447873 -OEChem-10051719543D 69 73 0 0 0 0 0 0 0999 V2000 -2.5046 -3.8626 -2.1800 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -5.9995 0.2444 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.9185 0.8411 0.5316 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0214 0.3378 -1.2139 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4259 2.0405 0.5305 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3913 -1.1372 -0.3600 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 1.0463 0.6776 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 1.4074 2.6496 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1798 0.6339 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3321 2.1847 -0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6678 0.0066 -1.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 0.4775 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2919 3.2767 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6175 0.8432 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 0.0833 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 2.8579 -1.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0873 0.4330 -1.4999 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0126 1.5323 -2.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0458 0.5447 -2.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6058 0.9963 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8219 0.0557 0.7710 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0858 2.2229 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 -1.1621 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 0.5073 1.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 1.4817 1.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5851 3.1895 -0.1465 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -2.3212 0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 0.3858 2.8367 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 4.6356 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 0.8573 3.3787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5953 -2.5328 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3742 -3.2451 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4141 -3.6620 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4449 -4.3741 1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -4.5826 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 1.7061 -0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 2.5119 -1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9533 0.2163 -2.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7191 -1.0863 -1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 -0.5802 0.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 1.0142 1.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 4.1984 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 3.5153 -2.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3469 0.9264 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 0.0415 -1.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3884 3.6370 -1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0630 2.7746 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3406 0.1954 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2487 -0.4821 -2.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0567 1.2313 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8615 1.6625 -3.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3965 0.0332 -3.1877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9840 1.6112 -2.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5679 2.0823 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3623 0.8115 0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1142 -0.6634 -1.0407 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2711 2.3271 1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 2.3812 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1400 2.4030 1.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5217 3.0160 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1117 3.0193 -1.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3015 -0.0494 3.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8381 4.8553 0.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4128 5.3121 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2301 4.8501 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8330 0.8043 4.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 -1.8127 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 -3.0975 2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3734 -5.0811 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 35 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 56 1 0 0 0 0 5 10 1 0 0 0 0 5 25 1 0 0 0 0 5 57 1 0 0 0 0 6 15 2 0 0 0 0 6 23 1 0 0 0 0 7 24 2 0 0 0 0 7 25 1 0 0 0 0 8 25 2 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 37 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 31 67 1 0 0 0 0 32 34 2 0 0 0 0 32 68 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 M END > DB02388 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQFRSHRWRKYNDE-UHFFFAOYSA-N/SDF?record_type=3d > CCCN1C(=NC(=C1C1=CC=NC(NC2CCCCC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCNCC1 > InChI=1S/C27H34Cl2N6/c1-2-16-35-25(23-12-15-31-27(33-23)32-20-6-4-3-5-7-20)24(19-8-9-21(28)22(29)17-19)34-26(35)18-10-13-30-14-11-18/h8-9,12,15,17-18,20,30H,2-7,10-11,13-14,16H2,1H3,(H,31,32,33) > UQFRSHRWRKYNDE-UHFFFAOYSA-N > C27H34Cl2N6 > 513.505 > 512.222200532 > 5 > 69 > 1.0092559221310564 > 57.18759871018157 > 0 > 2 > 0 > 0 > N-cyclohexyl-4-[4-(3,4-dichlorophenyl)-2-(piperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine > 6.38 > 6.4059909993333335 > -5.36 > 1 > 1 > 5 > 1 > 15.072496379016972 > 9.998684763587764 > 67.66 > 144.88819999999998 > 7 > 0 > 2.23e-03 g/l > biotin > 0 $$$$