53987586 -OEChem-08081915553D 62 67 0 1 0 0 0 0 0999 V2000 -0.8499 -1.6459 -0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0408 -2.2838 1.7882 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6060 -0.0770 -0.6091 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3491 1.3520 0.1172 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7867 -0.2494 -3.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 -1.2979 -2.3083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5878 -1.5173 0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4788 0.2243 2.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7694 2.2889 2.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2566 1.1151 -0.7434 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.0685 -0.7731 -0.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2314 -0.6650 0.5694 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1954 -2.0421 -0.3932 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6746 0.8296 0.5914 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6115 -0.4349 -1.8272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9894 0.1895 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9156 -1.2639 1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1080 -2.7718 0.9732 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5195 1.7969 1.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4077 -2.7019 1.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3293 0.9281 -1.8650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1525 1.4178 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -0.3329 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9340 2.4048 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 2.1822 0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3883 0.4109 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 1.6876 0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6026 0.8661 -0.9994 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5497 0.2419 -2.0246 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3706 -0.8841 -1.3973 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0524 -0.3955 -0.1172 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0669 0.3251 0.7980 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7897 1.0754 1.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0716 -1.2634 0.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -2.7588 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4862 0.9270 1.3249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3209 -1.2166 -2.1310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8125 -0.4339 -2.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8228 -1.2672 2.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1715 -0.6679 2.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8619 -3.8220 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4743 1.7780 2.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7410 2.8317 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2539 -3.1303 2.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1778 -3.3039 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5869 1.7354 -1.8949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8829 0.9870 -2.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6458 2.5223 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5176 2.4704 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 3.2513 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0585 3.1556 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0076 -2.8308 2.5914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 2.3284 0.4876 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1332 1.7265 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2335 1.0066 -2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7517 -1.7682 -1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8951 0.2581 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3617 -0.3596 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2910 0.4995 -3.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9398 -0.5246 -2.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1181 -1.1801 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9624 0.6983 3.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 52 1 0 0 0 0 3 26 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 4 32 1 0 0 0 0 5 29 1 0 0 0 0 5 59 1 0 0 0 0 6 30 1 0 0 0 0 6 60 1 0 0 0 0 7 31 1 0 0 0 0 7 61 1 0 0 0 0 8 33 1 0 0 0 0 8 62 1 0 0 0 0 9 33 2 0 0 0 0 10 14 1 0 0 0 0 10 21 1 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 53 1 0 0 0 0 28 29 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 31 1 0 0 0 0 30 56 1 0 0 0 0 31 32 1 0 0 0 0 31 57 1 0 0 0 0 32 33 1 0 0 0 0 32 58 1 0 0 0 0 M END > DBMET02726 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KCPRJVDBLLJBMF-QMGRMYLDSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(OC4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)C(O)=O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2O > InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-12,15-17,19-20,22,25-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,12-,15-,16-,17+,19-,20-,22?,23-/m0/s1 > KCPRJVDBLLJBMF-QMGRMYLDSA-N > C23H29NO9 > 463.483 > 463.184231518 > 10 > 62 > 46.096995344654744 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-14-hydroxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid > -0.70 > -3.275878499747785 > -1.61 > 0 > 6 > 0 > 12.212166177567177 > 2.6757116983619986 > 9.310685293455304 > 149.15 > 111.17159999999998 > 3 > 1 > 1.14e+01 g/l > (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17R)-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl]oxy}oxane-2-carboxylic acid > 0 $$$$