9827461 -OEChem-12152013143D 58 61 0 0 0 0 0 0 0999 V2000 1.2774 -1.4150 1.4468 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.0450 -2.5879 -0.1908 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8636 -1.7388 1.7967 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8134 -0.4396 0.0536 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2797 2.5619 2.1217 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 4.0205 -0.9025 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 4.5876 0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 4.6015 -2.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -2.8141 -0.7052 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1564 1.4839 2.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -1.7188 1.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 -3.3939 -1.3908 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6552 -2.0150 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3264 -2.7254 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6290 -0.4099 0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8727 0.8105 0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8312 1.4077 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3215 -2.1606 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0715 -4.9281 -1.4435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1905 -2.8239 -2.8260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4903 2.5140 1.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 1.1614 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1253 2.0547 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1145 -2.0297 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4906 3.4206 0.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8088 3.1626 -0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9316 -2.9288 -0.3776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 -1.0043 1.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3816 1.8008 -2.5855 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8874 -1.7767 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 -2.8021 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0688 -0.8779 1.1334 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3705 -1.6410 0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2844 4.1704 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5329 4.4735 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9656 -1.6563 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7040 -2.5502 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2834 -3.2276 -1.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7282 -0.4976 -0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 -0.3192 1.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0808 -5.1969 -1.8265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8251 -5.3873 -2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1730 -5.3628 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2032 -2.9833 -3.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9382 -3.3017 -3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 -1.7461 -2.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 0.3061 -1.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2673 4.2763 1.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5115 -3.7379 -0.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1026 -0.2551 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6828 1.6484 -2.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4975 2.6477 -3.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7473 0.9071 -3.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9401 -3.5123 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5033 -0.0718 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4556 3.2474 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0813 5.0067 0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4236 4.7850 -0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 21 1 0 0 0 0 6 26 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 58 1 0 0 0 0 8 35 2 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 27 31 1 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 34 35 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > DB16169 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WWKYLBGQYALEDL-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C1=C(CCC2=NOC3=CC(OCC(O)=O)=C(C)C=C23)SC(=N1)C1=CC=C(C=C1)C(F)(F)F > InChI=1S/C25H23F3N2O4S/c1-13(2)23-21(35-24(29-23)15-4-6-16(7-5-15)25(26,27)28)9-8-18-17-10-14(3)19(33-12-22(31)32)11-20(17)34-30-18/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,31,32) > WWKYLBGQYALEDL-UHFFFAOYSA-N > C25H23F3N2O4S > 504.52 > 504.133062892 > 5 > 58 > -0.999146637771447 > 50.65928388469058 > 0 > 1 > 0 > 0 > 2-[(5-methyl-3-{2-[4-(propan-2-yl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethyl}-1,2-benzoxazol-6-yl)oxy]acetic acid > 5.89 > 6.429228818892912 > -4.77 > 1 > -1 > 4 > -1 > 3.933461142285947 > 2.7271362397378214 > 85.45 > 135.34579999999997 > 9 > 0 > 8.59e-03 g/l > 2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 0 $$$$