6857699 -OEChem-10051720583D 45 47 0 1 0 0 0 0 0999 V2000 -0.3409 0.6675 -1.2630 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0384 2.1351 -0.1565 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7583 -0.1673 -0.2886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5857 0.2438 -0.2984 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0012 0.5896 1.1065 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5171 0.1276 1.1199 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5452 -1.3151 -0.5120 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7216 1.0169 -1.3332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2341 0.9354 0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4298 -1.3719 0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 0.7519 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3478 -1.9995 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 0.0380 2.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6737 -1.7506 -1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6935 0.6439 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 -2.1279 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 1.4045 0.6804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1537 -0.3897 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9658 1.1318 0.6029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 -0.6625 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4256 0.0982 -0.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 1.6817 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0872 0.3555 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4180 -1.7371 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0598 0.8215 -2.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7964 2.1029 -1.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1119 2.0112 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7144 0.2475 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4163 0.6045 -1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2781 -3.0767 -0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2780 0.2746 3.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7853 0.4967 2.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9288 -1.0460 2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7809 -1.4983 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8054 -2.8370 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 -1.2906 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -1.6352 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 -3.1401 1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4601 -2.2175 2.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9556 2.4451 -0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2549 2.2107 1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4735 -1.0024 -1.4603 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6668 1.7275 1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8649 -1.4711 -1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 -0.9124 -0.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 2 40 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 M END > DB07195 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTZWKYVREFMAJA-QXWBOSQLSA-N/SDF?record_type=3d > [H][C@]1(C)C=C(C)[C@]2([H])[C@]([H])(C)[C@@]1(CO)CO[C@]2([H])C1=CC=C(O)C=C1 > InChI=1S/C18H24O3/c1-11-8-12(2)18(9-19)10-21-17(16(11)13(18)3)14-4-6-15(20)7-5-14/h4-8,12-13,16-17,19-20H,9-10H2,1-3H3/t12-,13-,16+,17+,18-/m0/s1 > DTZWKYVREFMAJA-QXWBOSQLSA-N > C18H24O3 > 288.3814 > 288.172544634 > 3 > 45 > -0.0033618314170377477 > 32.228547470071604 > 1 > 2 > 0 > 1 > 4-[(1S,2S,5S,6S,9S)-5-(hydroxymethyl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenol > 2.52 > 2.7190863483333336 > -3.76 > 0 > 0 > 3 > 0 > 15.0126577738486 > 9.47196282142299 > -2.7932640366969945 > 49.69 > 83.82880000000002 > 2 > 1 > 5.03e-02 g/l > biotin > 0 $$$$