71587784 -OEChem-10051722583D 73 74 0 1 0 0 0 0 0999 V2000 1.4897 -3.2158 1.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 0.0424 -2.3037 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7499 -0.4754 0.9973 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0661 -0.2640 -0.1009 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -1.0922 1.7581 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4877 0.3829 -1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1944 0.8135 -0.8938 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1524 -2.4924 -0.2921 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9586 -0.5583 0.0598 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6607 -2.8788 0.0184 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5385 -1.1077 0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1069 0.5804 -0.9790 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1361 1.7897 -0.9065 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3694 -2.5156 -1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0672 -3.5568 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5556 -1.9209 -0.4801 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5233 -0.1287 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6653 2.9331 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7331 1.4666 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1595 -1.0576 0.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5865 1.9788 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9700 0.5338 0.6980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4149 3.0447 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 1.9736 0.8293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9662 2.5090 1.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2766 2.0665 1.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2886 0.5299 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 2.5357 2.5778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2535 1.1168 -1.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3848 0.0404 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7300 -0.0409 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6763 -1.0219 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7631 -0.7106 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0979 -1.3005 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5826 -1.3920 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4837 -3.8254 -0.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1212 0.9836 -0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1221 2.1490 0.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9751 -3.4372 -2.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 -3.4615 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1047 -3.4737 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -1.6710 -2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -2.4763 -2.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7324 -4.5701 0.1069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2340 -2.5440 -0.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -1.2739 -1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9930 0.7377 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5835 0.1326 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -0.9406 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 2.6488 -2.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6742 3.2258 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 3.8215 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 0.7469 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7289 -2.4346 1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 -0.5932 -2.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6698 1.6183 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0785 0.0862 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3375 3.6247 0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6827 3.7757 -0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 2.6175 1.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1895 2.3820 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4882 1.7319 2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3352 3.5647 2.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 1.9467 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6428 2.1261 3.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 2.1903 -1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 0.6344 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2767 0.9829 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 -0.3886 1.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5882 -1.8372 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8739 -0.5725 -0.3135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2544 -1.6210 -1.6041 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2252 -2.1733 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 0 0 0 0 2 12 1 0 0 0 0 2 55 1 0 0 0 0 3 11 2 0 0 0 0 4 20 1 0 0 0 0 4 22 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 33 1 0 0 0 0 7 31 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 16 1 0 0 0 0 10 36 1 0 0 0 0 12 13 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 27 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 62 1 0 0 0 0 27 29 1 0 0 0 0 27 30 2 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 31 1 0 0 0 0 30 69 1 0 0 0 0 31 32 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 M END > DB13078 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/JAYGOFBXDFAXBW-CYEKYUJNSA-N/SDF?record_type=3d > C[C@H]1\C=C/C\C(C)=C/C[C@H](OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=NOC(C)=C1 > InChI=1S/C27H39NO6/c1-16-9-8-10-17(2)25(31)20(5)26(32)27(6,7)23(29)15-24(30)33-22(12-11-16)18(3)13-21-14-19(4)34-28-21/h8,10-11,13-14,17,20,22-23,25,29,31H,9,12,15H2,1-7H3/b10-8-,16-11-,18-13+/t17-,20+,22-,23-,25-/m0/s1 > JAYGOFBXDFAXBW-CYEKYUJNSA-N > C27H39NO6 > 473.61 > 473.27773798 > 5 > 73 > 52.704271931457136 > 1 > 2 > 0 > 0 > (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione > 3.90 > 4.516636827666666 > -4.22 > 0 > 2 > 0 > 14.690584247576275 > 14.063017177325577 > 0.8011782587084691 > 109.86000000000001 > 134.1023 > 2 > 1 > 2.86e-02 g/l > (4S,7R,8S,9S,10Z,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(1E)-1-(5-methyl-1,2-oxazol-3-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-10,13-diene-2,6-dione > 0 $$$$