Mrv1909 07022018462D 60 62 0 0 1 0 999 V2000 -19.3975 10.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2364 11.6115 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4114 10.1827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.3962 10.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6818 10.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.5396 10.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.2541 10.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8226 11.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1094 11.3097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8487 8.7874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5694 11.4202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.6831 10.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1081 10.8972 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -15.1107 10.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6762 10.4283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2149 9.9050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0218 10.0767 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5383 10.4847 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0088 9.9434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 10.0928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2528 10.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8024 10.6196 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8239 10.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 10.2790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8252 10.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.9673 10.4847 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0950 9.1229 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 9.2723 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7624 11.2487 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9819 10.7059 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.6831 9.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.1107 11.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8793 9.1515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5383 9.6597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.2528 11.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1645 10.5642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6745 8.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2042 10.0345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8390 12.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6640 10.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0930 12.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2680 10.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5370 10.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3949 10.8972 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3544 11.2327 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6350 9.5246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9660 11.7222 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4196 9.7796 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.2515 11.3097 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.6805 11.3097 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -17.9686 10.8972 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.8000 10.4478 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7341 9.2640 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4088 10.6287 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5383 11.3097 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3531 9.9277 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -20.1119 10.4847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -20.8264 10.8972 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -21.5409 10.4847 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.8264 11.7222 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 5 4 1 0 0 0 0 7 6 1 0 0 0 0 12 1 1 0 0 0 0 13 8 1 1 0 0 0 14 4 1 0 0 0 0 17 13 1 6 0 0 0 16 17 1 0 0 0 0 19 15 2 0 0 0 0 20 15 1 0 0 0 0 18 21 1 0 0 0 0 16 22 1 0 0 0 0 23 2 1 0 0 0 0 23 3 1 0 0 0 0 23 9 1 0 0 0 0 18 23 1 0 0 0 0 24 19 1 0 0 0 0 25 6 1 0 0 0 0 25 14 1 0 0 0 0 26 5 1 0 0 0 0 26 21 1 0 0 0 0 27 10 2 0 0 0 0 27 19 1 0 0 0 0 28 10 1 0 0 0 0 28 20 2 0 0 0 0 29 11 2 0 0 0 0 29 15 1 0 0 0 0 30 11 1 0 0 0 0 30 20 1 0 0 0 0 22 30 1 1 0 0 0 31 12 2 0 0 0 0 32 14 2 0 0 0 0 16 33 1 6 0 0 0 18 34 1 0 0 0 0 35 21 2 0 0 0 0 43 8 1 0 0 0 0 44 9 1 0 0 0 0 13 45 1 0 0 0 0 22 45 1 0 0 0 0 17 46 1 0 0 0 0 48 36 1 0 0 0 0 48 37 1 0 0 0 0 48 38 2 0 0 0 0 48 46 1 0 0 0 0 49 39 1 0 0 0 0 49 40 2 0 0 0 0 49 43 1 0 0 0 0 49 47 1 0 0 0 0 50 41 1 0 0 0 0 50 42 2 0 0 0 0 50 44 1 0 0 0 0 50 47 1 0 0 0 0 51 7 1 0 0 0 0 51 12 1 0 0 0 0 13 52 1 6 0 0 0 16 53 1 1 0 0 0 17 54 1 1 0 0 0 18 55 1 6 0 0 0 22 56 1 6 0 0 0 1 57 1 0 0 0 0 57 58 1 0 0 0 0 58 60 1 0 0 0 0 58 59 1 0 0 0 0 M CHG 1 60 -1 M END > DBMET03177 > drugbank > [H][C@](O)(C(=O)NCCC(=O)NCCSC(=O)CCC(O)[O-])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/C25H41N7O19P3S/c1-25(2,20(38)23(39)28-6-5-14(33)27-7-8-55-16(36)4-3-15(34)35)10-48-54(45,46)51-53(43,44)47-9-13-19(50-52(40,41)42)18(37)24(49-13)32-12-31-17-21(26)29-11-30-22(17)32/h11-13,15,18-20,24,34,37-38H,3-10H2,1-2H3,(H,27,33)(H,28,39)(H,43,44)(H,45,46)(H2,26,29,30)(H2,40,41,42)/q-1/t13-,15?,18-,19-,20+,24-/m1/s1 > JIJYUAQOOWFJMH-HRPHHVHRSA-N > C25H41N7O19P3S > 868.61 > 868.139627876 > 19 > 96 > 0.8729264130233969 > 77.65396698199322 > 0 > 10 > -1 > 0 > 4-[(2-{3-[(2R)-3-[({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-1-hydroxy-4-oxobutan-1-olate > -0.89 > -6.950236979098403 > -2.29 > 1 > -4 > 3 > -4 > 0.9219272969883885 > 0.8257565645629539 > 4.887053440723844 > 406.9200000000001 > 195.0552 > 23 > 0 > 4.51e+00 g/l > 4-[(2-{3-[(2R)-3-{[({[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxy(hydroxy)phosphoryl)oxy]methyl}-2-hydroxy-3-methylbutanamido]propanamido}ethyl)sulfanyl]-1-hydroxy-4-oxobutan-1-olate > 0 > DBMET03177 > Succinyl Coenzyme A $$$$