46207957 -OEChem-03012315153D 70 74 0 0 0 0 0 0 0999 V2000 2.1351 0.0269 -0.6497 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.2440 0.0583 0.1364 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1279 0.9675 1.7659 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0135 1.8135 -0.2278 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6089 -3.0651 -0.5539 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 1.3215 0.9008 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0984 -4.9785 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6781 2.5552 -1.6805 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0822 2.2664 0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 -0.9496 0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4263 3.2562 -1.7551 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7597 -2.7540 -0.7440 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5215 -0.6998 0.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 -2.3663 -0.7115 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6963 -0.6366 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2850 0.0120 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 0.2766 1.7353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7992 1.4528 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4314 1.7085 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6601 3.6505 0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8688 -2.1554 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3989 -2.3124 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 3.2309 -0.8574 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1550 2.5689 0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1890 2.2523 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -3.5802 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5934 -1.1962 -0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 2.6897 -1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 1.6303 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4442 -3.7317 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7708 2.2622 1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 -1.3477 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -2.6155 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 3.8249 -3.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 1.3188 2.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 1.6319 2.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5765 0.0945 0.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 -1.8986 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8887 -0.2664 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -1.5209 -0.4097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4953 -5.4172 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0372 0.6220 0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2233 -1.5811 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3801 0.0149 -0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0350 -0.5744 -1.6224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 -0.1227 2.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9729 0.2971 1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7260 1.4575 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3191 1.8755 -1.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 2.3175 2.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3390 1.7339 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6153 -0.2410 0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5810 3.7318 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1829 4.0841 -0.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9165 4.2693 0.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0425 4.2561 -0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5226 2.6405 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -4.4567 -0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 2.5000 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3655 -0.4609 -0.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4270 3.2790 -3.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2950 3.7493 -3.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0463 4.8762 -2.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9087 0.8291 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 1.3789 3.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0613 -3.6880 -1.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0672 -1.9067 -0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3711 -5.4717 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2518 -4.7481 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9273 -6.4173 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 42 1 0 0 0 0 3 42 1 0 0 0 0 4 42 1 0 0 0 0 5 21 2 0 0 0 0 6 29 1 0 0 0 0 6 37 1 0 0 0 0 7 30 1 0 0 0 0 7 41 1 0 0 0 0 8 28 2 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 52 1 0 0 0 0 11 23 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 12 33 1 0 0 0 0 12 38 1 0 0 0 0 12 66 1 0 0 0 0 13 37 2 0 0 0 0 13 38 1 0 0 0 0 14 38 2 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 22 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 32 2 0 0 0 0 29 35 2 0 0 0 0 30 33 2 0 0 0 0 31 36 2 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 35 36 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 37 39 1 0 0 0 0 39 40 2 0 0 0 0 39 42 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > DB17570 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ULMMVBPTWVRPSI-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(NC2=NC=C(C(OC3=CC=CC4=C3C(=O)N(C)C4)=N2)C(F)(F)F)C=C(F)C(=C1)C(=O)NC1CCN(C)CC1 > InChI=1S/C28H28F4N6O4/c1-37-9-7-16(8-10-37)34-24(39)17-11-22(41-3)20(12-19(17)29)35-27-33-13-18(28(30,31)32)25(36-27)42-21-6-4-5-15-14-38(2)26(40)23(15)21/h4-6,11-13,16H,7-10,14H2,1-3H3,(H,34,39)(H,33,35,36) > ULMMVBPTWVRPSI-UHFFFAOYSA-N > C28H28F4N6O4 > 588.564 > 588.210816058 > 7 > 70 > 2.01317694441284 > 57.459626051912565 > 1 > 2 > 0 > 0 > 2-fluoro-5-methoxy-4-({4-[(2-methyl-3-oxo-2,3-dihydro-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-N-(1-methylpiperidin-4-yl)benzamide > 3.2764133326666673 > 1 > 1 > 5 > 1 > 13.602385272360648 > 10.836498020172918 > 8.499612681286264 > 108.92000000000002 > 147.21469999999997 > 8 > 0 > 2-fluoro-5-methoxy-4-({4-[(2-methyl-3-oxo-1H-isoindol-4-yl)oxy]-5-(trifluoromethyl)pyrimidin-2-yl}amino)-N-(1-methylpiperidin-4-yl)benzamide > 0 $$$$