Mrv1909 12051923442D 80 86 0 0 0 0 999 V2000 5.7590 -8.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 8.9417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 -8.7973 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -10.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -11.2723 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 8.2271 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 11.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 11.0851 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 -10.4473 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 9.6561 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -9.2098 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8199 10.3706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3095 2.5112 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 3.9196 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 -6.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3449 4.6547 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6170 -5.4972 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 9.3314 -6.7347 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8199 6.0837 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -8.8199 7.5126 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.3721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9823 3.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.0222 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6323 3.9402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 1.1028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4927 2.5112 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -5.4972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1073 5.3692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6170 -6.3222 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.4074 6.7982 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0446 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -1.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 3.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 -2.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -2.6096 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 3.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2198 4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1572 3.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.8472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 3.9402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 -10.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -10.4473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 10.3706 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.3449 10.3706 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0446 -9.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 -10.0348 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 9.6561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9324 9.6561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6156 -0.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2552 3.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 -9.2098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3449 8.9417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0446 -4.2597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8698 4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 0.6903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 3.2258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -8.7973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4074 9.6561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0446 -5.0847 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6948 4.6547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 1.9279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4845 2.5112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9011 3.0946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 -7.9723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3449 7.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7590 -6.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 5.3692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 -6.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4735 -7.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3449 6.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 6.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9025 -7.5598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 7.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1880 -6.3222 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1699 6.0837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9025 -6.7347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5824 6.7982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 47 1 0 0 0 0 1 53 1 0 0 0 0 2 49 1 0 0 0 0 2 54 1 0 0 0 0 3 53 1 0 0 0 0 3 67 1 0 0 0 0 4 43 1 0 0 0 0 5 44 1 0 0 0 0 54 6 1 1 0 0 0 6 68 1 0 0 0 0 45 7 1 6 0 0 0 46 8 1 6 0 0 0 9 48 1 0 0 0 0 50 10 1 1 0 0 0 11 59 1 0 0 0 0 12 60 1 0 0 0 0 13 65 2 0 0 0 0 14 66 2 0 0 0 0 15 69 2 0 0 0 0 16 70 2 0 0 0 0 17 29 1 0 0 0 0 18 29 2 0 0 0 0 19 30 1 0 0 0 0 20 30 2 0 0 0 0 21 31 1 0 0 0 0 21 32 1 0 0 0 0 21 39 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 22 40 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 41 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 24 42 1 0 0 0 0 25 57 1 0 0 0 0 25 63 1 0 0 0 0 26 58 1 0 0 0 0 26 64 1 0 0 0 0 27 61 1 0 0 0 0 27 69 1 0 0 0 0 28 62 1 0 0 0 0 28 70 1 0 0 0 0 29 79 1 0 0 0 0 30 80 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 39 51 1 0 0 0 0 40 52 1 0 0 0 0 41 55 1 0 0 0 0 42 56 1 0 0 0 0 43 44 1 0 0 0 0 43 47 1 0 0 0 0 44 48 1 0 0 0 0 45 46 1 0 0 0 0 45 49 1 0 0 0 0 46 50 1 0 0 0 0 47 59 1 0 0 0 0 48 53 1 0 0 0 0 49 60 1 6 0 0 0 50 54 1 0 0 0 0 51 57 1 0 0 0 0 52 58 1 0 0 0 0 55 61 1 0 0 0 0 56 62 1 0 0 0 0 63 64 2 0 0 0 0 63 65 1 0 0 0 0 64 66 1 0 0 0 0 65 66 1 0 0 0 0 67 72 2 0 0 0 0 67 75 1 0 0 0 0 68 74 2 0 0 0 0 68 76 1 0 0 0 0 69 71 1 0 0 0 0 70 73 1 0 0 0 0 71 72 1 0 0 0 0 71 77 2 0 0 0 0 73 74 1 0 0 0 0 73 78 2 0 0 0 0 75 79 2 0 0 0 0 76 80 2 0 0 0 0 77 79 1 0 0 0 0 78 80 1 0 0 0 0 M CHG 4 17 -1 19 -1 29 1 30 1 M END > DB04210 > drugbank > OCC1OC(OC2=CC(=CC(=C2)[N+]([O-])=O)C(=O)NCCCN2CCN(CCCNC3=C(NCCCN4CCN(CCCNC(=O)C5=CC(=CC(O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)=C5)[N+]([O-])=O)CC4)C(=O)C3=O)CC2)C(O)C(O)C1O > InChI=1S/C50H72N10O20/c61-27-35-39(63)43(67)45(69)49(79-35)77-33-23-29(21-31(25-33)59(73)74)47(71)53-7-3-11-57-17-13-55(14-18-57)9-1-5-51-37-38(42(66)41(37)65)52-6-2-10-56-15-19-58(20-16-56)12-4-8-54-48(72)30-22-32(60(75)76)26-34(24-30)78-50-46(70)44(68)40(64)36(28-62)80-50/h21-26,35-36,39-40,43-46,49-52,61-64,67-70H,1-20,27-28H2,(H,53,71)(H,54,72)/t35-,36?,39+,40?,43+,44?,45-,46?,49+,50?/m1/s1 > WWGXKLSKKKQRMN-MLHPNDMTSA-N > C50H72N10O20 > 1133.1617 > 1132.492434794 > 26 > 152 > 119.68339708386893 > 0 > 12 > 0 > 0 > 3-nitro-N-[3-(4-{3-[(2-{[3-(4-{3-[(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)formamido]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]propyl}piperazin-1-yl)propyl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzamide > 0.20 > -4.185096651333332 > -3.17 > 1 > 7 > 2 > 12.548563472652166 > 11.966179881171794 > 8.262506074440068 > 414.39999999999986 > 282.2791999999999 > 28 > 0 > 7.75e-01 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 > DB04210 > EXPT00779 > experimental > 3-(alpha-D-galactopyranosyloxy)-N-(3-{4-[3-({2-[(3-{4-[3-({[3-(hexopyranosyloxy)-5-nitrophenyl]carbonyl}amino)propyl]piperazin-1-yl}propyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)propyl]piperazin-1-yl}propyl)-5-nitrobenzamide $$$$