135390910 -OEChem-05201911173D 69 74 0 1 0 0 0 0 0999 V2000 -3.0152 -4.5420 0.9547 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 2.3377 -0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0395 3.9779 1.0912 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2771 -2.6901 -0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0976 -2.1673 0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7835 -4.4566 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1743 -0.1316 2.0591 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2692 0.2203 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8885 -0.2320 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 1.2305 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7907 0.0323 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 2.9682 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 3.1476 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0419 3.1774 1.6796 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5304 3.3568 -0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9961 1.1262 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7730 2.1334 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6307 0.9528 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2200 -1.2351 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8546 -1.4086 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -0.3147 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 4.2415 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5530 3.8796 2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9901 -3.1259 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1245 -2.6198 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -1.5831 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9778 -0.8780 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6615 0.0265 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4638 -3.9566 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4596 -4.8388 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2090 -1.1020 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2893 -0.9227 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6450 0.8922 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9370 0.8301 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -0.0625 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9789 1.7362 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8971 0.1072 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0227 1.7853 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 -0.6624 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2535 -0.6511 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 1.7870 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7889 2.6315 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 4.1168 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6684 3.9295 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9410 2.3295 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9781 2.3875 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3626 2.2018 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 2.1131 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 3.0440 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 1.9096 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8401 -2.0887 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6896 4.9134 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -0.4276 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2373 5.2334 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 3.7855 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4497 4.3750 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2539 4.0142 3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3386 3.2863 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9701 4.8667 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9371 -3.4566 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -5.9127 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -1.3586 3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4842 0.3942 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7787 -1.6128 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1581 1.5839 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 -0.1034 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9575 1.2468 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0389 2.6730 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7469 2.0031 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 20 1 0 0 0 0 4 24 1 0 0 0 0 4 60 1 0 0 0 0 5 24 1 0 0 0 0 5 25 2 0 0 0 0 6 24 2 0 0 0 0 6 30 1 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 7 63 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 38 1 0 0 0 0 10 41 1 0 0 0 0 11 16 1 0 0 0 0 11 19 2 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 23 1 0 0 0 0 14 47 1 0 0 0 0 15 22 1 0 0 0 0 15 46 1 0 0 0 0 16 18 2 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 51 1 0 0 0 0 20 21 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 27 1 0 0 0 0 26 31 2 0 0 0 0 27 28 2 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 34 2 0 0 0 0 33 65 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > DB15343 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FZLSDZZNPXXBBB-KDURUIRLSA-N/SDF?record_type=3d > C[C@H]1CN(CC2=CC(=CC(NC3=NC=C(Cl)C(=N3)C3=CNC4=C3C=CC(C)=C4)=C2)C2CC2)C[C@@H](C)N1 > InChI=1S/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/t18-,19+ > FZLSDZZNPXXBBB-KDURUIRLSA-N > C29H33ClN6 > 501.08 > 500.2455228 > 5 > 69 > 56.90917592179071 > 0 > 3 > 0 > 0 > 5-chloro-N-(3-cyclopropyl-5-{[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl}phenyl)-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine > 5.51 > 6.437652705666667 > -5.43 > 1 > 6 > 1 > 14.652092097128126 > 13.217153240132536 > 9.42293840556926 > 68.86999999999999 > 147.37550000000002 > 6 > 0 > 1.88e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$