137553867 -OEChem-07311913453D 64 67 0 1 0 0 0 0 0999 V2000 4.2923 0.5809 -0.8843 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7838 -0.5346 0.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8640 -1.1202 1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -2.6334 0.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 1.7256 1.9785 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6484 3.6446 0.1600 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 -2.4575 1.3525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1703 2.7533 -1.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3996 -2.3863 1.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2063 -0.3569 -1.7146 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6661 -3.7637 -0.3904 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6456 -0.5288 1.4122 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0389 -1.3904 0.3055 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9692 0.8694 0.8804 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8628 -0.6771 -0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7868 1.4633 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4213 -1.1356 -1.5994 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0269 -0.5706 -1.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6512 -0.3299 -1.1162 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 0.4149 -1.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5210 -0.5503 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -1.5510 -0.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 0.7270 -2.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1694 0.4240 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2095 2.6626 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 -1.8105 -2.9434 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -1.5217 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5179 0.2641 0.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8116 1.2268 -2.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7594 0.9178 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6336 -2.5724 0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 2.2756 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6778 0.1645 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1386 2.8803 1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8267 0.7690 2.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0570 2.1269 1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 -0.4836 2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8131 -1.6099 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8608 0.8296 0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5340 -1.2926 -1.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9652 1.7681 0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3199 -1.9415 -0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8784 0.4793 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5277 -0.9920 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9053 1.0638 -3.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8668 1.1974 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5838 -2.4901 -2.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9763 -1.0812 -3.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8742 -2.3995 -3.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2115 -0.5264 0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 0.9937 0.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4140 2.0845 -2.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4634 -1.2013 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -3.1482 0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5007 1.7699 2.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9324 4.4411 -0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 -3.0740 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 2.8722 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5106 -0.8947 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0565 -3.9306 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3110 -4.5061 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3183 3.9375 0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5421 0.1824 2.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9516 2.5976 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 15 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 53 1 0 0 0 0 4 13 1 0 0 0 0 4 54 1 0 0 0 0 5 14 1 0 0 0 0 5 55 1 0 0 0 0 6 25 1 0 0 0 0 6 56 1 0 0 0 0 7 27 1 0 0 0 0 7 57 1 0 0 0 0 8 25 2 0 0 0 0 9 31 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 31 1 0 0 0 0 11 60 1 0 0 0 0 11 61 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 37 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 40 1 0 0 0 0 16 25 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 28 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 24 2 0 0 0 0 20 29 1 0 0 0 0 21 24 1 0 0 0 0 21 27 2 0 0 0 0 22 27 1 0 0 0 0 22 31 1 0 0 0 0 23 29 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 28 30 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 35 2 0 0 0 0 33 59 1 0 0 0 0 34 36 2 0 0 0 0 34 62 1 0 0 0 0 35 36 1 0 0 0 0 35 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > DBMET02677 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/NFCZCRKJEDJTHD-PTPXEQIWSA-N/SDF?record_type=3d > CC(CCC1=CC=CC=C1)N1C=CC2=C1C(C(N)=O)=C(O)C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)=C2 > InChI=1S/C25H28N2O9/c1-12(7-8-13-5-3-2-4-6-13)27-10-9-14-11-15(18(28)16(17(14)27)23(26)32)35-25-21(31)19(29)20(30)22(36-25)24(33)34/h2-6,9-12,19-22,25,28-31H,7-8H2,1H3,(H2,26,32)(H,33,34)/t12?,19-,20-,21+,22-,25?/m0/s1 > NFCZCRKJEDJTHD-PTPXEQIWSA-N > C25H28N2O9 > 500.504 > 500.17948049 > 9 > 64 > 49.64296602706313 > 0 > 6 > 0 > 0 > (2S,3S,4S,5R)-6-{[7-carbamoyl-6-hydroxy-1-(4-phenylbutan-2-yl)-1H-indol-5-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid > 2.115677982333333 > 1 > 4 > -1 > 8.116201356983465 > 2.9955295727149163 > -1.5706833714858175 > 184.7 > 125.48060000000001 > 8 > 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 $$$$