10302451 -OEChem-10051722353D 70 75 0 0 0 0 0 0 0999 V2000 -4.6392 1.3220 2.7641 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 0.5340 1.4567 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2180 4.5231 0.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0648 -2.3107 0.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9369 -0.6863 -1.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9138 0.3570 -2.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 -0.4755 0.0743 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0713 1.0566 -1.4253 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0601 -0.3899 0.7929 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -3.9657 -0.2269 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2073 -2.5755 -0.0074 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7423 0.2918 -1.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5293 -0.9118 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6735 1.4919 -1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4612 0.2876 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2438 -1.6203 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1800 1.6614 0.7548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3184 2.4005 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5268 2.5870 1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 -1.1705 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9586 2.2022 -1.6164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8249 3.7156 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9218 3.8919 1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -0.6899 1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7145 -2.1086 0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0279 -1.7268 0.6027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1602 -0.8848 1.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4800 -2.9672 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8961 -3.1348 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4060 -1.5971 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2186 0.2341 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -3.7156 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5958 0.0604 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7246 0.6562 -1.5322 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0254 1.0424 1.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5386 1.4587 -0.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1788 1.6512 0.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7781 -0.4946 -3.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7585 -0.3410 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7284 0.6919 -1.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6542 -1.6236 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8311 -1.4249 0.8884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3755 2.0075 -2.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5463 2.2026 -0.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4495 0.9209 0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4846 -0.0877 -0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6737 -2.3188 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 -2.2041 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5391 1.3623 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7551 1.7752 -0.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1145 2.6009 0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1529 2.7991 2.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4063 2.1027 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0318 -0.6885 1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4411 -0.4589 0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9202 2.9021 -0.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9950 1.8691 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6921 2.7467 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1073 3.5467 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6674 4.2776 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3424 4.5821 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 3.7272 0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7734 -0.0951 1.6322 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3493 -4.0858 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7293 0.0112 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1886 -4.5234 -0.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4269 1.9263 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8061 2.2802 1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1774 -0.0483 -3.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1411 -1.4729 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 22 1 0 0 0 0 3 23 1 0 0 0 0 4 20 1 0 0 0 0 4 25 1 0 0 0 0 5 33 1 0 0 0 0 5 38 1 0 0 0 0 6 34 1 0 0 0 0 6 38 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 21 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 9 65 1 0 0 0 0 10 28 1 0 0 0 0 10 32 2 0 0 0 0 11 30 2 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 18 22 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 29 2 0 0 0 0 26 28 2 0 0 0 0 26 30 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 29 64 1 0 0 0 0 31 33 1 0 0 0 0 31 35 2 0 0 0 0 32 66 1 0 0 0 0 33 34 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 37 2 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 38 69 1 0 0 0 0 38 70 1 0 0 0 0 M END > DB11805 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OUKYUETWWIPKQR-UHFFFAOYSA-N/SDF?record_type=3d > CN1CCN(CCOC2=CC3=C(C(NC4=C(Cl)C=CC5=C4OCO5)=NC=N3)C(OC3CCOCC3)=C2)CC1 > InChI=1S/C27H32ClN5O5/c1-32-6-8-33(9-7-32)10-13-35-19-14-21-24(23(15-19)38-18-4-11-34-12-5-18)27(30-16-29-21)31-25-20(28)2-3-22-26(25)37-17-36-22/h2-3,14-16,18H,4-13,17H2,1H3,(H,29,30,31) > OUKYUETWWIPKQR-UHFFFAOYSA-N > C27H32ClN5O5 > 542.026 > 541.209196866 > 10 > 70 > 0.8677978650528589 > 57.309721033796 > 1 > 1 > 0 > 0 > N-(5-chloro-2H-1,3-benzodioxol-4-yl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine > 3.53 > 3.1983316539999995 > -3.76 > 1 > 1 > 6 > 1 > 12.610002786198814 > 7.7948196987268465 > 90.44000000000003 > 143.643 > 8 > 0 > 9.42e-02 g/l > tetrahydrofolic acid > 0 $$$$