444262 -OEChem-01272313013D 66 69 0 1 0 0 0 0 0999 V2000 1.9848 2.8995 -0.6976 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7617 -1.0127 -2.4204 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3897 -1.2975 0.6423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4323 0.7487 0.8719 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 -0.0986 0.1727 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0785 1.0095 -0.2467 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9032 -0.4533 0.3035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2374 0.9413 0.5336 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2786 -0.5864 1.0688 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2716 0.2859 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4340 -1.4535 -0.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9192 -1.6254 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9269 2.2789 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2293 0.5870 0.6446 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3306 1.8260 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2383 2.0129 0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9979 -1.9331 0.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5777 1.9644 0.8143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4678 -0.0604 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6024 -0.3825 -0.4126 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7559 0.4352 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0680 -0.5455 2.6043 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4799 -2.0660 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4119 -0.9191 -1.0435 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6979 0.1417 -1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4557 -1.9058 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0582 -0.5304 -1.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6257 -0.2608 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1738 0.8757 -1.3120 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1288 -0.5039 -0.7711 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 1.1156 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0086 0.0502 -1.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2767 -1.5462 -1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -2.3068 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -1.7572 1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3583 -2.5626 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5532 3.0722 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 2.6789 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 0.5659 1.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0705 2.1632 0.1225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5939 2.2743 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3597 -2.7870 1.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8755 -2.0249 1.4217 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2226 2.7503 0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4173 2.2034 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6006 -0.1099 2.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0119 0.8512 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1070 -0.9068 1.9415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9095 -0.1301 0.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9555 0.5902 -1.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4886 1.2252 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0309 -0.5617 3.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5402 0.3500 2.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5016 -1.4139 2.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0077 -3.0194 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6336 -2.1107 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3378 -0.9856 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 1.2235 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3862 -0.0184 -2.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9129 -2.2227 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 -2.3013 0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4162 -2.4244 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 -0.1066 -1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0257 -1.6033 -1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 -1.8780 -2.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7578 -1.1312 1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 17 23 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 M END > DBMET03599 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DXOCDBGWDZAYRQ-AURDAFMXSA-N/SDF?record_type=3d > [H][C@@]1(CC[C@@]2([H])[C@]3([H])C(=O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O > InChI=1S/C24H38O4/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/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,22+,23+,24-/m1/s1 > DXOCDBGWDZAYRQ-AURDAFMXSA-N > C24H38O4 > 390.564 > 390.277009704 > 4 > 66 > -0.9964078525144158 > 45.590431841605444 > 1 > 2 > 0 > 1 > (4R)-4-[(1R,3aS,3bR,5aS,7R,9aS,9bS,11aR)-7-hydroxy-9a,11a-dimethyl-4-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid > 3.52 > 4.098819777333333 > -4.47 > 0 > -1 > 4 > -1 > 18.361716911793224 > 4.556917014493273 > -1.3283852427336236 > 74.6 > 108.34859999999999 > 4 > 1 > 1.32e-02 g/l > 6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 0 $$$$