46833780 -OEChem-12152013043D 57 61 0 0 0 0 0 0 0999 V2000 1.6391 2.1712 2.5123 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 -2.7470 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 -0.4034 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3064 -0.3833 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8398 0.9300 0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5366 0.8577 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -2.6084 0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1443 -2.4669 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.7882 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1910 -1.5081 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1435 -1.6412 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2475 -1.2696 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -1.9301 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6090 -2.0559 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4913 -1.0101 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5734 0.5966 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8827 -0.4680 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7799 0.8619 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1133 -1.1144 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5138 0.0537 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6265 1.6083 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6032 2.0482 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 1.9075 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9573 -3.1202 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0442 2.7146 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9549 2.5229 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0425 -4.6087 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8372 3.8558 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 3.6643 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1890 4.3307 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3244 0.1537 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0304 -0.8618 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5791 -2.4052 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 -2.5473 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 -1.0883 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3188 -1.0588 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9204 -2.5159 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8427 -2.7329 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2731 -1.1877 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2137 -1.5793 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9381 -1.7117 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9224 0.0700 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6692 1.1463 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4181 -0.4570 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1199 0.6389 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 2.2438 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8676 2.2599 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1269 2.5378 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5219 2.5578 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7756 1.4011 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6208 2.0157 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0943 -5.0756 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8207 -4.9831 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2856 -4.9101 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 4.3873 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0221 4.0339 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8065 5.2192 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 5 23 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 12 1 0 0 0 0 7 24 2 0 0 0 0 8 19 2 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 17 2 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 36 1 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 18 22 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 22 26 2 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 26 29 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 30 2 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > DB16074 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UCMNDPDJRSEZPL-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CC1)C1=C2N=C(N(C3CCOCC3)C2=NC(C)=N1)C1=CC=CC=C1Cl > InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3 > UCMNDPDJRSEZPL-UHFFFAOYSA-N > C22H27ClN6O > 426.95 > 426.1934872 > 6 > 57 > 0.756723303200486 > 47.09758942112567 > 1 > 0 > 0 > 0 > 8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)-9H-purine > 3.15 > 3.6565760356666663 > -3.49 > 0 > 1 > 5 > 1 > 7.490456648358195 > 59.31 > 130.2806 > 3 > 1 > 1.38e-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 $$$$