42642645 -OEChem-12181916423D 80 85 0 0 0 0 0 0 0999 V2000 0.1927 0.6723 -0.6877 F 0 0 0 0 0 0 0 0 0 0 0 0 10.1315 -5.0555 1.3316 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6239 0.9931 -2.2674 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4400 1.1034 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.6179 -2.9771 0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 1.1461 1.9794 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 0.0892 -1.1399 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0092 -1.7167 -0.0777 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8485 1.5001 0.0214 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4651 -0.7572 -0.9395 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.4664 -1.2583 -0.6142 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1601 3.7298 0.3569 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7681 1.4723 -1.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2563 2.8682 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 1.8632 -2.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2921 1.2933 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6553 0.5878 -0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5453 1.4120 0.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1457 -1.8546 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4977 1.0799 -0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2900 1.6556 1.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8291 -3.1562 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1329 -1.6343 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1949 0.9912 0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 1.5670 2.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4997 -4.2376 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8034 -2.7156 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2625 -2.4185 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.8386 -0.7527 -0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4930 -0.2083 -0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9398 1.2348 1.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2966 -3.4952 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.8360 -1.8686 -0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4868 -4.0172 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1296 -0.5741 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0877 0.4926 -0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2896 1.9763 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 1.4755 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7116 0.5295 -0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3505 2.4005 0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7996 -0.3758 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4819 1.9024 -0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6595 0.0945 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0906 3.3457 1.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0479 4.1723 0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0222 -2.5749 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2240 3.1834 -1.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5303 3.6725 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5330 2.0202 -3.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2033 1.4873 -3.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5556 1.7502 0.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7629 -1.0030 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6170 0.8777 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0967 1.9154 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0619 -3.3417 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4322 -0.6568 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 1.7578 3.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3607 -2.1218 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2713 -2.8609 0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0171 0.0740 -1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.0002 -0.3797 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8063 0.7314 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4248 -0.0096 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2538 -5.2511 -0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5724 -2.5459 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1755 -3.8869 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1846 -4.3349 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -13.8570 -1.5101 -0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7679 -2.2047 -1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7585 -1.5257 -0.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1982 -0.7106 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0102 0.6258 0.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3811 1.4480 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1980 2.6040 -0.8058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9190 -0.5725 1.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2283 3.7705 2.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9475 5.2515 1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -3.6045 0.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9544 -2.4469 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0524 -2.4611 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 34 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 32 1 0 0 0 0 5 33 1 0 0 0 0 6 31 1 0 0 0 0 6 37 1 0 0 0 0 7 36 1 0 0 0 0 7 39 1 0 0 0 0 8 41 1 0 0 0 0 8 46 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 51 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 10 52 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 40 2 0 0 0 0 12 45 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 54 1 0 0 0 0 22 26 1 0 0 0 0 22 55 1 0 0 0 0 23 27 2 0 0 0 0 23 56 1 0 0 0 0 24 31 2 0 0 0 0 25 31 1 0 0 0 0 25 57 1 0 0 0 0 26 34 2 0 0 0 0 26 64 1 0 0 0 0 27 34 1 0 0 0 0 27 65 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 33 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 35 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 35 36 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 38 2 0 0 0 0 37 44 1 0 0 0 0 38 40 1 0 0 0 0 38 43 1 0 0 0 0 39 41 1 0 0 0 0 39 42 2 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 42 74 1 0 0 0 0 43 75 1 0 0 0 0 44 45 2 0 0 0 0 44 76 1 0 0 0 0 45 77 1 0 0 0 0 46 78 1 0 0 0 0 46 79 1 0 0 0 0 46 80 1 0 0 0 0 M END > DB12307 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CXQHYVUVSFXTMY-UHFFFAOYSA-N/SDF?record_type=3d > COC1=C(OCCCN2CCOCC2)C=C2N=CC=C(OC3=CC=C(NC(=O)C4(CC4)C(=O)NC4=CC=C(F)C=C4)C=C3F)C2=C1 > InChI=1S/C34H34F2N4O6/c1-43-30-20-25-27(21-31(30)45-16-2-13-40-14-17-44-18-15-40)37-12-9-28(25)46-29-8-7-24(19-26(29)36)39-33(42)34(10-11-34)32(41)38-23-5-3-22(35)4-6-23/h3-9,12,19-21H,2,10-11,13-18H2,1H3,(H,38,41)(H,39,42) > CXQHYVUVSFXTMY-UHFFFAOYSA-N > C34H34F2N4O6 > 632.6538 > 632.24464125 > 7 > 80 > 0.44975051355088097 > 64.65142814182278 > 0 > 2 > 0 > 0 > N'1-[3-fluoro-4-({6-methoxy-7-[3-(morpholin-4-yl)propoxy]quinolin-4-yl}oxy)phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide > 4.78 > 4.660868193999999 > -5.24 > 1 > 1 > 6 > 0 > 14.238257899784628 > 13.175543162356329 > 6.879155175266221 > 111.25 > 168.29599999999994 > 12 > 0 > 3.64e-03 g/l > doravirine > 0 $$$$