9929901 -OEChem-10051722503D 66 67 0 1 0 0 0 0 0999 V2000 1.2369 -2.4466 1.0964 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3850 1.0772 0.1750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3531 -2.8265 0.0247 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1151 -3.0434 -1.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7596 -1.7746 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8910 -1.7979 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2801 -4.1577 0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6242 -1.2386 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8238 -2.2015 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2558 -1.5832 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9222 -1.1791 -1.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -0.3327 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9539 -1.0547 1.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0607 -1.1204 -0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3641 0.2003 0.3782 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0059 -0.1637 1.6739 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1476 -0.0819 -0.6653 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0303 1.1141 0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -2.1704 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8052 1.9484 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8066 2.2242 0.8929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6189 3.1003 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 2.3312 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8368 1.6759 2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8623 3.2126 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4317 3.3541 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6150 4.2653 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 2.6695 -2.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8449 -3.8522 -1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4691 -3.3736 -2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -0.8002 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2165 -1.6115 0.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5989 -2.0611 -2.4924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -1.0338 -2.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9447 -4.0218 1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8346 -4.6528 -0.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4991 -4.8560 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2568 -3.1797 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 -2.2869 -2.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7571 -0.4002 -1.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -0.0471 -1.7233 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6779 -1.3287 2.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5392 0.2462 2.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 0.2798 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1280 -0.5571 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0942 0.7531 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9050 1.7598 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6583 -1.6912 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1618 -2.8195 0.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4934 -2.8031 0.8117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7468 2.3811 -0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4915 1.2212 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7371 3.5271 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6027 3.9518 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3349 1.4498 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1261 1.9490 1.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2642 2.3194 2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8440 1.6341 2.7178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3909 0.6765 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2739 3.7817 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9236 4.7457 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3754 5.0569 -1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 3.6983 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7434 1.9886 -2.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0522 2.0891 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7635 3.4107 -2.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 52 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 9 1 0 0 0 0 5 31 1 0 0 0 0 5 32 1 0 0 0 0 6 8 1 0 0 0 0 6 33 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 11 14 2 0 0 0 0 11 40 1 0 0 0 0 12 15 2 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 M END > DB12647 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GJJVAFUKOBZPCB-ZGRPYONQSA-N/SDF?record_type=3d > CC(C)=CCC\C(C)=C\CC\C(C)=C\CCC1(C)CCC2=CC(O)=CC=C2O1 > InChI=1S/C26H38O2/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-17-26(5)18-16-23-19-24(27)14-15-25(23)28-26/h9,11,13-15,19,27H,6-8,10,12,16-18H2,1-5H3/b21-11+,22-13+ > GJJVAFUKOBZPCB-ZGRPYONQSA-N > C26H38O2 > 382.5787 > 382.28718046 > 2 > 66 > -0.0009745183850734076 > 48.16900740502309 > 1 > 1 > 0 > 0 > 2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trien-1-yl]-3,4-dihydro-2H-1-benzopyran-6-ol > 7.68 > 7.750714648 > -5.68 > 0 > 0 > 2 > 0 > 10.010786528218764 > -4.855209812538777 > 29.46 > 122.80050000000001 > 9 > 0 > 7.93e-04 g/l > tetrahydrofolic acid > 1 $$$$