119026214 -OEChem-10051722513D 59 63 0 0 0 0 0 0 0999 V2000 -7.8796 1.0698 3.4320 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.9796 -3.6774 0.9536 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 2.1098 -2.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0158 0.0128 -1.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7563 1.6152 -1.7466 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8656 2.1142 0.8471 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3247 -0.1680 1.4655 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2867 -0.9403 -1.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 -0.5859 -0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4402 0.7820 -1.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3301 -0.3466 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 1.2640 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4824 2.6604 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1760 2.1740 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3918 -0.3014 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4775 1.2856 -2.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7382 -1.5076 -0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -2.2289 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 1.8966 0.7368 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8982 1.0866 -1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 2.3516 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 1.5415 -0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2392 -2.7839 0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0179 -3.1429 -0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8826 1.9600 2.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5070 4.1883 1.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6525 0.8867 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1201 -1.4406 -1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6325 0.9562 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3715 -0.1995 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1032 -1.3818 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -3.5685 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8232 2.1247 1.7916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5424 0.9998 2.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0297 -4.8698 1.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5490 -5.9366 1.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2719 -1.3204 -3.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6214 0.3549 -3.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2701 2.4272 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7037 -1.2061 0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -2.5909 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8870 2.0398 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 0.5947 -2.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0311 2.8413 2.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0180 1.3948 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4101 -4.1392 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8865 2.2700 2.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5071 4.5210 1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8908 0.8717 2.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 4.7032 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8028 4.5142 1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1935 2.1972 3.1476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0905 1.7863 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 -2.3766 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6705 -2.2818 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7061 -3.2210 -0.1404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7536 -2.8557 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 3.0771 2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0096 -6.8830 1.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 23 1 0 0 0 0 2 32 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 10 2 0 0 0 0 5 16 1 0 0 0 0 6 29 2 0 0 0 0 6 33 1 0 0 0 0 7 30 2 0 0 0 0 7 34 1 0 0 0 0 8 9 2 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 13 39 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 27 2 0 0 0 0 15 28 1 0 0 0 0 17 23 2 0 0 0 0 17 40 1 0 0 0 0 18 24 2 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 49 1 0 0 0 0 25 52 1 0 0 0 0 26 48 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 55 1 0 0 0 0 32 35 1 0 0 0 0 32 56 1 0 0 0 0 32 57 1 0 0 0 0 33 34 2 0 0 0 0 33 58 1 0 0 0 0 35 36 3 0 0 0 0 36 59 1 0 0 0 0 M END > DB12673 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ALANRBCCCQEPFZ-UHFFFAOYSA-N/SDF?record_type=3d > CC(C)C1=CC=C(C=C1)C1=NC(=O)N(CC2=CC=C3N=C(Br)C=NC3=C2)C2=CC=C(OCC#C)C=C12 > InChI=1S/C29H23BrN4O2/c1-4-13-36-22-10-12-26-23(15-22)28(21-8-6-20(7-9-21)18(2)3)33-29(35)34(26)17-19-5-11-24-25(14-19)31-16-27(30)32-24/h1,5-12,14-16,18H,13,17H2,2-3H3 > ALANRBCCCQEPFZ-UHFFFAOYSA-N > C29H23BrN4O2 > 539.433 > 538.100439 > 5 > 59 > 55.20199932219441 > 0 > 0 > 0 > 0 > 1-[(2-bromoquinoxalin-6-yl)methyl]-6-(prop-2-yn-1-yloxy)-4-[4-(propan-2-yl)phenyl]-1,2-dihydroquinazolin-2-one > 5.16 > 6.120285822000001 > -5.27 > 1 > 5 > 0 > 0.2779336798383365 > 67.68 > 142.9504 > 6 > 0 > 2.87e-03 g/l > 1-[(2-bromoquinoxalin-6-yl)methyl]-4-(4-isopropylphenyl)-6-(prop-2-yn-1-yloxy)quinazolin-2-one > 0 $$$$