60151939 -OEChem-05201910463D 64 66 0 1 0 0 0 0 0999 V2000 -7.5963 2.4038 0.4555 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9738 1.2402 2.1835 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8812 3.0317 1.6353 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -3.0994 -1.0744 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2046 1.1523 -0.2517 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4170 5.2973 -1.5353 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9542 5.0935 0.6783 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9936 -0.1106 -0.5815 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8077 0.0632 -1.6367 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6344 2.3875 0.9253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -3.2315 0.1011 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1459 -4.6017 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -2.0605 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9959 -4.8667 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4950 -2.3616 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8319 -0.8583 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 -0.4706 -1.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6491 -1.9976 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6778 -1.2222 -1.7367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4806 -2.7491 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3155 -1.1295 1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3750 -1.9109 -0.8423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6431 -6.2421 1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1663 0.1011 0.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -0.0487 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2556 -0.8301 -0.7985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 0.7443 -2.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6838 -2.4423 1.0621 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4279 0.5025 0.5567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6083 1.1206 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 1.2286 0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7923 0.8161 -1.1391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4825 1.9204 1.0955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4185 3.5969 1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1819 4.5387 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 4.9944 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 -3.2181 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7595 -4.7075 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3745 -5.3787 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7865 -4.1145 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3713 -4.7975 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0967 -0.9304 -2.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 -3.6476 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 -1.2363 1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4537 -2.6193 -1.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3012 -6.3322 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2432 -6.4137 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8856 -7.0302 1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1113 0.6345 2.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -0.7277 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7004 0.5464 -3.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3593 1.6029 -1.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0525 1.0478 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6267 -1.8510 1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6939 -2.3886 0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5331 -3.4915 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8747 0.4740 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6014 1.1099 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6888 2.4332 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 4.0762 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4797 3.3317 1.0873 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4555 4.0283 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8087 5.4309 -0.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4861 5.5964 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 31 2 0 0 0 0 6 36 1 0 0 0 0 6 64 1 0 0 0 0 7 36 2 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 29 1 0 0 0 0 9 32 2 0 0 0 0 10 31 1 0 0 0 0 10 34 1 0 0 0 0 10 59 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 27 1 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 25 1 0 0 0 0 21 44 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 31 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 32 58 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > DB15065 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBDYYOQKQCCSDP-QFIPXVFZSA-N/SDF?record_type=3d > CCC[C@H](OC1=CC(C)=C(N2C=C(C=N2)C(F)(F)F)C(C)=C1)C1=CC=C(C=C1)C(=O)NCCC(O)=O > InChI=1S/C26H28F3N3O4/c1-4-5-22(18-6-8-19(9-7-18)25(35)30-11-10-23(33)34)36-21-12-16(2)24(17(3)13-21)32-15-20(14-31-32)26(27,28)29/h6-9,12-15,22H,4-5,10-11H2,1-3H3,(H,30,35)(H,33,34)/t22-/m0/s1 > IBDYYOQKQCCSDP-QFIPXVFZSA-N > C26H28F3N3O4 > 503.522 > 503.203190883 > 5 > 64 > 50.8274325364476 > 0 > 2 > 0 > 0 > 3-({4-[(1S)-1-{3,5-dimethyl-4-[4-(trifluoromethyl)-1H-pyrazol-1-yl]phenoxy}butyl]phenyl}formamido)propanoic acid > 4.89 > 5.703535923666666 > -5.39 > 1 > 3 > -1 > 14.90985624464862 > 3.8888765127156524 > 0.6792183582581984 > 93.45000000000002 > 129.8545 > 11 > 0 > 2.04e-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 $$$$