Mrv2304 09122316372D 57 64 0 0 1 0 999 V2000 -3.7676 -0.1570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3661 0.5637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5411 0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 1.2969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3147 1.3095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 0.6013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 0.6139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3569 -0.0942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -0.0817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5834 0.6390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4083 0.6515 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9509 1.2729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 0.9489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6359 0.1272 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8316 -0.0566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4300 -0.7772 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6051 -0.7898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2035 -1.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3786 -1.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0447 -0.8149 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8696 -0.8274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2929 -0.1193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1178 -0.1319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 -0.8525 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3443 -0.8651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6559 0.1285 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1877 -0.5022 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8391 -1.0085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5219 -0.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2926 0.2469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.7990 0.8983 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 11.4881 1.6624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6162 0.7854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1226 1.4367 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9398 1.3239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.4462 1.9752 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 14.2507 0.5597 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4680 0.2737 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 10.8279 1.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9362 0.9044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1241 0.7592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8438 -0.0167 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5635 -0.7926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3756 -0.6474 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9074 -1.2781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0953 -1.4233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6271 -2.0540 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2832 -1.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7514 -0.9378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2196 -0.3071 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9393 -1.0831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4075 -0.4523 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5953 -0.5976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6878 0.3236 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4999 0.4688 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0317 -0.1619 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3120 0.6140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 11 15 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 9 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 8 20 2 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 6 22 1 0 0 0 0 22 23 1 0 0 0 0 3 23 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 27 26 1 6 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 30 29 1 0 0 0 0 30 31 1 1 0 0 0 31 32 1 6 0 0 0 31 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 38 30 1 0 0 0 0 27 38 1 0 0 0 0 38 39 1 1 0 0 0 38 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 0 0 0 0 42 43 1 6 0 0 0 44 42 1 0 0 0 0 44 27 1 0 0 0 0 44 45 1 1 0 0 0 44 46 1 0 0 0 0 46 47 1 1 0 0 0 46 48 1 0 0 0 0 49 48 1 0 0 0 0 49 50 1 1 0 0 0 49 51 1 0 0 0 0 52 51 1 0 0 0 0 52 53 1 6 0 0 0 52 54 1 0 0 0 0 54 55 1 0 0 0 0 56 55 1 0 0 0 0 42 56 1 0 0 0 0 56 49 1 0 0 0 0 56 57 1 1 0 0 0 M CHG 2 20 1 36 -1 M END > DB18111 > drugbank > COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3.[H][C@@]12CC[C@H]([C@H](C)CCC([O-])=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])[C@@H](O)C[C@]2([H])C[C@H](O)CC[C@]12C > InChI=1S/C24H40O4.C20H18NO4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26;1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28);3-4,7-10H,5-6,11H2,1-2H3/q;+1/p-1/t14-,15-,16-,17-,18+,19-,20+,22-,23-,24-;/m1./s1 > FHZVFXJRSFLYDY-FUXQPCDDSA-M > C44H57NO8 > 727.939 > 727.408417799 > 4 > 110 > 0.23424454153333985 > 46.07255738563266 > 1 > 2 > 0 > 0 > 16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate > 3.7133055236666674 > 1 > 0 > 9 > 0 > 18.296339908541825 > 4.595945733487658 > -0.5356636301705279 > 80.59 > 120.11089999999997 > 6 > 0 > 16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium ursodeoxycholate > 0 > DB18111 > investigational > Berberine ursodeoxycholate > 9,10-dimethoxy-5,6-dihydro-2H,8H-[1,3]dioxolo[4,5-g]isoquinolino[3,2-a]isoquinolin-8-ylium 3α,7β-dihydroxy-5β-cholan-24-oate; Cholan-24-oic acid, 3,7-dihydroxy-, ion(1-), (3α,5β,7β)-, 5,6-dihydro-9,10-dimethoxybenzo[g]-1,3-benzodioxolo[5,6-a]quinolizinium (1:1) $$$$