53777337 -OEChem-08081916233D 62 67 0 1 0 0 0 0 0999 V2000 -0.2313 0.9705 -1.6233 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8377 -1.0834 -0.2200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 3.1082 -0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 -1.1134 -1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6590 -2.6523 1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -0.8977 2.9738 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 1.4591 1.3064 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8030 1.9152 -1.2763 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8570 -0.0109 -2.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0895 -0.3089 -0.2774 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2857 -0.1671 -1.0373 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9219 -1.4152 -0.4229 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9379 -0.3113 -1.7695 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0304 -0.9266 0.5585 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3661 0.5466 -1.8842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 0.7664 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8993 -2.3762 0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 -1.4729 -1.2860 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4668 -0.0079 1.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8166 -2.7105 -0.8466 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6439 0.8397 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 0.9258 1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 1.4483 -0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 -0.0053 0.4599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7880 1.8958 2.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1180 2.4209 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 2.6494 1.6316 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0768 -1.7878 -0.2795 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6373 -1.9933 1.1278 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0316 -0.6592 1.7603 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3795 0.1797 -0.5952 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9490 0.1250 0.8193 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4146 0.6493 -1.5658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4088 -1.9881 -1.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1297 -0.4617 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4708 -1.8134 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6274 -0.0933 -2.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9927 1.4882 -2.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4039 -3.2995 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4348 -1.9563 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 -1.7369 -2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0483 -0.6644 2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2672 0.5624 2.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1544 -3.4663 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2889 -3.1682 -1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4831 1.7174 -0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4319 1.1189 -1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6522 -0.8778 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1192 0.2469 -0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1927 0.8348 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1716 2.0694 3.0921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2551 3.3980 2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9301 -2.7837 -0.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 -2.6470 1.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1453 -0.0758 2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 3.7309 0.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5148 0.8455 -0.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9517 -0.3202 0.8178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0265 -2.7429 2.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5229 -1.4442 2.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2048 1.8690 1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4842 2.2417 -1.9020 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 28 1 0 0 0 0 3 26 1 0 0 0 0 3 56 1 0 0 0 0 4 28 1 0 0 0 0 4 31 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 32 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 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M END > DBMET02727 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DSUSABDLTYJUKQ-FJUCOFCUSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(C)[C@]([H])(C4)[C@]1([H])CC[C@@H]2OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O > InChI=1S/C23H29NO9/c1-24-7-6-23-10-3-5-13(31-22-17(28)15(26)16(27)19(33-22)21(29)30)20(23)32-18-12(25)4-2-9(14(18)23)8-11(10)24/h2,4,10-11,13,15-17,19-20,22,25-28H,3,5-8H2,1H3,(H,29,30)/t10-,11+,13-,15-,16-,17+,19-,20-,22?,23-/m0/s1 > DSUSABDLTYJUKQ-FJUCOFCUSA-N > C23H29NO9 > 463.483 > 463.184231518 > 10 > 62 > 45.66740344330533 > 1 > 5 > 0 > 0 > (2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-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-14-yl]oxy}oxane-2-carboxylic acid > -0.34 > -2.7787745159798924 > -1.59 > 0 > 6 > 0 > 10.284400557930637 > 2.9057617187266653 > 9.235320611414178 > 149.15 > 111.44049999999999 > 3 > 1 > 1.19e+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 $$$$