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0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3825 -2.8465 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0158 -0.1881 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 -6.2322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8905 2.4953 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8152 -5.6805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7054 -4.2008 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0409 9.7935 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7180 9.2166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 -10.6963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2320 -10.4205 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8717 -3.5738 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2288 9.6680 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0816 9.3922 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3825 7.9627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1568 1.5925 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 1.3166 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1476 1.1159 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3232 1.9687 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1107 1 0 0 0 0 1114 1 0 0 0 0 2 53 2 0 0 0 0 3 55 2 0 0 0 0 4 56 2 0 0 0 0 5 58 2 0 0 0 0 6 61 2 0 0 0 0 7 71 2 0 0 0 0 8 77 2 0 0 0 0 9 78 2 0 0 0 0 10 81 2 0 0 0 0 11 84 2 0 0 0 0 12 88 2 0 0 0 0 13 91 2 0 0 0 0 14 92 2 0 0 0 0 15 96 2 0 0 0 0 16102 2 0 0 0 0 17105 2 0 0 0 0 18110 2 0 0 0 0 19112 2 0 0 0 0 20 44 1 0 0 0 0 20 58 1 0 0 0 0 20115 1 0 0 0 0 45 21 1 1 0 0 0 21 56 1 0 0 0 0 21116 1 0 0 0 0 47 22 1 6 0 0 0 22 53 1 0 0 0 0 22117 1 0 0 0 0 48 23 1 1 0 0 0 23 55 1 0 0 0 0 23118 1 0 0 0 0 60 24 1 1 0 0 0 24 77 1 0 0 0 0 24119 1 0 0 0 0 25 61 1 0 0 0 0 25 82 1 0 0 0 0 25120 1 0 0 0 0 67 26 1 6 0 0 0 26 81 1 0 0 0 0 26121 1 0 0 0 0 27 71 1 0 0 0 0 85 27 1 1 0 0 0 27122 1 0 0 0 0 28 66 1 0 0 0 0 28106 1 0 0 0 0 28123 1 0 0 0 0 69 29 1 1 0 0 0 29 88 1 0 0 0 0 29124 1 0 0 0 0 30 78 1 0 0 0 0 79 30 1 6 0 0 0 30125 1 0 0 0 0 70 31 1 1 0 0 0 31 92 1 0 0 0 0 31126 1 0 0 0 0 74 32 1 1 0 0 0 32102 1 0 0 0 0 32127 1 0 0 0 0 86 33 1 6 0 0 0 33 96 1 0 0 0 0 33128 1 0 0 0 0 34 89 1 0 0 0 0 34 90 1 0 0 0 0 34129 1 0 0 0 0 35 91 1 0 0 0 0 35100 1 0 0 0 0 35130 1 0 0 0 0 36 84 1 0 0 0 0 36131 1 0 0 0 0 36132 1 0 0 0 0 37103 1 0 0 0 0 37113 2 0 0 0 0 38105 1 0 0 0 0 38133 1 0 0 0 0 38134 1 0 0 0 0 39106 1 0 0 0 0 39136 1 0 0 0 0 39137 1 0 0 0 0 40111 1 0 0 0 0 40113 1 0 0 0 0 40135 1 0 0 0 0 41106 2 0 0 0 0 41138 1 0 0 0 0 42110 1 0 0 0 0 42139 1 0 0 0 0 42140 1 0 0 0 0 43112 1 0 0 0 0 43141 1 0 0 0 0 43142 1 0 0 0 0 44 46 1 0 0 0 0 44 53 1 6 0 0 0 45 50 1 0 0 0 0 45 55 1 0 0 0 0 46 51 1 