-1PEPTIDE1{A.L.Y.A.S.K.L.S.[am]}$$$$CHEMBL448105-1-1PEPTIDE1{A.L.Y.A.S.K.L.S.[am]}$$$$-1CHEMBL448105CHEMBL448105CHEMBL448105CHEMBL448105-3.611C39H66N10O11851.02131360851.020.183359.520.04N27CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O RDKit 2D 60 60 0 0 1 0 0 0 0 0999 V2000 7.7792 -10.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6667 -17.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2833 -5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8917 -3.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1833 -7.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -14.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4833 -8.2625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6667 -18.7792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4792 -9.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3292 -8.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -3.7458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3708 -15.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.9625 -19.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0250 -7.4958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7792 -12.0167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8875 -5.2542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5917 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3708 -16.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0208 -5.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9625 -21.0333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1875 -6.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0750 -12.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8208 -9.9167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9333 -3.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3208 -5.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7083 -16.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 -14.8708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1458 -8.1083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3667 -7.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5958 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0000 -21.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0667 -17.2708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 -9.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9208 -21.6333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3750 -10.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1792 -10.5083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2625 -18.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2958 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7125 -7.6667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3000 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3417 1.3500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 14.2625 -17.5833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 -9.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7708 -16.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -5.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 -12.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6750 -8.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -10.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3750 -10.5208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6750 -9.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6208 -7.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7292 -17.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 -15.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6583 -5.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 18 1 0 3 11 1 0 4 16 1 0 5 7 1 0 6 22 1 0 9 7 1 6 8 2 1 0 9 1 1 0 10 14 1 0 17 11 1 1 12 6 1 0 13 8 1 1 14 19 1 0 15 1 1 0 16 21 1 0 17 4 1 0 18 12 1 6 19 3 1 0 20 13 1 0 21 5 1 0 22 15 1 1 23 1 2 0 24 4 2 0 25 3 2 0 26 2 2 0 27 6 2 0 28 5 2 0 29 10 2 0 30 17 1 0 31 20 2 0 19 32 1 1 33 18 1 0 34 10 1 0 35 20 1 0 36 30 1 0 37 45 1 0 38 34 1 0 39 9 1 0 40 13 1 0 41 36 2 0 42 36 1 0 43 53 1 0 44 41 1 0 45 42 2 0 46 37 1 0 47 40 1 0 48 39 1 0 49 33 1 0 50 32 1 0 51 22 1 0 21 52 1 1 53 56 1 0 34 54 1 6 55 51 1 0 56 55 1 0 57 50 1 0 58 49 1 0 59 49 1 0 60 50 1 0 37 44 2 0 M END > <chembl_id> CHEMBL448105 > <chembl_pref_name> NoneInChI=1S/C39H66N10O11/c1-20(2)15-27(45-33(54)22(5)41)37(58)47-29(17-24-10-12-25(52)13-11-24)36(57)43-23(6)34(55)49-31(19-51)39(60)44-26(9-7-8-14-40)35(56)46-28(16-21(3)4)38(59)48-30(18-50)32(42)53/h10-13,20-23,26-31,50-52H,7-9,14-19,40-41H2,1-6H3,(H2,42,53)(H,43,57)(H,44,60)(H,45,54)(H,46,56)(H,47,58)(H,48,59)(H,49,55)/t22-,23-,26-,27-,28-,29-,30-,31-/m0/s1VWRQXSZGVCPPJA-LXPLJTSZSA-NProtein-1-1BOTH-1-1PEPTIDE1{[meR].K.P.W.[Tle].L}$$$$CHEMBL266571-1-1PEPTIDE1{[meR].K.P.W.[Tle].L}$$$$-1CHEMBL266571CHEMBL266571CHEMBL266571CHEMBL2665710.802C41H67N11O7826.0691159826.060.292289.750.04N23CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C RDKit 2D 59 61 0 0 0 0 0 0 0 0999 V2000 -3.7975 -9.4284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0851 -9.8457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7956 -8.6027 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5080 -8.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4998 -7.3575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2055 -6.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0933 -10.6672 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -9.8503 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -9.4440 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6611 -10.6760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3775 -11.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3836 -11.9144 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 -8.6224 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -8.5723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1911 -8.1299 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9284 -8.6328 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6644 -8.2494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8923 -9.4565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5858 -9.