72163100 -OEChem-12152013053D 66 71 0 1 0 0 0 0 0999 V2000 -7.0216 -0.1036 -1.0254 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6722 -2.7099 1.1030 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6316 4.4544 -0.6076 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6125 3.6621 -0.1326 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.8005 5.3317 1.0107 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4548 -4.7520 1.3940 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0770 1.4663 -2.0097 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3822 2.6845 0.2094 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4825 -0.4749 -2.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5085 1.9420 0.7577 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6315 0.2471 -0.6713 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8261 1.1851 -0.4753 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -1.8580 -2.2428 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1852 0.4169 1.3899 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8938 -0.1566 -0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3315 -0.2385 -0.1287 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4093 0.7988 1.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5687 0.3762 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5547 -1.4004 -0.9981 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -0.6552 -0.3208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0377 0.5614 -0.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5616 -0.1812 -0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9597 -0.4060 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -1.1682 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5665 0.9343 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 1.8060 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3232 -1.3797 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1211 0.2117 2.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0652 0.3994 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8615 3.2100 1.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2238 0.1359 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4784 -0.5482 -1.5863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9845 -1.2717 1.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 -0.2579 -1.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1141 -1.5211 -2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6304 -1.2396 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 -2.5660 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4809 4.1680 0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1251 -1.2914 2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1823 -0.4407 2.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8359 -3.6125 0.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5404 -2.2860 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1431 -3.4725 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 0.2771 -1.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4312 1.2017 1.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5302 1.4704 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3728 -0.0157 1.4565 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6507 -2.3364 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 -1.4633 -1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 -1.0905 0.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7848 -1.4178 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3045 0.8615 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1022 -0.1787 2.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8227 -0.5863 2.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2220 0.9791 3.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 3.0342 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 3.6642 1.8127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1601 0.3370 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4970 1.8522 -0.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 0.9188 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1439 -1.9198 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5755 -2.0866 -3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1903 -1.9541 3.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0849 -0.4318 3.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5580 -2.1768 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8513 -4.2875 0.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 38 1 0 0 0 0 5 38 1 0 0 0 0 6 41 1 0 0 0 0 7 25 2 0 0 0 0 8 26 2 0 0 0 0 9 34 2 0 0 0 0 10 17 1 0 0 0 0 10 26 1 0 0 0 0 10 30 1 0 0 0 0 11 21 1 0 0 0 0 11 34 1 0 0 0 0 11 58 1 0 0 0 0 12 25 1 0 0 0 0 12 29 1 0 0 0 0 12 59 1 0 0 0 0 13 24 1 0 0 0 0 13 35 2 0 0 0 0 14 29 1 0 0 0 0 14 40 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 23 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 16 44 1 0 0 0 0 17 28 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 21 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 26 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 22 31 1 0 0 0 0 23 29 2 0 0 0 0 23 33 1 0 0 0 0 27 36 2 0 0 0 0 27 37 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 30 38 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 32 2 0 0 0 0 31 60 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 39 2 0 0 0 0 33 61 1 0 0 0 0 35 62 1 0 0 0 0 36 42 1 0 0 0 0 37 41 2 0 0 0 0 39 40 1 0 0 0 0 39 63 1 0 0 0 0 40 64 1 0 0 0 0 41 43 1 0 0 0 0 42 43 2 0 0 0 0 42 65 1 0 0 0 0 43 66 1 0 0 0 0 M END > DB16098 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QIVUCLWGARAQIO-OLIXTKCUSA-N/SDF?record_type=3d > C[C@@H]1[C@@H](C[C@H](NC(=O)C2=CN=C3C[C@]4(CC3=C2)C(=O)NC2=C4C=CC=N2)C(=O)N1CC(F)(F)F)C1=C(F)C(F)=CC=C1F > InChI=1S/C29H23F6N5O3/c1-13-16(22-18(30)4-5-19(31)23(22)32)8-20(26(42)40(13)12-29(33,34)35)38-25(41)15-7-14-9-28(10-21(14)37-11-15)17-3-2-6-36-24(17)39-27(28)43/h2-7,11,13,16,20H,8-10,12H2,1H3,(H,38,41)(H,36,39,43)/t13-,16-,20+,28+/m1/s1 > QIVUCLWGARAQIO-OLIXTKCUSA-N > C29H23F6N5O3 > 603.525 > 603.170508599 > 5 > 66 > 0.0006434168522898852 > 53.44837946040489 > 1 > 2 > 0 > 0 > (6S)-N-[(3S,5S,6R)-6-methyl-2-oxo-1-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2'-oxo-1',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide > 3.62 > 3.4965956743333333 > -4.36 > 0 > 0 > 6 > 0 > 13.797010665947466 > 11.742139142071903 > 3.8258602347249377 > 104.29 > 141.61659999999995 > 5 > 0 > 2.63e-02 g/l > 5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione > 0 $$$$