46866319 -OEChem-10051722533D 49 52 0 1 0 0 0 0 0999 V2000 -4.7661 2.4838 -2.7601 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1665 1.9178 1.4961 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0241 -0.2686 0.6493 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2041 0.0183 -0.4846 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1679 -2.4776 -0.2221 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 1.3392 -0.7008 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 -2.2035 0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6108 -4.8271 -0.3693 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5809 1.7815 1.8170 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4259 1.9679 0.6024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5799 0.9089 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9185 2.7510 2.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6823 0.1641 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9163 1.1733 0.6725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 0.3864 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0965 -1.0613 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.2256 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6222 1.2626 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0204 2.8473 -0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -0.5992 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7782 1.5582 -0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 1.4366 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8109 3.0213 -1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0070 2.3159 -1.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4987 -0.6099 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1334 -2.9813 -0.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3887 -4.2700 -0.4826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -2.7606 0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5683 -4.0492 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7492 0.7730 2.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2325 2.8508 1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 3.7932 2.6569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 2.6447 3.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2840 2.5606 3.8324 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3480 2.1385 0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6592 -1.8681 -0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9515 0.5773 1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 3.4275 -0.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9871 -1.6609 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4035 2.5653 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 0.8879 -0.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 3.7090 -2.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -3.1664 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4053 -1.6789 -0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1691 -0.1463 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8693 -0.4568 -1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 -4.9069 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 -2.1368 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5505 -4.4960 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 2 31 1 0 0 0 0 3 11 1 0 0 0 0 3 17 2 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 5 43 1 0 0 0 0 6 21 2 0 0 0 0 7 26 2 0 0 0 0 7 28 1 0 0 0 0 8 27 2 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 14 2 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 27 47 1 0 0 0 0 28 29 2 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > DB12784 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UQTPDWDAYHAZNT-AWEZNQCLSA-N/SDF?record_type=3d > C[C@H](NC1=CC(=CC(NC2=CN=CC=N2)=N1)C1=CN(C)N=C1)C1=CC=C(F)C=C1 > InChI=1S/C21H20FN7/c1-14(15-3-5-18(22)6-4-15)26-19-9-16(17-11-25-29(2)13-17)10-20(27-19)28-21-12-23-7-8-24-21/h3-14H,1-2H3,(H2,24,26,27,28)/t14-/m0/s1 > UQTPDWDAYHAZNT-AWEZNQCLSA-N > C21H20FN7 > 389.438 > 389.176421835 > 6 > 49 > 41.44126057584305 > 1 > 2 > 0 > 1 > N2-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methyl-1H-pyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine > 3.17 > 3.3751405256666662 > -4.24 > 1 > 4 > 0 > 11.890055837768548 > 4.928018876753654 > 80.55000000000001 > 122.49519999999998 > 6 > 1 > 2.27e-02 g/l > N2-[(1S)-1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-N6-(pyrazin-2-yl)pyridine-2,6-diamine > 0 $$$$