24785538 -OEChem-05201911253D 58 63 0 1 0 0 0 0 0999 V2000 -5.9043 -3.4994 2.5552 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8912 1.4360 -0.9896 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6391 0.8264 -1.7980 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -1.0639 -1.0559 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8209 -0.6594 -0.9825 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1163 0.8819 -0.2562 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9688 1.9908 0.1523 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5325 -0.4143 -0.7490 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 0.8790 1.2169 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4369 2.3815 1.3320 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4819 -1.5329 1.4359 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0222 -1.5941 -0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9721 1.1005 -2.3506 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1451 -3.0726 -0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4458 -2.4921 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 0.2202 -3.6117 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5780 0.0959 -4.0342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1589 0.0082 -2.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6316 -0.9738 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1261 2.5840 -2.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0157 0.6622 -1.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1803 1.2563 -0.6028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 -0.2119 0.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 0.1042 0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6463 1.2515 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8252 2.0570 1.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5972 -1.4173 -0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0298 2.6203 2.9863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0491 3.1466 2.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 3.3106 3.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2778 -2.7401 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6992 -0.8651 0.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0592 -3.4600 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1405 -2.8163 1.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7882 -0.9658 -0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2463 -3.6691 -0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9800 -3.4241 -0.9574 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4825 -2.4539 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 -2.7044 1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6415 0.6689 -4.4056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4461 -0.7800 -3.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2669 0.9934 -4.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3938 -0.7724 -4.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1831 0.3793 -2.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -1.0258 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0732 2.7751 -3.1973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1177 3.2204 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3164 2.9341 -3.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5638 0.0720 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -1.5508 -1.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0201 -1.1551 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 1.2054 2.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9293 2.5469 3.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0594 3.5080 2.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3483 3.8672 4.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4234 -3.2202 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0384 0.1505 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8289 -4.4922 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 21 2 0 0 0 0 3 13 1 0 0 0 0 3 18 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 19 1 0 0 0 0 4 50 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 5 51 1 0 0 0 0 6 22 1 0 0 0 0 6 25 2 0 0 0 0 7 10 1 0 0 0 0 7 22 2 0 0 0 0 8 24 2 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 9 52 1 0 0 0 0 10 26 1 0 0 0 0 10 29 1 0 0 0 0 11 32 1 0 0 0 0 11 34 2 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 14 15 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 23 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 30 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 31 33 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 1 0 0 0 0 33 58 1 0 0 0 0 M END > DB15399 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LQVXSNNAFNGRAH-QHCPKHFHSA-N/SDF?record_type=3d > C[C@]1(CCCN1C1=NN2C=CC=C2C(NC2=NNC(=C2)C2CC2)=N1)C(=O)NC1=CN=C(F)C=C1 > InChI=1S/C23H24FN9O/c1-23(21(34)26-15-7-8-18(24)25-13-15)9-3-10-32(23)22-28-20(17-4-2-11-33(17)31-22)27-19-12-16(29-30-19)14-5-6-14/h2,4,7-8,11-14H,3,5-6,9-10H2,1H3,(H,26,34)(H2,27,28,29,30,31)/t23-/m0/s1 > LQVXSNNAFNGRAH-QHCPKHFHSA-N > C23H24FN9O > 461.4948 > 461.20878464 > 7 > 58 > 48.10285524672413 > 1 > 3 > 0 > 0 > (2S)-1-{4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl}-N-(6-fluoropyridin-3-yl)-2-methylpyrrolidine-2-carboxamide > 3.81 > 4.422295434666667 > -4.11 > 1 > 6 > 0 > 12.97351022304117 > 12.012294325401422 > 2.88889172592693 > 116.13000000000001 > 139.75309999999996 > 6 > 1 > 3.56e-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 $$$$