10317619 -OEChem-10051721223D 38 41 0 0 0 0 0 0 0999 V2000 3.0234 -4.6605 0.0311 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.1011 -1.8292 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -0.2610 -0.0287 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6724 -2.9544 -0.0043 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7845 1.0185 1.2254 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8262 0.9766 -1.1836 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3359 -0.4876 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4571 -2.1711 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0245 0.1646 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5969 0.4859 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4220 -1.1272 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0630 1.2148 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 1.0590 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5320 -3.5423 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1962 -3.9651 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7447 1.0329 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 1.7169 1.2077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 1.7014 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5162 2.7089 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5483 2.6934 -1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0225 3.1972 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4368 1.0408 1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 1.0002 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4066 0.9874 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3397 1.5403 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4756 -1.3920 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2950 -1.0704 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8896 1.6378 0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9159 1.6070 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1919 -4.9740 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1505 1.3468 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2077 1.3191 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8854 3.1013 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9426 3.0738 -2.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9359 1.0642 2.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0097 0.9897 -2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 3.9696 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4894 0.9688 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 7 1 0 0 0 0 3 13 1 0 0 0 0 3 27 1 0 0 0 0 4 15 2 0 0 0 0 5 22 2 0 0 0 0 5 24 1 0 0 0 0 6 23 1 0 0 0 0 6 24 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 18 20 2 0 0 0 0 18 32 1 0 0 0 0 19 21 2 0 0 0 0 19 33 1 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 37 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 24 38 1 0 0 0 0 M END > DB08536 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IBUPHWYGVDAASU-UHFFFAOYSA-N/SDF?record_type=3d > BrC1=C2C=C(C=C(NCC3=CN=CN=C3)N2N=C1)C1=CC=CC=C1 > InChI=1S/C18H14BrN5/c19-16-11-23-24-17(16)6-15(14-4-2-1-3-5-14)7-18(24)22-10-13-8-20-12-21-9-13/h1-9,11-12,22H,10H2 > IBUPHWYGVDAASU-UHFFFAOYSA-N > C18H14BrN5 > 380.241 > 379.04325812 > 4 > 38 > 2.1003533946264443e-05 > 36.51159521265746 > 1 > 1 > 0 > 1 > 3-bromo-5-phenyl-N-[(pyrimidin-5-yl)methyl]pyrazolo[1,5-a]pyridin-7-amine > 3.09 > 3.2821928736666663 > -4.82 > 0 > 0 > 4 > 0 > 1.488280581903339 > 55.11 > 109.46090000000002 > 4 > 1 > 5.77e-03 g/l > biotin > 0 $$$$