447977 -OEChem-12201914093D 74 76 0 1 0 0 0 0 0999 V2000 -0.7565 -1.8592 -0.1464 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0869 -1.5298 0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2290 -4.5589 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 -5.6483 -0.8844 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5994 -3.3175 -1.9477 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7099 -1.4347 2.3704 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9363 4.2440 -0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5640 3.2144 0.9185 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.1960 1.1155 1.0384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9020 1.6470 -0.8341 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3591 0.3013 -0.1199 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3318 2.7178 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1983 -0.2854 0.6213 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3131 1.9870 0.8515 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.8270 -4.2338 0.4298 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1742 -4.3599 -0.2870 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6247 -2.7983 0.9322 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2982 -3.2887 -1.3706 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9934 0.1819 -0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2109 2.2398 -1.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0501 -0.2924 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 1.7665 -0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0341 -1.8981 -0.7878 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8952 2.0982 -1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3648 -0.1490 0.8405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7540 -2.5874 1.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 3.5078 -1.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7668 0.0084 0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8075 3.5948 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8712 -0.4615 1.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3841 -0.1968 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3857 0.7538 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6884 2.1131 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6470 3.1038 -0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6852 0.2118 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9878 1.5711 0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9894 2.5218 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7682 -4.9535 1.2533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -4.2631 0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3881 -2.5621 1.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5859 -3.5051 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2332 -0.2015 -1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 -0.2480 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1674 3.3324 -1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5344 1.9834 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1126 -1.3857 0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 -0.0415 1.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0192 2.1514 0.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2203 2.2182 -0.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0069 -1.2125 -1.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0239 1.4307 -1.7789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2758 2.0759 -2.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2793 0.3773 1.7997 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2252 -1.2167 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -2.4356 0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0337 -3.4342 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 4.2358 -1.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 3.8083 -2.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9639 1.0566 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8313 -0.5595 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3269 -3.8269 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1901 -6.3081 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5333 3.3287 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4869 4.6249 0.1548 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6356 -2.6221 -2.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7243 -1.5193 1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8172 0.1032 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1404 1.8031 0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 -1.3138 2.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3751 0.4501 -0.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4417 -0.5529 0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8976 -0.6644 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2721 -0.8264 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2086 3.5852 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 23 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 15 1 0 0 0 0 3 61 1 0 0 0 0 4 16 1 0 0 0 0 4 62 1 0 0 0 0 5 18 1 0 0 0 0 5 65 1 0 0 0 0 6 26 1 0 0 0 0 6 69 1 0 0 0 0 7 34 2 0 0 0 0 8 14 1 0 0 0 0 9 14 2 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 24 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 25 1 0 0 0 0 12 29 1 0 0 0 0 12 34 1 0 0 0 0 12 68 1 0 0 0 0 13 30 1 0 0 0 0 13 72 1 0 0 0 0 13 73 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 17 26 1 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 22 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 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 28 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 30 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 32 2 0 0 0 0 31 35 1 0 0 0 0 32 33 1 0 0 0 0 32 70 1 0 0 0 0 33 34 1 0 0 0 0 33 37 2 0 0 0 0 35 36 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 37 74 1 0 0 0 0 M CHG 2 8 -1 14 1 M END > DB03235 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UEIGEWJJVQHIAX-MKQKURRLSA-N/SDF?record_type=3d > [H]N([H])CCCN1CCN(CCCN([H])C(=O)C2=CC(=CC(O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)=C2)[N+]([O-])=O)CC1 > InChI=1S/C23H37N5O9/c24-3-1-5-26-7-9-27(10-8-26)6-2-4-25-22(33)15-11-16(28(34)35)13-17(12-15)36-23-21(32)20(31)19(30)18(14-29)37-23/h11-13,18-21,23,29-32H,1-10,14,24H2,(H,25,33)/t18-,19+,20+,21-,23+/m1/s1 > UEIGEWJJVQHIAX-MKQKURRLSA-N > C23H37N5O9 > 527.568 > 527.259127807 > 12 > 74 > 2.3103594724215606 > 55.58931376629645 > 0 > 6 > 0 > 0 > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > -0.30 > -2.395387279 > -2.14 > 1 > 3 > 3 > 2 > 12.95316908863819 > 12.163508478605266 > 9.875476241833946 > 204.12000000000003 > 132.22869999999995 > 12 > 0 > 3.81e+00 g/l > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-[2-(thiophen-2-yl)acetamido]-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 $$$$