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 -7.4257 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0913 -8.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7848 -8.7669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1337 -7.4966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7486 -9.5906 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2100 -8.8322 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9438 -8.4550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1738 -9.6558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8674 -10.1024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8665 -10.9277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6012 -9.7254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9863 -7.6314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4652 -9.4048 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2250 -9.8629 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0010 -10.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8303 -10.6796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1166 -9.9178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0989 -12.3220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3515 -9.6002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -10.9323 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6335 -10.7261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0559 -11.3053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 -12.0995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0668 -12.3098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6486 -11.7258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1277 -6.6657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9592 -7.5107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3081 -7.4802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2298 -9.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5176 -9.8310 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 -6.9382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9230 -5.6968 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -5.7014 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -9.4364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2329 -8.1890 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3574 -8.6971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5163 -8.3855 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6352 -8.9003 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 -13.1461 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8751 -10.2378 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8 9 1 0 8 10 1 6 10 11 1 0 11 12 1 0 9 33 1 0 9 13 2 0 32 14 1 6 14 15 2 0 16 17 1 0 16 18 1 6 18 19 1 0 17 20 2 0 21 22 1 0 21 23 1 0 22 24 2 0 25 26 1 0 25 27 1 6 27 28 1 0 28 29 1 0 28 30 1 0 26 31 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 32 1 0 12 37 1 0 19 40 1 0 38 19 2 0 39 40 1 0 39 44 2 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 23 45 1 0 23 46 1 0 23 47 1 0 1 2 1 0 1 3 1 1 3 4 1 0 4 5 1 0 2 7 2 0 49 48 1 0 49 1 1 0 14 54 1 0 54 16 1 0 6 51 1 0 17 55 1 0 21 55 1 1 22 56 1 0 56 25 1 0 6 52 2 0 26 57 1 0 5 50 1 0 50 6 1 0 37 58 1 0 53 8 1 0 2 53 1 0 39 59 1 0 59 38 1 0 M END > <chembl_id> CHEMBL266571 > <chembl_pref_name> NoneInChI=1S/C41H67N11O7/c1-24(2)21-31(39(58)59)50-37(56)33(41(3,4)5)51-35(54)30(22-25-23-47-27-14-8-7-13-26(25)27)49-36(55)32-17-12-20-52(32)38(57)29(15-9-10-18-42)48-34(53)28(45-6)16-11-19-46-40(43)44/h7-8,13-14,23-24,28-33,45,47H,9-12,15-22,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,46)/t28-,29-,30-,31-,32-,33+/m0/s1CPFQZWHHAOAIFM-YTTLQHOZSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X833].[dP].W.[Tle].[X454]}$$$$CHEMBL268600-1-1PEPTIDE1{[X833].[dP].W.[Tle].[X454]}$$$$-1CHEMBL268600CHEMBL268600CHEMBL268600CHEMBL2686001.282C42H71N11O6826.1010959826.100.342278.170.03N24CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCN=C(N)N)C(C)(C)C RDKit 2D 59 61 0 0 1 0 0 0 0 0999 V2000 2.0917 -4.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -0.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1167 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -2.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 -4.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 -1.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 -3.5667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6625 -0.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9167 -5.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5667 -4.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2250 -3.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 0.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8000 -4.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9042 -3.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 1.1458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6750 -5.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2750 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0708 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -3.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1917 -4.7792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3250 -1.2417 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5542 -1.9792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6917 1.5583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0417 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 -1.5125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -0.1292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5500 -4.9917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -4.