129318440 -OEChem-12131915113D 66 69 0 1 0 0 0 0 0999 V2000 -1.9454 -0.9600 -1.7048 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4123 0.8296 -0.3994 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2002 -2.5481 1.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8630 -2.3746 0.5420 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4233 -4.4795 -1.1829 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6819 2.0235 -1.8238 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5517 1.6000 1.4530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5441 -1.2991 0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1407 0.1940 0.2574 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2592 0.4601 0.8313 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3133 -0.3268 -0.0250 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9832 -1.1758 -0.2978 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4713 -2.0635 -0.5956 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 0.9085 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9385 -1.8360 -0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5566 0.0637 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7970 -0.0209 0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5608 1.9697 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5987 -1.9020 1.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9873 2.2742 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9683 1.5023 0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8291 -2.4012 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1475 -0.5484 1.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7790 -0.6814 -0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8927 2.1517 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3373 -3.6582 -0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7007 -0.0405 -1.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 1.4258 -1.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3785 1.5610 0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1986 2.3132 -0.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3125 3.1308 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1096 3.9079 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1062 0.5294 -0.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3014 0.1170 1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2209 0.0769 -1.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 -1.7491 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2669 -3.1378 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 0.9101 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4091 1.9492 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5711 -2.2874 -0.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0912 -0.2482 1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 2.4887 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3948 2.3843 -0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4126 -1.4887 2.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3147 -1.7296 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7502 -2.9860 1.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1207 2.0169 2.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1580 3.3551 1.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 -0.3111 2.5772 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0880 -0.1122 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2920 -1.6341 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7498 -1.7656 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8289 -0.6657 -1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0004 -3.4859 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9786 3.2330 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7007 -4.2151 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7849 -3.4199 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3788 -0.5782 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 2.9772 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6316 1.5846 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 -5.2969 -1.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9868 2.4684 0.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8869 3.8319 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5767 3.2321 -1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9021 4.4849 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4676 4.6062 -1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 53 1 0 0 0 0 2 16 1 0 0 0 0 2 29 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 26 1 0 0 0 0 5 61 1 0 0 0 0 6 28 2 0 0 0 0 7 29 2 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 12 16 1 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 23 1 0 0 0 0 17 24 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 28 1 0 0 0 0 27 58 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > DBMET02913 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MNVQDRXNQLFAHB-OTUUEPHNSA-N/SDF?record_type=3d > [H][C@@]12C[C@@H](OC(=O)CCC)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C > InChI=1S/C25H34O7/c1-4-5-21(30)32-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31)19(29)13-26/h8-10,16-18,20,22,26,28,31H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,22+,23-,24-,25+/m0/s1 > MNVQDRXNQLFAHB-OTUUEPHNSA-N > C25H34O7 > 446.54 > 446.230453435 > 6 > 66 > 48.10525863008298 > 1 > 3 > 0 > 1 > (1S,2R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-2-yl butanoate > 1.98 > 1.7843162396666676 > -3.53 > 1 > 4 > 0 > 13.841430242847993 > 11.72960942632821 > -2.8514084893228624 > 121.13 > 118.23419999999997 > 6 > 1 > 1.31e-01 g/l > (1S,2S,4R,8S,9S,11S,12S,13R)-6,11-dihydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-14,17-dien-16-one > 0 $$$$