45479210 -OEChem-04091814453D 82 83 0 1 0 0 0 0 0999 V2000 0.7670 1.5616 -0.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3101 -1.1758 -1.7215 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1419 -2.7521 3.0351 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 2.5593 0.8567 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5957 2.7010 1.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 2.1248 2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6668 2.6638 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1776 2.7099 -0.2421 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0945 2.7301 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 1.8221 1.5066 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0795 1.5107 -1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 3.8983 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1009 0.9832 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2495 0.1341 -0.5562 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 0.9095 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0605 -0.9887 -1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3095 -2.3964 -1.0053 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5665 -2.6816 0.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5665 2.7982 0.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2385 0.2844 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8890 0.1191 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0419 -2.5391 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8163 -2.6394 -0.8662 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0226 -0.5817 -2.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3434 -2.8948 1.5730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1983 -0.4963 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1906 -2.7163 1.5970 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5198 0.3671 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6288 0.0287 -2.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9835 -1.4240 -3.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7429 -3.0020 3.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -3.6178 0.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 1.8598 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 3.6106 2.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7959 2.8859 2.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3602 1.2072 2.4628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5642 1.7326 -0.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5217 3.4908 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0466 3.6153 -0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2020 3.6521 1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2528 1.9020 1.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7002 1.3032 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6990 2.7536 1.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 1.5484 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8552 1.6266 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 4.7038 0.9737 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 4.1846 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 3.8434 -0.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2462 0.0632 -0.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 0.0291 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0355 -0.9408 -1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7188 -0.8218 -2.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9435 -3.1150 -1.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 -3.7111 0.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9605 -2.0430 1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3522 2.7774 -0.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6708 3.7350 0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7447 1.9757 1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -1.5142 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6700 -3.1902 -0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2636 -1.9948 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3346 -2.4607 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0092 -3.6778 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5880 -3.9330 1.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7756 -2.2696 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4317 -1.6772 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3847 0.0066 0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 1.4041 0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4469 -0.2316 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -0.9623 -2.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1285 0.7621 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8265 0.2239 -3.5129 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4368 -0.8844 -4.1320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5177 -2.3694 -3.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9753 -1.7271 -3.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5684 -4.0445 3.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2640 -2.3510 3.7407 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9806 -3.4908 0.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5830 -3.3787 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6694 -4.6738 0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2574 -1.3873 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -2.9416 3.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 15 1 0 0 0 0 2 26 1 0 0 0 0 2 81 1 0 0 0 0 3 31 1 0 0 0 0 3 82 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 7 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 10 1 0 0 0 0 6 35 1 0 0 0 0 6 36 1 0 0 0 0 7 9 1 0 0 0 0 7 37 1 0 0 0 0 7 38 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 9 40 1 0 0 0 0 9 41 1 0 0 0 0 10 13 1 0 0 0 0 10 42 1 0 0 0 0 10 43 1 0 0 0 0 11 14 1 0 0 0 0 11 44 1 0 0 0 0 11 45 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 2 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 49 1 0 0 0 0 14 50 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 17 53 1 0 0 0 0 18 22 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 19 58 1 0 0 0 0 20 26 2 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 25 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 27 66 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 31 76 1 0 0 0 0 31 77 1 0 0 0 0 32 78 1 0 0 0 0 32 79 1 0 0 0 0 32 80 1 0 0 0 0 M END > DBMET02034 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/URYLCCKXLNXSRS-UHFFFAOYSA-N/SDF?record_type=3d > CC(CO)CCCC(C)CCCC(C)CCCC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1 > InChI=1S/C29H50O3/c1-20(13-9-14-22(3)19-30)11-8-12-21(2)15-10-17-29(7)18-16-26-25(6)27(31)23(4)24(5)28(26)32-29/h20-22,30-31H,8-19H2,1-7H3 > URYLCCKXLNXSRS-UHFFFAOYSA-N > C29H50O3 > 446.716 > 446.37599547 > 3 > 82 > 57.001728431186024 > 0 > 2 > 0 > 0 > 2-(13-hydroxy-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethyl-3,4-dihydro-2H-1-benzopyran-6-ol > 8.07 > 9.148992373333334 > -7.08 > 0 > 2 > 0 > 17.418322874869105 > 10.802178125613903 > -1.7406898159721038 > 49.69 > 137.22580000000002 > 13 > 0 > 3.70e-05 g/l > 2-(13-hydroxy-4,8,12-trimethyltridecyl)-2,5,7,8-tetramethyl-3,4-dihydro-1-benzopyran-6-ol > 0 $$$$