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0667 1.5250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 -4.4042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -7.7292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7167 -5.5375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9292 -5.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5167 -4.6000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 0.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 0.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2917 -1.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2292 0.1083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2750 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6542 -5.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -6.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0875 2.3500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4958 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -6.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3792 -5.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7750 1.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4167 -0.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 -5.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9917 -5.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 3 1 1 4 9 1 0 5 18 1 0 6 7 1 0 7 14 1 0 8 1 1 0 9 6 1 0 10 3 1 0 11 4 1 0 12 13 1 0 13 5 2 0 14 10 1 0 15 31 2 0 16 11 1 0 17 5 1 0 14 18 1 6 19 16 1 0 20 17 2 0 9 21 1 1 22 15 1 0 23 27 1 0 24 2 2 0 25 3 2 0 26 4 2 0 27 2 1 0 28 7 2 0 29 19 2 0 16 30 1 6 31 47 1 0 32 15 1 0 33 1 1 0 34 23 1 0 35 19 1 0 36 41 1 0 37 49 1 0 38 8 1 0 39 33 1 0 40 17 1 0 41 34 1 0 42 30 1 0 43 21 1 0 44 21 1 0 45 21 1 0 46 20 1 0 47 52 1 0 27 48 1 6 49 53 1 0 50 35 1 0 41 51 1 1 52 51 1 0 53 54 1 0 54 48 1 0 55 42 1 0 56 42 1 0 57 50 1 0 58 40 2 0 59 58 1 0 39 38 1 0 20 12 1 0 46 59 2 0 M END > <chembl_id> CHEMBL268600 > <chembl_pref_name> NoneInChI=1S/C42H71N11O6/c1-7-59-40(58)33(22-26(2)3)51-38(56)35(42(4,5)6)52-36(54)32(23-27-24-48-30-16-9-8-15-29(27)30)50-37(55)34-18-13-21-53(34)39(57)31(17-10-11-19-43)49-25-28(44)14-12-20-47-41(45)46/h8-9,15-16,24,26,28,31-35,48-49H,7,10-14,17-23,25,43-44H2,1-6H3,(H,50,55)(H,51,56)(H,52,54)(H4,45,46,47)/t28-,31-,32-,33-,34+,35+/m0/s1VIQMOELTQCVDEP-PYRHRAGMSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X12].[dP].W.[Tle].[X454]}$$$$CHEMBL6562-1-1PEPTIDE1{[X12].[dP].W.[Tle].[X454]}$$$$-1CHEMBL6562CHEMBL6562CHEMBL6562CHEMBL65622.352C42H71N9O6798.0910857798.090.162239.790.06N24CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C RDKit 2D 57 59 0 0 1 0 0 0 0 0999 V2000 2.0375 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 -4.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -0.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -4.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 -1.9875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1792 -2.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7542 -4.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8917 -1.1917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4750 -3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -0.0125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -5.5167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5125 -4.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1667 -3.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3042 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -3.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 1.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6167 -5.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2167 -0.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -3.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -4.7542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 -1.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.9542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 1.5750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9875 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4917 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0167 1.5458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -0.6625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -7.7042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6625 -5.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -5.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -4.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -3.9792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 0.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3292 0.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2417 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1792 0.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2167 -6.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6042 -5.2167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -6.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 2.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5458 -3.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3250 -5.6375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 1.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3667 -0.0667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -2.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7542 2.7708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0625 -5.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9417 -5.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 3 1 1 4 9 1 0 5 17 1 0 6 7 1 0 7 14 1 0 8 1 1 0 9 6 1 0 10 3 1 0 11 4 1 0 12 13 1 0 13 5 2 0 14 10 1 0 15 11 1 0 16 5 1 0 14 17 1 6 18 15 1 0 19 16 2 0 9 20 1 1 21 25 1 0 22 2 2 0 23 3 2 0 24 4 2 0 25 2 1 0 26 7 2 0 27 18 2 0 15 28 1 6 29 1 1 0 30 21 1 0 31 18 1 0 32 38 1 0 33 46 1 0 34 45 1 0 35 8 1 0 36 29 1 0 37 16 1 0 38 30 1 0 39 28 1 0 40 20 1 0 41 20 1 0 42 20 1 0 43 19 1 0 25 44 1 6 45 49 1 0 46 50 1 0 47 31 1 0 38 48 1 1 49 51 1 0 50 54 1 0 51 44 1 0 52 39 1 0 53 39 1 0 54 48 1 0 55 47 1 0 56 37 2 0 57 56 1 0 36 35 1 0 19 12 1 0 43 57 2 0 M END > <chembl_id> CHEMBL6562 > <chembl_pref_name> NoneInChI=1S/C42H71N9O6/c1-7-57-41(56)34(23-27(2)3)49-39(54)36(42(4,5)6)50-37(52)33(24-28-25-46-31-17-9-8-16-30(28)31)48-38(53)35-19-14-22-51(35)40(55)32(18-11-13-21-44)47-26-29(45)15-10-12-20-43/h8-9,16-17,25,27,29,32-36,46-47H,7,10-15,18-24,26,43-45H2,1-6H3,(H,48,53)(H,49,54)(H,50,52)/t29-,32-,33-,34-,35+,36+/m0/s1LVROVYGTQUFAMB-KHNYIJCKSA-NProtein-1-1BOTH-1-1PEPTIDE1{K.P.W.