Mrv1909 02022018022D 126133 0 0 0 0 999 V2000 -15.8944 -8.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5743 1.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4653 -8.0832 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1453 1.4728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3234 -9.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -15.8944 -10.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.0034 -0.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5743 -1.0023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.4653 -9.7333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.1453 -0.1773 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.0380 -8.4957 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.7179 1.0602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -16.6089 -6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.7162 4.7730 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -20.1609 3.2259 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3409 0.7864 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -18.7525 4.6344 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4170 1.3019 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.0363 -4.7830 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -12.3218 -6.0206 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.5743 4.7730 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 18.2889 3.5354 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -14.8688 4.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4573 4.6549 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.2187 6.0840 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3947 5.3694 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.1561 6.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2554 6.7985 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 8.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 8.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6809 9.6566 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9681 7.5130 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -17.3234 -0.6576 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 2.7104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.3234 -2.3077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1436 3.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -18.7525 1.8175 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8565 2.7104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -15.8944 -4.7830 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.0017 3.5354 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -17.3440 3.2259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9325 3.2259 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -13.0363 -5.6080 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 17.5743 3.9479 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -8.6809 8.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7305 8.2275 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7932 10.3711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -16.6089 -1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0380 -1.0702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4291 2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7146 3.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6089 -1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.0380 -1.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1436 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4291 3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3234 0.1674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0000 2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3234 -3.1329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8581 3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6089 -9.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8944 -9.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2889 0.2352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 17.5743 -0.1773 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -18.0380 0.5799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2855 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6089 -8.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1799 -9.3207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.2889 1.0602 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 16.8598 0.2352 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -16.6089 -3.5454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5727 3.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1799 -8.4957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8598 1.0602 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -18.0380 1.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5710 2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -17.3234 -8.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.0034 1.4728 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.6089 -4.3705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2872 3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7525 2.6425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4653 -7.2582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1453 2.2978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.1691 3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3450 2.5113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1799 -6.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.8944 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7162 3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4308 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.1799 -6.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4308 3.