137553863 -OEChem-07311913283D 69 71 0 1 0 0 0 0 0999 V2000 0.2215 2.8617 0.7712 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 0.7405 0.0705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5331 3.1646 -3.3373 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8118 1.9195 -2.1178 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9133 2.7536 -1.7197 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6837 3.4349 0.7968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9465 4.2561 2.0230 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0266 0.7136 1.7563 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5247 -1.1457 -0.2267 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5319 -3.6509 -1.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7537 -0.7194 2.4368 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5015 -1.9822 -2.8961 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 2.4969 -2.0748 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8205 2.6497 -1.4033 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6351 3.1355 -1.2128 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7792 2.1504 0.0410 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5328 2.6823 0.2406 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1934 0.1454 1.1951 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4141 -1.0968 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4979 -1.8982 2.8533 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6159 -0.2006 0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3733 3.5448 1.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3483 -2.4495 1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 -1.5467 4.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3929 -1.4719 1.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8610 -1.1402 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6825 0.4197 1.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1727 -1.4592 -0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1741 -2.0167 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9942 0.1007 1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2393 -0.8387 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3609 -2.7164 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7094 -1.8214 -1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4058 -2.4435 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -3.2207 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4313 -2.3259 -2.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6181 -3.0254 -2.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7675 1.4447 -2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1113 3.7076 -1.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5685 4.2287 -1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7467 2.3991 0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 1.6431 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2097 0.8504 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1088 -1.6622 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0636 -1.7384 2.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8138 -2.6877 3.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 -0.2005 3.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 2.0437 -1.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 4.0982 -3.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5886 3.2597 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8688 -3.3513 2.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7027 -2.7987 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0360 -0.6880 3.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7741 -1.2923 4.9195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 -2.3952 4.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9092 -0.5384 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1044 -1.1850 1.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -1.6218 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4933 1.1522 2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2528 3.9956 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7320 -2.8769 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7853 -1.2791 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6676 1.3313 2.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0067 -3.7658 -0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0692 -2.1741 -3.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5427 -1.8080 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1801 -3.4182 -3.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -0.9986 -3.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6694 -2.6231 -3.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 13 1 0 0 0 0 3 49 1 0 0 0 0 4 14 1 0 0 0 0 4 48 1 0 0 0 0 5 15 1 0 0 0 0 5 50 1 0 0 0 0 6 22 1 0 0 0 0 6 60 1 0 0 0 0 7 22 2 0 0 0 0 8 30 1 0 0 0 0 8 63 1 0 0 0 0 9 31 1 0 0 0 0 9 66 1 0 0 0 0 10 34 2 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 11 47 1 0 0 0 0 12 34 1 0 0 0 0 12 68 1 0 0 0 0 12 69 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 21 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 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 29 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 59 1 0 0 0 0 28 31 2 0 0 0 0 28 34 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 32 35 1 0 0 0 0 32 61 1 0 0 0 0 33 36 2 0 0 0 0 33 62 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 37 1 0 0 0 0 36 65 1 0 0 0 0 37 67 1 0 0 0 0 M END > DBMET02674 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LQOOOSFQSVHCBK-ZOYKYWDOSA-N/SDF?record_type=3d > CC(CCC1=CC=CC=C1)NCC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=CC(C(N)=O)=C(O)C(O)=C1 > InChI=1S/C25H32N2O10/c1-12(7-8-13-5-3-2-4-6-13)27-11-17(14-9-15(23(26)33)18(29)16(28)10-14)36-25-21(32)19(30)20(31)22(37-25)24(34)35/h2-6,9-10,12,17,19-22,25,27-32H,7-8,11H2,1H3,(H2,26,33)(H,34,35)/t12?,17?,19-,20-,21+,22-,25?/m0/s1 > LQOOOSFQSVHCBK-ZOYKYWDOSA-N > C25H32N2O10 > 520.535 > 520.205695238 > 11 > 69 > 52.85324263980946 > 0 > 8 > 0 > 0 > (2S,3S,4S,5R)-6-[1-(3-carbamoyl-4,5-dihydroxyphenyl)-2-[(4-phenylbutan-2-yl)amino]ethoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid > -1.2551392771925407 > 1 > 3 > 0 > 8.126890570382246 > 2.7174782677841964 > 9.69278148042351 > 212.02999999999997 > 128.97679999999997 > 11 > 0 > (1S,5R,13R,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,14-tetraen-14-yl benzoate > 0 $$$$