59239165 -OEChem-10051722583D 65 69 0 1 0 0 0 0 0999 V2000 -6.2323 3.8828 1.3936 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -5.3667 -0.3227 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4774 -0.3670 0.9704 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 1.8972 -0.0102 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0598 -2.5742 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7772 1.3465 -0.3553 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -1.0111 -0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 1.3889 -0.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8422 1.2678 0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 3.0190 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9026 0.6767 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0568 2.2193 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 -0.5262 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6097 2.8469 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0319 4.1622 0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5876 -0.2407 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0990 1.0597 -0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6339 -1.2401 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5492 -3.4442 0.9884 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2214 -3.2145 -1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3243 -4.7722 0.9739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9704 -4.5295 -1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 -2.8121 2.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0474 0.2848 -0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4590 0.5673 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9434 1.6878 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3424 -0.2791 0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3110 1.9617 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7101 -0.0054 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 1.1150 -0.2934 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6047 0.6620 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0892 0.7408 0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5940 -0.4035 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4262 3.2910 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8570 0.7864 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9461 0.4548 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6411 3.0532 0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0666 2.5208 -1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3210 -1.3706 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3216 -0.7960 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7948 1.9060 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5161 3.1296 -0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0806 5.1601 0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 4.1103 1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4872 -3.6493 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2256 -3.4095 -1.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7600 -2.5705 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8641 -5.4823 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3675 -4.6381 1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0076 -4.3700 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9948 -5.0541 -2.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4068 -3.5036 3.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1227 -1.9029 2.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7696 -2.5390 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2821 2.3615 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 -1.1544 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6751 2.8370 -1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3298 -0.7051 0.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8418 2.2222 -0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8706 2.1119 -0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8140 1.5607 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9390 0.4037 1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8856 -1.2383 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7408 -0.0826 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5504 -0.7724 0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 21 1 0 0 0 0 2 22 1 0 0 0 0 3 31 2 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 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 17 1 0 0 0 0 6 24 2 0 0 0 0 7 18 2 0 0 0 0 7 24 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 59 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 60 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 30 1 0 0 0 0 29 58 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 M END > DB13072 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RGJOJUGRHPQXGF-INIZCTEOSA-N/SDF?record_type=3d > CCNC(=O)NC1=CC=C(C=C1)C1=NC2=C(CCN(C2)C2COC2)C(=N1)N1CCOC[C@@H]1C > InChI=1S/C24H32N6O3/c1-3-25-24(31)26-18-6-4-17(5-7-18)22-27-21-12-29(19-14-33-15-19)9-8-20(21)23(28-22)30-10-11-32-13-16(30)2/h4-7,16,19H,3,8-15H2,1-2H3,(H2,25,26,31)/t16-/m0/s1 > RGJOJUGRHPQXGF-INIZCTEOSA-N > C24H32N6O3 > 452.559 > 452.253588914 > 7 > 65 > 50.5990172274377 > 1 > 2 > 0 > 0 > 3-ethyl-1-(4-{4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl}phenyl)urea > 2.26 > 2.8808337809999998 > -4.09 > 0 > 5 > 0 > 13.050127892323392 > 5.7285103649475415 > 91.85 > 139.62859999999998 > 5 > 1 > 3.67e-02 g/l > 3-ethyl-1-(4-{4-[(3S)-3-methylmorpholin-4-yl]-7-(oxetan-3-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-2-yl}phenyl)urea > 0 $$$$