72950888 -OEChem-05201910393D 66 71 0 1 0 0 0 0 0999 V2000 -2.4671 6.5143 -0.9623 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0477 -0.5310 2.2849 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0965 -2.2985 1.2926 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3844 1.4820 0.9623 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 2.0060 -1.2238 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7987 1.1360 0.2272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3829 -1.2533 0.7814 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 -0.4414 0.9539 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9408 -3.3773 -0.2383 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9999 -4.4055 -1.2999 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1600 -3.3903 -1.2983 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7318 -0.8512 1.3433 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2394 0.4162 0.7133 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 -2.3886 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 0.5148 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -2.3145 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 -0.7365 2.8691 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6713 -1.0931 0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7549 1.8436 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8385 2.9585 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 2.7169 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9928 -0.5188 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 -0.6302 -0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7999 -3.3731 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1056 4.2414 -0.7775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8083 3.7582 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9011 -0.8071 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3632 0.3260 -0.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2775 -0.9223 0.6576 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 -1.4345 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3021 -4.3443 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 5.2815 -0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0704 5.0406 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 -0.2508 1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6420 0.8823 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5504 0.5940 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1098 -2.0186 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8859 -2.5310 -1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9139 -2.8229 -0.6915 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6155 0.8237 -0.9003 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8624 0.0916 -0.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9584 2.1072 -1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 -1.7065 1.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0197 0.0502 3.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3610 -1.6766 3.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6991 -0.5166 3.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 4.4489 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 3.5781 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6283 -1.4636 2.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6660 0.5622 -1.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4430 -0.3054 1.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 -1.2208 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -5.1864 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3811 5.8522 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9096 1.5453 -1.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7803 -2.6356 -1.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 -4.1795 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 -3.1577 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5618 -3.6766 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0918 0.1553 -1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0511 2.6177 -1.9793 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5886 -0.8302 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5890 1.9069 -2.5127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5167 -0.1653 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4280 0.7024 0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4845 2.8078 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 34 1 0 0 0 0 3 37 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 36 1 0 0 0 0 6 40 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 18 2 0 0 0 0 9 14 2 0 0 0 0 9 31 1 0 0 0 0 10 24 1 0 0 0 0 10 31 2 0 0 0 0 11 24 1 0 0 0 0 11 56 1 0 0 0 0 11 57 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 43 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 2 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 25 32 2 0 0 0 0 25 47 1 0 0 0 0 26 33 2 0 0 0 0 26 48 1 0 0 0 0 27 34 1 0 0 0 0 27 49 1 0 0 0 0 28 35 2 0 0 0 0 28 50 1 0 0 0 0 29 37 1 0 0 0 0 29 51 1 0 0 0 0 30 38 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 32 33 1 0 0 0 0 33 54 1 0 0 0 0 34 36 2 0 0 0 0 35 36 1 0 0 0 0 35 55 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 40 41 1 0 0 0 0 40 42 1 0 0 0 0 40 60 1 0 0 0 0 41 62 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 42 61 1 0 0 0 0 42 63 1 0 0 0 0 42 66 1 0 0 0 0 M END > DB14989 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IUVCFHHAEHNCFT-INIZCTEOSA-N/SDF?record_type=3d > CC(C)OC1=C(F)C=C(C=C1)C1=NN([C@@H](C)C2=C(C3=CC=CC(F)=C3)C(=O)C3=CC(F)=CC=C3O2)C2=C1C(N)=NC=N2 > InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1 > IUVCFHHAEHNCFT-INIZCTEOSA-N > C31H24F3N5O3 > 571.56 > 571.183124142 > 7 > 66 > 56.60482772153091 > 0 > 1 > 0 > 0 > 2-[(1S)-1-{4-amino-3-[3-fluoro-4-(propan-2-yloxy)phenyl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}ethyl]-6-fluoro-3-(3-fluorophenyl)-4H-chromen-4-one > 5.20 > 6.134243426666668 > -5.53 > 1 > 6 > 0 > 19.684243137235647 > 4.012962749174305 > 105.15 > 163.2244 > 6 > 0 > 1.68e-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 $$$$