76283707 -OEChem-05201910373D 76 80 0 0 0 0 0 0 0999 V2000 -0.3607 4.9054 0.0823 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2656 -5.0632 1.3915 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0471 -6.7911 0.3054 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -5.9843 -0.2378 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5814 5.5827 -1.1759 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6635 5.5326 1.3492 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9783 3.8057 0.3860 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0739 -4.9102 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6517 -0.7325 -0.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9780 -4.8062 -0.7667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2558 4.3364 0.1235 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 1.4041 -0.0986 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6413 1.5291 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5115 -1.4629 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1715 -2.9602 -0.2977 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 2.8372 0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 3.3367 1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2873 3.6562 -1.1002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5942 3.4656 1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7666 3.7781 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 2.8321 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2064 3.3472 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 0.7640 -0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7220 3.5007 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4607 2.1852 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6518 -0.6974 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9142 -2.7565 0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5859 1.4552 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0192 1.6992 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8276 -0.2467 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2692 0.2393 1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7025 0.4833 -1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1003 -3.6974 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7570 -3.1445 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5143 -2.7981 1.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -1.4717 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 -1.3039 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8765 -1.6187 -0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9974 1.9537 2.4381 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9009 2.4622 -2.4843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6150 -2.8523 -0.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0175 -2.6845 -0.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8712 -3.4587 -0.6055 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3306 -5.6511 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 2.6656 2.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 4.6634 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6539 3.2101 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 4.3179 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5129 4.4436 -1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1619 2.4679 1.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2059 3.9017 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 2.7980 -1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 2.7786 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8710 2.8103 -0.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6063 1.2253 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 4.1169 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9897 4.1155 -0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4035 -0.2768 2.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 0.1000 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9182 -2.4464 -0.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0682 -3.1466 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -2.2669 2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3488 -3.8335 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2988 -2.3900 2.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -4.1491 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5158 -1.0230 -0.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8281 -0.7462 -0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0808 -3.3531 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1688 3.0209 2.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4621 1.4543 3.2970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9277 1.7337 2.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 2.6839 -2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2910 1.8873 -3.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 3.3916 -2.4349 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 -3.4427 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9983 -3.1522 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 44 1 0 0 0 0 3 44 1 0 0 0 0 4 44 1 0 0 0 0 7 21 2 0 0 0 0 8 33 2 0 0 0 0 9 38 2 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 23 2 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 55 1 0 0 0 0 14 27 1 0 0 0 0 14 30 1 0 0 0 0 14 38 1 0 0 0 0 15 33 1 0 0 0 0 15 38 1 0 0 0 0 15 68 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 49 1 0 0 0 0 20 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 36 2 0 0 0 0 26 37 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 35 1 0 0 0 0 28 31 1 0 0 0 0 28 39 1 0 0 0 0 29 32 2 0 0 0 0 29 40 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 65 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 41 1 0 0 0 0 36 66 1 0 0 0 0 37 42 2 0 0 0 0 37 67 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 39 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 41 43 2 0 0 0 0 41 75 1 0 0 0 0 42 43 1 0 0 0 0 42 76 1 0 0 0 0 M END > DB14946 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LDZJFVOUPUFOHX-UHFFFAOYSA-N/SDF?record_type=3d > CC1=CC(=CC(C)=C1CCS(=O)(=O)N1CCC2(CC1)N=C(NC2=O)C1=CC=C(OC(F)(F)F)C=C1)N1C(=O)NC(=O)C1(C)C > InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40) > LDZJFVOUPUFOHX-UHFFFAOYSA-N > C29H32F3N5O6S > 635.66 > 635.202539433 > 7 > 76 > 62.97618064914989 > 1 > 2 > 0 > 0 > 1-{3,5-dimethyl-4-[2-({4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}sulfonyl)ethyl]phenyl}-5,5-dimethylimidazolidine-2,4-dione > 3.64 > 3.8100237073333307 > -4.95 > 1 > 5 > 0 > 11.173946974281414 > 8.590947918962991 > 2.5339897612252233 > 137.48 > 149.9738 > 7 > 0 > 7.21e-03 g/l > (2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one > 0 $$$$