159325 -OEChem-10051720493D 66 68 0 1 0 0 0 0 0999 V2000 0.6362 -0.8045 -4.7829 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4592 0.9385 -3.7886 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 -1.0510 -3.0237 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 1.9046 0.5338 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5021 0.0780 1.1746 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 0.2418 -0.8522 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -3.7287 1.6579 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 -3.9116 -0.0197 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3038 -4.0639 2.0132 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5822 -1.0371 0.8686 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 3.4511 0.7666 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7370 -2.0048 -1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4188 3.2823 -0.5693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 -0.0843 -0.1077 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0455 1.7150 1.1274 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 0.9496 0.9607 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2291 0.9283 0.8741 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4688 1.7747 1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3261 0.3900 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5709 -0.1007 -0.9907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9180 1.9307 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2019 0.3052 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 1.2674 2.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 -0.6137 -2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0684 2.8850 1.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6861 -1.1074 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3095 -0.2176 -2.6631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5389 -0.6684 -3.1249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2631 2.8549 0.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 0.3400 1.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8917 -0.2808 -3.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6698 -1.0359 1.7084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1261 0.8546 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.8973 1.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1291 -0.0068 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5789 -2.0649 0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9026 -1.3827 0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 4.6214 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4439 0.5437 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -3.3686 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4701 -1.8261 2.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9223 0.4088 1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2403 0.0650 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 2.6237 0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 2.2051 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8629 1.3918 0.6069 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 2.4956 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7791 0.6288 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2724 2.1369 2.7111 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 0.7926 3.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6045 -0.9420 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2438 3.6012 1.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 3.4690 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1359 2.3469 2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -1.0644 -4.1307 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7106 -1.4320 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3142 1.9226 1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 -3.0416 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1782 -2.0388 0.0048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6845 -2.0541 0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 4.9832 0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0666 5.4038 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9909 4.3752 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2454 -2.5941 2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9497 -0.8438 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8818 -1.8306 3.0453 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 39 1 0 0 0 0 5 39 1 0 0 0 0 6 39 1 0 0 0 0 7 40 1 0 0 0 0 8 40 1 0 0 0 0 9 40 1 0 0 0 0 10 26 1 0 0 0 0 10 36 1 0 0 0 0 11 29 1 0 0 0 0 11 38 1 0 0 0 0 12 26 2 0 0 0 0 13 29 2 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 27 2 0 0 0 0 22 48 1 0 0 0 0 23 30 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 28 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 55 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 37 2 0 0 0 0 34 40 1 0 0 0 0 35 37 1 0 0 0 0 35 39 1 0 0 0 0 36 41 1 0 0 0 0 36 58 1 0 0 0 0 36 59 1 0 0 0 0 37 60 1 0 0 0 0 38 61 1 0 0 0 0 38 62 1 0 0 0 0 38 63 1 0 0 0 0 41 64 1 0 0 0 0 41 65 1 0 0 0 0 41 66 1 0 0 0 0 M END > DB06281 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CMSGWTNRGKRWGS-NQIIRXRSSA-N/SDF?record_type=3d > CCOC(=O)N1[C@H](CC)C[C@H](N(CC2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)C(=O)OC)C2=C1C=CC(=C2)C(F)(F)F > InChI=1S/C26H25F9N2O4/c1-4-18-12-21(19-11-15(24(27,28)29)6-7-20(19)37(18)23(39)41-5-2)36(22(38)40-3)13-14-8-16(25(30,31)32)10-17(9-14)26(33,34)35/h6-11,18,21H,4-5,12-13H2,1-3H3/t18-,21+/m1/s1 > CMSGWTNRGKRWGS-NQIIRXRSSA-N > C26H25F9N2O4 > 600.4733 > 600.167061143 > 3 > 66 > 1.914687520698656e-09 > 50.66784643775158 > 0 > 0 > 0 > 0 > ethyl (2R,4S)-4-({[3,5-bis(trifluoromethyl)phenyl]methyl}(methoxycarbonyl)amino)-2-ethyl-6-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-1-carboxylate > 5.29 > 7.084021431 > -5.01 > 1 > 0 > 3 > 0 > -1.7179020924614898 > 59.080000000000005 > 128.8897 > 10 > 0 > 5.89e-03 g/l > biotin > 0 $$$$