44623937 -OEChem-12152013043D 62 64 0 1 0 0 0 0 0999 V2000 -0.2224 -2.8594 0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4769 2.6373 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6807 1.9659 -0.6971 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 1.2192 0.7362 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1801 0.4351 -0.8041 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3141 -0.8191 0.8723 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0882 -2.6074 -0.5935 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0133 -2.3052 -1.9772 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2660 0.9307 -1.5607 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7255 2.7326 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1265 -0.0409 -0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6010 1.8198 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 0.6949 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 2.8584 -1.4772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 3.5125 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 2.4614 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 3.1133 0.9754 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0309 2.0659 1.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3375 -0.0970 0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8682 1.5770 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 -0.5548 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9709 -2.1988 1.1608 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0986 -1.8198 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1829 -3.0969 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -2.0577 0.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3287 -3.4390 -0.5927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 -1.8328 2.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5595 -4.2953 -0.8473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4682 0.3509 -2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8690 1.3832 -2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 3.2703 -0.7226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2826 3.4819 0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 -0.5871 -0.0466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5828 -0.7808 -1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3987 2.4063 1.3261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9985 1.3909 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7461 -0.0046 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9454 1.1119 -0.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4041 3.6219 -2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2804 2.2931 -2.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2470 4.1547 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1507 4.1685 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5691 1.8497 -0.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5010 1.7938 0.7246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8077 3.7622 0.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 3.7510 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4281 1.4565 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 2.5796 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9492 0.3483 -1.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1168 -1.2803 0.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0958 -2.6077 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0719 -4.0334 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 -3.9815 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3980 -2.5210 -1.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -2.7280 3.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 -1.3631 2.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0408 -1.1445 2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5039 -5.2375 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4711 -3.7703 -0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6424 -4.5320 -1.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 -3.2510 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9511 -1.9237 -1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 14 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 49 1 0 0 0 0 6 19 2 0 0 0 0 6 25 1 0 0 0 0 7 23 1 0 0 0 0 7 25 2 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 8 62 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 17 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 50 1 0 0 0 0 24 26 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 26 28 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 M END > DB16076 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LFMPVTVPXHNXOT-HNNXBMFYSA-N/SDF?record_type=3d > CCC[C@H](C)OC1=NC(N)=C2NC(=O)N(CCCCCN3CCCCC3)C2=N1 > InChI=1S/C20H34N6O2/c1-3-10-15(2)28-19-23-17(21)16-18(24-19)26(20(27)22-16)14-9-5-8-13-25-11-6-4-7-12-25/h15H,3-14H2,1-2H3,(H,22,27)(H2,21,23,24)/t15-/m0/s1 > LFMPVTVPXHNXOT-HNNXBMFYSA-N > C20H34N6O2 > 390.532 > 390.274324359 > 6 > 62 > 0.9989110095790671 > 45.31100009154807 > 1 > 2 > 0 > 1 > 6-amino-2-[(2S)-pentan-2-yloxy]-9-[5-(piperidin-1-yl)pentyl]-8,9-dihydro-7H-purin-8-one > 3.46 > 3.779378017666667 > -3.70 > 1 > 1 > 3 > 1 > 19.139466369946735 > 12.339089570775553 > 9.93856761598912 > 96.61 > 114.07609999999998 > 10 > 1 > 7.85e-02 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$