137434175 -OEChem-12152013043D 65 69 0 0 0 0 0 0 0999 V2000 -3.1869 3.6780 -0.0450 F 0 0 0 0 0 0 0 0 0 0 0 0 8.1826 1.7442 -0.5150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1068 -2.4292 1.2050 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5562 0.0926 0.8069 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3590 0.3035 0.2699 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7188 1.3772 0.0589 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -3.1987 -0.8225 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5765 -3.6415 1.0462 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2212 0.6142 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 0.4574 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5976 -0.1186 -0.6713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5440 0.6691 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9037 0.9523 1.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1799 0.3823 -0.9466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9405 2.0731 0.3634 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7870 -0.2207 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0597 2.6257 -0.5124 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8591 0.4590 -1.0461 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0287 0.2147 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6078 -1.0339 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 -1.0912 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 0.0893 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 1.3185 -0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 -2.2434 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -2.4311 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1334 0.0652 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 2.4909 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 1.2531 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 2.4672 -0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3378 1.2237 -0.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1953 -4.0336 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0772 1.1731 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 -5.2826 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2565 1.6862 0.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 1.0135 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 -0.5987 2.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5579 -1.1974 -0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1896 0.0087 -1.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1428 0.7449 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5505 -0.9237 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2761 0.7291 2.3393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9015 2.0406 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2065 1.4201 -1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 -0.2251 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2980 2.0237 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0977 2.7708 0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5345 -1.1961 -0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1894 -0.3980 0.8047 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3960 3.5911 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7191 2.7865 -1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7733 -0.1431 -1.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5386 0.5652 -2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9285 -2.6267 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0492 -3.2704 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5500 -2.4770 0.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6819 -0.8670 -0.4747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 3.4065 -0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6665 2.1058 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6281 0.3590 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8044 0.2784 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1586 1.1532 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8440 2.0487 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7643 -5.2656 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4047 -6.1413 -0.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 -5.4355 -1.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 7 24 2 0 0 0 0 7 31 1 0 0 0 0 8 31 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 13 41 1 0 0 0 0 13 44 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 45 1 0 0 0 0 16 48 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > DB16068 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CQOJHAJWCDJEAT-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=CC(F)=C2N=C(N3CCC(CC3)NC3CCOCC3)C(C3=NC(C)=NO3)=C(C)C2=C1 > InChI=1S/C25H32FN5O2/c1-4-17-13-20-15(2)22(25-27-16(3)30-33-25)24(29-23(20)21(26)14-17)31-9-5-18(6-10-31)28-19-7-11-32-12-8-19/h13-14,18-19,28H,4-12H2,1-3H3 > CQOJHAJWCDJEAT-UHFFFAOYSA-N > C25H32FN5O2 > 453.562 > 453.254003453 > 6 > 65 > 0.9997522763129645 > 50.78735932808527 > 1 > 1 > 0 > 0 > 1-[6-ethyl-8-fluoro-4-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinolin-2-yl]-N-(oxan-4-yl)piperidin-4-amine > 4.09 > 4.447235294999999 > -3.71 > 0 > 1 > 5 > 1 > 10.451281494637175 > 76.31 > 138.5952 > 5 > 1 > 8.88e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$