192197 -OEChem-10051721113D 42 43 0 1 0 0 0 0 0999 V2000 -5.9530 -0.4724 0.2149 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9395 0.5056 -0.1010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4349 0.5992 -0.2691 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4219 -0.6284 0.2171 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0662 1.9189 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0815 -1.9340 -0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9302 0.3087 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -0.3213 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7796 3.1470 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8693 -3.1499 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7020 0.2951 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -0.3237 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4486 0.0715 1.1150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 -0.0539 -1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0662 0.0303 -1.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0232 -0.0432 1.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8128 -0.1934 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8297 0.2264 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6217 -0.2142 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6086 0.2317 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 0.7558 -1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1805 -0.8115 1.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 2.1135 0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2700 1.8451 1.5304 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 -2.1696 -0.4212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 -1.8080 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4066 4.0518 0.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6007 3.2480 -1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8592 3.1008 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -3.2935 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5051 -4.0518 -0.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9363 -3.0589 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 0.4838 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2138 -0.5361 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8357 0.0867 2.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8755 -0.0567 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6855 0.0171 -2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 -0.0420 2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2400 -0.3823 2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2801 0.4392 -2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3574 -0.4470 -0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3211 0.4661 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 41 1 0 0 0 0 2 20 1 0 0 0 0 2 42 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 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 35 1 0 0 0 0 14 18 2 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 15 37 1 0 0 0 0 16 20 2 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 M END > DB07931 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PBBGSZCBWVPOOL-HDICACEKSA-N/SDF?record_type=3d > [H][C@](CC)(C1=CC=C(O)C=C1)[C@]([H])(CC)C1=CC=C(O)C=C1 > InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+ > PBBGSZCBWVPOOL-HDICACEKSA-N > C18H22O2 > 270.3661 > 270.161979948 > 2 > 42 > -0.0017742377649032923 > 31.31190820380134 > 1 > 2 > 0 > 1 > 4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol > 4.98 > 5.365653387333333 > -4.29 > 0 > 0 > 2 > 0 > 10.528838560353584 > 9.92658743011141 > -5.448487635787107 > 40.46 > 82.6572 > 5 > 0 > 1.39e-02 g/l > tetrahydrofolic acid > 0 $$$$