108143 -OEChem-10051720453D 51 53 0 0 0 0 0 0 0999 V2000 1.4209 -2.3758 0.1802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0919 1.9883 0.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9515 0.0763 -0.4486 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 -0.1762 -0.0147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 1.9146 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0940 -0.8867 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3473 1.6342 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 0.3645 -0.4075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0158 0.6495 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5788 -0.6480 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 2.4498 -1.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3810 3.0271 0.8087 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5190 -1.2693 1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5075 -2.0349 -0.8963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 0.7726 -0.0778 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7074 -1.7548 0.1486 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7718 -0.3381 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -1.6031 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6000 -1.1680 0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0023 -0.6759 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9900 -1.5102 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2697 0.5985 0.4916 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3061 -1.0486 -0.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5858 1.0600 0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6039 0.2364 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9756 0.7178 -0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9832 2.4793 -0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4465 1.5523 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9397 0.2543 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8186 0.4656 -1.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7913 2.7684 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1011 1.6907 -2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4636 3.3172 -1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3081 2.6613 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3970 3.4153 0.5257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0683 3.8816 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6064 -1.3839 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0709 -2.2198 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2108 -0.5164 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1337 -1.8614 -1.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -3.0091 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5992 -2.1231 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1536 1.7554 -0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1029 -2.7619 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -2.5157 0.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9098 0.7860 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7743 -2.5109 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5167 1.2569 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -1.7052 -0.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7751 2.0636 0.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0205 2.3036 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 26 1 0 0 0 0 2 51 1 0 0 0 0 3 26 2 0 0 0 0 4 17 1 0 0 0 0 4 19 1 0 0 0 0 4 46 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 2 0 0 0 0 15 43 1 0 0 0 0 16 18 2 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 2 0 0 0 0 22 48 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 M END > DB04942 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MUTNCGKQJGXKEM-UHFFFAOYSA-N/SDF?record_type=3d > CC1(C)CCC(C)(C)C2=C1C=CC(NC(=O)C1=CC=C(C=C1)C(O)=O)=C2 > InChI=1S/C22H25NO3/c1-21(2)11-12-22(3,4)18-13-16(9-10-17(18)21)23-19(24)14-5-7-15(8-6-14)20(25)26/h5-10,13H,11-12H2,1-4H3,(H,23,24)(H,25,26) > MUTNCGKQJGXKEM-UHFFFAOYSA-N > C22H25NO3 > 351.4388 > 351.183443671 > 3 > 51 > -0.999506181334917 > 39.976096659611315 > 1 > 2 > 0 > 1 > 4-[(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbamoyl]benzoic acid > 4.99 > 5.349100168333335 > -5.79 > 0 > -1 > 3 > -1 > 15.954392817354217 > 3.6937830028684635 > -4.030643050129162 > 66.39999999999999 > 104.37729999999999 > 3 > 0 > 5.75e-04 g/l > tetrahydrofolic acid > 0 $$$$