Mrv1909 11151921242D 69 73 0 0 0 0 999 V2000 4.6802 1.8764 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.5969 2.2078 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 1.1849 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.6012 1.3319 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -8.1137 -0.2706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1500 1.5956 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.2076 0.1454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6909 0.7011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0438 2.8199 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2091 2.7609 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3543 1.6687 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9848 1.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8481 0.9950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 0.5167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5063 1.8533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -0.0155 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2644 2.0849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 0.5788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0901 2.1094 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7526 2.4032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0168 2.8439 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1551 -1.3084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1551 -2.6363 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6502 -1.1474 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.3647 -2.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.6502 -3.6224 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2522 0.9519 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5905 1.2457 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7249 3.3914 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8547 1.6864 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.8965 0.8105 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.3826 0.1439 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1122 0.5543 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.8988 -0.5242 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4440 1.0381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9357 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6736 -1.9724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9357 -2.3849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4267 1.1419 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6502 -2.7974 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6736 0.8050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1798 1.4788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0898 1.8950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 0.3888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3647 -1.5599 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0053 1.2888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 1.4357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.0989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 1.5826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9443 2.3172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2761 1.8334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7237 2.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2086 2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2588 1.7295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5230 2.1702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9451 3.1373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0593 1.3080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0119 1.3927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0292 2.6429 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8797 1.2218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3647 1.8892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 1.5396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1016 2.0233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2072 -3.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0932 -3.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1996 0.4431 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6430 0.7369 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8821 3.8782 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9073 1.1777 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 58 1 0 0 0 0 1 62 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 12 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 3 15 2 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 4 17 1 0 0 0 0 4 18 2 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 31 6 1 6 0 0 0 32 7 1 6 0 0 0 8 35 1 0 0 0 0 13 42 1 0 0 0 0 41 16 1 6 0 0 0 19 46 2 0 0 0 0 20 49 2 0 0 0 0 21 63 2 0 0 0 0 34 22 1 1 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 37 2 0 0 0 0 23 38 1 0 0 0 0 24 36 2 0 0 0 0 24 45 1 0 0 0 0 25 40 1 0 0 0 0 25 45 2 0 0 0 0 26 40 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 66 1 0 0 0 0 28 49 1 0 0 0 0 28 54 1 0 0 0 0 28 67 1 0 0 0 0 29 53 1 0 0 0 0 29 56 1 0 0 0 0 29 68 1 0 0 0 0 30 55 1 0 0 0 0 30 63 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 1 0 0 0 36 38 1 0 0 0 0 38 40 2 0 0 0 0 39 41 1 0 0 0 0 39 42 1 0 0 0 0 39 43 1 0 0 0 0 39 44 1 0 0 0 0 41 46 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 50 51 1 0 0 0 0 50 52 1 0 0 0 0 50 56 2 0 0 0 0 51 55 1 0 0 0 0 52 53 1 0 0 0 0 52 57 2 0 0 0 0 53 59 2 0 0 0 0 54 58 1 0 0 0 0 57 60 1 0 0 0 0 59 61 1 0 0 0 0 60 61 2 0 0 0 0 62 63 1 0 0 0 0 M END > DB02931 > 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])CCSCC(=O)N([H])CCC4=CN([H])C5=CC=CC=C45)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1 > InChI=1S/C33H48N9O17P3S/c1-33(2,28(46)31(47)37-10-8-23(43)36-11-12-63-15-24(44)35-9-7-19-13-38-21-6-4-3-5-20(19)21)16-56-62(53,54)59-61(51,52)55-14-22-27(58-60(48,49)50)26(45)32(57-22)42-18-41-25-29(34)39-17-40-30(25)42/h3-6,13,17-18,22,26-28,32,38,45-46H,7-12,14-16H2,1-2H3,(H,35,44)(H,36,43)(H,37,47)(H,51,52)(H,53,54)(H2,34,39,40)(H2,48,49,50)/t22-,26-,27-,28+,32-/m1/s1 > ZRDQFWRSRPZOSQ-GMHMEAMDSA-N > C33H48N9O17P3S > 967.771 > 967.210171381 > 17 > 111 > 89.30395231265932 > 0 > 11 > 0 > 0 > {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-3-{[2-({2-[({[2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)sulfanyl]ethyl}carbamoyl)ethyl]carbamoyl}-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -4.824056631098408 > 1 > 5 > -4 > 0.9219272969883872 > 0.825756564562952 > 4.887053440723845 > 391.4499999999999 > 220.79640000000003 > 24 > 0 > [(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid > 0 > DB02931 > EXPT00990 > experimental > CoA-s-acetyl tryptamine > CoA-S-acetyl-tryptamine $$$$