44473151 -OEChem-10061700053D 89 93 0 0 0 0 0 0 0999 V2000 2.0674 -2.4570 2.2384 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7265 -4.3806 -1.7065 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9099 1.3162 -1.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -5.5772 -1.8348 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8320 3.6028 0.7932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1903 -1.4736 -1.0600 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0220 3.0047 0.8242 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.8853 1.8327 -0.3715 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 -2.1714 0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 -3.1099 0.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5830 -4.6271 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4697 -1.8430 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3121 -0.6945 -1.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1360 -0.9092 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9179 -1.5456 -1.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 -5.1877 1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8692 -5.3678 0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4072 -1.2599 3.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -4.9280 -1.1587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6569 0.1751 -2.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3649 -0.2237 -0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1183 -0.7434 -1.5529 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 0.6492 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8806 0.8439 -2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -1.2660 3.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8598 -1.6849 4.8436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9561 0.1294 3.1069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9904 0.6229 -1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3560 -1.3679 -1.3993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1004 1.3646 -0.8984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4660 -0.6261 -0.9952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3383 0.7401 -0.7449 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7280 1.0749 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4898 1.5097 -0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9661 1.9174 0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 2.6244 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7685 1.1586 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9689 1.5528 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4732 3.3435 0.8808 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7080 2.9105 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1024 2.3557 -0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1967 3.4827 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1390 3.7610 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3961 4.3612 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0739 3.1160 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.1909 3.9947 0.8199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0106 -2.9602 1.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7680 -2.8397 0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -2.5963 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5908 -1.1942 -2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4363 -4.9256 2.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -6.2832 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -4.8626 0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0740 -5.1999 1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7453 -5.0254 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7841 -6.4498 0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0118 0.3410 -3.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9868 -0.4199 0.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1728 1.5262 -2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5342 -0.6057 4.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5388 -2.2580 3.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5065 -0.8739 2.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4893 -2.6832 5.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4801 -0.9906 5.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9527 -1.6938 4.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6788 0.8409 3.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5440 0.5412 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 0.1399 3.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0412 1.1337 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4723 -2.4312 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 -4.5777 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 2.4310 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4043 -1.1581 -0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 0.0216 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 1.3592 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 2.9506 0.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9712 0.3217 -1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8842 0.6719 -1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3806 4.2117 1.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9042 2.0949 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1530 4.6271 1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2701 5.1304 -0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5633 4.8539 0.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2987 3.7834 -0.3901 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0800 3.1430 -0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2410 2.0876 0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2017 3.9954 1.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0452 5.0326 0.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1629 3.6483 0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 2 71 1 0 0 0 0 3 23 1 0 0 0 0 3 33 1 0 0 0 0 4 19 2 0 0 0 0 5 40 1 0 0 0 0 5 45 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 35 2 0 0 0 0 7 43 1 0 0 0 0 8 37 1 0 0 0 0 8 40 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 11 1 0 0 0 0 10 47 1 0 0 0 0 10 48 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 13 14 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 17 56 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 20 24 2 0 0 0 0 20 57 1 0 0 0 0 21 23 2 0 0 0 0 21 58 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 27 68 1 0 0 0 0 28 30 1 0 0 0 0 28 69 1 0 0 0 0 29 31 2 0 0 0 0 29 70 1 0 0 0 0 30 32 2 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 31 73 1 0 0 0 0 32 34 1 0 0 0 0 33 35 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 34 36 1 0 0 0 0 34 37 2 0 0 0 0 35 38 1 0 0 0 0 36 39 2 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 41 2 0 0 0 0 38 78 1 0 0 0 0 39 40 1 0 0 0 0 39 79 1 0 0 0 0 41 42 1 0 0 0 0 41 80 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 44 83 1 0 0 0 0 44 84 1 0 0 0 0 45 46 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 46 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 M END > DB06346 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DFQGDHBGRSTTHX-UHFFFAOYSA-N/SDF?record_type=3d > CCOC1=CC=C(C=N1)C1=CC=C(CN2C(CC(C)(C)C(O)=O)=C(SC(C)(C)C)C3=CC(OCC4=CC=C(C)C=N4)=CC=C23)C=C1 > InChI=1S/C38H43N3O4S/c1-8-44-34-18-14-28(22-40-34)27-12-10-26(11-13-27)23-41-32-17-16-30(45-24-29-15-9-25(2)21-39-29)19-31(32)35(46-37(3,4)5)33(41)20-38(6,7)36(42)43/h9-19,21-22H,8,20,23-24H2,1-7H3,(H,42,43) > DFQGDHBGRSTTHX-UHFFFAOYSA-N > C38H43N3O4S > 637.84 > 637.297428051 > 6 > 89 > 73.85532859965221 > 0 > 1 > 0 > 0 > 3-[3-(tert-butylsulfanyl)-1-{[4-(6-ethoxypyridin-3-yl)phenyl]methyl}-5-[(5-methylpyridin-2-yl)methoxy]-1H-indol-2-yl]-2,2-dimethylpropanoic acid > 7.63 > 7.919525487040441 > -6.64 > 1 > 5 > -1 > 4.666273462896861 > 4.058179742230944 > 86.47000000000001 > 186.324 > 13 > 0 > 1.46e-04 g/l > 3-[3-(tert-butylsulfanyl)-1-{[4-(6-ethoxypyridin-3-yl)phenyl]methyl}-5-[(5-methylpyridin-2-yl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid > 0 $$$$