6249 Marvin 12300703363D 43 45 0 0 1 0 999 V2000 0.5545 -2.5656 -0.0244 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -0.5380 -1.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -4.4059 -1.6465 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9176 -5.4732 -0.7301 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3945 1.1242 -1.8914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -2.2041 -1.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 0.3993 -0.8632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 2.7392 0.6541 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3896 -2.0449 -1.4712 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9216 -3.0997 0.9001 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1062 -3.1793 -0.1383 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8083 -0.5769 -1.7688 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1141 -1.0616 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1854 -1.9866 1.9680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5621 -4.4097 1.6632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4729 -4.3950 -0.8569 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6397 1.2059 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8964 2.1293 0.1766 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8806 3.2617 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2886 3.8761 1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4214 3.8000 -1.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1917 4.9549 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 4.8664 -1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 5.4468 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 -2.6475 -2.3568 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0343 -2.8707 0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 -0.2934 -2.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3776 -1.0131 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3404 -1.8582 2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0585 -2.2334 2.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2000 -4.2420 2.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -4.8229 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1508 -5.1726 1.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 0.4687 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2361 1.4655 0.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8898 -3.6828 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7909 3.2304 -0.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 1.9875 0.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9236 3.5463 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1562 3.4413 -2.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 5.3822 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 5.2252 -1.9508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3863 6.2260 0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 3 36 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 12 7 1 0 0 0 0 7 17 1 0 0 0 0 7 34 1 0 0 0 0 18 8 1 0 0 0 0 8 37 1 0 0 0 0 8 38 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 2 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 11 16 6 19 20 8 19 21 8 20 22 8 21 23 8 22 24 8 23 24 8 12 7 5 18 8 5 9 25 6 > InChI=1S/C16H19N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1 > AVKUERGKIZMTKX-NJBDSQKTSA-N > 1/1/N:14,15,24,22,23,20,21,19,18,12,11,17,13,9,16,10,8,7,6,5,2,3,4,1/E:(1,2)(4,5)(6,7)(22,23)/it:im/rA:43cSOOOONNNCCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1s6;s1;s6s10;s7s9;d2s6s12;s10;s10;s3d4s11;d5s7;s8s17;s18;d19;s19;s20;d21;d22s23;s9;s11;s12;s14;s14;s14;s15;s15;s15;s7;s18;s3;s8;s8;s20;s21;s22;s23;s24;/rC:.5545,-2.5656,-.0244;-3.2205,-.538,-1.4054;-3.4122,-4.4059,-1.6465;-1.9176,-5.4732,-.7301;1.3945,1.1242,-1.8914;-1.686,-2.2041,-1.0361;-.3796,.3993,-.8632;-.3589,2.7392,.6541;-.3896,-2.0449,-1.4712;-.9216,-3.0997,.9001;-2.1062,-3.1793,-.1383;-.8083,-.5769,-1.7688;-2.1141,-1.0616,-1.4172;-1.1854,-1.9866,1.968;-.5621,-4.4097,1.6632;-2.4729,-4.395,-.8569;.6397,1.2059,-.9316;.8964,2.1293,.1766;1.8806,3.2617,.1078;2.2886,3.8761,1.3219;2.4214,3.8,-1.0878;3.1917,4.9549,1.3488;3.3407,4.8664,-1.0746;3.7248,5.4468,.1459;-.1588,-2.6475,-2.3568;-3.0343,-2.8707,.3566;-.757,-.2934,-2.8248;-1.3776,-1.0131,1.514;-.3404,-1.8582,2.6491;-2.0585,-2.2334,2.5758;.2,-4.242,2.4281;-1.4446,-4.8229,2.1555;-.1508,-5.1726,1.0017;-.8913,.4687,-.0836;1.2361,1.4655,.9779;-3.8898,-3.6828,-1.8001;-.7909,3.2304,-.131;-.9931,1.9875,.9333;1.9236,3.5463,2.2198;2.1562,3.4413,-2.0043;3.46,5.3822,2.2384;3.7273,5.2252,-1.9508;4.3863,6.226,.1586; > C16 H19 N3 O4 S > 349.4048 > 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])(C1C([H])=C([H])C([H])=C([H])C=1[H])N([H])[H])=O)=O > 6013 $$$$