6914627 -OEChem-10051720553D 55 57 0 0 0 0 0 0 0999 V2000 2.3225 2.4206 -0.7487 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3233 0.4631 1.4829 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1933 -2.9622 -1.1063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0406 0.2839 1.0941 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0442 -2.4799 1.0073 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5160 -1.2398 -0.5674 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8973 0.3072 1.2404 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 1.8429 1.8833 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5551 -1.2219 0.5932 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4395 1.5901 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9202 0.7908 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3252 0.7520 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 1.8504 -0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8347 -0.6871 2.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 2.5419 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6840 0.6465 -1.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 0.2956 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4619 0.8515 -0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -2.1147 1.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0197 2.4190 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2631 1.9148 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7925 0.3156 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2835 -0.7101 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6531 0.7894 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4534 -1.3135 -1.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1334 -2.8749 -0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6455 -0.6024 -3.1341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -0.6922 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5478 -3.1765 -0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6618 -0.5936 2.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -0.4459 2.7372 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5817 2.0036 -0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 3.1779 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5050 3.2156 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5883 0.0455 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 -0.0459 -1.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7838 1.2121 -2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5791 -0.5320 1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6699 -2.8043 2.4831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9760 -2.2728 0.9502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1713 3.2528 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0951 2.3669 -1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8857 -2.4789 1.5768 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 -1.3556 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7534 -2.3625 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6964 -0.6251 -3.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0563 -1.1005 -3.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 0.4436 -3.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5729 2.5299 1.5141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8759 2.1548 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 -3.2482 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2200 -2.3805 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8617 -4.1269 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1504 -0.8439 1.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8719 -1.9737 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 12 2 0 0 0 0 3 26 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 14 1 0 0 0 0 5 19 1 0 0 0 0 5 26 1 0 0 0 0 5 43 1 0 0 0 0 6 23 1 0 0 0 0 6 28 2 0 0 0 0 7 24 2 0 0 0 0 7 28 1 0 0 0 0 8 24 1 0 0 0 0 8 49 1 0 0 0 0 8 50 1 0 0 0 0 9 28 1 0 0 0 0 9 54 1 0 0 0 0 9 55 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 13 20 1 0 0 0 0 14 19 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > DB07059 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GBXSOZDYCSBLQX-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=NC(N)=NC(N)=C1C1=CC2=C(OC(C)(C)C(=O)N2CCNC(C)=O)C=C1 > InChI=1S/C20H26N6O3/c1-5-13-16(17(21)25-19(22)24-13)12-6-7-15-14(10-12)26(9-8-23-11(2)27)18(28)20(3,4)29-15/h6-7,10H,5,8-9H2,1-4H3,(H,23,27)(H4,21,22,24,25) > GBXSOZDYCSBLQX-UHFFFAOYSA-N > C20H26N6O3 > 398.4588 > 398.206638728 > 7 > 55 > 0.9832944476638259 > 43.29997521463918 > 1 > 3 > 0 > 1 > N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2,2-dimethyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide > 1.35 > 0.8130855936666679 > -3.24 > 0 > 1 > 3 > 1 > 17.25033448588365 > 15.18001064114471 > 7.774491108143227 > 136.45999999999998 > 111.221 > 5 > 1 > 2.32e-01 g/l > biotin > 0 $$$$