Mrv1533007131517152D 63 66 0 0 1 0 999 V2000 -1.4052 -6.1444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0461 -6.3169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9863 -10.2594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3335 -8.4323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2473 -9.2527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6661 -7.9473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4936 -9.5883 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9816 -7.3499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2280 -7.6854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0702 -7.9842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8239 -7.6486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5683 -1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3119 -5.4102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9124 -8.2829 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8262 -9.1034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -1.0091 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6491 -7.8348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.9354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3687 -0.5966 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8838 -1.2640 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1394 -7.0512 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6378 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8069 -7.5361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 0.0709 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.2450 -7.7980 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2257 -6.2307 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 3.1729 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0725 -9.4389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4028 -7.4992 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -7.2005 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 1.9354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.6979 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 2.1904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 0.8555 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5628 -8.6553 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 2.1937 -0.5966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3857 -7.3867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7206 -8.3566 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -9.3312 -6.9775 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -2.1097 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 1.1998 -3.2137 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 0.0347 -3.2748 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6646 -3.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 -2.1319 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9102 -4.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5512 -4.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4820 -2.3145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6444 -4.9253 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0992 -0.1841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -2.0486 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8169 -3.2843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5867 -2.6617 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -2.7994 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.7307 -4.1048 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.4913 -8.1335 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2282 -1.8239 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7432 -1.3316 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 -0.4794 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8931 -6.7156 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 0.1999 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 4 2 0 0 0 0 6 4 1 0 0 0 0 7 5 1 0 0 0 0 9 8 1 0 0 0 0 11 10 1 0 0 0 0 16 6 2 0 0 0 0 17 7 2 0 0 0 0 17 16 1 0 0 0 0 18 12 1 1 0 0 0 19 8 1 0 0 0 0 22 18 1 0 0 0 0 22 21 1 0 0 0 0 24 20 2 0 0 0 0 25 20 1 0 0 0 0 26 23 1 0 0 0 0 27 21 1 0 0 0 0 28 16 1 0 0 0 0 29 1 1 0 0 0 0 29 2 1 0 0 0 0 29 13 1 0 0 0 0 29 23 1 0 0 0 0 30 24 1 0 0 0 0 31 3 1 0 0 0 0 31 17 1 0 0 0 0 32 10 1 4 0 0 0 32 19 2 0 0 0 0 33 9 1 4 0 0 0 33 26 2 0 0 0 0 34 14 2 0 0 0 0 34 24 1 0 0 0 0 35 14 1 0 0 0 0 35 25 2 0 0 0 0 36 15 2 0 0 0 0 36 20 1 0 0 0 0 37 15 1 0 0 0 0 37 25 1 0 0 0 0 27 37 1 1 0 0 0 38 19 1 0 0 0 0 21 39 1 6 0 0 0 23 40 1 6 0 0 0 41 26 1 0 0 0 0 42 28 2 0 0 0 0 50 12 1 0 0 0 0 51 13 1 0 0 0 0 52 18 1 0 0 0 0 52 27 1 0 0 0 0 22 53 1 1 0 0 0 55 43 1 0 0 0 0 55 44 1 0 0 0 0 55 45 2 0 0 0 0 55 53 1 0 0 0 0 56 46 1 0 0 0 0 56 47 2 0 0 0 0 56 50 1 0 0 0 0 56 54 1 0 0 0 0 57 48 1 0 0 0 0 57 49 2 0 0 0 0 57 51 1 0 0 0 0 57 54 1 0 0 0 0 58 11 1 0 0 0 0 58 28 1 0 0 0 0 18 59 1 6 0 0 0 21 60 1 1 0 0 0 22 61 1 1 0 0 0 23 62 1 6 0 0 0 27 63 1 6 0 0 0 M CHG 4 38 -1 41 -1 43 -1 44 -1 M END > CHEM042327 > chemdb > [H][C@](O)(C([O-])=NCCC([O-])=NCCSC(=O)C1=CC=CC=C1NC)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])OP([O-])([O-])=O > InChI=1S/C29H43N8O17P3S/c1-29(2,23(40)26(41)33-9-8-19(38)32-10-11-58-28(42)16-6-4-5-7-17(16)31-3)13-51-57(48,49)54-56(46,47)50-12-18-22(53-55(43,44)45)21(39)27(52-18)37-15-36-20-24(30)34-14-35-25(20)37/h4-7,14-15,18,21-23,27,31,39-40H,8-13H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,30,34,35)(H2,43,44,45)/p-4/t18-,21-,22-,23+,27-/m1/s1 > DYCZFHXLKCLDQL-SXQYHYLKSA-J > C29H39N8O17P3S > 896.65 > 896.138868315 > 20 > 97 > 81.18569760442588 > 0 > 6 > -4 > 0 > (2R)-4-({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate > 0.91 > -2.1091342176139247 > -2.06 > 1 > 4 > -4 > 1.895019694735315 > 0.81995933786486 > 4.878045896408599 > 393.9600000000001 > 222.97290000000007 > 22 > 0 > 8.39e+00 g/l > (2R)-4-[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonatooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]-2-hydroxy-3,3-dimethyl-N-[2-({2-[2-(methylamino)benzoylsulfanyl]ethyl}carboximidato)ethyl]butanecarboximidate > 0 > N-methylanthraniloyl-CoA $$$$