17755050 -OEChem-05201910373D 58 60 0 1 0 0 0 0 0999 V2000 6.3516 0.3655 -2.9319 F -1 0 0 0 0 0 0 0 0 0 0 0 -3.9097 2.1870 -0.2750 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4629 -0.2857 0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1035 1.9915 1.5514 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8420 -1.4016 0.1413 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.9866 -0.2267 -0.2185 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2445 -0.2478 0.8605 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3903 1.0436 0.3972 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2945 -1.4730 0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8640 1.0413 0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4982 -0.3004 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 -2.6561 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 -0.2412 0.8036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2441 -2.6562 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9852 -1.4066 0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2937 0.6766 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0238 0.8853 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3880 -1.4036 0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0861 0.4247 -2.3602 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7825 0.5741 -0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4201 0.8756 1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1019 -0.2654 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -0.5495 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 2.9406 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4104 0.1778 -0.5940 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1299 -0.0699 -1.9059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7846 -0.2194 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 -0.3162 1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6759 1.1192 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -1.5911 1.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6941 -2.3539 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 1.1713 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4917 1.9343 0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8474 -1.3195 -0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7229 -0.1184 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2350 -2.7884 1.6305 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7098 -3.5167 0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -3.5372 0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2601 -2.7355 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 1.7130 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5205 1.7837 1.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 2.9746 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 -2.3051 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7920 1.0157 -2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 0.7166 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2401 -0.6300 -2.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1707 -0.4281 -0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3676 1.2926 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9566 0.7887 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4316 -0.2114 -1.3564 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2273 -1.6305 -0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 2.4724 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4924 3.3903 0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0277 3.7290 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2342 1.2527 -0.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0416 -0.1323 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3320 -1.1338 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0753 0.4785 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 8 1 0 0 0 0 2 42 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 2 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 2 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 M ISO 1 1 18 M END > DB14945 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GNKGXQHHUUEYQV-WTHAECTESA-N/SDF?record_type=3d > COC1=C(OCCC[18F])C=C2CCN3C[C@@H](CC(C)C)[C@H](O)C[C@@H]3C2=C1 > InChI=1S/C21H32FNO3/c1-14(2)9-16-13-23-7-5-15-10-21(26-8-4-6-22)20(25-3)11-17(15)18(23)12-19(16)24/h10-11,14,16,18-19,24H,4-9,12-13H2,1-3H3/t16-,18-,19-/m1/s1/i22-1 > GNKGXQHHUUEYQV-WTHAECTESA-N > C21H32FNO3 > 364.492 > 364.239156561 > 4 > 58 > 42.06860454703789 > 1 > 1 > 0 > 1 > (2R,3R,11bR)-9-[3-(¹⁸F)fluoropropoxy]-10-methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-ol > 3.20 > 2.933444707333334 > -3.89 > 1 > 3 > 1 > 14.847956247642589 > 8.178347598480807 > 41.93000000000001 > 101.8638 > 7 > 1 > 4.72e-02 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 $$$$