5904 Marvin 12300703363D 41 43 0 0 1 0 999 V2000 0.5062 -2.4250 0.0074 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2851 -0.4053 -1.3411 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 -4.2654 -1.5910 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -5.3267 -0.6977 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3292 1.2389 -1.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7486 -2.0692 -0.9778 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4368 0.5397 -0.8783 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4578 -1.9213 -1.4317 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9638 -2.9502 0.9463 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1605 -3.0407 -0.0754 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8805 -0.4591 -1.7506 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1833 -0.9306 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2241 -1.8229 1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 -4.2514 1.7215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 -4.2557 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 1.3214 -0.9831 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8709 2.2306 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8390 3.3710 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1631 4.0073 1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4435 3.8917 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 5.0888 1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3507 4.9678 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6632 5.5651 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2436 -2.5441 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0877 -2.7387 0.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 -0.2020 -2.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4350 -0.8614 1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3693 -1.6753 2.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -2.0696 2.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1600 -4.0740 2.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -4.6576 2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1936 -5.0200 1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9416 0.6453 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9263 -3.5388 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0799 2.6778 0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1874 1.5644 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7455 3.6892 2.1902 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 3.5120 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2798 5.5287 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 5.3194 -1.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 6.3455 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 2 0 0 0 0 3 15 1 0 0 0 0 3 34 1 0 0 0 0 4 15 2 0 0 0 0 5 16 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 11 7 1 0 0 0 0 7 16 1 0 0 0 0 7 33 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 M END > 10 15 6 18 19 8 18 20 8 19 21 8 20 22 8 21 23 8 22 23 8 11 7 5 8 24 6 > InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m1/s1 > JGSARLDLIJGVTE-MBNYWOFBSA-N > 1/1/N:13,14,23,21,22,19,20,17,18,16,11,10,12,8,15,9,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(21,22)/it:im/rA:41cSOOOONNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1s6;s1;s6s9;s7s8;d2s6s11;s9;s9;s3d4s10;d5s7;s16;s17;d18;s18;s19;d20;d21s22;s8;s10;s11;s13;s13;s13;s14;s14;s14;s7;s3;s17;s17;s19;s20;s21;s22;s23;/rC:.5062,-2.425,.0074;-3.2851,-.4053,-1.3411;-3.4508,-4.2654,-1.591;-1.9346,-5.3267,-.6977;1.3292,1.2389,-1.9595;-1.7486,-2.0692,-.9778;-.4368,.5397,-.8783;-.4578,-1.9213,-1.4317;-.9638,-2.9502,.9463;-2.1605,-3.0407,-.0754;-.8805,-.4591,-1.7506;-2.1833,-.9306,-1.3658;-1.2241,-1.8229,1.9977;-.6037,-4.2514,1.7215;-2.5107,-4.2557,-.8035;.5968,1.3214,-.9831;.8709,2.2306,.1251;1.839,3.371,.0845;2.1631,4.0073,1.3115;2.4435,3.8917,-1.087;3.0623,5.0888,1.374;3.3507,4.9678,-1.0358;3.6632,5.5651,.197;-.2436,-2.5441,-2.3074;-3.0877,-2.7387,.4271;-.8468,-.202,-2.8135;-1.435,-.8614,1.5261;-.3693,-1.6753,2.6623;-2.087,-2.0696,2.6199;.16,-4.074,2.4828;-1.487,-4.6576,2.2195;-.1936,-5.02,1.0665;-.9416,.6453,-.0966;-3.9263,-3.5388,-1.7362;-.0799,2.6778,.4342;1.1874,1.5644,.9339;1.7455,3.6892,2.1902;2.2362,3.512,-2.0095;3.2798,5.5287,2.2712;3.7814,5.3194,-1.8938;4.3227,6.3455,.2368; > C16 H18 N2 O4 S > 334.3901 > S1C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(C(=O)O[H])N2C([C@]([H])([C@@]12[H])N([H])C(C([H])([H])C1C([H])=C([H])C([H])=C([H])C=1[H])=O)=O > 5693 $$$$