441199 Marvin 12310709273D 45 47 0 0 1 0 999 V2000 0.9999 -0.6052 0.5795 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2054 5.0451 2.9304 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.2327 1.9150 -2.3846 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7870 1.2101 -0.7696 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4713 -4.7436 -0.5626 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 -1.3951 -2.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 2.7433 -0.7323 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8960 -2.4441 -0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 -6.5041 -1.7108 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2086 -0.4646 -0.7648 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0120 2.2487 -0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5599 -6.5261 0.2326 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3905 1.3826 -1.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1211 -0.0812 -0.9131 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6609 0.7410 -0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -1.6517 -0.5205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9809 -2.5783 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4296 -2.3194 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 -3.9205 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1474 2.8198 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0350 -1.8442 -0.9464 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 3.0668 -2.7539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4132 3.6063 1.3371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8015 3.7504 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9046 2.9383 1.5655 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8877 -5.9091 -0.6728 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0690 3.3684 2.1860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8478 4.5000 2.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5879 -0.4850 -1.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6594 2.4235 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0623 -2.8342 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6833 -2.7102 1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8395 -4.3953 1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4332 -3.8571 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6743 3.4051 -3.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8886 3.8929 -2.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0696 2.8172 -2.8351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 3.2241 2.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 4.6033 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 -0.9301 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8820 2.1105 0.9678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9765 2.9092 2.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5793 4.9691 3.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 -7.4035 0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7647 -6.0882 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 18 1 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 13 1 0 0 0 0 3 22 1 0 0 0 0 4 15 2 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 6 21 1 0 0 0 0 6 40 1 0 0 0 0 7 20 2 0 0 0 0 8 21 2 0 0 0 0 9 26 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 13 11 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 26 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 29 1 0 0 0 0 16 17 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 20 23 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 27 28 2 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 M END > 13 11 5 14 29 6 2 24 8 2 28 8 24 25 8 25 27 8 27 28 8 > InChI=1S/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16+/m1/s1 > WZOZEZRFJCJXNZ-ZBFHGGJFSA-N > 1/1/N:22,27,25,28,23,19,18,17,24,20,16,21,15,14,26,13,12,11,10,7,6,8,4,9,3,5,2,1/E:(21,22)/it:im/rA:45cSSOOOOOOONNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s3s11;s1s10s13;d4s10s13;s10;d16;s1s17;s5s17;d7s11;s6d8s16;s3;s20;s2s23;d24;s5d9s12;s25;s2d27;s14;s11;s18;s18;s19;s19;s22;s22;s22;s23;s23;s6;s25;s27;s28;s12;s12;/rC:.9999,-.6052,.5795;3.2054,5.0451,2.9304;-.2327,1.915,-2.3846;-2.787,1.2101,-.7696;-1.4713,-4.7436,-.5626;-3.4608,-1.3951,-2.0083;2.0015,2.7433,-.7323;-3.896,-2.4441,-.3217;-1.6461,-6.5041,-1.7108;-1.2086,-.4646,-.7648;-.012,2.2487,-.0151;-2.5599,-6.5261,.2326;-.3905,1.3826,-1.0511;.1211,-.0812,-.9131;-1.6609,.741,-.8524;-1.7411,-1.6517,-.5205;-.9809,-2.5783,.1326;.4296,-2.3194,.4829;-1.4546,-3.9205,.4964;1.1474,2.8198,.1431;-3.035,-1.8442,-.9464;-1.0107,3.0668,-2.7539;1.4132,3.6063,1.3371;2.8015,3.7504,1.8448;3.9046,2.9383,1.5655;-1.8877,-5.9091,-.6728;5.069,3.3684,2.186;4.8478,4.5,2.9573;.5879,-.485,-1.8188;-.6594,2.4235,.6382;1.0623,-2.8342,-.2438;.6833,-2.7102,1.4709;-.8395,-4.3953,1.2681;-2.4332,-3.8571,.9743;-.6743,3.4051,-3.7332;-.8886,3.8929,-2.0507;-2.0696,2.8172,-2.8351;.8271,3.2241,2.1777;1.026,4.6033,1.114;-2.9476,-.9301,-2.5518;3.882,2.1105,.9678;5.9765,2.9092,2.0874;5.5793,4.9691,3.4933;-2.8527,-7.4035,.0997;-2.7647,-6.0882,1.0336; > C16 H17 N3 O7 S2 > 427.4521 > S1C([H])([H])C(C([H])([H])OC(N([H])[H])=O)=C(C(=O)O[H])N2C([C@]([C@@]12[H])(N([H])C(C([H])([H])C1=C([H])C([H])=C([H])S1)=O)OC([H])([H])[H])=O > 389981 $$$$