60165029 -OEChem-12152013173D 70 74 0 1 0 0 0 0 0999 V2000 0.6946 4.3256 0.7005 F 0 0 0 0 0 0 0 0 0 0 0 0 7.9727 -1.1490 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2850 -3.9100 -0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3220 -0.9031 -0.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6824 2.4241 0.6177 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 2.9729 0.4783 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2065 0.3475 0.5032 N 0 0 1 0 0 0 0 0 0 0 0 0 -6.5626 -0.6884 -0.1909 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 0.9199 0.3629 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0919 1.4458 -2.6381 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2382 1.3007 0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0401 0.9885 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8105 -3.3428 0.7583 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2331 -0.3116 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1044 -1.9909 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9475 -2.1379 1.1532 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5393 0.7520 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6033 2.5133 1.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7977 1.7396 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2583 -2.9406 0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7601 -4.4130 1.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5510 -2.8841 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1910 -2.3798 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8725 -0.3574 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6232 1.2669 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4028 0.9683 -1.4182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3097 1.3036 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5207 0.1555 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 2.0853 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 -0.0596 1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9768 0.7511 0.9772 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0843 -4.1660 -1.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7243 -3.6615 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1710 -4.5547 -0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3732 2.0575 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9683 2.6518 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 0.3321 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1749 2.5785 -1.7049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3730 3.0288 0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0320 0.7091 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9974 2.2318 -2.7575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9231 -2.5045 1.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3187 -1.6931 2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1439 -0.0727 -0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4670 1.4952 -0.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0890 1.2001 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1413 3.2326 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7322 3.0141 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2497 2.2366 2.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7200 -2.4650 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8613 -3.8138 0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3198 -2.2490 -0.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1510 -4.0367 2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3417 -5.2963 1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7324 -4.7592 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 -2.6105 -1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6265 -1.7287 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8174 -0.0852 0.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1387 -0.0895 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8265 -4.6841 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 -0.4124 2.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3893 0.9774 1.8640 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6579 -4.8597 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5650 -3.9676 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5861 -5.5530 -0.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6869 3.4584 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5617 -0.7221 0.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3191 3.2231 -1.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7971 -0.0621 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7962 2.5899 -3.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 13 1 0 0 0 0 3 60 1 0 0 0 0 4 14 2 0 0 0 0 5 29 1 0 0 0 0 5 35 1 0 0 0 0 6 19 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 19 1 0 0 0 0 9 27 1 0 0 0 0 9 58 1 0 0 0 0 10 26 2 0 0 0 0 10 41 1 0 0 0 0 11 12 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 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 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 32 1 0 0 0 0 22 56 1 0 0 0 0 23 33 2 0 0 0 0 23 57 1 0 0 0 0 24 28 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 29 2 0 0 0 0 25 31 1 0 0 0 0 26 28 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 59 1 0 0 0 0 29 38 1 0 0 0 0 30 31 2 0 0 0 0 30 61 1 0 0 0 0 31 62 1 0 0 0 0 32 34 2 0 0 0 0 32 63 1 0 0 0 0 33 34 1 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 35 39 2 0 0 0 0 35 40 1 0 0 0 0 36 39 1 0 0 0 0 36 66 1 0 0 0 0 37 40 2 0 0 0 0 37 67 1 0 0 0 0 38 41 2 0 0 0 0 38 68 1 0 0 0 0 40 69 1 0 0 0 0 41 70 1 0 0 0 0 M END > DB16256 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VQYYQSZNRVQLIS-UHFFFAOYSA-N/SDF?record_type=3d > CN1N(C(=O)C(C(=O)NC2=CC(F)=C(OC3=CC=NC4=C3C=CC(OCC(C)(C)O)=C4)C=C2)=C1C)C1=CC=CC=C1 > InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(35(19)4)21-8-6-5-7-9-21)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(11-12-23(25)26)40-18-31(2,3)39/h5-17,39H,18H2,1-4H3,(H,34,37) > VQYYQSZNRVQLIS-UHFFFAOYSA-N > C31H29FN4O5 > 556.594 > 556.212198213 > 6 > 70 > 0.037254431640321974 > 58.81414715757296 > 1 > 2 > 0 > 0 > N-(3-fluoro-4-{[7-(2-hydroxy-2-methylpropoxy)quinolin-4-yl]oxy}phenyl)-1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide > 4.07 > 3.8905390196666674 > -5.13 > 1 > 0 > 5 > 0 > 14.603529260651422 > 12.961968675371702 > 5.58767991658184 > 104.23000000000002 > 152.95939999999996 > 8 > 0 > 4.08e-03 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$