5974189 -OEChem-10112212533D 63 66 0 0 0 0 0 0 0999 V2000 -6.2267 -4.6025 -1.5078 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 4.5132 -2.2153 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5002 -0.4044 1.3790 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2216 0.2992 1.7153 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7287 1.1302 0.5396 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 1.7185 1.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4276 -0.5304 1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5231 1.9608 0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3665 -0.2890 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6728 0.0692 2.8480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6218 1.3595 -0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1075 0.4090 2.4768 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 0.9227 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8376 -0.1342 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 -1.3342 0.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 1.1133 0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6734 -0.0155 -0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8562 -1.5345 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0205 1.9214 0.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6926 -2.2380 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7891 1.4537 -0.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0529 -0.4653 -0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4464 -2.6386 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0633 3.0698 -0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2830 -3.3422 -1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8318 2.6024 -1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6599 -3.5426 -0.9170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9690 3.4102 -1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6436 -0.2433 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7692 -1.1134 -1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9505 -0.6690 0.7371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0760 -1.5392 -1.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6667 -1.3169 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3087 2.3357 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0660 2.0659 2.5405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1512 -1.5919 1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9575 -0.3261 2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8006 3.0220 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9922 1.7578 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -0.6376 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2605 -0.9049 0.7921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 0.6189 3.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6603 -0.9975 3.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6849 2.4358 -0.8046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2367 0.8937 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2153 1.4735 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7485 0.1866 3.3388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 1.4425 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4205 0.0528 1.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1685 -0.4902 -1.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4822 -0.8419 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8792 1.6721 0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6196 -2.0979 -0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8966 0.8351 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5182 -2.7954 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9478 3.6997 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6714 -4.0452 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9809 2.8665 -2.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1177 0.2380 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3253 -1.2939 -2.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4094 -0.5006 1.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6339 -2.0437 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6838 -1.6495 -0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 12 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 9 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 12 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 13 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 17 2 0 0 0 0 13 48 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 15 18 2 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 18 23 1 0 0 0 0 18 51 1 0 0 0 0 19 24 1 0 0 0 0 19 52 1 0 0 0 0 20 25 2 0 0 0 0 20 53 1 0 0 0 0 21 26 2 0 0 0 0 21 54 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 27 2 0 0 0 0 23 55 1 0 0 0 0 24 28 2 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 29 31 1 0 0 0 0 29 59 1 0 0 0 0 30 32 2 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 33 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > DB17028 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DASHZBBQOARCMQ-QPJJXVBHSA-N/SDF?record_type=3d > FC1=CC=C(C=C1)C(OCCN1CCN(C\C=C\C2=CC=CC=C2)CC1)C1=CC=C(F)C=C1 > InChI=1S/C28H30F2N2O/c29-26-12-8-24(9-13-26)28(25-10-14-27(30)15-11-25)33-22-21-32-19-17-31(18-20-32)16-4-7-23-5-2-1-3-6-23/h1-15,28H,16-22H2/b7-4+ > DASHZBBQOARCMQ-QPJJXVBHSA-N > C28H30F2N2O > 448.558 > 448.23261992 > 3 > 63 > 0.7962966563636469 > 49.39431614221102 > 1 > 0 > 0 > 0 > 1-{2-[bis(4-fluorophenyl)methoxy]ethyl}-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine > 5.51 > 6.118819504333334 > -5.56 > 1 > 1 > 4 > 1 > 7.592057947402615 > 15.71 > 131.3411 > 9 > 0 > 1.22e-03 g/l > 6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide > 1 $$$$