0 0 0 0 47 54 1 0 0 0 0 47 56 1 0 0 0 0 48 49 1 0 0 0 0 48 61 1 0 0 0 0 49 52 1 0 0 0 0 50 57 1 0 0 0 0 51 58 1 0 0 0 0 52 64 1 0 0 0 0 52 65 1 0 0 0 0 54 63 1 0 0 0 0 57 66 1 0 0 0 0 59 60 1 0 0 0 0 59 62 1 0 0 0 0 60 71 1 0 0 0 0 62 75 1 0 0 0 0 62 76 1 0 0 0 0 63 84 1 0 0 0 0 67 68 1 0 0 0 0 67 78 1 0 0 0 0 68 73 1 0 0 0 0 69 72 1 0 0 0 0 69 91 1 0 0 0 0 70 80 1 0 0 0 0 70 81 1 0 0 0 0 72 93 1 0 0 0 0 72 94 1 0 0 0 0 73 83 1 0 0 0 0 73 90 2 0 0 0 0 74 77 1 0 0 0 0 74 87 1 0 0 0 0 79 88 1 0 0 0 0 79 99 1 0 0 0 0 80 97 1 0 0 0 0 82 96 1 0 0 0 0 83 89 1 0 0 0 0 83101 2 0 0 0 0 85 95 1 0 0 0 0 85105 1 0 0 0 0 86 92 1 0 0 0 0 86 98 1 0 0 0 0 87103 1 0 0 0 0 89104 2 0 0 0 0 95107 1 0 0 0 0 97110 1 0 0 0 0 98112 1 0 0 0 0 100102 1 0 0 0 0 101108 1 0 0 0 0 103111 2 0 0 0 0 104109 1 0 0 0 0 108109 2 0 0 0 0 M END > DB11724 > drugbank > [H]N=C(N([H])[H])N([H])CCC[C@H](N([H])C(=O)[C@H](CCC(=O)N([H])[H])N([H])C(=O)[C@@H]1CCC(=O)N1[H])C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])CC(=O)N([H])[C@@H](CC(=O)N([H])[H])C(=O)N([H])[C@@H](CCC(=O)N([H])[H])C(=O)N([H])[C@@H](CC1=CN([H])C2=CC=CC=C12)C(=O)N([H])[C@@H](C)C(=O)N([H])[C@@H](C(C)C)C(=O)N([H])CC(=O)N([H])[C@@H](CC1=CN([H])C=N1)C(=O)N([H])[C@@H](CC(C)C)C(=O)N([H])[C@@H](CCSC)C(=O)N([H])[H] > InChI=1S/C71H110N24O18S/c1-34(2)24-47(92-62(105)43(14-11-22-79-71(76)77)89-64(107)45(15-18-52(72)96)90-63(106)44-17-20-55(99)85-44)61(104)81-31-56(100)87-51(28-54(74)98)69(112)91-46(16-19-53(73)97)65(108)94-49(26-38-29-80-41-13-10-9-12-40(38)41)66(109)84-37(7)60(103)95-58(36(5)6)70(113)82-32-57(101)86-50(27-39-30-78-33-83-39)68(111)93-48(25-35(3)4)67(110)88-42(59(75)102)21-23-114-8/h9-10,12-13,29-30,33-37,42-51,58,80H,11,14-28,31-32H2,1-8H3,(H2,72,96)(H2,73,97)(H2,74,98)(H2,75,102)(H,78,83)(H,81,104)(H,82,113)(H,84,109)(H,85,99)(H,86,101)(H,87,100)(H,88,110)(H,89,107)(H,90,106)(H,91,112)(H,92,105)(H,93,111)(H,94,108)(H,95,103)(H4,76,77,79)/t37-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,58-/m0/s1 > QXZBMSIDSOZZHK-DOPDSADYSA-N > C71H110N24O18S > 1619.87 > 1618.815063972 > 22 > 224 > 166.60032009986222 > 0 > 23 > 0 > 0 > (2S)-2-[(2S)-2-{2-[(2S)-2-[(2S)-5-carbamimidamido-2-[(2S)-4-carbamoyl-2-{[(2S)-5-oxopyrrolidin-2-yl]formamido}butanamido]pentanamido]-4-methylpentanamido]acetamido}-3-carbamoylpropanamido]-N-[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-imidazol-4-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-methylpropyl]carbamoyl}ethyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]pentanediamide > -0.30 > -9.680986688791895 > -4.76 > 1 > 4 > 1 > 11.531704966840223 > 10.993889236682381 > 11.867820680723085 > 686.1299999999994 > 418.4300000000002 > 51 > 0 > 2.83e-02 g/l > bombesin > 0 > DB11724 > investigational > Bombesin > Bombesin dihydrochloride $$$$