16086836 -OEChem-10051721193D 61 65 0 1 0 0 0 0 0999 V2000 2.2418 2.3474 0.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8575 -3.6156 0.4942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6315 -2.9314 0.7519 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1707 1.7367 0.6581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4164 -2.8443 -0.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0562 2.2158 -0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6080 2.8870 1.1463 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 -0.6762 0.1501 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2620 0.3500 0.3935 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7787 0.0131 -0.0185 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2795 2.1747 -1.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6582 2.6322 0.2002 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1823 1.2039 -0.8292 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0793 0.9223 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 1.6409 1.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0619 1.7317 -1.9470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 -1.4357 -0.5451 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9737 -0.8202 1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 4.0878 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9967 -1.8482 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1249 -2.4121 0.5177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0681 -1.7231 -0.7073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2723 -1.7686 -1.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3158 -1.5182 0.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1755 -1.8196 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2830 -0.5504 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8987 0.6644 0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0128 -1.6459 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2766 0.7866 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3907 -1.5238 -0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0226 -0.3075 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9585 2.0462 0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 0.0577 0.9495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8918 2.9192 -1.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1432 1.0536 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1954 0.2393 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0896 1.2015 -0.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 1.9349 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 1.5332 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2847 1.0092 -2.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5957 2.6093 -2.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6266 -1.3248 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6254 -0.4633 1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4196 4.7372 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3628 4.3306 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 4.3339 0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5568 -2.6741 2.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3524 -1.4174 2.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6335 -1.0968 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9081 -2.7574 -1.0412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0501 -2.7979 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9400 -1.1182 -2.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -1.7142 -1.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7060 -2.1642 1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3990 -0.4944 0.9687 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3907 0.2117 0.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9848 -2.3688 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0991 -0.2480 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7276 2.5274 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 -3.4799 -1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5090 3.0664 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 21 2 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 59 1 0 0 0 0 5 28 1 0 0 0 0 5 60 1 0 0 0 0 6 32 1 0 0 0 0 6 61 1 0 0 0 0 7 32 2 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 8 56 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 9 18 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 M END > DB08366 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XADCWKSMHQPTGH-OFBLZTNGSA-N/SDF?record_type=3d > [H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)CCC(=O)[C@@](C)(CCC(=O)NC2=C(O)C=CC(C(O)=O)=C2O)[C@]31[H] > InChI=1S/C24H29NO7/c1-22(7-6-17(28)25-18-14(26)4-3-13(19(18)29)21(30)31)16(27)5-8-24-10-12-9-15(20(22)24)32-23(12,2)11-24/h3-4,12,15,20,26,29H,5-11H2,1-2H3,(H,25,28)(H,30,31)/t12-,15+,20+,22-,23+,24+/m1/s1 > XADCWKSMHQPTGH-OFBLZTNGSA-N > C24H29NO7 > 443.4896 > 443.194402287 > 7 > 61 > -1.0069455945875145 > 44.69454992580246 > 1 > 4 > 0 > 1 > 3-{3-[(1S,5S,6R,7S,9S,10S)-5,9-dimethyl-4-oxo-8-oxatetracyclo[7.2.1.1^{7,10}.0^{1,6}]tridecan-5-yl]propanamido}-2,4-dihydroxybenzoic acid > 2.45 > 3.238385152666666 > -4.49 > 0 > -1 > 5 > -1 > 9.149922576132044 > 2.956783188219166 > -3.40792702484729 > 133.16 > 115.71719999999996 > 5 > 1 > 1.44e-02 g/l > biotin > 0 $$$$