Mrv0541 02231216182D 126133 0 0 1 0 999 V2000 19.0917 -36.7198 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.0917 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.3773 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.6628 -37.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.9483 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.9483 -38.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.2339 -37.5448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.5194 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.8049 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0904 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3760 -37.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6615 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9470 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2326 -37.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.5181 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8036 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0891 -37.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3747 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6602 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9457 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -37.5448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -36.7198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6479 -36.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8229 -36.1365 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4104 -35.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5854 -35.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1729 -34.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3479 -34.7075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -35.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -35.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 -34.7075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1271 -34.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -33.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -33.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -34.7075 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -35.4220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5396 -35.4220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -36.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -36.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -37.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3646 -38.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -38.9943 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3646 -39.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -40.4233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3646 -41.1377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -41.8522 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -40.4233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0146 -41.1377 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -39.7088 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8396 -39.7088 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -38.9943 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0146 -38.2799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -37.5654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -36.8509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6021 -36.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -36.8509 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2521 -36.1365 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2521 -37.5654 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1104 -33.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9354 -33.9930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -35.5531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2313 -34.7281 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8146 -36.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6396 -36.1365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 19.8062 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.5207 -37.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.2352 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.2352 -38.7823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 21.9496 -37.5448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.6641 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.3786 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.0930 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.8075 -37.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 25.5220 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.2365 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.9509 -37.9573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 27.6654 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.3799 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 29.0943 -37.5448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 29.8088 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 30.5233 -37.5448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.2377 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 31.9522 -37.5448 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 32.6667 -37.9573 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.4636 -37.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.8761 -37.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 34.7011 -37.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.1136 -37.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 35.9386 -37.7438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3511 -37.0293 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 35.9386 -36.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 36.3511 -35.6004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1761 -35.6004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 37.5886 -34.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.4136 -34.8859 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 38.8261 -34.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6511 -34.1714 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 40.0636 -33.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 39.6511 -32.7425 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 40.8886 -33.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3011 -32.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1261 -32.7425 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5386 -32.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.3636 -32.0280 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 43.7761 -31.3135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.6011 -31.3135 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.0136 -30.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 45.8386 -30.5991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 45.0136 -32.0280 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 45.8386 -32.0280 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 44.6011 -32.7425 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 45.0136 -33.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 43.7761 -32.7425 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 43.3636 -33.4570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 42.5386 -33.4570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.1261 -34.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 41.3011 -34.1714 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 42.5386 -34.8859 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 42.1261 -35.6004 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 43.3636 -34.8859 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 37.5886 -36.3148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 37.1761 -37.0293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 33.6771 -38.5407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 34.3916 -38.9532 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 32.8802 -38.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 32.4677 -39.4687 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 1 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 2 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 40 41 1 0 0 0 0 42 41 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 6 0 0 0 45 46 1 0 0 0 0 44 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 49 51 1 0 0 0 0 42 51 1 0 0 0 0 51 52 1 1 0 0 0 40 53 2 0 0 0 0 53 54 1 0 0 0 0 54 55 2 0 0 0 0 38 55 1 0 0 0 0 54 56 1 0 0 0 0 56 57 1 0 0 0 0 56 58 2 0 0 0 0 31 59 1 0 0 0 0 59 60 1 0 0 0 0 28 60 1 0 0 0 0 23 61 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 22 63 1 0 0 0 0 63 64 2 0 0 0 0 2 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 1 0 0 0 0 67 68 2 0 0 0 0 67 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 1 0 0 0 0 77 78 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 83 84 1 0 0 0 0 84 85 2 0 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 91 92 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 1 0 0 0 0 95 96 1 0 0 0 0 96 97 1 0 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 98100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 1 0 0 0 0 104103 1 6 0 0 0 104105 1 0 0 0 0 105106 1 0 0 0 0 106107 1 6 0 0 0 107108 1 0 0 0 0 106109 1 0 0 0 0 109110 1 1 0 0 0 109111 1 0 0 0 0 111112 1 6 0 0 0 111113 1 0 0 0 0 104113 1 0 0 0 0 113114 1 1 0 0 0 102115 2 0 0 0 0 115116 1 0 0 0 0 116117 2 0 0 0 0 100117 1 0 0 0 0 116118 1 0 0 0 0 118119 1 0 0 0 0 118120 2 0 0 0 0 93121 1 0 0 0 0 121122 1 0 0 0 0 90122 1 0 0 0 0 85123 1 0 0 0 0 123124 2 0 0 0 0 123125 1 0 0 0 0 84125 1 0 0 0 0 125126 2 0 0 0 0 M CHG 4 56 1 57 -1 118 1 119 -1 M END > DB02572 > drugbank > NC(COC(=O)NCCCOCCOCCOCCCNC1=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)NCCCOCCOCCOCCCNC1=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/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)/t58-,59-,64-,65-,70+,71+,72-,73-,76-,77-/m1/s1 > InChIKey=BPHYTQORKHDHAH-SKBFATCSSA-N > 39 > 197.30814361190255 > 0 > 17 > 1793.845856915 > 0 > C79H123N15O32 > 0 > 2-amino-3-({[1-(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)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamoyl}oxy)propyl N-[1-(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)-5,8,11-trioxa-1-azatetradecan-14-yl]carbamate > 1.04 > -6.498784390666668 > -4.25 > 1794.9032 > 1 > 8 > 4 > 12.60423846663139 > 12.00967054357433 > 8.630704594622031 > 636.0200000000001 > 451.355 > 64 > 0 > 1.02e-01 g/l > BV4 > 0 > DB02572 > experimental > BV4 $$$$