134611040 -OEChem-12152013033D 71 76 0 1 0 0 0 0 0999 V2000 5.8114 -1.5872 -1.8581 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 2.5974 2.0408 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4194 1.1570 -0.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1085 -3.0782 -1.1524 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9059 -4.9427 -1.6464 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 2.0601 0.3119 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6221 0.4432 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5840 -0.4273 -0.1351 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3835 2.2663 -0.4912 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9612 -5.1121 1.5828 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2053 3.3678 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4953 2.2971 -1.4106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8573 3.1779 0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0074 2.2722 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6584 3.1218 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 1.9827 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8652 1.6004 1.7719 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6632 1.4165 0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2764 0.6521 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6784 0.5230 2.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7024 3.3902 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5867 1.6773 2.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8108 -0.8576 -0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5239 -1.3796 -0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 4.5310 -1.3316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9614 -1.5997 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3562 -2.7199 -0.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7758 -2.9319 -1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6635 4.5176 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7173 2.2906 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4973 -3.4840 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3986 3.3799 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9384 -3.7573 -1.3014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 0.0683 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6074 -1.0623 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1348 -1.8407 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 -1.3340 1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0046 -2.8907 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 -2.3841 2.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -3.1625 1.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2376 -4.2383 1.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7947 4.3414 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2773 4.0000 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9194 1.3048 -1.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 2.2535 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6571 2.4919 -2.4781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1012 4.0982 0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 1.4679 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 2.9299 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 3.2123 -1.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 2.0669 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2294 2.8168 0.0846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 1.8802 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3647 2.3559 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5844 1.0960 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1586 0.0255 3.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1683 -0.2209 1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6366 1.5710 2.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5119 1.9844 3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 5.4157 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9398 -1.1435 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3669 -3.1578 -0.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1608 5.3921 -1.9517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3619 -4.5212 -1.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4710 3.3533 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9253 -0.2758 -0.5931 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1427 0.3774 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8859 -3.6428 -1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5486 -0.7347 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4073 -3.4883 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0772 -2.5833 3.1046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 33 1 0 0 0 0 4 68 1 0 0 0 0 5 33 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 8 19 2 0 0 0 0 8 24 1 0 0 0 0 9 21 2 0 0 0 0 9 30 1 0 0 0 0 10 41 3 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 45 1 0 0 0 0 14 48 1 0 0 0 0 14 50 1 0 0 0 0 15 47 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 20 22 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 25 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 27 1 0 0 0 0 25 29 2 0 0 0 0 25 60 1 0 0 0 0 26 28 2 0 0 0 0 26 61 1 0 0 0 0 27 31 2 0 0 0 0 27 62 1 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 29 32 1 0 0 0 0 29 63 1 0 0 0 0 30 32 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 34 35 1 0 0 0 0 34 66 1 0 0 0 0 34 67 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 36 38 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 40 2 0 0 0 0 38 70 1 0 0 0 0 39 40 1 0 0 0 0 39 71 1 0 0 0 0 40 41 1 0 0 0 0 M END > DB16043 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HYBAKUMPISVZQP-DEOSSOPVSA-N/SDF?record_type=3d > OC(=O)C1=CC=C2N=C(CN3CCC(CC3)C3=NC(OCC4=CC=C(C=C4F)C#N)=CC=C3)N(C[C@@H]3CCO3)C2=C1 > InChI=1S/C31H30FN5O4/c32-25-14-20(16-33)4-5-23(25)19-41-30-3-1-2-26(35-30)21-8-11-36(12-9-21)18-29-34-27-7-6-22(31(38)39)15-28(27)37(29)17-24-10-13-40-24/h1-7,14-15,21,24H,8-13,17-19H2,(H,38,39)/t24-/m0/s1 > HYBAKUMPISVZQP-DEOSSOPVSA-N > C31H30FN5O4 > 555.61 > 555.228182629 > 8 > 71 > -0.4567446152621332 > 59.22544913096079 > 1 > 1 > 0 > 0 > 2-[(4-{6-[(4-cyano-2-fluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-{[(2S)-oxetan-2-yl]methyl}-1H-1,3-benzodiazole-6-carboxylic acid > 4.27 > 1.7446016017378654 > -4.42 > 1 > 0 > 6 > -1 > 3.577894050924864 > 7.07687929806085 > 113.50000000000001 > 150.1593 > 9 > 0 > 2.12e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$