20056604 -OEChem-04091911583D 54 54 0 1 0 0 0 0 0999 V2000 -0.5369 2.3859 -1.1336 I 0 0 0 0 0 0 0 0 0 0 0 0 1.2414 -3.4510 -0.8505 I 0 0 0 0 0 0 0 0 0 0 0 0 5.2883 1.0236 0.0859 I 0 0 0 0 0 0 0 0 0 0 0 0 -3.2873 -1.7660 2.1056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5461 0.6014 2.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4417 2.6497 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2750 1.7300 -1.3033 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7943 -3.7244 -0.6451 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0094 -1.0150 -2.3872 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 4.6352 0.8827 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9251 -2.3313 2.0816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -1.0777 -0.1200 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5974 2.7122 -0.4607 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0078 -1.9171 -0.2361 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7521 -1.1030 0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7800 0.4119 1.2093 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8565 -1.5282 -0.2500 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3695 1.2894 0.0924 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7838 0.8561 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8067 -3.0376 -0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6726 -0.8557 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 -0.4184 -0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9935 0.9347 -0.8321 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2959 1.3453 -0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6969 -1.3738 -0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9993 -0.9632 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2987 0.3963 -0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 3.3983 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5143 3.4532 0.7639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3949 -2.5180 0.9639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9500 2.7527 1.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5241 -3.4954 0.7544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7681 -1.4836 0.7685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7737 0.7666 1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -1.1332 -1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7263 1.2644 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1066 -0.9745 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8049 -0.1606 -0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4669 0.9282 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8436 -3.5288 -0.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8740 -1.5031 2.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5619 1.5559 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 3.1686 -0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1745 1.4336 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5800 -2.1022 -1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4294 4.2120 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1945 2.7008 -2.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0937 3.8333 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4871 1.8226 2.1773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8873 2.5456 1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 3.3977 2.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2599 -4.2126 -0.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7173 -4.0419 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4284 -2.9537 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 25 1 0 0 0 0 3 27 1 0 0 0 0 4 15 1 0 0 0 0 4 41 1 0 0 0 0 5 16 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 43 1 0 0 0 0 7 19 1 0 0 0 0 7 44 1 0 0 0 0 8 20 2 0 0 0 0 9 21 2 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 17 1 0 0 0 0 12 21 1 0 0 0 0 12 37 1 0 0 0 0 13 24 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 26 1 0 0 0 0 14 30 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > DB01578 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DTZMSDADRKLCQE-RFMXWLSYSA-N/SDF?record_type=3d > CN(C(C)=O)C1=C(I)C(C(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)=C(I)C(NC(C)=O)=C1I > InChI=1S/C18H22I3N3O8/c1-6(27)22-14-11(19)10(12(20)15(13(14)21)24(3)7(2)28)18(32)23-8(4-25)16(30)17(31)9(29)5-26/h4,8-9,16-17,26,29-31H,5H2,1-3H3,(H,22,27)(H,23,32)/t8-,9+,16+,17+/m0/s1 > DTZMSDADRKLCQE-RFMXWLSYSA-N > C18H22I3N3O8 > 789.1 > 788.8541 > 8 > 54 > 55.67523299572563 > 0 > 6 > 0 > 0 > 3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]benzamide > -1.30 > -0.8759010799999997 > -3.37 > 0 > 1 > 0 > 12.406838444189756 > 11.750857035283136 > -2.0194321640013233 > 176.5 > 142.04680000000002 > 9 > 0 > 3.35e-01 g/l > 4-hydroxytestosterone > 0 $$$$