Mrv1909 12201919042D 63 67 0 0 0 0 999 V2000 5.0957 1.6452 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 0.3421 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 0.1951 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -7.4959 1.2180 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.7470 0.0052 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1733 -0.2467 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2529 1.8107 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2532 0.6789 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1633 1.0952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8370 -0.4110 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5898 -0.2885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4378 -0.4730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4053 0.8634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0127 -1.2604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1681 2.1720 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0490 0.6058 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1065 -0.8443 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9428 1.8302 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1080 1.7711 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8837 0.6649 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 0.4877 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4371 4.0641 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1130 1.7491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.9434 3.3903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 0.7207 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0060 1.0146 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0540 -2.2982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.0540 -3.6261 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5492 -2.1371 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.2636 -3.3746 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5492 -4.6121 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7419 1.2421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2581 0.5738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 0.4890 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4050 1.9952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 1.5789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5898 1.0576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8315 1.2045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5846 0.8676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2529 1.3514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0113 -0.4354 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7954 -0.1791 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3429 0.0483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2814 -0.8458 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7977 -1.5140 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6743 1.4983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8347 -2.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5725 -2.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8347 -3.3746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 1.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5492 -3.7871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2636 -2.5496 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8488 1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5171 1.7921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 1.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9385 1.9391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6916 1.6021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8537 2.7596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5219 3.2434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3599 2.0859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2750 2.9066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6841 4.4009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1978 0.9284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 50 1 0 0 0 0 1 53 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 2 10 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 2 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 34 5 1 6 0 0 0 6 33 1 0 0 0 0 7 37 2 0 0 0 0 11 43 1 0 0 0 0 14 41 1 0 0 0 0 14 45 1 0 0 0 0 15 40 2 0 0 0 0 42 16 1 6 0 0 0 44 17 1 1 0 0 0 21 53 2 0 0 0 0 22 59 1 0 0 0 0 22 62 1 0 0 0 0 23 60 1 0 0 0 0 23 63 1 0 0 0 0 24 61 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 26 46 1 0 0 0 0 45 27 1 1 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 48 2 0 0 0 0 28 49 1 0 0 0 0 29 47 2 0 0 0 0 29 52 1 0 0 0 0 30 51 1 0 0 0 0 30 52 2 0 0 0 0 31 51 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 32 36 1 0 0 0 0 33 34 1 0 0 0 0 33 37 1 0 0 0 0 38 39 1 0 0 0 0 39 40 1 0 0 0 0 41 42 1 0 0 0 0 41 43 1 1 0 0 0 42 44 1 0 0 0 0 44 45 1 0 0 0 0 46 50 1 0 0 0 0 47 49 1 0 0 0 0 49 51 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 57 60 1 0 0 0 0 58 59 2 0 0 0 0 59 61 1 0 0 0 0 60 61 2 0 0 0 0 M END > DB03179 > drugbank > COC1=CC(\C=C\C(=O)SCCNC(=O)CCNC(=O)C2(O)[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@@H]3OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)C2(C)C)=CC(OC)=C1O > InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32?/m1/s1 > HJGDVDUGXUSOGA-ADTMLPBESA-N > C32H44N7O20P3S > 971.713 > 971.157467109 > 20 > 107 > -3.960058213750699 > 87.72774720077275 > 0 > 10 > 0 > 0 > {[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(1R)-2-hydroxy-2-({2-[(2-{[(2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3,3-dimethylcyclopropoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid > 0.43 > -4.138644412800861 > -2.51 > 1 > -4 > 5 > -4 > 0.8998854488548915 > 0.823514023469168 > 4.8865130149940965 > 402.3199999999999 > 215.19739999999996 > 22 > 0 > 3.03e+00 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 > DB03179 > EXPT02943 > experimental > Sinapoyl coenzyme A $$$$