119057475 -OEChem-05201911173D 59 64 0 1 0 0 0 0 0999 V2000 -4.8691 -3.2511 -0.1191 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0156 3.7119 -0.5509 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 -0.9504 -1.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9857 1.4315 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2436 -0.5617 0.3260 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0475 1.4036 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -0.3937 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6948 0.9864 1.3464 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9321 1.4964 1.0954 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 -0.5111 -0.5037 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6207 -0.9693 0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6624 -0.9065 0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6098 -1.4966 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4762 -0.4606 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -1.0549 -0.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9539 0.0159 1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6388 1.0418 -0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -0.8883 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7862 0.2454 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1495 0.2429 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5881 -2.1235 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6208 2.6559 -0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9363 -0.6722 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7547 -0.9972 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9749 -2.1722 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8154 1.5415 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1075 2.6691 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3114 -0.1486 0.7257 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1162 -0.8227 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3685 -0.2947 -0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 0.8572 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2766 -0.1494 -1.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9134 0.5251 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2721 -0.9186 -1.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6882 -2.0541 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 -0.5167 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -1.9091 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1712 -1.5443 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5859 -2.5134 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4539 -1.4253 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9508 0.2655 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2691 -1.7908 -1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -0.1022 -1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 1.0431 0.9194 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4854 0.0524 2.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0383 1.5671 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3302 1.4021 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3150 -0.8441 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0114 -1.7510 1.2343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6185 -0.2082 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8244 -1.0753 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4582 -3.1363 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8860 1.5751 0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5939 3.6386 -0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7813 -1.7314 -0.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9239 0.5846 -2.4753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9977 -0.8084 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2320 -0.2055 0.2137 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7904 1.1022 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 22 2 0 0 0 0 3 30 1 0 0 0 0 3 32 1 0 0 0 0 4 31 1 0 0 0 0 4 33 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 12 1 0 0 0 0 7 23 1 0 0 0 0 7 48 1 0 0 0 0 8 9 2 0 0 0 0 8 28 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 19 20 2 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 2 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 29 2 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > DB15345 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SRICOHRDRMZREQ-MRXNPFEDSA-N/SDF?record_type=3d > FC1=C2[C@H](CN3CCC(CC3)NCC3=NN=C4OCCOC4=C3)CN3C2=C(C=C1)C=CC3=O > InChI=1S/C24H26FN5O3/c25-19-3-1-15-2-4-21(31)30-14-16(22(19)23(15)30)13-29-7-5-17(6-8-29)26-12-18-11-20-24(28-27-18)33-10-9-32-20/h1-4,11,16-17,26H,5-10,12-14H2/t16-/m1/s1 > SRICOHRDRMZREQ-MRXNPFEDSA-N > C24H26FN5O3 > 451.502 > 451.20196788 > 7 > 59 > 47.90183911412655 > 1 > 1 > 0 > 1 > (3R)-3-({4-[({6H,7H-[1,4]dioxino[2,3-c]pyridazin-3-yl}methyl)amino]piperidin-1-yl}methyl)-5-fluoro-1-azatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12),9-tetraen-11-one > 1.41 > 0.6822471980000012 > -3.57 > 0 > 6 > 1 > 8.385178185582847 > 79.82000000000001 > 123.17349999999998 > 5 > 1 > 1.20e-01 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 $$$$