[Tle].L}$$$$CHEMBL380726-1-1PEPTIDE1{K.P.W.[Tle].L}$$$$-1CHEMBL380726CHEMBL380726CHEMBL380726CHEMBL3807261.792C34H53N7O6655.847747655.840.262212.740.13N16CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(C)(C)C)C(=O)O RDKit 2D 47 49 0 0 1 0 0 0 0 0999 V2000 2.2042 -4.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2542 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -4.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 -2.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 -4.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -4.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1542 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.0542 -4.3917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4667 -2.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5292 -1.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4667 -4.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3417 -1.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6792 -5.1792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 -3.5042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4792 -5.2542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7417 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5292 -5.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9792 -4.2167 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -3.9792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -0.3667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9042 -5.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9542 -5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -1.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -6.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5542 -6.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7917 -6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4417 -0.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9542 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -1.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7167 -2.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5042 -1.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 -0.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7417 0.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 3 1 6 4 9 1 0 5 18 1 0 6 7 1 0 7 14 1 0 8 1 1 0 9 6 1 0 10 3 1 0 11 4 1 0 12 13 1 0 13 5 2 0 14 10 1 0 15 11 1 0 16 5 1 0 17 15 1 0 14 18 1 1 19 16 2 0 9 20 1 6 21 2 2 0 22 3 2 0 23 4 2 0 24 7 2 0 25 2 1 0 26 17 2 0 15 27 1 1 28 1 1 0 29 17 1 0 30 25 1 0 31 41 1 0 32 8 1 0 33 28 1 0 34 16 1 0 35 27 1 0 36 20 1 0 37 20 1 0 38 20 1 0 39 19 1 0 25 40 1 1 41 42 1 0 42 43 1 0 43 40 1 0 44 35 1 0 45 35 1 0 46 34 2 0 47 46 1 0 32 33 1 0 12 19 1 0 47 39 2 0 M END > <chembl_id> CHEMBL380726 > <chembl_pref_name> NoneInChI=1S/C34H53N7O6/c1-20(2)17-26(33(46)47)39-31(44)28(34(3,4)5)40-29(42)25(18-21-19-37-24-13-7-6-11-22(21)24)38-30(43)27-14-10-16-41(27)32(45)23(36)12-8-9-15-35/h6-7,11,13,19-20,23,25-28,37H,8-10,12,14-18,35-36H2,1-5H3,(H,38,43)(H,39,44)(H,40,42)(H,46,47)/t23-,25-,26-,27-,28+/m0/s1MEOLJNZRWYJYQU-FWWXEKRMSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X12].[dP].W.I.L}$$$$CHEMBL427604-1-1PEPTIDE1{[X12].[dP].W.I.L}$$$$-1CHEMBL427604CHEMBL427604CHEMBL427604CHEMBL4276041.882C40H67N9O6770.039955770.030.092250.790.07N25CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O RDKit 2D 55 57 0 0 1 0 0 0 0 0999 V2000 -0.1500 -3.7625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2500 -4.0917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 -1.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -4.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -2.1667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4917 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 -4.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4792 -3.3250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5167 -0.4375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -4.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -1.4000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2500 -3.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2542 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 -0.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4792 -5.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5417 0.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8167 -3.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2542 -5.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -3.5500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -2.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8042 -4.6792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8417 -1.7917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9375 -1.7750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 1.1500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8875 -0.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8375 -4.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 -0.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 -3.9667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -7.3375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -0.1792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1542 -5.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6500 -4.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8792 -5.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -3.5500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 -6.