71311610 -OEChem-05032115203D 65 70 0 1 0 0 0 0 0999 V2000 0.1117 1.5331 -1.2437 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6282 0.8564 -1.3779 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1087 4.0480 -1.3042 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1545 1.4838 0.5992 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0092 -0.5725 -0.0965 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7735 2.3396 1.2254 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8121 0.9523 -0.3848 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4064 -1.9211 -0.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4580 -3.6783 -0.8583 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5734 -2.6118 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1624 -1.4475 0.0722 N 0 0 2 0 0 0 0 0 0 0 0 0 2.2966 0.6171 -0.7582 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7149 0.9505 -0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0874 -0.1449 0.7841 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5328 1.6833 -1.5601 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2982 -0.7633 -1.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3665 0.5686 0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8205 2.3953 0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 -0.1354 2.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -1.8635 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6819 0.1675 1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3519 3.3903 -0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9166 3.1231 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1219 1.0421 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7341 -2.5218 0.8765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6427 0.1692 2.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 1.0380 0.9390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6523 0.5845 2.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4721 -3.5123 0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 0.5664 0.7289 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5187 1.2850 0.2981 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1685 -4.8137 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7112 0.3284 0.2780 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3784 -0.9621 -0.4710 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0506 -1.5365 0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5900 -2.6378 -0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1018 0.0741 1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 1.5607 -2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 -0.6978 -2.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2830 -1.0695 -1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8637 2.6248 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 2.5417 1.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4677 0.6467 2.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1786 -1.0802 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1752 -2.1815 0.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0872 -2.7351 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4206 4.4070 -0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9710 3.3462 -1.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5285 0.9739 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9736 -3.0100 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4793 -2.1161 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8260 -0.1284 3.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 0.5880 2.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3097 -3.1452 -0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 0.2547 1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3841 1.7527 -0.6845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7452 -5.4814 -0.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3456 -5.2330 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0532 0.1114 1.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 -0.7764 -1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0925 -1.9270 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8930 1.9447 2.1060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5324 1.1780 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4301 -2.1019 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1737 -4.4121 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 24 1 0 0 0 0 2 13 1 0 0 0 0 2 49 1 0 0 0 0 3 23 2 0 0 0 0 4 27 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 5 35 1 0 0 0 0 6 31 1 0 0 0 0 6 62 1 0 0 0 0 7 33 1 0 0 0 0 7 63 1 0 0 0 0 8 34 1 0 0 0 0 8 64 1 0 0 0 0 9 36 1 0 0 0 0 9 65 1 0 0 0 0 10 36 2 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 23 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 24 27 2 0 0 0 0 25 29 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 34 1 0 0 0 0 33 59 1 0 0 0 0 34 35 1 0 0 0 0 34 60 1 0 0 0 0 35 36 1 0 0 0 0 35 61 1 0 0 0 0 M END > DBMET03369 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DSRNCSJRHACUJL-JXOQMJNJSA-N/SDF?record_type=3d > [H][C@@]12OC3=C(O[C@]4([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1(O)CCC2=O > InChI=1S/C25H29NO10/c1-2-8-26-9-7-24-15-11-3-4-13(34-23-18(30)16(28)17(29)20(36-23)22(31)32)19(15)35-21(24)12(27)5-6-25(24,33)14(26)10-11/h2-4,14,16-18,20-21,23,28-30,33H,1,5-10H2,(H,31,32)/t14-,16+,17+,18-,20+,21+,23-,24+,25-/m1/s1 > DSRNCSJRHACUJL-JXOQMJNJSA-N > C25H29NO10 > 503.504 > 503.179146138 > 11 > 65 > 0.9997431331842275 > 49.20826766136185 > 0 > 5 > 0 > 0 > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-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 > -0.33 > -3.0596745655759463 > -1.92 > 0 > 0 > 6 > 0 > 12.197751404834486 > 2.6801656337344246 > 8.373710391902778 > 166.22 > 120.73399999999997 > 5 > 0 > 6.06e+00 g/l > (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{[(1S,5R,13R,17S)-17-hydroxy-14-oxo-4-(prop-2-en-1-yl)-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 $$$$