2.5546 1.4044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -1.1393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -3.3730 0.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -1.7241 1.5811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -3.3730 -0.7179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -1.9023 -0.7132 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -4.1097 -1.1444 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 -2.6391 -1.9844 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -3.1244 2.0343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -1.4656 2.3931 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -2.8641 2.8409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -2.0355 3.0230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -4.8497 -0.7207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -4.8497 0.1252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -5.5819 -1.1436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -6.3177 -0.7239 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -3.2667 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 -5.5819 -1.9935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -6.3149 -2.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -7.0470 -3.6897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -7.0454 -1.1428 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -7.0533 0.5502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -7.0454 -1.9972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -7.7857 0.1313 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -7.7857 -0.7189 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -8.5178 -1.1418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 -6.3130 0.1262 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -7.0533 1.4003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -9.2537 -0.7221 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -9.9896 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -9.2537 0.1325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 -9.9896 -1.9881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -10.7245 -0.7049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 -10.7481 -2.4030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -10.7481 -3.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -11.4758 -1.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -12.2189 -2.3858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -11.4997 -3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 -12.2189 -3.2368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 1 4 1 0 1 6 1 0 2 3 1 0 2 7 1 0 4 7 2 0 4 12 1 0 5 8 1 0 5 9 2 0 5 11 1 0 8 6 1 1 7 13 1 0 8 10 1 0 10 16 1 0 12 14 2 0 13 15 2 0 14 15 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 21 1 6 19 24 1 0 20 22 1 0 20 23 1 0 21 22 1 0 24 28 1 0 24 26 2 0 25 27 1 0 25 30 1 0 25 31 2 0 28 27 1 1 28 29 1 0 29 32 1 0 32 33 1 0 32 34 2 0 33 35 1 6 33 36 1 0 35 37 1 0 37 38 2 0 37 39 1 0 38 41 1 0 39 40 2 0 40 42 1 0 41 42 2 0 M END > InChI=1S/C29H35N5O7S/c1-42-12-11-22(27(38)34-24(29(40)41)14-18-16-31-21-10-6-5-9-19(18)21)32-28(39)23(15-25(35)36)33-26(37)20(30)13-17-7-3-2-4-8-17/h2-10,16,20,22-24,31H,11-15,30H2,1H3,(H,32,39)(H,33,37)(H,34,38)(H,35,36)(H,40,41)/t20-,22-,23-,24-/m0/s1 > LQHGVXZMXPZBOC-BIHRQFPBSA-N > 1/1/N:23,42,40,41,14,15,39,38,12,13,21,22,35,6,27,3,37,1,4,33,7,18,28,8,25,32,16,24,5,36,2,19,29,10,30,31,34,17,26,9,11,20/E:(3,4)(7,8)(35,36)(40,41)/it:im/rA:42cCNCCCCCCONOCCCCCOCNSCCCCCOCCNOOCCOCNCCCCCC/rB:;d1s2;s1;;s1;s2d4;s5p6;d5;s8;s5;s4;s7;d12;d13s14;s10;d16;s16;s18;;N18;s20s21;s20;s19;;d24;s25;s24p27;s28;s25;d25;s29;s32;d32;N33;s33;s35;d37;s37;d39;s38;s40d41;/rC:-2.641,.5591,0;-1.2979,.8444,0;-1.8655,.2113,0;-2.5546,1.4044,0;-2.6391,-1.1393,0;-3.373,.1329,0;-1.7241,1.5811,0;-3.373,-.7179,0;-1.9023,-.7132,0;-4.1097,-1.1444,0;-2.6391,-1.9844,0;-3.1244,2.0343,0;-1.4656,2.3931,0;-2.8641,2.8409,0;-2.0355,3.023,0;-4.8497,-.7207,0;-4.8497,.1252,0;-5.5819,-1.1436,0;-6.3177,-.7239,0;-6.3149,-3.2667,0;-5.5819,-1.9935,0;-6.3149,-2.4126,0;-7.047,-3.6897,0;-7.0454,-1.1428,0;-7.0533,.5502,0;-7.0454,-1.9972,0;-7.7857,.1313,0;-7.7857,-.7189,0;-8.5178,-1.1418,0;-6.313,.1262,0;-7.0533,1.4003,0;-9.2537,-.7221,0;-9.9896,-1.1407,0;-9.2537,.1325,0;-9.9896,-1.9881,0;-10.7245,-.7049,0;-10.7481,-2.403,0;-10.7481,-3.2542,0;-11.4758,-1.9708,0;-12.2189,-2.3858,0;-11.4997,-3.6691,0;-12.2189,-3.2368,0; > C29 H35 N5 O7 S > 597.6825 > C1(C[C@H](NC([C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](N)CC2C=CC=CC=2)CC(=O)O)=O)C(O)=O)C2C=CC=CC=2NC=1 > 27470965 $$$$