60877 Marvin 12310715543D 26 27 0 0 1 0 999 V2000 0.6833 -3.1308 1.0772 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8341 3.3686 0.1441 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2485 -1.3043 -0.5976 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0558 -2.9515 -2.9125 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7091 0.9213 0.5813 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4343 0.7006 0.5449 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 2.7106 0.5078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5745 4.6708 0.3932 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4213 -0.7169 0.6944 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6663 -1.3968 1.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1187 -2.7268 -0.4914 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6515 -3.2578 -1.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7007 1.3919 0.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5825 1.4004 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7294 2.7418 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 3.3913 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -1.0754 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4698 -1.2955 2.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6727 -1.0293 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1144 -3.1792 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6396 -2.7960 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7720 -4.3410 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5721 0.9281 0.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5012 -3.3017 -3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4145 5.0760 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1933 5.2015 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 24 1 0 0 0 0 5 14 2 0 0 0 0 9 6 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 14 1 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 13 15 2 0 0 0 0 13 23 1 0 0 0 0 15 16 1 0 0 0 0 M END > 11 12 5 13 15 8 15 16 8 6 13 8 6 14 8 9 6 5 7 14 8 7 16 8 > InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1 > XQSPYNMVSIKCOC-NTSWFWBYSA-N > 1/1/N:13,12,10,15,9,11,16,14,2,8,7,6,4,5,3,1/it:im/rA:26cSFOOONNNCCCCCCCCHHHHHHHHHH/rB:;;;;;;;s3s6;s1s9;s1s3;s4s11;s6;d5s6s7;s2d13;d7s8s15;s9;s10;s10;s11;s12;s12;s13;s4;s8;s8;/rC:.6833,-3.1308,1.0772;1.8341,3.3686,.1441;-.2485,-1.3043,-.5976;-.0558,-2.9515,-2.9125;-2.7091,.9213,.5813;-.4343,.7006,.5449;-1.5669,2.7106,.5078;-.5745,4.6708,.3932;-.4213,-.7169,.6944;.6663,-1.3968,1.5621;-.1187,-2.7268,-.4914;.6515,-3.2578,-1.7151;.7007,1.3919,.3544;-1.5825,1.4004,.5519;.7294,2.7418,.3015;-.4732,3.3913,.4023;-1.3723,-1.0754,1.1134;.4698,-1.2955,2.6307;1.6727,-1.0293,1.3621;-1.1144,-3.1792,-.47;1.6396,-2.796,-1.7682;.772,-4.341,-1.6535;1.5721,.9281,.2414;.5012,-3.3017,-3.6389;-1.4145,5.076,.3155;.1933,5.2015,.4693; > C8 H10 F N3 O3 S > 247.2467 > S1[C@]([H])(C([H])([H])O[H])O[C@@]([H])(C1([H])[H])N1C(N=C(C(=C1[H])F)N([H])[H])=O > 54859 $$$$