23650961 -OEChem-10051722473D 61 64 0 0 0 0 0 0 0999 V2000 8.8809 -0.5511 -1.1885 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 0.6828 1.2447 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -0.5112 1.5582 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1936 1.4384 0.1432 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 1.1857 -0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9545 -1.0213 0.1039 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2975 -0.1326 0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1067 1.0184 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6596 -1.4463 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7991 0.1427 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6043 0.7047 -0.4783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1719 -1.6784 -0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4198 1.4025 0.8213 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3199 -0.8106 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 1.7411 0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7718 0.5317 0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8705 0.2368 0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1862 -0.6280 1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2725 0.1036 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3335 0.7292 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 -0.6511 -0.2178 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1220 1.2617 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 -1.4396 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5206 1.3851 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6547 0.5849 -0.8744 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5925 -0.8025 -0.7251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -1.7793 1.9220 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3736 -2.9258 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9555 1.2285 -1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5727 -0.2276 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7713 1.2183 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9744 1.9430 0.0957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1640 -2.2867 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 -1.4328 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 0.2528 -1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2531 -0.7213 0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1251 1.5330 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9742 0.6594 0.5548 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5196 -1.8413 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3753 -2.5984 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6842 1.2753 1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9672 2.2746 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5313 -1.7208 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7478 -0.9260 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8446 0.0068 -1.7349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 1.9041 -0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7276 2.6755 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 0.0291 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7748 2.1553 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5442 1.9987 -0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5548 2.4635 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4921 -1.3994 -0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7625 -1.4481 2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2180 -2.2738 2.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1700 -2.5314 1.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6735 -3.4039 -1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3768 -3.2954 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0631 -3.2345 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5249 0.6039 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8027 2.1965 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5532 1.3860 -0.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 16 1 0 0 0 0 3 18 2 0 0 0 0 4 16 2 0 0 0 0 4 22 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 49 1 0 0 0 0 6 19 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 22 2 0 0 0 0 18 27 1 0 0 0 0 20 21 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 25 26 2 0 0 0 0 25 29 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 M END > DB12522 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FCRFVPZAXGJLPW-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCC(CCCNC2=NC=C(C3=NC4=C(C)C=C(C)C=C4N3)C(C)=N2)CC1 > InChI=1S/C23H32N6/c1-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18/h12-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26) > FCRFVPZAXGJLPW-UHFFFAOYSA-N > C23H32N6 > 392.551 > 392.268845054 > 5 > 61 > 47.99732303714061 > 1 > 2 > 0 > 0 > 5-(4,6-dimethyl-1H-1,3-benzodiazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine > 4.72 > 3.969131461 > -4.88 > 1 > 4 > 1 > 15.95406632348266 > 11.897590095486182 > 9.413957442759832 > 69.72999999999999 > 131.09619999999998 > 6 > 1 > 5.17e-03 g/l > 5-(4,6-dimethyl-1H-1,3-benzodiazol-2-yl)-4-methyl-N-[3-(1-methylpiperidin-4-yl)propyl]pyrimidin-2-amine > 0 $$$$