194226 -OEChem-03152115083D 64 68 0 1 0 0 0 0 0999 V2000 -3.5131 0.7446 0.4044 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -2.6185 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5054 -1.3021 1.2514 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 -1.1373 -2.2435 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2869 1.9731 -1.3923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4536 2.3036 0.7106 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -0.1943 1.3407 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.5512 -0.3045 0.3331 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6916 1.1324 1.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4874 -1.3855 1.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2335 -1.6695 0.5206 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1379 1.1749 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3421 -1.3479 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1071 -0.2178 2.7288 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7155 -1.6451 0.1113 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0382 -0.0245 -0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9990 -0.6343 -1.0046 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3736 0.7421 -0.7345 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3620 0.0788 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4155 1.7522 -0.3789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1630 -1.1625 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9722 1.4275 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2526 -1.3936 0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0198 1.7643 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8512 -2.1133 -1.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5202 2.3791 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6458 -0.4810 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5471 0.8567 1.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9770 -2.5924 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5606 3.0614 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5906 -3.2890 -1.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0794 3.6550 -1.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6512 -3.5303 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0973 3.9975 -0.4858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0771 -0.2551 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0332 1.2231 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4222 1.9485 1.2276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0030 -2.3340 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1910 -1.2748 2.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2088 -2.0712 1.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 2.1463 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 1.2134 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -1.5249 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -2.2154 0.0583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 -1.2326 3.0284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 0.1402 3.4511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9695 0.4540 2.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0257 -2.6437 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0833 -0.5514 -1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8126 1.1326 -1.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6575 -2.3957 -1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3813 -2.0005 1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5364 -0.9806 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0450 -1.9396 -2.1633 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7559 2.1295 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9679 2.6371 -1.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0974 -0.9674 2.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9264 1.3522 2.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8123 -2.8075 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3585 3.3568 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3404 -4.0121 -2.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7254 4.3768 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2277 -4.4464 -0.7965 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5338 4.9914 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 18 1 0 0 0 0 2 11 1 0 0 0 0 2 51 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 17 1 0 0 0 0 4 53 1 0 0 0 0 5 20 1 0 0 0 0 5 56 1 0 0 0 0 6 20 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 15 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 16 19 2 0 0 0 0 17 18 1 0 0 0 0 17 49 1 0 0 0 0 18 20 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 21 23 1 0 0 0 0 21 25 2 0 0 0 0 22 24 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 23 29 2 0 0 0 0 24 28 1 0 0 0 0 24 30 2 0 0 0 0 25 31 1 0 0 0 0 25 54 1 0 0 0 0 26 32 1 0 0 0 0 26 55 1 0 0 0 0 27 28 2 0 0 0 0 27 57 1 0 0 0 0 28 58 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 30 34 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 31 61 1 0 0 0 0 32 34 2 0 0 0 0 32 62 1 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 M CHG 1 7 1 M END > DBMET03307 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CQLKKFODLDAYGC-HEXNFIEUSA-O/SDF?record_type=3d > C[N+]1(CCC(CC1)=C1C2=CC=CC=C2C=CC2=C1C=CC=C2)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C27H29NO6/c1-28(26-24(31)22(29)23(30)25(34-26)27(32)33)14-12-18(13-15-28)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21/h2-11,22-26,29-31H,12-15H2,1H3/p+1/t22-,23-,24+,25-,26+/m0/s1 > CQLKKFODLDAYGC-HEXNFIEUSA-O > C27H30NO6 > 464.537 > 464.20676411 > 6 > 64 > 0.0001955737893489795 > 49.90566690889864 > 1 > 4 > 1 > 0 > 1-[(2R,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-1-methyl-4-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaen-2-ylidene}piperidin-1-ium > -1.8731825808050782 > 0 > 0 > 5 > 0 > 11.406414146710032 > 3.372292491055526 > -3.7393543391375563 > 107.22000000000001 > 148.61730000000006 > 2 > 1 > 1-(3,4-diethoxybenzoyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline > 0 $$$$