118115473 -OEChem-05201910353D 40 42 0 1 0 0 0 0 0999 V2000 -2.7831 2.1374 -0.8783 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7200 -0.1025 -0.2374 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8605 -1.1020 0.1877 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4474 1.1237 0.7402 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2315 0.3404 -0.4394 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 1.9827 0.4514 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5218 -0.9376 0.5804 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4070 -1.3643 0.1299 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1460 -2.3033 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6234 -2.1420 1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2825 -0.2074 -0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6886 -2.2134 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3484 1.1258 -0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8046 -0.0940 0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1225 -0.3184 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7945 1.2256 -0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9995 0.7529 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8671 -1.4060 -0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1624 -0.9714 -0.8334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4077 2.0736 0.8007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2950 2.4001 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5813 -0.3548 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3743 -1.1314 0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 -2.7920 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0309 -2.9658 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0772 -3.1260 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6995 -1.5984 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8587 0.7899 -0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1817 -0.7340 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1467 -1.9878 -0.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -2.5186 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2897 -1.6515 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2427 -3.1192 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4506 0.3782 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5054 -2.4006 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0628 0.9145 -0.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0399 -1.4786 -1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 3.0379 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3588 2.4980 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 3.2822 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 30 1 0 0 0 0 4 14 2 0 0 0 0 4 20 1 0 0 0 0 5 17 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 17 1 0 0 0 0 6 20 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 21 2 0 0 0 0 16 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 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 21 40 1 0 0 0 0 M END > DB14924 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CBRJPFGIXUFMTM-WDEREUQCSA-N/SDF?record_type=3d > C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=NC=NC2=C1C=CN2 > InChI=1S/C15H19N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h3,6-7,9-11H,1,4-5,8H2,2H3,(H2,16,17,18,19)/t10-,11+/m0/s1 > CBRJPFGIXUFMTM-WDEREUQCSA-N > C15H19N5O > 285.351 > 285.158960252 > 4 > 40 > 29.9548391432101 > 1 > 2 > 0 > 1 > 1-[(2S,5R)-2-methyl-5-({7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)piperidin-1-yl]prop-2-en-1-one > 1.80 > 1.4671665896666661 > -2.80 > 0 > 3 > 1 > 19.941522115121337 > 13.589488740920235 > 6.59698849780837 > 73.91 > 82.8367 > 3 > 1 > 4.57e-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 $$$$