157049 -OEChem-10061700063D 63 67 0 1 0 0 0 0 0999 V2000 7.0985 1.6496 0.0398 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.2821 3.4078 -0.5848 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5459 -2.0305 -0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6930 -0.4784 -2.3178 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4085 -2.6949 -1.9195 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 -0.1383 0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9291 1.2350 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 -0.9930 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -0.6290 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2367 1.7219 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 2.2750 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1173 -0.4772 0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3347 0.8832 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5881 3.4936 -0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8102 -1.1157 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6040 -0.6089 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 -1.5866 -1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7089 -1.0800 1.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2624 -1.5689 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6031 -2.3554 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 2.1051 -0.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1918 -1.3375 0.6060 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5702 -1.0837 -0.3017 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9633 4.7935 -1.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6805 -3.1971 0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9745 -2.6884 0.8787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -1.0602 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0773 -2.1078 -2.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -1.0531 2.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3770 0.2123 0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 -1.5295 -1.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 1.3042 1.5978 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5766 0.2649 0.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6585 2.4797 1.6196 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3270 1.4405 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8678 2.5479 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 -1.1282 -2.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0346 -0.2257 2.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6138 -2.8057 0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 3.0480 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 1.4216 -1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0806 1.8004 0.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2251 -1.0052 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1281 -0.0915 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6954 5.6007 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 4.7221 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2623 5.0952 -0.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5089 -4.2484 1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2416 -1.9235 0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0714 -1.1834 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 -3.3419 1.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6399 -3.0315 -2.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -2.3519 -3.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7269 -1.3568 -2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1024 -1.9631 2.5666 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8488 -1.0098 3.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -0.1686 2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9680 1.2651 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9464 -0.5925 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 3.3422 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2692 1.4934 -0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4522 3.4633 0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1414 -0.7714 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 14 1 0 0 0 0 3 19 1 0 0 0 0 3 23 1 0 0 0 0 4 31 1 0 0 0 0 4 63 1 0 0 0 0 5 31 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 20 2 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 13 2 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 2 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 25 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 43 1 0 0 0 0 23 27 1 0 0 0 0 23 31 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 48 1 0 0 0 0 26 51 1 0 0 0 0 27 30 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > DB06521 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FONCZICQWCUXEB-RUZDIDTESA-N/SDF?record_type=3d > CC1=C(C)C2=C(C3=CC(C)=C(O[C@H](CC4=CC=CC=C4)C(O)=O)C(C)=C3)C3=CC=CC=C3C(Br)=C2S1 > InChI=1S/C31H27BrO3S/c1-17-14-22(15-18(2)29(17)35-25(31(33)34)16-21-10-6-5-7-11-21)27-23-12-8-9-13-24(23)28(32)30-26(27)19(3)20(4)36-30/h5-15,25H,16H2,1-4H3,(H,33,34)/t25-/m1/s1 > FONCZICQWCUXEB-RUZDIDTESA-N > C31H27BrO3S > 559.52 > 558.086429 > 3 > 63 > 57.47557845969908 > 0 > 1 > 0 > 0 > (2R)-2-(4-{9-bromo-2,3-dimethylnaphtho[2,3-b]thiophen-4-yl}-2,6-dimethylphenoxy)-3-phenylpropanoic acid > 7.95 > 9.986252986333337 > -7.23 > 1 > 5 > -1 > 4.306292793827037 > -4.903360176827443 > 46.53 > 150.44790000000003 > 6 > 0 > 3.29e-05 g/l > ertiprotafib > 0 $$$$