Mrv0541 02231216322D 104111 0 0 1 0 999 V2000 11.2326 -23.0640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2326 -22.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5181 -21.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8036 -22.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0891 -21.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0891 -21.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3747 -22.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6602 -21.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 -22.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -21.8265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -21.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 -20.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 -20.4181 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 -19.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -19.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -18.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -18.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -19.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -19.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -18.9891 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -18.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -18.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -18.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -17.5602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -17.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -16.8457 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -18.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -18.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -19.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -20.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -21.1326 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6021 -21.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -22.5615 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6021 -23.2760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -23.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -22.5615 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2521 -23.2760 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 -21.8470 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0771 -21.8470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -21.1326 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2521 -20.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -19.7036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2521 -18.9891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -18.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -18.9891 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.4896 -18.2747 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.4896 -19.7036 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -18.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -18.2747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -19.8347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -19.0097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8146 -20.4181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 -20.4181 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.9470 -21.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6615 -22.2390 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3760 -21.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3760 -21.0015 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.0904 -22.2390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.8049 -21.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5194 -22.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.2339 -21.8265 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.9483 -22.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7452 -22.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1577 -21.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.9827 -21.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3952 -22.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.2202 -22.0254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6327 -21.3110 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.2202 -20.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6327 -19.8820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4577 -19.8820 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 21.8702 -19.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6952 -19.1675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1077 -18.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9327 -18.4531 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 24.3452 -17.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9327 -17.0241 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.1702 -17.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5827 -17.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4077 -17.0241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8202 -16.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6452 -16.3097 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 28.0577 -15.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8827 -15.5952 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2952 -14.8807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.1202 -14.8807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.2952 -16.3097 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 30.1202 -16.3097 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.8827 -17.0241 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 29.2952 -17.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 28.0577 -17.0241 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 27.6452 -17.7386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 26.8202 -17.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.4077 -18.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.5827 -18.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.8202 -19.1675 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 26.4077 -19.8820 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 27.6452 -19.1675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.8702 -20.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4577 -21.3110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.9587 -22.8223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.6732 -23.2348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1619 -23.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.7494 -23.7503 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 31 30 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 6 0 0 0 34 35 1 0 0 0 0 33 36 1 0 0 0 0 36 37 1 1 0 0 0 36 38 1 0 0 0 0 38 39 1 6 0 0 0 38 40 1 0 0 0 0 31 40 1 0 0 0 0 40 41 1 1 0 0 0 29 42 2 0 0 0 0 42 43 1 0 0 0 0 43 44 2 0 0 0 0 27 44 1 0 0 0 0 43 45 1 0 0 0 0 45 46 1 0 0 0 0 45 47 2 0 0 0 0 20 48 1 0 0 0 0 48 49 1 0 0 0 0 17 49 1 0 0 0 0 12 50 1 0 0 0 0 50 51 2 0 0 0 0 50 52 1 0 0 0 0 11 52 1 0 0 0 0 52 53 2 0 0 0 0 2 54 1 0 0 0 0 54 55 1 0 0 0 0 55 56 1 0 0 0 0 56 57 2 0 0 0 0 56 58 1 0 0 0 0 58 59 1 0 0 0 0 59 60 1 0 0 0 0 60 61 1 0 0 0 0 61 62 1 0 0 0 0 62 63 2 0 0 0 0 63 64 1 0 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 0 0 0 0 74 75 1 0 0 0 0 75 76 1 0 0 0 0 76 77 2 0 0 0 0 76 78 1 0 0 0 0 78 79 2 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 82 81 1 6 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 1 6 0 0 0 85 86 1 0 0 0 0 84 87 1 0 0 0 0 87 88 1 1 0 0 0 87 89 1 0 0 0 0 89 90 1 6 0 0 0 89 91 1 0 0 0 0 82 91 1 0 0 0 0 91 92 1 1 0 0 0 80 93 2 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 78 95 1 0 0 0 0 94 96 1 0 0 0 0 96 97 1 0 0 0 0 96 98 2 0 0 0 0 71 99 1 0 0 0 0 99100 1 0 0 0 0 68100 1 0 0 0 0 63101 1 0 0 0 0 101102 2 0 0 0 0 101103 1 0 0 0 0 62103 1 0 0 0 0 103104 2 0 0 0 0 M CHG 4 45 1 46 -1 96 1 97 -1 M END > DB02903 > drugbank > NC(COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=C3)[N+]([O-])=O)CC2)C(=O)C1=O)COC(=O)NCCNC1=C(NCCCN2CCN(CCCNC(=O)C3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(=C3)[N+]([O-])=O)CC2)C(=O)C1=O > InChI=1S/C63H91N15O26/c64-37(33-99-62(93)71-11-9-67-46-44(50(83)52(46)85)65-5-1-13-73-17-21-75(22-18-73)15-3-7-69-58(91)35-25-38(77(95)96)29-40(27-35)101-60-56(89)54(87)48(81)42(31-79)103-60)34-100-63(94)72-12-10-68-47-45(51(84)53(47)86)66-6-2-14-74-19-23-76(24-20-74)16-4-8-70-59(92)36-26-39(78(97)98)30-41(28-36)102-61-57(90)55(88)49(82)43(32-80)104-61/h25-30,37,42-43,48-49,54-57,60-61,65-68,79-82,87-90H,1-24,31-34,64H2,(H,69,91)(H,70,92)(H,71,93)(H,72,94)/t42-,43-,48-,49-,54+,55+,56-,57-,60-,61-/m1/s1 > InChIKey=HQTVCYHBYUXJDJ-KMSHGZCPSA-N > 33 > 155.9266901709721 > 0 > 17 > 1473.625968159 > 0 > C63H91N15O26 > 0 > 2-amino-3-[({2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,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]ethyl}carbamoyl)oxy]propyl N-{2-[(2-{[3-(4-{3-[(3-nitro-5-{[(2S,3R,4S,5S,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]ethyl}carbamate > -0.34 > -6.456770296666666 > -3.60 > 1474.4815 > 1 > 8 > 4 > 12.604238466631287 > 12.009670543573993 > 8.63070459355366 > 580.6400000000001 > 365.63239999999985 > 42 > 0 > 3.74e-01 g/l > BV3 > 0 > DB02903 > experimental > BV3 $$$$