6323491 -OEChem-02252018103D 42 44 0 1 0 0 0 0 0999 V2000 -4.5885 0.9870 0.2134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4824 -0.0400 1.9510 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2519 -1.3148 -0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3520 -0.1877 -2.3300 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2913 -3.0209 0.3731 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1172 3.2136 0.1919 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 -1.4916 1.7371 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3815 -0.5000 1.1767 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9365 0.9159 1.0260 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6009 -1.4957 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6019 -1.2670 -1.0673 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8538 1.8876 1.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7630 -2.3524 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1425 2.3628 0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2434 -0.7323 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0369 -0.8577 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0839 0.0923 -0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 2.7633 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0537 1.3732 -1.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2039 -2.0039 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0078 2.7365 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4632 2.5309 -0.5903 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2482 -0.1319 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3703 -2.2026 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3912 -1.2645 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4574 -0.6722 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5728 1.1383 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6289 -1.4459 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4532 -2.4956 0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -0.2794 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 1.9922 2.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7813 -2.3664 -2.5267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5340 -3.3401 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0695 -2.1944 -2.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 2.1799 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3272 2.8265 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4912 1.2308 -2.3000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0372 1.6725 -1.7503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3982 2.5523 -1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4771 -3.0997 1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 -2.9285 -0.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4188 -2.3290 2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 15 2 0 0 0 0 5 20 1 0 0 0 0 5 41 1 0 0 0 0 6 22 2 0 0 0 0 7 25 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 2 3 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 35 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 21 2 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 40 1 0 0 0 0 M END > DB03758 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WYZWZEOGROVVHK-GTMNPGAYSA-N/SDF?record_type=3d > C[C@@H]1C[C@H]2O[C@@H]2\C=C/C=C/C(=O)CC2=C(Cl)C(O)=CC(O)=C2C(=O)O1 > InChI=1S/C18H17ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h2-5,8-9,14-15,21-22H,6-7H2,1H3/b4-2+,5-3-/t9-,14-,15-/m1/s1 > WYZWZEOGROVVHK-GTMNPGAYSA-N > C18H17ClO6 > 364.777 > 364.071365983 > 5 > 42 > -0.48840436352639927 > 34.5147214469731 > 1 > 2 > 0 > 1 > (4R,6R,8R,9Z,11E)-16-chloro-17,19-dihydroxy-4-methyl-3,7-dioxatricyclo[13.4.0.0^{6,8}]nonadeca-1(19),9,11,15,17-pentaene-2,13-dione > 3.22 > 3.6765286639999997 > -3.29 > 0 > 0 > 3 > -1 > 9.843073231549644 > 7.022605485153255 > -4.124046059412485 > 96.35999999999999 > 93.56089999999999 > 0 > 1 > 1.88e-01 g/l > mesoxalic acid > 0 $$$$