86269224 -OEChem-12152013153D 69 74 0 0 0 0 0 0 0999 V2000 -7.3109 -1.4668 0.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8840 -0.3572 -0.1656 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4258 -2.6903 -0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1069 1.3061 -0.0673 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7058 -0.8937 0.3385 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2765 0.5879 0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9327 3.5899 -0.0505 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 3.1245 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6307 1.1208 0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1393 -1.6410 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 -1.6067 -0.9852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7802 -1.9662 1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0693 -2.7311 -0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 -2.8750 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 -3.2087 1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6562 -3.1497 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2700 -0.3239 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3988 0.9302 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1056 -1.5017 -0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4878 1.7968 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6571 1.0023 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 3.1640 -0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9702 2.6450 -0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8851 -1.0112 -0.8728 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6082 0.4684 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.7140 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1615 0.8139 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0988 -1.2323 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0441 1.2502 0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2561 -2.7491 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5322 -0.6053 -1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 2.4723 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9764 2.6389 0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8531 0.5434 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 3.2693 0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -0.7760 -0.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 -1.4400 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -2.0915 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2452 -1.1134 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1590 -2.5871 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6987 -3.7467 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5162 -3.7356 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0650 -2.7577 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4783 -4.1096 1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 -3.3064 2.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1038 -4.0927 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 -2.3606 0.9931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9504 -3.5582 -0.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6789 1.3570 -0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9804 3.9288 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9343 -2.0196 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 -0.2988 -1.6547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9799 1.2181 0.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2115 0.5560 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8610 -0.7280 -1.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0024 -1.5029 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8236 0.1953 2.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1325 1.8574 1.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7489 -0.8643 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 4.1388 0.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3134 -3.0153 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9018 -3.2028 0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7179 -3.2163 -0.8167 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6191 -0.7220 -1.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3442 0.4708 -1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1066 -1.0988 -2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8779 3.2453 0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8200 -0.5413 0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6799 4.3529 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 19 1 0 0 0 0 3 48 1 0 0 0 0 4 18 2 0 0 0 0 4 23 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 28 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 6 29 1 0 0 0 0 7 22 1 0 0 0 0 7 23 2 0 0 0 0 8 23 1 0 0 0 0 8 32 1 0 0 0 0 8 60 1 0 0 0 0 9 32 2 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 34 2 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 30 64 1 0 0 0 0 31 63 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 35 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > DB16218 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YPJRHEKCFKOVRT-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)N1CCN(CC1)C1=CC=C(NC2=NC=C3C=C4N(C3=N2)C2(CCCCC2)CNC4=O)N=C1 > InChI=1S/C26H34N8O/c1-18(2)32-10-12-33(13-11-32)20-6-7-22(27-16-20)30-25-28-15-19-14-21-24(35)29-17-26(8-4-3-5-9-26)34(21)23(19)31-25/h6-7,14-16,18H,3-5,8-13,17H2,1-2H3,(H,29,35)(H,27,28,30,31) > YPJRHEKCFKOVRT-UHFFFAOYSA-N > C26H34N8O > 474.613 > 474.285557747 > 7 > 69 > 0.9424591293548894 > 54.609441886355725 > 1 > 2 > 0 > 0 > 12'-({5-[4-(propan-2-yl)piperazin-1-yl]pyridin-2-yl}amino)-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(13'),7',9',11'-tetraen-6'-one > 3.49 > 3.5095106726666674 > -3.55 > 0 > 1 > 6 > 1 > 15.65329886073812 > 11.588231425105933 > 8.190288051343769 > 91.21 > 137.6804 > 4 > 1 > 1.34e-01 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 $$$$