397614 -OEChem-09261912173D 62 66 0 1 0 0 0 0 0999 V2000 -0.6400 -0.2400 -1.3086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7757 -0.1104 2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7285 2.7012 0.2001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8061 0.2454 2.1480 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 4.1992 -0.5042 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2279 -1.4719 -2.0659 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4296 -4.2458 1.4290 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5852 4.5886 1.6633 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0932 0.1060 -0.0847 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9858 0.5160 0.9963 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8521 1.4503 -0.4118 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8856 2.0472 1.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5902 2.3285 0.8299 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2230 -0.0024 0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -1.0702 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 -0.3966 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2828 1.3054 -0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8402 3.7854 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5091 -0.0895 0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 -0.9646 1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9960 -2.2437 -0.4300 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9332 -0.8848 -1.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5329 1.0990 -2.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3352 1.3796 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5180 -0.5885 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 -0.9832 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -2.0318 1.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8143 -3.3108 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 0.9654 -2.7046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6489 1.2462 -0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6316 -3.2048 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9046 1.0391 -1.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1681 0.1143 2.5579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8724 -1.8623 -3.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -5.4156 0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3187 1.9323 -1.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1670 2.3832 2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1981 2.0229 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4390 0.2311 2.8758 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7120 3.6527 0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8201 -0.0771 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -2.3660 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6408 -1.1676 -2.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7172 1.0367 -2.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1839 1.5574 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -0.7026 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 5.5926 1.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2659 4.2186 2.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2616 -1.9451 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7672 -4.1920 -0.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0457 0.8034 -3.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4732 1.3072 0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9275 0.9357 -2.1487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8291 0.7686 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2232 0.4480 3.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4944 -0.9311 2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5166 -1.0100 -3.9798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7835 -2.2276 -3.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -2.6918 -3.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -5.2103 -0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3887 -5.8769 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0781 -6.1408 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 39 1 0 0 0 0 3 12 1 0 0 0 0 3 40 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 18 2 0 0 0 0 6 26 1 0 0 0 0 6 34 1 0 0 0 0 7 31 1 0 0 0 0 7 35 1 0 0 0 0 8 18 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 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 38 1 0 0 0 0 14 16 2 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 19 25 2 0 0 0 0 20 27 1 0 0 0 0 20 41 1 0 0 0 0 21 28 2 0 0 0 0 21 42 1 0 0 0 0 22 26 2 0 0 0 0 22 43 1 0 0 0 0 23 29 1 0 0 0 0 23 44 1 0 0 0 0 24 30 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 27 31 2 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 50 1 0 0 0 0 29 32 2 0 0 0 0 29 51 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M END > DB15496 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RMNPQEWLGQURNX-PXIJUOARSA-N/SDF?record_type=3d > COC1=CC=C(C=C1)[C@@]12OC3=CC(OC)=CC(OC)=C3[C@]1(O)[C@H](O)[C@@H]([C@H]2C1=CC=CC=C1)C(N)=O > InChI=1S/C27H27NO7/c1-32-17-11-9-16(10-12-17)27-22(15-7-5-4-6-8-15)21(25(28)30)24(29)26(27,31)23-19(34-3)13-18(33-2)14-20(23)35-27/h4-14,21-22,24,29,31H,1-3H3,(H2,28,30)/t21-,22-,24-,26+,27+/m1/s1 > RMNPQEWLGQURNX-PXIJUOARSA-N > C27H27NO7 > 477.513 > 477.178752213 > 7 > 62 > 49.238784527880696 > 1 > 3 > 0 > 1 > (2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide > 2.98 > 1.9411794106666673 > -4.43 > 1 > 5 > 0 > 14.053670567136999 > 11.626720938349527 > -2.2493851039657606 > 120.47000000000001 > 126.4681 > 6 > 1 > 1.79e-02 g/l > (2S,3R,4R,5S,6R)-2,3-dihydroxy-10,12-dimethoxy-6-(4-methoxyphenyl)-5-phenyl-7-oxatricyclo[6.4.0.0^{2,6}]dodeca-1(12),8,10-triene-4-carboxamide > 0 $$$$