447976 -OEChem-12051918303D 74 76 0 1 0 0 0 0 0999 V2000 -2.4743 -0.1987 -1.4837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8188 2.0104 -1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1744 -0.6804 -2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2836 0.6159 -0.0860 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0823 2.3751 0.5664 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -3.0303 -1.6964 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6543 0.7020 -3.1738 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7919 3.5948 2.2794 O 0 5 0 0 0 0 0 0 0 0 0 0 0.6877 4.1040 2.6431 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 -1.7934 0.1241 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 -2.0571 1.8695 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 0.4522 -1.2989 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -3.0099 3.1707 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5796 3.5463 1.9595 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.7082 -0.9992 -0.9684 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9215 0.1993 -0.0434 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2158 -1.3412 -1.0382 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.0249 1.3700 -0.4457 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4816 -2.4575 -0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 -1.9448 1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2600 -1.9078 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6510 -1.3939 2.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5720 0.9133 -0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8752 -2.3198 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 -1.5289 2.5782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9262 -2.4791 -2.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9585 -1.7124 -1.9868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8976 -2.5304 2.5166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1035 -0.1891 -1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -2.0324 3.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5034 2.0768 -0.7421 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4707 1.4489 -1.5184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8122 1.5157 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8276 0.8616 -1.9526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1359 2.7713 0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2056 2.8381 0.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1797 2.2104 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2981 -1.8517 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7082 -0.0878 0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8496 -1.6165 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 1.8332 -1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5436 -3.5436 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3134 -2.2912 -1.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7551 -1.3879 1.9117 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0266 -2.9987 1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3889 -2.4656 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1011 -0.8590 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -0.3074 2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7985 -1.5697 3.3924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1692 0.6238 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8601 -3.4154 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7982 -2.0472 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4984 -1.3803 3.6389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0492 -0.5502 2.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8989 -2.1309 -3.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 -3.2790 -1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8350 -2.1342 -2.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0923 -1.9982 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -3.4784 2.9703 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1630 -2.7544 1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1953 -1.5037 -2.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8307 -0.1479 0.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 0.1024 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1712 0.1882 -2.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 1.9867 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4972 -1.0972 2.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9310 -1.8183 4.2767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0740 0.5449 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4978 -3.7548 -2.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1709 0.9069 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 3.2504 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0734 -2.6162 3.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 -3.1967 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 2.2942 0.2896 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 > DB04073 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UEIGEWJJVQHIAX-DLBZZEGUSA-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-DLBZZEGUSA-N > C23H37N5O9 > 527.568 > 527.259127807 > 12 > 74 > 54.848903877653136 > 0 > 6 > 0 > 0 > N-{3-[4-(3-aminopropyl)piperazin-1-yl]propyl}-3-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > -0.30 > -2.395387279 > -2.14 > 1 > 3 > 3 > 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-nitro-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0 $$$$