46241268 -OEChem-10051722513D 60 63 0 0 0 0 0 0 0999 V2000 0.4987 -2.6615 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9454 1.1768 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5778 1.5622 -0.7943 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5409 0.7031 0.9796 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -0.4368 -0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9832 -1.0084 0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6155 -2.7010 -1.2513 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7912 -2.6936 -2.1825 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0227 1.6343 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2652 0.1335 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1029 -0.4002 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2597 0.5842 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1663 2.2231 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7134 2.5589 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8016 1.7882 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5570 2.1027 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5399 1.2720 1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2665 3.6441 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9428 1.0102 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0039 3.1880 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 -0.4544 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0921 3.9588 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1773 -1.0121 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 0.6217 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8295 -2.1258 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -2.1003 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1605 -2.5207 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -3.1825 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2912 -3.0824 2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6385 -3.7820 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 -0.3463 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2013 -0.0659 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3429 2.6275 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 1.3694 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4581 -1.4166 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5192 -0.4220 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2411 1.0372 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2290 0.0915 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7123 3.1702 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4226 1.6366 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1515 0.9454 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0417 0.4910 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0122 1.9303 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9664 4.2531 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2853 0.4806 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0620 2.0864 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0580 3.4498 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4399 4.8046 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0767 -0.7906 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 -1.4615 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5623 -2.9949 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3970 -4.2360 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1063 -2.7341 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4471 -2.0290 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7023 -3.5327 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7637 -2.6661 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4886 -3.4988 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2650 -3.3351 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1687 -3.6962 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5153 -4.8460 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 27 1 0 0 0 0 2 24 2 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 5 49 1 0 0 0 0 6 21 2 0 0 0 0 6 26 1 0 0 0 0 7 25 1 0 0 0 0 7 26 2 0 0 0 0 8 25 1 0 0 0 0 8 56 1 0 0 0 0 8 57 1 0 0 0 0 9 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 22 2 0 0 0 0 18 44 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 23 1 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 27 28 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > DB12687 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VFOKSTCIRGDTBR-UHFFFAOYSA-N/SDF?record_type=3d > CCCCOC1=NC(N)=C2NC(=O)CN(CC3=CC=CC(CN4CCCC4)=C3)C2=N1 > InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26) > VFOKSTCIRGDTBR-UHFFFAOYSA-N > C22H30N6O2 > 410.522 > 410.24302423 > 7 > 60 > 45.90087554872284 > 1 > 2 > 0 > 1 > 4-amino-2-butoxy-8-({3-[(pyrrolidin-1-yl)methyl]phenyl}methyl)-5,6,7,8-tetrahydropteridin-6-one > 2.95 > 3.3734889326666675 > -3.81 > 1 > 4 > 1 > 11.323090244763515 > 9.185265378065514 > 96.61 > 121.76129999999996 > 8 > 1 > 6.37e-02 g/l > 4-amino-2-butoxy-8-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}-5,7-dihydropteridin-6-one > 0 $$$$