452548 -OEChem-02212014123D 78 85 0 1 0 0 0 0 0999 V2000 8.8613 2.2699 0.3130 S 0 0 0 0 0 0 0 0 0 0 0 0 0.5988 -0.9082 -1.2393 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 2.7415 -1.8253 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3223 0.3067 -0.2304 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9672 0.0545 -0.3772 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1827 2.4055 -2.7928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -2.7374 -2.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 1.6100 1.3453 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1225 -1.4574 -2.7153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 -5.0074 1.4495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -4.8577 0.5911 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 1.1587 3.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0456 2.6318 -0.6601 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6975 2.6101 2.0872 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9905 0.7874 -0.5878 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9943 0.5711 -1.7069 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3139 -0.5246 -0.2112 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1786 -0.2888 -1.2405 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3347 -1.6316 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6674 -1.5414 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1540 1.9068 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2185 1.9877 -2.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -0.9686 -0.7485 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1136 0.4820 -0.3561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -1.3892 -1.9114 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6345 0.0437 -0.8909 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3271 -1.3030 -1.5395 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6582 0.2956 0.2563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9226 -2.7950 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5567 -2.6195 -0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9997 1.6272 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8296 -3.8221 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1092 -3.7373 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1560 1.2073 -0.9223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 0.4646 1.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2460 1.3076 0.2610 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7984 1.1816 1.8444 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 1.9244 -0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8705 -5.6579 1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8462 1.9116 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6304 1.2001 0.8451 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0975 0.3205 1.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4756 0.5283 2.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0145 1.5581 1.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7707 2.1658 3.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7770 3.9869 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4951 1.1939 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5067 0.0566 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1954 -0.3676 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7245 -0.6248 -2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5818 1.5868 -1.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3481 2.4865 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9801 -1.7227 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6468 -0.7693 -2.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5514 0.8254 -1.6592 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6104 -2.1233 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7707 -0.4881 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0849 -2.8892 1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5734 -2.5745 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 2.4702 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3593 1.7993 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3181 1.2038 -1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 -0.0772 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1945 2.1137 -0.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6011 -2.7818 -2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8789 -2.3072 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2665 -5.8862 2.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -6.5977 0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4804 -0.4374 2.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3842 3.0180 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0426 -0.0485 2.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0302 1.9267 1.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1763 3.1624 3.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 2.0173 4.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7573 2.0838 3.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4648 4.5638 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0036 4.0322 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6959 4.4255 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 1 44 1 0 0 0 0 2 17 1 0 0 0 0 2 23 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 5 26 1 0 0 0 0 5 36 1 0 0 0 0 6 22 2 0 0 0 0 7 25 1 0 0 0 0 7 65 1 0 0 0 0 8 31 1 0 0 0 0 8 36 1 0 0 0 0 9 27 1 0 0 0 0 9 66 1 0 0 0 0 10 32 1 0 0 0 0 10 39 1 0 0 0 0 11 33 1 0 0 0 0 11 39 1 0 0 0 0 12 37 1 0 0 0 0 12 45 1 0 0 0 0 13 38 1 0 0 0 0 13 46 1 0 0 0 0 14 40 1 0 0 0 0 14 70 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 47 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 34 2 0 0 0 0 24 35 1 0 0 0 0 25 27 1 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 32 1 0 0 0 0 29 58 1 0 0 0 0 30 33 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 34 38 1 0 0 0 0 34 62 1 0 0 0 0 35 37 2 0 0 0 0 35 63 1 0 0 0 0 36 41 1 0 0 0 0 36 64 1 0 0 0 0 37 40 1 0 0 0 0 38 40 2 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 41 42 2 0 0 0 0 42 43 1 0 0 0 0 42 69 1 0 0 0 0 43 44 2 0 0 0 0 43 71 1 0 0 0 0 44 72 1 0 0 0 0 45 73 1 0 0 0 0 45 74 1 0 0 0 0 45 75 1 0 0 0 0 46 76 1 0 0 0 0 46 77 1 0 0 0 0 46 78 1 0 0 0 0 M END > DB00444 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NRUKOCRGYNPUPR-QBPJDGROSA-N/SDF?record_type=3d > [H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3OCOC3=C1)[C@H]2O[C@]1([H])O[C@]2([H])CO[C@H](O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1 > InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24-,26+,27+,28+,29+,31+,32-/m0/s1 > NRUKOCRGYNPUPR-QBPJDGROSA-N > C32H32O13S > 656.654 > 656.1563618 > 12 > 78 > -0.004661592367721025 > 64.82932697959106 > 0 > 3 > 0 > 0 > (10R,11R,15R,16S)-16-{[(2R,4aR,6R,7R,8R,8aS)-7,8-dihydroxy-2-(thiophen-2-yl)-hexahydro-2H-pyrano[3,2-d][1,3]dioxin-6-yl]oxy}-10-(4-hydroxy-3,5-dimethoxyphenyl)-4,6,13-trioxatetracyclo[7.7.0.0^{3,7}.0^{11,15}]hexadeca-1,3(7),8-trien-12-one > 2.78 > 2.784029192333334 > -4.04 > 1 > 0 > 8 > 0 > 12.275460152375853 > 9.329948671524686 > -3.685728856351058 > 160.82999999999998 > 155.60950000000003 > 6 > 0 > 5.98e-02 g/l > (5Z,7E)-deca-5,7,9-trien-2-one > 0 $$$$