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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9012 -1.0493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 -1.4596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1847 -2.2846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6813 2.6743 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6506 3.4987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0348 3.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3938 3.9076 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4606 -0.2090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 0.2176 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0423 -1.0177 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 -0.1927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7546 1.0427 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 1.4531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 2.2781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8198 -2.6764 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7976 -3.5011 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1078 -3.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 -3.9047 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6786 0.2082 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -0.2188 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0967 1.0166 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 0.1916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3845 -1.0438 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -1.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0967 -2.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 2.6721 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9459 3.4970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2478 3.9094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 3.9094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8171 -0.2104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 0.2041 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2426 -1.0312 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 -0.2063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5303 1.0291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 1.4396 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2426 2.2647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1015 -2.6790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0989 -3.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3851 -3.9094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8138 -3.9094 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9587 0.2033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -0.2134 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3828 1.0220 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 0.1969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -1.0384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 -1.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3828 -2.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2406 2.6711 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2463 3.4961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5283 3.9033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.9570 3.9033 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0987 -0.2130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8135 0.1988 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5258 -1.0365 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5258 -0.2116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8135 1.0238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5258 1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5258 2.2592 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2381 0.1988 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8 16 1 0 0 0 0 19 27 1 0 0 0 0 30 38 1 0 0 0 0 41 49 1 0 0 0 0 52 60 1 0 0 0 0 63 71 1 0 0 0 0 74 82 1 0 0 0 0 85 93 1 0 0 0 0 96100 1 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 0 0 0 0 8 7 2 0 0 0 0 6 9 1 1 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 1 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 19 18 2 0 0 0 0 17 20 1 6 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 12 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 27 28 1 0 0 0 0 28 30 1 0 0 0 0 30 29 2 0 0 0 0 28 31 1 1 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 23 1 0 0 0 0 34 35 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 38 39 1 0 0 0 0 39 41 1 0 0 0 0 41 40 2 0 0 0 0 39 42 1 6 0 0 0 42 43 1 0 0 0 0 43 44 1 0 0 0 0 44 34 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 46 48 2 0 0 0 0 49 50 1 0 0 0 0 50 52 1 0 0 0 0 52 51 2 0 0 0 0 50 53 1 1 0 0 0 53 54 1 0 0 0 0 54 55 1 0 0 0 0 55 45 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 0 0 0 0 57 59 2 0 0 0 0 60 61 1 0 0 0 0 61 63 1 0 0 0 0 63 62 2 0 0 0 0 61 64 1 6 0 0 0 64 65 1 0 0 0 0 65 66 1 0 0 0 0 66 56 1 0 0 0 0 67 68 1 0 0 0 0 68 69 1 0 0 0 0 68 70 2 0 0 0 0 71 72 1 0 0 0 0 72 74 1 0 0 0 0 74 73 2 0 0 0 0 72 75 1 1 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 67 1 0 0 0 0 78 79 1 0 0 0 0 79 80 1 0 0 0 0 79 81 2 0 0 0 0 82 83 1 0 0 0 0 83 85 1 0 0 0 0 85 84 2 0 0 0 0 83 86 1 6 0 0 0 86 87 1 0 0 0 0 87 88 1 0 0 0 0 88 78 1 0 0 0 0 89 90 1 0 0 0 0 90 91 1 0 0 0 0 90 92 2 0 0 0 0 93 94 1 0 0 0 0 94 96 1 0 0 0 0 96 95 2 0 0 0 0 94 97 1 1 0 0 0 97 98 1 0 0 0 0 98 99 1 0 0 0 0 99 89 1 0 0 0 0 M END > DB12648 > drugbank > N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O > InChI=1S/C54H110N36O10/c55-28(10-1-19-74-46(56)57)37(91)83-29(11-2-20-75-47(58)59)38(92)84-30(12-3-21-76-48(60)61)39(93)85-31(13-4-22-77-49(62)63)40(94)86-32(14-5-23-78-50(64)65)41(95)87-33(15-6-24-79-51(66)67)42(96)88-34(16-7-25-80-52(68)69)43(97)89-35(17-8-26-81-53(70)71)44(98)90-36(45(99)100)18-9-27-82-54(72)73/h28-36H,1-27,55H2,(H,83,91)(H,84,92)(H,85,93)(H,86,94)(H,87,95)(H,88,96)(H,89,97)(H,90,98)(H,99,100)(H4,56,57,74)(H4,58,59,75)(H4,60,61,76)(H4,62,63,77)(H4,64,65,78)(H4,66,67,79)(H4,68,69,80)(H4,70,71,81)(H4,72,73,82)/t28-,29-,30-,31-,32-,33-,34-,35-,36-/m0/s1 > XUNKPNYCNUKOAU-VXJRNSOOSA-N > C54H110N36O10 > 1423.716 > 1422.920563886 > 38 > 210 > 8.873828344208857 > 150.63349423125143 > 0 > 37 > 0 > 0 > (2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid > -3.14 > -13.063024229333333 > -3.65 > 0 > 9 > 0 > 9 > 12.846803906477325 > 853.2199999999999 > 459.70870000000014 > 53 > 0 > 3.17e-01 g/l > (2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide > 0 > DB12648 > investigational > Nona-arginine > Nona-L-arginine $$$$