45138674 -OEChem-11161713523D 69 73 0 1 0 0 0 0 0999 V2000 4.6685 3.8150 -0.0713 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5414 -4.3382 1.0872 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2613 -3.5233 -0.9092 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7291 -4.7813 -0.0296 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8191 0.7760 2.5478 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 -3.5608 -1.5968 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2040 -2.2052 -2.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 -0.5562 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2680 1.7364 -0.7651 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6138 -0.0564 -0.0248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5335 1.8179 -0.6946 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5473 2.1055 -0.4944 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4772 1.1677 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 2.8643 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9039 -0.7513 -0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5208 1.2909 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8616 0.7244 -1.4093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7631 2.4428 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0387 0.2215 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9905 -1.2667 -1.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 -0.7539 0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8109 1.6009 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9288 1.8222 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3124 -0.2399 0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2424 -0.3220 1.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8657 2.4968 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -1.8800 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0203 -2.3525 -1.8137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6295 0.6163 -0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6190 3.0318 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3531 0.6639 0.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1302 2.0305 0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9635 -2.5740 0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7361 -1.0161 2.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -2.1422 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0204 0.6202 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0098 3.0356 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7106 1.8298 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6086 -3.7781 0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3724 1.1434 3.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9362 -1.7557 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4728 3.6929 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2154 3.2254 0.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0523 0.3182 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 1.9284 -2.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -1.5796 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6731 1.7293 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2654 3.3312 0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4367 0.4292 -2.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7912 -0.1452 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.4694 -2.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0341 -1.6635 -2.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4997 -1.3018 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -2.2226 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0630 -0.3062 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0923 3.9821 -0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3377 0.3028 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 2.7343 0.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0797 -0.7402 3.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0997 -2.6690 2.7036 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5477 3.9774 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.8392 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -4.2956 -1.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6864 1.4242 3.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 0.3679 4.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 2.0355 4.1441 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3990 -1.8259 -1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2714 -1.8701 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6415 -2.5928 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 39 1 0 0 0 0 3 39 1 0 0 0 0 4 39 1 0 0 0 0 5 25 1 0 0 0 0 5 40 1 0 0 0 0 6 28 1 0 0 0 0 6 63 1 0 0 0 0 7 28 2 0 0 0 0 8 36 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 18 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 46 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 28 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 22 26 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 31 2 0 0 0 0 24 53 1 0 0 0 0 25 34 1 0 0 0 0 26 32 2 0 0 0 0 27 33 2 0 0 0 0 27 54 1 0 0 0 0 29 36 1 0 0 0 0 29 55 1 0 0 0 0 30 37 2 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 33 35 1 0 0 0 0 33 39 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 61 1 0 0 0 0 38 62 1 0 0 0 0 40 64 1 0 0 0 0 40 65 1 0 0 0 0 40 66 1 0 0 0 0 41 67 1 0 0 0 0 41 68 1 0 0 0 0 41 69 1 0 0 0 0 M END > DB12070 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FWYSMLBETOMXAG-QHCPKHFHSA-N/SDF?record_type=3d > COC1=CC=CC(=C1)N1CCN(CC1)C1=NC2=C(C=CC=C2F)[C@H](CC(O)=O)N1C1=CC(=CC=C1OC)C(F)(F)F > InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1 > FWYSMLBETOMXAG-QHCPKHFHSA-N > C29H28F4N4O4 > 572.561 > 572.20466805 > 8 > 69 > 54.99616595029645 > 1 > 1 > 0 > 0 > 2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3,4-dihydroquinazolin-4-yl]acetic acid > 4.58 > 4.642071610576386 > -4.76 > 1 > 5 > 0 > 3.752027335304332 > 7.149198251345931 > 77.84 > 147.44340000000003 > 7 > 0 > 1.00e-02 g/l > letermovir > 0 $$$$