25243853 -OEChem-10051721073D 56 59 0 0 0 0 0 0 0999 V2000 8.5129 1.8688 0.2235 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5704 2.7375 -0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3218 -3.1049 -0.2634 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7716 -0.8103 -0.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -1.1344 0.1770 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 0.4946 -0.6360 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9762 -1.5887 0.2846 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7544 -0.1356 0.5813 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5432 2.1948 0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4920 3.0243 -0.7717 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.5582 1.3349 0.8831 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4791 1.1274 1.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9048 -0.3305 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 1.2963 1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2214 -0.9790 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3199 0.5837 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1615 2.0108 0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9447 -1.9359 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4951 -1.7277 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7307 -1.5898 -1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -1.6682 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2603 -1.3327 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -1.3924 -1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5039 -1.4707 1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2914 2.6592 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -0.9869 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9210 -0.7544 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6985 -1.7837 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6823 0.6879 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4871 -0.3537 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2743 1.9353 -0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2199 1.1241 0.4870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8159 1.4722 2.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6203 -0.8919 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9908 -0.4369 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6756 2.3557 1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5334 0.8688 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5612 -0.5188 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4862 -2.0403 -0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2331 0.6559 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6027 1.0650 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1994 -1.6346 -2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -1.7737 2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2035 -1.2912 -2.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0380 -1.4261 2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3479 2.4544 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1033 3.7238 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0632 2.3855 -1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0518 -1.0936 1.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4612 -1.8792 -1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1743 -0.1319 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 -2.8013 -0.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4879 2.9801 -0.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9361 3.9338 -0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1073 0.5540 1.2151 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9519 2.2641 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 25 1 0 0 0 0 2 17 2 0 0 0 0 3 18 2 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 22 1 0 0 0 0 5 26 1 0 0 0 0 5 49 1 0 0 0 0 6 27 1 0 0 0 0 6 29 2 0 0 0 0 7 28 1 0 0 0 0 7 30 2 0 0 0 0 8 30 1 0 0 0 0 8 32 2 0 0 0 0 9 31 2 0 0 0 0 9 32 1 0 0 0 0 10 31 1 0 0 0 0 10 53 1 0 0 0 0 10 54 1 0 0 0 0 11 32 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 M END > DB07689 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NYNAFINLHQEHKU-UHFFFAOYSA-N/SDF?record_type=3d > COC(=O)C1CCN(CC1)C(=O)C1=CC=C(NCC2=NC3=C(N=C2)N=C(N)N=C3N)C=C1 > InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28) > NYNAFINLHQEHKU-UHFFFAOYSA-N > C21H24N8O3 > 436.4671 > 436.197136674 > 9 > 56 > 0.00011475702431601281 > 46.078642274587914 > 1 > 3 > 0 > 1 > methyl 1-(4-{[(2,4-diaminopteridin-6-yl)methyl]amino}benzoyl)piperidine-4-carboxylate > 1.50 > 0.11168447000000004 > -3.41 > 1 > 0 > 4 > 0 > 18.076586430507255 > 15.865534337102353 > 2.3222173182821355 > 162.24 > 121.6548 > 6 > 1 > 1.69e-01 g/l > tetrahydrofolic acid > 0 $$$$