6914629 -OEChem-10051720573D 55 57 0 0 0 0 0 0 0999 V2000 2.7641 2.5977 0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 -0.2760 -0.8552 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5519 -4.8037 0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3486 -0.1050 -0.6090 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4037 -0.2656 0.9886 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 0.3484 -1.3383 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6680 1.3154 -2.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3701 -0.6116 -0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 1.6492 0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 0.7424 -0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6608 0.3440 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0916 -1.4291 -1.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5064 2.0698 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9080 1.3073 1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 2.3624 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9428 -2.4946 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0779 0.3083 -0.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 1.1845 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4564 2.9521 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8608 2.5069 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4961 0.7178 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6936 -3.8843 -0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 0.1813 0.9993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 0.7763 -1.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4236 0.0602 2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -1.2726 2.4530 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0354 -0.1536 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3411 -6.1279 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9436 -1.7053 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2337 -1.4049 -1.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0059 0.8001 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7583 0.6471 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0174 2.2163 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0624 2.6012 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2128 3.3148 0.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9863 1.7531 0.0852 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8446 -2.5211 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1300 -2.2406 0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 -0.7143 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6615 3.9866 0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6659 3.2031 0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 -3.8826 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5359 -4.1848 -1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7343 0.8909 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1677 0.1312 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3921 -2.1126 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 -1.3392 3.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 -1.4010 1.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6738 1.1978 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2600 1.3491 -3.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4238 -6.1822 -0.6491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -6.7882 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1962 -6.4646 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8857 -0.5492 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7935 -0.9976 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 11 2 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 23 1 0 0 0 0 5 27 2 0 0 0 0 6 24 2 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 49 1 0 0 0 0 7 50 1 0 0 0 0 8 27 1 0 0 0 0 8 54 1 0 0 0 0 8 55 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 22 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 20 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 1 0 0 0 0 25 26 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > DB07174 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WPAPODFGOZXFLG-UHFFFAOYSA-N/SDF?record_type=3d > CCC1=C(C(N)=NC(N)=N1)C1=CC=C2OC(C)(C)C(=O)N(CCCOC)C2=C1 > InChI=1S/C20H27N5O3/c1-5-13-16(17(21)24-19(22)23-13)12-7-8-15-14(11-12)25(9-6-10-27-4)18(26)20(2,3)28-15/h7-8,11H,5-6,9-10H2,1-4H3,(H4,21,22,23,24) > WPAPODFGOZXFLG-UHFFFAOYSA-N > C20H27N5O3 > 385.4601 > 385.211389755 > 7 > 55 > 0.9832945736067923 > 42.748685105652754 > 1 > 2 > 0 > 1 > 6-(2,4-diamino-6-ethylpyrimidin-5-yl)-4-(3-methoxypropyl)-2,2-dimethyl-3,4-dihydro-2H-1,4-benzoxazin-3-one > 2.22 > 1.8042070300000008 > -3.02 > 1 > 1 > 3 > 1 > 17.246614422313257 > 7.774494355508296 > 116.59 > 109.73630000000003 > 6 > 1 > 3.71e-01 g/l > tetrahydrofolic acid > 0 $$$$