25190761 -OEChem-10051721173D 52 54 0 1 0 0 0 0 0999 V2000 -3.7275 2.7664 2.1768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0370 -1.3241 -0.0373 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2296 2.0253 -0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -0.2938 -0.0871 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -2.5101 -0.0240 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1209 0.9637 -0.0359 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 -0.1136 0.0136 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9955 -3.4144 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6748 -2.7648 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6568 2.0387 -0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3982 -1.4168 -0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1525 3.4000 -0.6234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5098 0.8537 -0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6216 -0.1049 -0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4107 -3.3878 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1849 1.7541 1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8020 -3.0873 -1.3940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -3.0910 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 3.7375 -2.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7625 1.0908 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2324 0.7742 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 0.6077 1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9172 0.6461 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2746 0.3134 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 0.3516 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9593 0.1853 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8409 -4.5024 -0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0370 1.2715 -0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2491 3.4015 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8477 4.2048 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 2.9080 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -4.4435 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2801 1.7601 1.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8460 0.7860 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0598 -2.0240 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7331 -3.6633 -1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 -3.3370 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 -2.0280 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3289 -3.3426 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7945 -3.6675 1.1059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4840 -1.0024 0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5439 3.8600 -2.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0725 4.6775 -2.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8969 2.9552 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5168 1.6881 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5229 1.7156 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0921 2.5603 3.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3883 0.7030 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 0.7714 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8029 0.1832 2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8139 0.2511 -2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0208 -0.0443 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 47 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 31 1 0 0 0 0 4 11 1 0 0 0 0 4 13 2 0 0 0 0 5 15 2 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 41 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 27 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 28 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > DB08285 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SQUNOCMDMIQIQK-OAHLLOKOSA-N/SDF?record_type=3d > [H][C@@](CC)(CO)NC1=NC2=C(C=NN2C(NCC2=CC=CC=C2)=N1)C(C)C > InChI=1S/C19H26N6O/c1-4-15(12-26)22-18-23-17-16(13(2)3)11-21-25(17)19(24-18)20-10-14-8-6-5-7-9-14/h5-9,11,13,15,26H,4,10,12H2,1-3H3,(H2,20,22,23,24)/t15-/m1/s1 > SQUNOCMDMIQIQK-OAHLLOKOSA-N > C19H26N6O > 354.4493 > 354.216809484 > 6 > 52 > 5.448122527136265e-05 > 40.38483628017929 > 1 > 3 > 0 > 1 > (2R)-2-{[4-(benzylamino)-8-(propan-2-yl)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}butan-1-ol > 3.21 > 3.493522936666668 > -4.43 > 1 > 0 > 3 > 0 > 15.35799849130948 > 13.324950550906102 > 2.767335880946005 > 87.37 > 116.79310000000001 > 8 > 1 > 1.32e-02 g/l > biotin > 0 $$$$