6167 -OEChem-09222111183D 54 56 0 1 0 0 0 0 0999 V2000 0.7092 1.9623 -1.4223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4256 2.1447 -1.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7162 0.8080 0.8921 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2518 1.7036 0.0945 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5548 -0.2932 -1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4033 -4.5911 -0.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -2.2662 -0.5503 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -2.1190 0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1505 -2.2386 1.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4547 -0.9813 2.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5486 -0.8614 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 -0.1318 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5748 0.5577 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9076 0.4424 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3200 1.3180 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6336 -0.0363 1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7705 -1.0390 -0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5636 1.5994 0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 1.4051 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 0.7310 0.7664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7829 -0.0364 -0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -3.4949 -0.9686 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9799 1.8511 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9633 1.1971 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8158 -3.3625 -2.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 1.2372 -2.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6437 3.5157 -0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4875 -0.1739 0.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9413 1.1523 1.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3723 -3.0014 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -3.0285 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -2.5888 2.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3396 -0.3689 2.9776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -1.2833 3.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6816 -1.4372 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1556 -0.5659 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0990 -2.0546 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9919 2.5019 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 2.7551 1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -2.6592 -1.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3474 -3.0029 -2.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2779 -4.3355 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0865 0.3762 -2.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5524 0.9049 -3.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1339 1.9032 -3.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2248 3.9699 -1.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6910 4.0477 -0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2102 3.6061 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5455 0.0258 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2485 -1.1767 0.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3094 -0.1173 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0221 0.0627 1.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4622 1.4213 2.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9552 1.5637 1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 26 1 0 0 0 0 2 19 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 24 1 0 0 0 0 4 29 1 0 0 0 0 5 21 2 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 17 21 1 0 0 0 0 17 37 1 0 0 0 0 18 23 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > DB01394 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IAKHMKGGTNLKSZ-INIZCTEOSA-N/SDF?record_type=3d > COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O > InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)/t16-/m0/s1 > IAKHMKGGTNLKSZ-INIZCTEOSA-N > C22H25NO6 > 399.443 > 399.168187529 > 6 > 54 > 0.0650528611183224 > 41.8870499472867 > 1 > 1 > 0 > 1 > 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 > 1.59 > 1.4619885703333333 > -4.16 > 0 > 0 > 3 > 0 > 17.562720435758493 > 15.057829206375732 > -1.1577032230916309 > 83.09000000000002 > 111.37559999999999 > 5 > 1 > 2.76e-02 g/l > 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 > 0 $$$$