Mrv1909 12051923412D 60 63 0 0 0 0 999 V2000 6.3093 2.0782 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.9678 2.4095 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 1.3866 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.9721 1.5336 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.4846 -0.0689 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5209 1.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5785 0.3471 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0618 0.9029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4147 3.0216 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5800 2.9627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7252 1.8704 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2190 1.1967 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3557 1.8564 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9097 0.7184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0403 0.1861 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 2.0550 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6353 2.2867 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3090 0.7805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 2.3111 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 2.6050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7356 3.6764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5259 -1.1067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5259 -2.4346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0211 -0.9456 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7356 -2.1831 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.0211 -3.4206 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3769 1.1537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2196 1.4475 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2674 1.0123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7535 0.3457 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4831 0.7560 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.2697 -0.3225 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.8149 1.2398 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3066 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0445 -1.7706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3066 -2.1831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7976 1.3437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 1.0068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5507 1.6805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0211 -2.5956 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 2.0967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1345 0.5905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7356 -1.3581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6237 1.4905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0451 1.6374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 1.3006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4665 1.7844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8879 1.9312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6410 1.5944 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0624 1.7413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7307 2.2251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4838 1.8882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6459 3.0457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1521 2.3719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3142 3.5295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0672 3.1926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4641 -3.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5781 -3.6764 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4294 0.6449 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 0.9387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 49 1 0 0 0 0 1 50 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 2 13 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 6 0 0 0 3 16 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 17 1 6 0 0 0 4 18 2 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 29 6 1 6 0 0 0 30 7 1 6 0 0 0 8 33 1 0 0 0 0 12 39 1 0 0 0 0 38 15 1 6 0 0 0 19 44 2 0 0 0 0 20 47 2 0 0 0 0 21 56 1 0 0 0 0 32 22 1 1 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 35 2 0 0 0 0 23 36 1 0 0 0 0 24 34 2 0 0 0 0 24 43 1 0 0 0 0 25 40 1 0 0 0 0 25 43 2 0 0 0 0 26 40 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 59 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 1 0 0 0 34 36 1 0 0 0 0 36 40 2 0 0 0 0 37 38 1 0 0 0 0 37 39 1 0 0 0 0 37 41 1 0 0 0 0 37 42 1 0 0 0 0 38 44 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 51 52 2 0 0 0 0 51 53 1 0 0 0 0 52 54 1 0 0 0 0 53 55 2 0 0 0 0 54 56 2 0 0 0 0 55 56 1 0 0 0 0 M END > DB04067 > drugbank > [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCSCC4=CC=C(O)C=C4)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 > InChI=1S/C28H42N7O17P3S/c1-28(2,23(39)26(40)31-8-7-19(37)30-9-10-56-12-16-3-5-17(36)6-4-16)13-49-55(46,47)52-54(44,45)48-11-18-22(51-53(41,42)43)21(38)27(50-18)35-15-34-20-24(29)32-14-33-25(20)35/h3-6,14-15,18,21-23,27,36,38-39H,7-13H2,1-2H3,(H,30,37)(H,31,40)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t18-,21-,22-,23+,27-/m1/s1 > FZQUTWRNQJPTSH-SXQYHYLKSA-N > C28H42N7O17P3S > 873.656 > 873.157073179 > 17 > 98 > 79.33886452172734 > 0 > 10 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-({2-[(2-{[(4-hydroxyphenyl)methyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.28 > -4.202205983815166 > -2.42 > 1 > 4 > -4 > 0.9219272967577495 > 0.8257565636449373 > 4.887042987171376 > 366.78999999999985 > 194.0339 > 21 > 0 > 3.34e+00 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 > DB04067 > EXPT00207 > experimental > 4-hydroxybenzyl coenzyme A $$$$