9955116 -OEChem-10061700023D 60 62 0 0 0 0 0 0 0999 V2000 5.4013 -3.8944 -1.0673 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.3995 -3.8948 1.0690 O 0 5 0 0 0 0 0 0 0 0 0 0 2.6709 1.7716 -0.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6711 1.7712 0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7571 4.3217 -0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7576 4.3214 0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7270 -3.1081 0.0158 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.7268 -3.1083 -0.0135 N 0 3 0 0 0 0 0 0 0 0 0 0 2.8073 -0.8121 -0.0597 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8073 -0.8122 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 0.4860 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6980 0.4858 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 -0.7275 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 -0.7277 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9935 -1.8210 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9934 -1.8212 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4952 -2.0515 -0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4949 -2.0516 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 1.7591 -0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 1.7589 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6980 3.0320 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6982 3.0320 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 -1.9347 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 -1.9347 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -3.8527 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2156 -2.8652 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3647 -3.8527 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2154 -2.8655 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3960 4.2457 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3964 4.2454 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6963 5.4525 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6968 5.4524 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3048 -1.2223 0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3251 -1.3157 -0.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3059 -1.2223 -0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3236 -1.3160 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1962 -2.6208 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2275 -2.6307 -0.9649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1972 -2.6208 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2257 -2.6309 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 0.0507 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3357 0.0507 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1781 -2.9073 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1778 -2.9073 0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0753 -4.6764 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 -3.1635 2.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3613 -4.2737 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4693 -2.2776 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7130 -3.8388 0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4519 -2.3240 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4431 -3.1634 -2.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 -4.2735 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0772 -4.6764 -1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4504 -2.3245 0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4705 -2.2778 -0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7128 -3.8392 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 6.4040 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2317 6.3985 0.0272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 5.2542 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1522 3.4368 0.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 19 2 0 0 0 0 4 20 2 0 0 0 0 5 29 1 0 0 0 0 5 59 1 0 0 0 0 6 30 1 0 0 0 0 6 60 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 9 41 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 42 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 21 22 1 0 0 0 0 21 29 2 0 0 0 0 22 30 2 0 0 0 0 23 24 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 M CHG 4 1 -1 2 -1 7 1 8 1 M END > DB04975 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YZBAXVICWUUHGG-UHFFFAOYSA-N/SDF?record_type=3d > C[N+](C)([O-])CCNC1=CC=C(NCC[N+](C)(C)[O-])C2=C1C(=O)C1=C(O)C=CC(O)=C1C2=O > InChI=1S/C22H28N4O6/c1-25(2,31)11-9-23-13-5-6-14(24-10-12-26(3,4)32)18-17(13)21(29)19-15(27)7-8-16(28)20(19)22(18)30/h5-8,23-24,27-28H,9-12H2,1-4H3 > YZBAXVICWUUHGG-UHFFFAOYSA-N > C22H28N4O6 > 444.488 > 444.200884638 > 8 > 60 > 46.65912824019285 > 1 > 4 > 0 > 1 > 2-[(4-{[2-(dimethyl-oxo-$l^{5}-azanyl)ethyl]amino}-5,8-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-1-yl)amino]-N,N-dimethylethanamine oxide > 0.26 > 1.6456703639999999 > -4.47 > 1 > 3 > 0 > 10.24096343981483 > 8.45354983722932 > 4.600967057891467 > 144.78 > 125.62839999999997 > 8 > 1 > 1.51e-02 g/l > 2-[(4-{[2-(dimethyl-oxo-$l^{5}-azanyl)ethyl]amino}-5,8-dihydroxy-9,10-dioxoanthracen-1-yl)amino]-N,N-dimethylethanamine oxide > 0 $$$$