60194102 -OEChem-12152013033D 55 58 0 0 0 0 0 0 0999 V2000 -0.0370 -1.0563 1.0903 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0344 1.2835 0.9779 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3617 -1.1699 0.7816 F 0 0 0 0 0 0 0 0 0 0 0 0 6.8465 0.9239 0.5022 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1764 -0.1274 2.2768 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6075 2.5237 -1.3061 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9992 -1.9090 0.2749 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4638 1.4034 -0.1321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 0.6201 -0.3122 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9441 0.1523 -0.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8594 -2.6273 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1076 -3.4479 -0.6628 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 2.5861 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6778 1.9257 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1332 3.3323 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 3.5237 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3838 0.2899 0.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8978 1.3868 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8079 -0.2246 -0.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 2.5261 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 0.2355 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 0.1383 0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6238 1.2796 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -1.4149 -1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 2.4797 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1132 1.1928 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 -0.6889 0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7999 0.7800 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8752 -2.2423 -1.1700 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0499 -1.8793 -0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4097 -0.6140 1.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3476 -0.2712 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6989 -1.7559 0.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1862 -2.7455 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9681 -2.9883 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6679 -3.4210 -0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0730 3.8696 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2754 2.6411 -2.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6091 4.0754 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3109 4.0916 0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 4.2547 0.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9073 2.9670 1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1738 3.4640 0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -0.6755 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8509 -1.7061 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6032 3.3618 0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5229 2.1624 -0.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4047 0.4941 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8858 0.8172 0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5634 1.5173 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 -3.1654 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3446 -0.6320 1.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9533 -0.8047 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9104 -3.2991 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2748 -4.2514 -1.2045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 22 1 0 0 0 0 3 32 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 14 2 0 0 0 0 7 33 1 0 0 0 0 7 35 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 21 1 0 0 0 0 10 23 2 0 0 0 0 11 33 2 0 0 0 0 11 36 1 0 0 0 0 12 34 3 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 25 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 29 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 30 2 0 0 0 0 27 32 1 0 0 0 0 28 31 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 34 1 0 0 0 0 31 33 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 35 36 2 0 0 0 0 35 54 1 0 0 0 0 36 55 1 0 0 0 0 M END > DB16065 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KCBJGVDOSBKVKP-UHFFFAOYSA-N/SDF?record_type=3d > CC1(C)N(C(=S)N(C1=O)C1=C(F)C(=C(C=C1)C#N)C(F)(F)F)C1=CN=C(CCCC2=NC=CO2)C=C1 > InChI=1S/C24H19F4N5O2S/c1-23(2)21(34)32(17-9-6-14(12-29)19(20(17)25)24(26,27)28)22(36)33(23)16-8-7-15(31-13-16)4-3-5-18-30-10-11-35-18/h6-11,13H,3-5H2,1-2H3 > KCBJGVDOSBKVKP-UHFFFAOYSA-N > C24H19F4N5O2S > 517.5 > 517.119558698 > 4 > 55 > 0.005356094958012272 > 48.9800015106816 > 1 > 0 > 0 > 0 > 4-(4,4-dimethyl-3-{6-[3-(1,3-oxazol-2-yl)propyl]pyridin-3-yl}-5-oxo-2-sulfanylideneimidazolidin-1-yl)-3-fluoro-2-(trifluoromethyl)benzonitrile > 4.65 > 4.525771679666666 > -4.14 > 1 > 0 > 4 > 0 > 4.731179758321246 > 86.26 > 125.99780000000003 > 7 > 0 > 3.79e-02 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 $$$$