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -19.3359 3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9284 1.5009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7508 -6.8456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8598 2.7104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -18.7525 3.8093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1315 1.7144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4653 -5.6080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.7508 -6.0206 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1453 3.9479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8598 3.5354 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.9315 3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1074 3.2259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -16.1064 3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6949 3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -15.6939 4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8698 3.9404 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.4563 5.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 4.6549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -13.6313 5.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 5.3694 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.3937 6.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 6.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9811 6.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8428 6.0840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7435 7.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0804 6.7985 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9185 7.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4929 7.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5060 8.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3180 7.5130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2684 8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5556 8.2275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2057 9.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0308 9.6566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7932 8.9421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 66 1 0 0 0 0 1 72 1 0 0 0 0 2 68 1 0 0 0 0 2 73 1 0 0 0 0 3 72 1 0 0 0 0 3 82 1 0 0 0 0 73 4 1 1 0 0 0 4 83 1 0 0 0 0 5 60 1 0 0 0 0 6 61 1 0 0 0 0 62 7 1 6 0 0 0 63 8 1 6 0 0 0 9 67 1 0 0 0 0 69 10 1 1 0 0 0 11 76 1 0 0 0 0 12 77 1 0 0 0 0 13 87 1 0 0 0 0 14 88 1 0 0 0 0 15 92 2 0 0 0 0 16 93 2 0 0 0 0 17 96 2 0 0 0 0 18 97 2 0 0 0 0 19 43 1 0 0 0 0 20 43 2 0 0 0 0 21 44 1 0 0 0 0 22 44 2 0 0 0 0 23106 1 0 0 0 0 23108 1 0 0 0 0 24107 1 0 0 0 0 24109 1 0 0 0 0 25110 1 0 0 0 0 25112 1 0 0 0 0 26111 1 0 0 0 0 26113 1 0 0 0 0 27114 1 0 0 0 0 27116 1 0 0 0 0 28115 1 0 0 0 0 28117 1 0 0 0 0 29122 1 0 0 0 0 29125 1 0 0 0 0 30123 1 0 0 0 0 30126 1 0 0 0 0 31122 1 0 0 0 0 32123 1 0 0 0 0 33 48 1 0 0 0 0 33 49 1 0 0 0 0 33 56 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 34 57 1 0 0 0 0 35 52 1 0 0 0 0 35 53 1 0 0 0 0 35 58 1 0 0 0 0 36 54 1 0 0 0 0 36 55 1 0 0 0 0 36 59 1 0 0 0 0 37 74 1 0 0 0 0 37 80 1 0 0 0 0 38 75 1 0 0 0 0 38 81 1 0 0 0 0 39 78 1 0 0 0 0 39 87 2 0 0 0 0 40 79 1 0 0 0 0 40 88 2 0 0 0 0 41 84 1 0 0 0 0 41102 1 0 0 0 0 42 85 1 0 0 0 0 42103 1 0 0 0 0 43 99 1 0 0 0 0 44101 1 0 0 0 0 45120 1 0 0 0 0 45122 2 0 0 0 0 46121 1 0 0 0 0 46123 2 0 0 0 0 47124 1 0 0 0 0 48 52 1 0 0 0 0 49 53 1 0 0 0 0 50 54 1 0 0 0 0 51 55 1 0 0 0 0 56 64 1 0 0 0 0 57 65 1 0 0 0 0 58 70 1 0 0 0 0 59 71 1 0 0 0 0 60 61 1 0 0 0 0 60 66 1 0 0 0 0 61 67 1 0 0 0 0 62 63 1 0 0 0 0 62 68 1 0 0 0 0 63 69 1 0 0 0 0 64 74 1 0 0 0 0 65 75 1 0 0 0 0 66 76 1 0 0 0 0 67 72 1 0 0 0 0 68 77 1 6 0 0 0 69 73 1 0 0 0 0 70 78 1 0 0 0 0 71 79 1 0 0 0 0 80 84 2 0 0 0 0 80 92 1 0 0 0 0 81 85 2 0 0 0 0 81 93 1 0 0 0 0 82 86 2 0 0 0 0 82 94 1 0 0 0 0 83 89 2 0 0 0 0 83 95 1 0 0 0 0 84 96 1 0 0 0 0 85 97 1 0 0 0 0 86 90 1 0 0 0 0 87 90 1 0 0 0 0 88 91 1 0 0 0 0 89 91 1 0 0 0 0 90 98 2 0 0 0 0 91100 2 0 0 0 0 92 96 1 0 0 0 0 93 97 1 0 0 0 0 94 99 2 0 0 0 0 95101 2 0 0 0 0 98 99 1 0 0 0 0 100101 1 0 0 0 0 102104 1 0 0 0 0 103105 1 0 0 0 0 104106 1 0 0 0 0 105107 1 0 0 0 0 108110 1 0 0 0 0 109111 1 0 0 0 0 112114 1 0 0 0 0 113115 1 0 0 0 0 116118 1 0 0 0 0 117119 1 0 0 0 0 118120 1 0 0 0 0 119121 1 0 0 0 0 124125 1 0 0 0 0 124126 1 0 0 0 0 M CHG 4 19 -1 21 -1 43 1 44 1 M END > DB02572 > drugbank > NC(CO\C(O)=N\CCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCC\N=C(/O)C3=CC(=CC(OC4OC(CO)C(O)C(O)C4O)=C3)[N+]([O-])=O)CC2)C(=O)C1=O)CO\C(O)=N\CCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCC\N=C(/O)C3=CC(=CC(O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)=C3)[N+]([O-])=O)CC2)C(=O)C1=O > InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t53?,58-,59?,64+,65?,70+,71?,72-,73?,76+,77?/m1/s1 > BPHYTQORKHDHAH-OHNHNXIVSA-N > C79H123N15O32 > 1794.9032 > 1793.845856915 > 43 > 249 > 4.10681321732045 > 194.57776984318212 > 0 > 17 > 0 > 0 > (Z)-N-[3-(4-{3-[(2-{14-[(E)-[(2-amino-3-{[(E)-{3-[2-(2-{3-[(2-{[3-(4-{3-[(Z)-[hydroxy(3-nitro-5-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methylidene]amino]propyl}piperazin-1-yl)propyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]propoxy}ethoxy)ethoxy]propyl}-C-hydroxycarbonimidoyl]oxy}propoxy)(hydroxy)methylidene]amino]-5,8,11-trioxa-1-azatetradecan-1-yl}-3,4-dioxocyclobut-1-en-1-yl)amino]propyl}piperazin-1-yl)propyl]-3-nitro-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}benzene-1-carboximidic acid > 1.50 > -9.372129464223587 > -4.40 > 1 > 5 > 8 > 3 > 1.7011064205563788 > 1.1970580739422632 > 8.776365063425397 > 644.62 > 451.9712 > 64 > 0 > 7.23e-02 g/l > (2R)-2-(aminomethyl)-1-(carboxymethyl)-2,5-dihydroxy-4-oxo-3H-imidazol-1-ium > 0 > DB02572 > EXPT00782 > experimental > 1,3-bis-([3-[3-[3-(4-{3-[3-nitro-5-(galactopyranosyloxy)-benzoylamino]-propyl}-piperazin-1-yl)-propylamino-3,4-dioxo-cyclobutenyl]-amino-propoxy-ethoxy-ethoxy]-propyl-]amino-carbonyloxy)-2-amino-propane $$$$