45270144 -OEChem-10051722483D 62 64 0 0 0 0 0 0 0999 V2000 -9.4644 2.0783 0.1370 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0551 1.5254 -1.9256 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.8719 0.0573 -0.5539 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8783 3.4220 -1.1269 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 3.0351 -0.6526 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -0.2676 2.0590 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9175 0.7325 2.4311 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7751 -0.1340 -2.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7560 -0.9973 1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1877 -1.4339 -1.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8563 -1.0036 -0.1279 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3709 0.3282 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6682 -0.0047 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0867 -0.4280 -1.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5485 -2.7822 0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5679 -1.6611 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3704 1.4333 0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1341 -2.3157 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5082 -1.7952 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4367 -2.4008 -1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 0.2960 3.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1485 1.9220 2.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2254 0.8190 -3.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0282 -0.7907 -2.5147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -1.4455 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -1.3601 1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8865 -1.9658 -1.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8650 2.6940 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -0.4563 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 -0.0677 0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6587 0.9472 1.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6302 -0.7105 -0.5638 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 0.6761 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9507 1.3190 0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9222 -0.3387 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9639 1.0740 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 -3.3687 1.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7668 -3.4792 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2770 1.0987 -0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7132 1.7253 1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0387 -1.7273 2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -2.8021 -2.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 -0.5368 3.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6256 2.8047 2.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 1.8465 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 2.0814 3.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8397 -0.0380 2.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2319 1.1036 4.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0371 0.3298 -4.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2756 1.2413 -2.8072 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9259 1.6427 -3.3231 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6761 -0.8535 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8414 -1.8086 -2.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5800 -0.2552 -3.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2305 -0.9708 2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4182 -2.0376 -2.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 -1.0686 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1832 1.4648 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1746 -1.5324 -1.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 2.1125 1.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4102 -0.8509 -1.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5498 4.2358 -1.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 28 1 0 0 0 0 4 62 1 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 8 14 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 25 1 0 0 0 0 11 29 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 28 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 19 41 1 0 0 0 0 20 27 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 58 1 0 0 0 0 32 35 2 0 0 0 0 32 59 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 33 36 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 M END > DB12524 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XEOSTBFUCNZKGS-UHFFFAOYSA-N/SDF?record_type=3d > CN(C)C1=NC(CC2=CC=C(NC(=O)C3=CC=C(C=C3)C(F)(F)F)C=C2)=NC(N(C)C)=C1CC(O)=O > InChI=1S/C25H26F3N5O3/c1-32(2)22-19(14-21(34)35)23(33(3)4)31-20(30-22)13-15-5-11-18(12-6-15)29-24(36)16-7-9-17(10-8-16)25(26,27)28/h5-12H,13-14H2,1-4H3,(H,29,36)(H,34,35) > XEOSTBFUCNZKGS-UHFFFAOYSA-N > C25H26F3N5O3 > 501.51 > 501.198774206 > 7 > 62 > 50.134340989914655 > 1 > 2 > 0 > 0 > 2-[4,6-bis(dimethylamino)-2-({4-[4-(trifluoromethyl)benzamido]phenyl}methyl)pyrimidin-5-yl]acetic acid > 4.33 > 2.9683105384760498 > -4.41 > 1 > 3 > 0 > 13.659394235794828 > 3.85680427108338 > 7.089639095427974 > 98.66000000000001 > 134.3676 > 9 > 0 > 1.96e-02 g/l > [4,6-bis(dimethylamino)-2-({4-[4-(trifluoromethyl)benzamido]phenyl}methyl)pyrimidin-5-yl]acetic acid > 0 $$$$