10501053 -OEChem-09262317203D 59 61 0 1 0 0 0 0 0999 V2000 2.3675 -0.5923 -1.6002 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3762 -3.6206 0.6756 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9729 -1.5713 1.8571 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9238 -0.2354 0.5409 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1646 -0.7442 1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0451 -0.4465 -1.1355 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1148 -1.2973 -1.7022 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7446 -1.3239 -0.0826 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3078 -2.7504 -0.4404 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1418 -2.5720 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7280 0.7005 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 0.5560 -0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2314 -1.1539 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2795 1.8118 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0117 1.5008 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9498 -0.7715 0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 2.7778 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 2.6231 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4521 1.3378 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -0.6010 0.9522 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8860 0.8209 1.3858 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2922 0.5908 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7739 0.4643 -0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4218 0.9773 1.4611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2678 1.9113 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 -0.2468 0.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0959 0.7841 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6480 0.6291 -0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3162 0.4415 -2.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -0.1208 -1.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9336 -1.5387 -2.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3686 -1.0877 0.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9001 -3.1735 -1.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8073 -2.4765 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 -3.4303 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7442 -1.3554 -1.0358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7693 1.9373 0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 -3.6573 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4427 -0.5752 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 3.6582 1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2766 3.3908 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5495 0.8233 -1.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8946 2.3293 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8470 -0.8279 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 0.9877 2.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8710 -0.4111 0.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2026 1.1075 1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8278 0.2650 2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6636 1.9759 1.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1959 1.4663 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8719 -0.0912 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6509 2.9000 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4884 1.7428 -0.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1807 1.9456 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7454 -2.4524 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4645 -0.6787 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6500 -0.0486 -2.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2099 -0.1796 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6220 1.4029 -2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 20 1 0 0 0 0 3 55 1 0 0 0 0 4 26 1 0 0 0 0 4 56 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 30 1 0 0 0 0 7 10 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 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 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 27 28 3 0 0 0 0 28 29 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > DB18464 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CTPOHARTNNSRSR-NOQAJONNSA-N/SDF?record_type=3d > [H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)[C@@H](C)CC#CC)[C@@]1([H])C1=CC=CC(CCCC(O)=O)=C1O2 > InChI=1S/C24H30O5/c1-3-4-7-15(2)19(25)13-12-17-20(26)14-21-23(17)18-10-5-8-16(24(18)29-21)9-6-11-22(27)28/h5,8,10,12-13,15,17,19-21,23,25-26H,6-7,9,11,14H2,1-2H3,(H,27,28)/b13-12+/t15-,17-,19+,20+,21-,23+/m0/s1 > CTPOHARTNNSRSR-NOQAJONNSA-N > C24H30O5 > 398.499 > 398.209324066 > 5 > 59 > 0.03785269062981078 > 44.70842828506596 > 1 > 3 > 0 > 1 > 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-9-yl]butanoic acid > 3.5970807350000005 > 1 > -1 > 3 > -1 > 14.785076344202643 > 4.200712677771753 > -1.4193389705022526 > 86.99 > 112.72219999999999 > 9 > 1 > 4-[(2S,3R,4R,6S)-4-hydroxy-3-[(1E,3S,4S)-3-hydroxy-4-methyloct-1-en-6-yn-1-yl]-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-trien-9-yl]butanoic acid > 0 $$$$