57495353 -OEChem-03312315523D 57 60 0 1 0 0 0 0 0999 V2000 -2.4175 -2.5750 1.5903 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5821 -2.4854 1.7754 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6831 -3.2777 -0.0323 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8177 -4.1298 1.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7018 -1.2026 -0.6411 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9916 -2.0949 -0.0312 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 0.7018 -0.3650 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3254 2.0404 0.1145 N 0 0 3 0 0 0 0 0 0 0 0 0 3.4716 2.9035 -0.2820 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9534 4.6993 0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 0.8135 -0.9871 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 0.1843 -0.6747 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8344 0.0129 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -1.2397 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3683 -1.3317 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1392 2.4339 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4354 2.0460 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 1.4501 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 -3.4549 0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4742 3.4873 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9555 3.7919 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 4.2738 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 -4.0968 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 1.1865 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1639 4.1954 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -5.5796 -1.0927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4308 -0.0895 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5327 1.5867 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5345 -0.9145 0.3066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 -0.4203 -0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5562 -2.2821 0.8955 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7535 -0.6328 -1.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5220 0.8267 -1.4074 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7112 0.8162 1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 -0.0507 0.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 -1.4854 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0074 -1.4314 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1421 -1.8547 1.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -1.2280 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 0.0433 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1224 0.6717 -0.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1063 0.9929 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 3.8338 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4018 3.7104 -1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 4.1443 1.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5147 5.3419 0.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4287 -3.6456 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1481 -3.9246 -2.0243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9780 4.9057 -0.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0648 -6.0673 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8748 -6.0499 -2.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -5.7842 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5934 -0.4501 1.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 2.5569 -1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5552 -1.3737 -1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4162 -0.4004 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1623 0.2573 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 19 2 0 0 0 0 5 30 1 0 0 0 0 5 32 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 7 12 1 0 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 17 2 0 0 0 0 9 25 1 0 0 0 0 10 21 1 0 0 0 0 10 25 2 0 0 0 0 11 28 2 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 2 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > DB16217 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MWKYMZXCGYXLPL-ZDUSSCGKSA-N/SDF?record_type=3d > CCC(=O)N1CC[C@@H](C1)NC1=C2CN(CCC2=NC=N1)C1=CN=C(OC)C(=C1)C(F)(F)F > InChI=1S/C21H25F3N6O2/c1-3-18(31)30-6-4-13(10-30)28-19-15-11-29(7-5-17(15)26-12-27-19)14-8-16(21(22,23)24)20(32-2)25-9-14/h8-9,12-13H,3-7,10-11H2,1-2H3,(H,26,27,28)/t13-/m0/s1 > MWKYMZXCGYXLPL-ZDUSSCGKSA-N > C21H25F3N6O2 > 450.466 > 450.199108558 > 7 > 57 > 0.21177161976590317 > 43.46429294267205 > 1 > 1 > 0 > 1 > 1-[(3S)-3-({6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-5H,6H,7H,8H-pyrido[4,3-d]pyrimidin-4-yl}amino)pyrrolidin-1-yl]propan-1-one > 2.010438909000001 > 1 > 0 > 4 > 0 > 18.211622254344007 > 5.4322365727073745 > 83.48 > 115.07990000000004 > 6 > 1 > 4-{1-[4-cyclobutyl-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoyl]piperidin-4-yl}benzonitrile > 0 $$$$