46207586 -OEChem-10051722323D 56 60 0 0 0 0 0 0 0999 V2000 -3.7189 -1.4125 -1.0373 S 0 0 0 0 0 0 0 0 0 0 0 0 11.1579 -0.4224 1.0442 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.0157 -2.2342 1.0237 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9800 0.3317 -1.1641 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2359 0.1877 -0.2955 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2336 2.4816 1.1221 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9541 0.1235 -1.6079 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9180 2.0430 1.3025 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0980 -0.7154 0.7373 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3844 -0.4610 0.5294 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3891 0.4368 0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 0.1062 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4510 -0.5828 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7669 0.9556 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0994 0.6342 -0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 -0.6173 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 1.6504 0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -1.6330 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 2.1248 0.7111 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1593 0.4905 0.4853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 0.3971 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5833 -0.0560 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8483 -0.0734 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4701 -1.1939 1.2165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 -0.6833 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2237 -0.1064 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8456 -1.2269 1.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9287 -1.5411 0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1430 -0.2219 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6717 -0.1270 0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8024 -0.4457 0.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8100 0.5218 -1.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0715 -0.1157 0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0792 0.8519 -1.6558 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2100 0.5333 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5691 -2.5261 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 2.8493 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2384 0.5726 1.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 0.4147 -2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2663 0.4958 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6652 0.3636 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4744 0.3808 -1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1999 -1.6209 1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8353 0.3352 -1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -1.6789 2.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0904 1.4910 1.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8357 2.9274 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8668 -1.9737 -0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9420 -1.6879 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3848 -1.1516 1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2727 -3.1719 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3664 -0.9317 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7089 -0.9512 1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9857 0.8020 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1886 1.3571 -2.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1983 0.7901 -1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 33 1 0 0 0 0 3 28 1 0 0 0 0 3 51 1 0 0 0 0 4 29 2 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 6 17 2 0 0 0 0 6 19 1 0 0 0 0 7 21 2 0 0 0 0 8 17 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 25 1 0 0 0 0 9 29 1 0 0 0 0 9 50 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 52 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 22 28 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 26 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 55 1 0 0 0 0 35 56 1 0 0 0 0 M END > DB11694 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WPHKIQPVPYJNAX-UHFFFAOYSA-N/SDF?record_type=3d > NC1=C2C(SC=C2C2=CC=C(NC(=O)NC3=CC(F)=CC=C3)C=C2)=C(C=N1)C1=CN(CCO)N=C1 > InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34) > WPHKIQPVPYJNAX-UHFFFAOYSA-N > C25H21FN6O2S > 488.54 > 488.143073277 > 5 > 56 > 50.110122506617216 > 1 > 4 > 0 > 0 > 1-(4-{4-amino-7-[1-(2-hydroxyethyl)-1H-pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-3-(3-fluorophenyl)urea > 3.71 > 3.7174498123333333 > -4.85 > 1 > 5 > 0 > 15.302703823965025 > 11.284724213605067 > 4.962333962397101 > 118.09 > 147.93439999999998 > 6 > 1 > 6.95e-03 g/l > 1-(4-{4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl}phenyl)-3-(3-fluorophenyl)urea > 0 $$$$