5287955 -OEChem-10051721053D 55 57 0 1 0 0 0 0 0999 V2000 3.6052 -2.9984 -0.9448 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 2.0428 -1.4764 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 2.4466 -1.1754 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4974 1.3149 0.9561 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4923 1.4008 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6103 -0.6220 -1.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6285 -4.4613 -0.2784 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -2.1569 -0.3992 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6977 -2.0395 0.5893 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1424 -2.0442 2.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3528 -0.7143 2.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 -0.8651 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0903 0.1448 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 0.7294 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0716 0.4940 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 1.4990 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 0.3524 1.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8009 -1.1622 -0.3303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8177 1.6062 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4714 1.6984 -0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 1.1279 0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8785 -0.2616 -0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9307 -3.3654 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2495 1.7496 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1679 0.9922 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0186 -3.2185 -1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4057 1.2507 -2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 3.8445 -0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3543 0.3625 0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1593 0.8529 1.0738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2723 -2.9734 0.5096 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9231 -2.4217 2.7058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 -2.7716 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4943 -0.1436 3.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 -0.9250 3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6950 -1.3205 -0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -0.0962 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0468 -2.2097 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3208 2.5599 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5906 2.6566 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0468 -4.1199 -2.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8255 -2.3624 -2.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 1.8422 -3.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4120 0.9794 -2.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1888 0.3472 -2.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7951 4.0240 0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2635 4.3050 -0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 4.3020 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1320 0.2799 -0.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2527 -0.6132 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3868 0.7031 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6103 -4.1787 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1553 -0.2425 1.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7207 1.2041 2.0146 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2016 1.1850 1.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 52 1 0 0 0 0 2 16 1 0 0 0 0 2 27 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 29 1 0 0 0 0 5 25 1 0 0 0 0 5 30 1 0 0 0 0 6 22 2 0 0 0 0 7 23 2 0 0 0 0 8 9 1 0 0 0 0 8 23 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 24 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 M END > DB07574 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TYDIWMTWTXFWSY-HNNXBMFYSA-N/SDF?record_type=3d > [H][C@@]1(CCC2=C(C(OC)=C(OC)C(OC)=C2)C2=CC=C(OC)C(=O)C=C12)NC(=O)CS > InChI=1S/C22H25NO6S/c1-26-17-8-6-13-14(10-16(17)24)15(23-19(25)11-30)7-5-12-9-18(27-2)21(28-3)22(29-4)20(12)13/h6,8-10,15,30H,5,7,11H2,1-4H3,(H,23,25)/t15-/m0/s1 > TYDIWMTWTXFWSY-HNNXBMFYSA-N > C22H25NO6S > 431.502 > 431.140258227 > 6 > 55 > -0.003532875157059863 > 44.95346669178614 > 1 > 2 > 0 > 1 > 2-sulfanyl-N-[(10S)-3,4,5,14-tetramethoxy-13-oxotricyclo[9.5.0.0^{2,7}]hexadeca-1(16),2(7),3,5,11,14-hexaen-10-yl]acetamide > 2.96 > 1.6885539916666672 > -4.84 > 1 > 0 > 3 > 0 > 15.227260012143768 > 9.450335396742766 > -2.7895651167061404 > 83.09000000000002 > 119.20479999999998 > 6 > 1 > 6.29e-03 g/l > tetrahydrofolic acid > 0 $$$$