Mrv0541 02231217032D 54 56 0 0 1 0 999 V2000 -17.6626 4.9841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9731 4.5311 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -17.0207 3.7075 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.2361 4.9017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5466 4.4487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.5941 3.6251 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8095 4.8193 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -14.1200 4.3664 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.3829 4.7370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6934 4.2840 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.9564 4.6546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9088 5.4783 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.2669 4.2016 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5298 4.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8403 4.1193 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.1032 4.4899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0557 5.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4137 4.0369 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.4613 3.2133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6767 4.4075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3060 3.6705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0473 5.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9396 4.7782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2501 4.3252 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5130 4.6958 0.0000 P 0 0 2 0 0 0 0 0 0 0 0 0 -5.1424 3.9587 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8837 5.4329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7760 5.0664 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0865 4.6134 0.0000 P 0 0 1 0 0 0 0 0 0 0 0 0 -4.5395 3.9239 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6335 5.3029 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3970 4.1604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6599 4.5311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9704 4.0781 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1986 4.3696 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6829 3.7257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1359 3.0362 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8443 2.2645 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 3.2540 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5755 2.7382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3441 3.0380 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 3.8066 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 2.2693 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1127 3.3377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1412 3.7645 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6570 3.1207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 3.4122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 4.2363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5942 4.4541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 5.2521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9714 5.8323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7671 5.6146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9764 4.8166 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7722 4.5988 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 6 0 0 0 2 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 19 1 6 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 23 24 1 0 0 0 0 25 24 1 6 0 0 0 25 26 1 1 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 29 28 1 1 0 0 0 29 30 1 6 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 32 33 1 0 0 0 0 34 33 1 6 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 6 0 0 0 37 39 1 0 0 0 0 34 39 1 0 0 0 0 39 40 1 1 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 0 0 0 0 41 44 2 0 0 0 0 36 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 48 1 0 0 0 0 48 49 2 0 0 0 0 45 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 2 0 0 0 0 51 52 1 0 0 0 0 52 53 2 0 0 0 0 48 53 1 0 0 0 0 53 54 1 0 0 0 0 M END > DB03612 > drugbank > C[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@@H]1O[C@H]([C@H](O)[C@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N > InChI=1S/C25H42N7O18P3S/c1-13(33)8-16(35)54-7-6-27-15(34)4-5-28-23(38)20(37)25(2,3)10-47-53(44,45)50-52(42,43)46-9-14-19(49-51(39,40)41)18(36)24(48-14)32-12-31-17-21(26)29-11-30-22(17)32/h11-14,18-20,24,33,36-37H,4-10H2,1-3H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,18-,19+,20-,24-/m1/s1 > InChIKey=QHHKKMYHDBRONY-XQUJUNONSA-N > 18 > 76.12218096809261 > 0 > 10 > 853.151987801 > 0 > C25H42N7O18P3S > 0 > {[(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3S)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > -0.62 > -7.138871154966354 > -2.32 > 853.623 > 1 > 3 > -4 > 1.833404517617852 > 0.8252479627216065 > 4.946047024039826 > 383.8599999999999 > 183.02840000000003 > 22 > 0 > 4.07e+00 g/l > [(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[({hydroxy[hydroxy(3S)-3-hydroxy-3-({2-[(2-{[(3R)-3-hydroxybutanoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-2,2-dimethylpropoxyphosphoryl]oxyphosphoryl}oxy)methyl]oxolan-3-yl]oxyphosphonic acid > 0 > DB03612 > experimental > 3-Hydroxybutyryl-Coenzyme A $$$$