Mrv1909 10301920552D 57 63 0 0 0 0 999 V2000 -2.3063 -1.1762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -0.7629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5927 0.0675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3081 0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0211 -0.7634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0199 0.0654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8079 0.3228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2961 -0.3469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8098 -1.0183 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 1.3017 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5963 1.7158 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 2.5408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8846 2.9549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3135 2.9518 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1706 2.5409 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5424 2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 3.7801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 4.1909 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8894 3.7751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 3.7739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0263 4.1848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 3.7707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7363 2.9415 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 2.5343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 -1.8072 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8512 -2.0610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8529 -2.8863 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0681 -3.1420 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5824 -2.4752 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8140 -3.9269 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 -2.4764 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8747 -1.1743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8734 -1.9993 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1609 -0.7605 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -1.1720 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2679 -0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -1.1698 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6969 -0.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4120 -1.1674 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6956 0.0688 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1259 -0.7539 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5211 -3.3703 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 -3.0336 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4361 -4.1909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9424 -3.5175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6956 -3.1810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8381 -1.1694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5498 -0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5528 0.0659 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8378 0.4796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1199 0.0677 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2646 0.4782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 0.0623 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 0.4725 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6956 1.2984 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9771 1.7124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 1.2997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 25 1 0 0 0 0 25 9 1 1 0 0 0 12 14 1 0 0 0 0 28 30 1 6 0 0 0 29 31 1 6 0 0 0 13 15 2 0 0 0 0 2 32 1 0 0 0 0 3 4 2 0 0 0 0 32 33 2 0 0 0 0 15 16 1 0 0 0 0 32 34 1 0 0 0 0 6 7 1 0 0 0 0 34 35 1 0 0 0 0 16 17 2 0 0 0 0 35 36 1 0 0 0 0 7 8 2 0 0 0 0 36 37 1 0 0 0 0 17 18 1 0 0 0 0 37 38 1 0 0 0 0 8 9 1 0 0 0 0 38 39 1 0 0 0 0 18 19 2 0 0 0 0 38 40 2 0 0 0 0 19 13 1 0 0 0 0 39 41 1 0 0 0 0 9 5 1 0 0 0 0 27 42 1 1 0 0 0 14 20 2 0 0 0 0 42 43 1 0 0 0 0 4 6 1 0 0 0 0 42 44 2 0 0 0 0 20 21 1 0 0 0 0 43 45 1 0 0 0 0 4 10 1 0 0 0 0 45 46 1 0 0 0 0 41 47 1 0 0 0 0 21 22 2 0 0 0 0 5 6 2 0 0 0 0 22 23 1 0 0 0 0 10 11 1 0 0 0 0 23 24 2 0 0 0 0 41 51 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 50 51 1 0 0 0 0 24 14 1 0 0 0 0 25 26 1 0 0 0 0 52 53 2 0 0 0 0 1 2 2 0 0 0 0 53 54 1 0 0 0 0 11 12 1 0 0 0 0 54 55 2 0 0 0 0 5 1 1 0 0 0 0 55 56 1 0 0 0 0 12 13 1 0 0 0 0 56 57 2 0 0 0 0 57 52 1 0 0 0 0 49 52 1 0 0 0 0 M END > DB12691 > drugbank > CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(N=C2NCC(C1=CC=CC=C1)C1=CC=CC=C1)C(=O)NCCNC(=O)NC1CCN(CC1)C1=NC=CC=C1 > InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1 > ZOTHAEBAWXWVID-HXEFRTELSA-N > C40H47N11O6 > 777.8713 > 777.371078291 > 12 > 104 > 83.6840296154428 > 0 > 7 > 0 > 0 > 6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide > 3.08 > 2.0640757773333314 > -4.47 > 1 > 7 > 0 > 13.154626480263914 > 12.329008686519138 > 6.447056495929951 > 220.78000000000003 > 212.66729999999998 > 14 > 0 > 2.64e-02 g/l > elamipretide > 0 > DB12691 > investigational > UK-432097 $$$$