Mrv2304 09132316562D 126132 0 0 1 0 999 V2000 -4.7868 4.4926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3388 3.8795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0839 3.0949 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6359 2.4818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 2.9233 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0220 2.1387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8235 1.9431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6352 2.0904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0548 1.1512 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.8563 0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4264 1.5519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2791 2.3637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0056 2.7546 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6019 2.1845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2440 1.4412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4847 0.5549 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 0.0309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8943 0.3208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9868 -0.7828 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6240 -1.3067 0.0000 C 0 0 0 0 0 0 0 0 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0 0 0 0 4.3266 0.3456 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 1.4493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0563 1.9733 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 1.6834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4660 2.2073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9638 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6466 1.7392 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 2.4878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 2.5617 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5186 3.1624 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6969 3.0884 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 3.9133 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 4.3365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9640 4.3151 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9516 5.1400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6599 5.5632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6475 6.3880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3558 6.8112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0763 6.4094 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7846 6.8326 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0887 5.5845 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3805 5.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 3.8919 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 4.6298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3413 5.3183 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 4.6792 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3057 5.4170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8512 6.1056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0277 6.0562 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4267 6.7447 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 7.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3911 3.9906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0438 4.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9331 5.3128 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8072 4.1825 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4598 4.6871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 5.5047 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9179 3.3649 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7249 3.5364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9798 4.3210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8654 3.9110 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6222 4.6993 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6871 3.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0338 4.7335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 1 0 0 0 3 5 1 0 0 0 0 5 6 1 1 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 0 0 0 0 9 10 1 1 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 2 0 0 0 0 11 15 1 0 0 0 0 9 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 19 17 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 19 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 25 23 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 25 29 1 1 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 32 30 1 0 0 0 0 32 33 1 1 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 1 0 0 0 0 32 38 1 0 0 0 0 38 39 1 0 0 0 0 39 40 2 0 0 0 0 41 39 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 41 45 1 1 0 0 0 45 46 1 0 0 0 0 46 47 2 0 0 0 0 48 46 1 0 0 0 0 48 49 1 1 0 0 0 49 50 1 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 53 54 1 0 0 0 0 53 55 2 0 0 0 0 48 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 2 0 0 0 0 59 57 1 0 0 0 0 59 60 1 1 0 0 0 60 61 1 0 0 0 0 61 62 2 0 0 0 0 62 63 1 0 0 0 0 63 64 1 0 0 0 0 64 65 2 0 0 0 0 61 65 1 0 0 0 0 65 66 1 0 0 0 0 66 67 2 0 0 0 0 67 68 1 0 0 0 0 68 69 2 0 0 0 0 64 69 1 0 0 0 0 59 70 1 0 0 0 0 70 71 1 0 0 0 0 71 72 2 0 0 0 0 73 71 1 0 0 0 0 73 74 1 1 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 78 80 2 0 0 0 0 73 81 1 0 0 0 0 81 82 1 0 0 0 0 82 83 2 0 0 0 0 84 82 1 0 0 0 0 84 85 1 1 0 0 0 85 86 1 0 0 0 0 86 87 1 0 0 0 0 86 88 1 0 0 0 0 84 89 1 0 0 0 0 89 90 1 0 0 0 0 90 91 2 0 0 0 0 92 90 1 0 0 0 0 92 93 1 0 0 0 0 93 94 1 0 0 0 0 94 95 2 0 0 0 0 96 94 1 0 0 0 0 96 97 1 1 0 0 0 97 98 1 0 0 0 0 98 99 2 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 101103 1 0 0 0 0 103104 2 0 0 0 0 98104 1 0 0 0 0 96105 1 0 0 0 0 105106 1 0 0 0 0 106107 2 0 0 0 0 108106 1 0 0 0 0 108109 1 1 0 0 0 109110 1 0 0 0 0 110111 1 0 0 0 0 111112 1 0 0 0 0 112113 1 0 0 0 0 108114 1 0 0 0 0 114115 1 0 0 0 0 115116 2 0 0 0 0 117115 1 0 0 0 0 117118 1 1 0 0 0 118119 1 0 0 0 0 117120 1 0 0 0 0 120121 1 0 0 0 0 5121 1 0 0 0 0 121122 2 0 0 0 0 92123 1 1 0 0 0 123124 1 1 0 0 0 123125 1 0 0 0 0 125126 1 0 0 0 0 M END > DB18169 > drugbank > CC[C@H](C)[C@@H]1NC(=O)[C@H](CC2=CNC=N2)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC2=CNC3=C2C=CC=C3)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC1=O)[C@@H](C)CC > InChI=1S/C84H131N25O17/c1-7-47(5)67-79(123)103-59(37-46(3)4)71(115)96-56(23-15-33-92-83(87)88)70(114)101-61(39-50-41-94-54-20-10-9-19-53(50)54)72(116)98-58(24-16-34-93-84(89)90)82(126)108-35-17-25-65(108)77(121)99-57(22-12-14-32-86)81(125)109-36-18-26-66(109)78(122)104-63(43-110)76(120)102-62(40-51-42-91-45-95-51)74(118)107-68(48(6)8-2)80(124)105-64(44-111)75(119)97-55(21-11-13-31-85)69(113)100-60(73(117)106-67)38-49-27-29-52(112)30-28-49/h9-10,19-20,27-30,41-42,45-48,55-68,94,110-112H,7-8,11-18,21-26,31-40,43-44,85-86H2,1-6H3,(H,91,95)(H,96,115)(H,97,119)(H,98,116)(H,99,121)(H,100,113)(H,101,114)(H,102,120)(H,103,123)(H,104,122)(H,105,124)(H,106,117)(H,107,118)(H4,87,88,92)(H4,89,90,93)/t47-,48-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-/m0/s1 > IZEYWQHWXBTEIK-POJYALDXSA-N > C84H131N25O17 > 1763.13 > 1762.015477858 > 26 > 257 > 19.2284525000715 > 185.98856793741788 > 0 > 25 > 0 > 0 > N-{3-[(3S,6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-3,30-bis(4-aminobutyl)-24,36-bis[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-33,42-bis(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-39-[(1H-imidazol-4-yl)methyl]-15-[(1H-indol-3-yl)methyl]-21-(2-methylpropyl)-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,4,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{6,10}]octatetracontan-12-yl]propyl}guanidine > -5.216495766840164 > 1 > 4 > 7 > 4 > 9.356554418117295 > 12.208290967865194 > 670.8199999999999 > 482.2734 > 30 > 0 > N-{3-[(3S,6S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-3,30-bis(4-aminobutyl)-24,36-bis[(2S)-butan-2-yl]-18-(3-carbamimidamidopropyl)-33,42-bis(hydroxymethyl)-27-[(4-hydroxyphenyl)methyl]-39-(1H-imidazol-4-ylmethyl)-15-(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,4,10,13,16,19,22,25,28,31,34,37,40,43-tetradecaazatricyclo[43.3.0.0^{6,10}]octatetracontan-12-yl]propyl}guanidine > 0 > DB18169 > investigational > CP-12 > CYCLIZED P12 (PEPTIDE BOND BETWEEN THE CARBOXY AND AMINO-TERMINAL ENDS OF THE LINEAR PEPTIDE PSHISKYILRWRPK); PROLYL-L-SERYL-L-HISTIDYL-L-ISOLEUCYL-L-SERYL-L-LYSYL-L-TYROSYL-L-ISOLEUCYL-L-LEUCYL- L-ARGINYL-L-TRYPTOPHANYL-L-ARGINYL-L-PROLYL-L-LYSYL), CYCLO (1-14) $$$$