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8 97 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 13 1 6 0 0 0 10 96 1 1 0 0 0 10 11 1 0 0 0 0 11 12 1 1 0 0 0 13 14 1 0 0 0 0 13 95 2 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 16 94 2 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 23 22 1 0 0 0 0 23 24 1 1 0 0 0 23 91 1 0 0 0 0 24 25 1 0 0 0 0 26 25 1 0 0 0 0 25 90 2 0 0 0 0 26 27 1 1 0 0 0 26 86 1 0 0 0 0 27 28 1 0 0 0 0 29 28 1 0 0 0 0 28 85 2 0 0 0 0 29 30 1 6 0 0 0 29 81 1 0 0 0 0 30 31 1 0 0 0 0 32 31 1 0 0 0 0 31 80 2 0 0 0 0 32 33 1 1 0 0 0 32 73 1 0 0 0 0 33 34 1 0 0 0 0 35 34 1 0 0 0 0 34 72 2 0 0 0 0 35 36 1 6 0 0 0 35 68 1 0 0 0 0 36 37 1 0 0 0 0 37 38 1 0 0 0 0 37 67 2 0 0 0 0 38 39 1 0 0 0 0 40 39 1 0 0 0 0 40 41 1 6 0 0 0 40 64 1 0 0 0 0 41 42 1 0 0 0 0 42 43 2 0 0 0 0 42 44 1 0 0 0 0 44 45 2 0 0 0 0 44 49 1 0 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 47 50 1 0 0 0 0 48 47 1 0 0 0 0 49 48 2 0 0 0 0 50 51 1 0 0 0 0 51 52 1 0 0 0 0 52 53 1 0 0 0 0 52 57 2 0 0 0 0 53 54 2 0 0 0 0 54 55 1 0 0 0 0 54 61 1 0 0 0 0 55 58 2 0 0 0 0 56 55 1 0 0 0 0 57 56 1 0 0 0 0 58 59 1 0 0 0 0 59 63 1 0 0 0 0 60 59 2 0 0 0 0 61 60 1 0 0 0 0 61 62 2 0 0 0 0 64 65 1 0 0 0 0 64 66 2 0 0 0 0 68 69 1 0 0 0 0 69 70 1 0 0 0 0 69 71 2 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 2 0 0 0 0 77 79 1 0 0 0 0 81 82 1 0 0 0 0 82 83 1 0 0 0 0 82 84 2 0 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 87 89 2 0 0 0 0 91 92 1 0 0 0 0 91 93 2 0 0 0 0 98 99 1 0 0 0 0 99129 1 0 0 0 0 100 99 2 0 0 0 0 102100 1 6 0 0 0 101100 1 0 0 0 0 102103 1 1 0 0 0 102107 1 0 0 0 0 102121 1 0 0 0 0 103104 1 0 0 0 0 103106 2 0 0 0 0 104105 1 0 0 0 0 107108 2 0 0 0 0 107111 1 0 0 0 0 108109 1 0 0 0 0 108116 1 0 0 0 0 109110 1 0 0 0 0 109115 2 0 0 0 0 110112 2 0 0 0 0 111110 1 0 0 0 0 112113 1 0 0 0 0 114113 2 0 0 0 0 115114 1 0 0 0 0 116117 1 0 0 0 0 118117 1 0 0 0 0 118119 1 6 0 0 0 118124 1 0 0 0 0 120119 1 0 0 0 0 120122 1 0 0 0 0 120128 1 6 0 0 0 120121 1 0 0 0 0 123122 1 0 0 0 0 123124 1 0 0 0 0 123125 1 6 0 0 0 123127 1 1 0 0 0 125126 1 0 0 0 0 129130 1 0 0 0 0 131132 1 0 0 0 0 133132 1 0 0 0 0 133134 1 0 0 0 0 135134 1 0 0 0 0 136135 2 0 0 0 0 9138 1 1 0 0 0 M END > DB05168 > drugbank > [H][C@@]12N3CC[C@@]11C4=CC(=C(OC)C=C4N(C)[C@@]1([H])[C@](O)([C@H](O)[C@]2(CC)C=CC3)C(=O)NNC(=O)OCCSSC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(O)=O)NC(=O)CC[C@H](NC(=O)C1=CC=C(NCC2=CNC3=NC(N)=NC(=O)C3=N2)C=C1)C(O)=O)C(O)=O)[C@]1(C[C@@]2([H])C[N@](C[C@](O)(CC)C2)CCC2=C1NC1=CC=CC=C21)C(=O)OC > InChI=1S/C86H109N21O26S2/c1-6-82(129)35-42-36-85(78(127)132-5,64-47(21-26-106(39-42)41-82)46-12-8-9-13-50(46)95-64)49-30-48-57(34-58(49)131-4)105(3)75-84(48)23-27-107-25-11-22-83(7-2,74(84)107)76(125)86(75,130)77(126)103-104-81(128)133-28-29-134-135-40-56(73(123)124)100-70(119)55(33-62(113)114)99-69(118)54(32-61(111)112)98-67(116)51(14-10-24-90-79(87)88)96-68(117)53(31-60(109)110)94-59(108)20-19-52(72(121)122)97-66(115)43-15-17-44(18-16-43)91-37-45-38-92-65-63(93-45)71(120)102-80(89)101-65/h8-9,11-13,15-18,22,30,34,38,42,51-56,74-76,91,95,125,129-130H,6-7,10,14,19-21,23-29,31-33,35-37,39-41H2,1-5H3,(H,94,108)(H,96,117)(H,97,115)(H,98,116)(H,99,118)(H,100,119)(H,103,126)(H,104,128)(H,109,110)(H,111,112)(H,113,114)(H,121,122)(H,123,124)(H4,87,88,90)(H3,89,92,101,102,120)/t42-,51-,52-,53-,54-,55-,56-,74-,75+,76+,82-,83+,84+,85-,86-/m0/s1 > KUZYSQSABONDME-QRLOMCMNSA-N > C86H109N21O26S2 > 1917.06 > 1915.729405062 > 36 > 244 > 192.52850256076556 > 0 > 23 > 0 > 0 > (2S)-2-[(4-{[(2-amino-4-oxo-4,8-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-{[2-({N'-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(1R,13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carbonyl]hydrazinecarbonyl}oxy)ethyl]disulfanyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-2-carboxyethyl]carbamoyl}butanoic acid > 1.42 > -11.628810608876636 > -5.16 > 1 > 12 > -2 > 2.9172287504821193 > 2.4712246899723427 > 11.904274571375698 > 716.3900000000003 > 492.2208000000001 > 44 > 0 > 1.33e-02 g/l > (2S)-2-[(4-{[(2-amino-4-oxo-8H-pteridin-6-yl)methyl]amino}phenyl)formamido]-4-{[(1S)-1-{[(1S)-4-carbamimidamido-1-{[(1S)-2-carboxy-1-{[(1S)-2-carboxy-1-{[(1R)-1-carboxy-2-{[2-({N'-[(1R,9R,10S,11R,12R,19R)-12-ethyl-4-[(1R,13S,15R,17S)-17-ethyl-17-hydroxy-13-(methoxycarbonyl)-1,11-diazatetracyclo[13.3.1.0^{4,12}.0^{5,10}]nonadeca-4(12),5,7,9-tetraen-13-yl]-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.0^{1,9}.0^{2,7}.0^{16,19}]nonadeca-2,4,6,13-tetraene-10-carbonyl]hydrazinecarbonyl}oxy)ethyl]disulfanyl}ethyl]carbamoyl}ethyl]carbamoyl}ethyl]carbamoyl}butyl]carbamoyl}-2-carboxyethyl]carbamoyl}butanoic acid > 0 > DB05168 > DB12503 > investigational > Vintafolide > Vintafolide $$$$