216454 -OEChem-02082014583D 49 52 0 1 0 0 0 0 0999 V2000 7.8570 -0.8306 -2.0420 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3720 -1.7647 -0.3073 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6635 0.2545 0.6877 N 0 0 2 0 0 0 0 0 0 0 0 0 3.4264 0.5214 0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2904 -1.6678 -0.0857 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 -3.1751 1.4928 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5631 2.4643 0.2938 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1848 1.6032 0.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6598 1.5996 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2890 -0.6476 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7905 0.2398 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -0.6930 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3652 -1.1351 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8609 0.6734 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8814 -1.0747 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1157 -2.0542 1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5759 -2.9097 0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5781 -0.0673 -0.8038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5126 1.5610 0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1254 -0.2999 -0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9624 0.0815 -0.8887 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8968 1.7098 0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0259 1.0467 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3561 -0.9421 -0.9327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6217 0.9702 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1792 1.7648 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5093 -0.2240 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4208 1.1296 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6024 1.8657 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 2.3237 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 1.9374 -0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0796 2.5697 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7640 1.4766 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0820 -0.3531 -1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9488 -1.6808 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0399 0.6493 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 0.9002 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1228 -1.8902 -1.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1445 -0.4613 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 -1.9897 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2926 -3.5731 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0870 -0.7271 -1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9927 2.1412 1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4113 2.3980 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0739 1.5656 -0.6012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -1.9958 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7001 1.0958 -0.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0946 2.8203 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4702 -0.7331 -0.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 17 1 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 29 3 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 16 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 19 22 2 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 48 1 0 0 0 0 27 28 1 0 0 0 0 27 49 1 0 0 0 0 28 29 1 0 0 0 0 M END > DB07227 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JNUGFGAVPBYSHF-UHFFFAOYSA-N/SDF?record_type=3d > ClC1=CC(=CC=C1)N1CCN(CC2=CN=CN2CC2=CC=C(C=C2)C#N)CC1=O > InChI=1S/C22H20ClN5O/c23-19-2-1-3-20(10-19)28-9-8-26(15-22(28)29)14-21-12-25-16-27(21)13-18-6-4-17(11-24)5-7-18/h1-7,10,12,16H,8-9,13-15H2 > JNUGFGAVPBYSHF-UHFFFAOYSA-N > C22H20ClN5O > 405.88 > 405.135637994 > 4 > 49 > 0.11656424493816132 > 42.35620504226978 > 1 > 0 > 0 > 1 > 4-[(5-{[4-(3-chlorophenyl)-3-oxopiperazin-1-yl]methyl}-1H-imidazol-1-yl)methyl]benzonitrile > 2.96 > 2.729290062666667 > -3.38 > 0 > 0 > 4 > 0 > 17.528163773338182 > 6.130180004583745 > 65.16 > 112.9775 > 5 > 1 > 1.70e-01 g/l > 11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide > 0 $$$$