155190269 -OEChem-09272315223D 68 73 0 1 0 0 0 0 0999 V2000 -7.4748 4.6973 0.0216 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9177 5.2840 -0.9808 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8647 -2.5467 0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 -1.9824 0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5154 -2.1279 0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6291 -4.0492 0.0417 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0238 -2.1741 -1.0540 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8055 -1.0137 1.0468 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9529 -3.4102 0.0693 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0760 -1.5673 1.1464 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9074 3.6562 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0445 3.3748 -0.3146 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 -1.3390 0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 -3.4572 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1099 -1.5232 1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3366 -2.7316 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1923 -2.8143 0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3246 -1.7109 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1913 -1.7726 0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4128 -0.8988 -0.0238 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9584 -1.1885 -0.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1174 -0.3967 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4480 0.0925 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2911 -0.9982 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7041 0.6407 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3434 -1.8940 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -0.7692 1.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2392 -1.4849 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8147 1.4902 0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -4.2894 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 1.4490 -1.0457 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4362 1.2026 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1354 2.5621 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9823 2.0503 -0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4928 2.8192 -1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6968 2.5729 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6123 5.0199 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2249 3.3812 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1186 5.8471 -0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3398 -0.5260 -0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.0492 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6479 -4.2412 0.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3838 -3.9491 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1574 -2.2569 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4520 -0.5609 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0873 -2.0359 -1.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0157 -3.4889 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 0.2280 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3709 -1.0697 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 -2.2784 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 -0.2058 1.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1736 -2.5797 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 -1.1016 -2.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3015 -1.2168 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2801 -5.3533 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0819 -1.4074 1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7138 -1.1988 2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6596 1.0300 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8275 0.6310 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1919 2.6380 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7943 1.5561 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1255 3.4488 -1.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2662 3.0120 1.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5224 5.4546 1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8477 4.9875 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8604 5.8702 -1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9123 6.8733 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 5.8424 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 39 1 0 0 0 0 2 68 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 17 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 5 24 1 0 0 0 0 6 17 2 0 0 0 0 6 30 1 0 0 0 0 7 18 2 0 0 0 0 7 26 1 0 0 0 0 8 18 1 0 0 0 0 8 27 2 0 0 0 0 9 30 2 0 0 0 0 10 20 1 0 0 0 0 10 56 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 37 1 0 0 0 0 12 34 2 0 0 0 0 13 15 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 19 22 2 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 28 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 29 1 0 0 0 0 24 49 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 55 1 0 0 0 0 31 35 1 0 0 0 0 31 58 1 0 0 0 0 32 36 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 61 1 0 0 0 0 35 38 2 0 0 0 0 35 62 1 0 0 0 0 36 38 1 0 0 0 0 36 63 1 0 0 0 0 37 39 1 0 0 0 0 37 64 1 0 0 0 0 37 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 M END > DB18489 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IPMARPMXSFFZFG-MHZLTWQESA-N/SDF?record_type=3d > C[C@](N)(C1=CC=C(F)C=C1)C1=CN=C(N=C1)N1CCN(CC1)C1=NC=NN2C=C(C=C12)C1=CN(CCO)N=C1 > InChI=1S/C27H29FN10O/c1-27(29,21-2-4-23(28)5-3-21)22-14-30-26(31-15-22)36-8-6-35(7-9-36)25-24-12-19(17-38(24)34-18-32-25)20-13-33-37(16-20)10-11-39/h2-5,12-18,39H,6-11,29H2,1H3/t27-/m1/s1 > IPMARPMXSFFZFG-MHZLTWQESA-N > C27H29FN10O > 528.596 > 528.250983757 > 9 > 68 > 2.9273113436349583 > 56.369308919142796 > 1 > 2 > 0 > 0 > 2-{4-[4-(4-{5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl}piperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]-1H-pyrazol-1-yl}ethan-1-ol > 2.572912929 > 1 > 1 > 6 > 1 > 15.385667489176322 > 8.521021111930377 > 126.52 > 170.8438 > 7 > 0 > 2-{4-[4-(4-{5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl}piperazin-1-yl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl}ethanol > 0 $$$$