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6958 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -6.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4208 -1.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1625 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1750 -0.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8750 -2.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -6.0792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9583 -5.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9167 0.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2542 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1458 -2.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0417 -6.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 -6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 3 1 1 4 12 1 0 5 18 1 0 6 7 1 0 7 14 1 0 8 1 1 0 9 3 1 0 10 4 1 0 11 13 1 0 12 6 1 1 13 5 2 0 14 9 1 6 15 10 1 6 16 5 1 0 17 15 1 0 14 18 1 0 19 16 2 0 24 20 1 6 21 2 2 0 22 3 2 0 23 4 2 0 24 2 1 0 25 7 2 0 26 17 2 0 15 27 1 0 28 1 1 0 12 29 1 0 30 17 1 0 31 20 1 0 38 32 1 1 33 42 1 0 34 43 1 0 8 35 1 0 36 28 1 0 37 16 1 0 38 31 1 0 39 27 1 0 40 19 1 0 24 41 1 0 42 48 1 0 43 47 1 0 44 29 1 0 29 45 1 6 38 46 1 0 47 52 1 0 48 49 1 0 49 41 1 0 50 39 1 0 51 39 1 0 52 46 1 0 53 44 1 0 54 37 2 0 55 54 1 0 35 36 1 0 11 19 1 0 40 55 2 0 M END > <chembl_id> CHEMBL427604 > <chembl_pref_name> NoneInChI=1S/C40H67N9O6/c1-5-26(4)35(38(52)47-33(40(54)55)21-25(2)3)48-36(50)32(22-27-23-44-30-15-7-6-14-29(27)30)46-37(51)34-17-12-20-49(34)39(53)31(16-9-11-19-42)45-24-28(43)13-8-10-18-41/h6-7,14-15,23,25-26,28,31-35,44-45H,5,8-13,16-22,24,41-43H2,1-4H3,(H,46,51)(H,47,52)(H,48,50)(H,54,55)/t26-,28-,31-,32-,33-,34+,35-/m0/s1IXQSLTQEPOPVAT-KGAIBMCASA-NProtein-1-1BOTH-1-1PEPTIDE1{[X500].[dP].W.[Tle].[X454]}$$$$CHEMBL265671-1-1PEPTIDE1{[X500].[dP].W.[Tle].[X454]}$$$$-1CHEMBL265671CHEMBL265671CHEMBL265671CHEMBL2656713.422C42H70N8O6783.079756783.070.082213.770.06N24CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NCCCCCCN)C(C)(C)C RDKit 2D 56 58 0 0 1 0 0 0 0 0999 V2000 2.0042 -4.3292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4167 -4.2792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5625 -0.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0292 -4.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 -1.9250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1500 -2.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7250 -4.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -3.4875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 0.0500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8292 -5.4542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4792 -4.7667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1375 -3.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2667 0.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 -4.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8167 -3.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2875 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5875 -5.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1875 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -3.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1042 -4.6917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 -1.1542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4667 -1.8917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6042 1.6375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 0.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 -4.9042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -3.9167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9792 1.6083 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.6000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -7.6417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6292 -5.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8417 -5.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 -4.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6500 0.4083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2917 0.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2042 -1.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1875 -5.9417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5667 -5.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0042 -6.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 2.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -3.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -6.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -1.8417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2917 -5.5750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6875 1.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3292 -0.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5833 -3.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8625 -2.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7250 2.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0292 -5.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 -5.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 3 1 1 4 9 1 0 5 17 1 0 6 7 1 0 7 14 1 0 8 1 1 0 9 6 1 0 10 3 1 0 11 4 1 0 12 13 1 0 13 5 2 0 14 10 1 0 15 11 1 0 16 5 1 0 14 17 1 6 18 15 1 0 19 16 2 0 9 20 1 1 21 2 2 0 22 3 2 0 23 4 2 0 24 7 2 0 25 2 1 0 26 18 2 0 15 27 1 6 28 1 1 0 29 25 1 0 30 18 1 0 31 44 1 0 32 43 1 0 33 8 1 0 34 28 1 0 35 16 1 0 36 27 1 0 37 20 1 0 38 20 1 0 39 20 1 0 40 19 1 0 41 29 1 0 25 42 1 6 43 47 1 0 44 48 1 0 45 30 1 0 46 41 1 0 47 49 1 0 48 53 1 0 49 42 1 0 50 36 1 0 51 36 1 0 52 46 1 0 53 52 1 0 54 45 1 0 55 35 2 0 56 55 1 0 34 33 1 0 19 12 1 0 40 56 2 0 M END > <chembl_id> CHEMBL265671 > <chembl_pref_name> NoneInChI=1S/C42H70N8O6/c1-7-56-41(55)34(25-28(2)3)48-39(53)36(42(4,5)6)49-37(51)33(26-29-27-46-31-18-11-10-17-30(29)31)47-38(52)35-20-16-24-50(35)40(54)32(19-12-14-22-44)45-23-15-9-8-13-21-43/h10-11,17-18,27-28,32-36,45-46H,7-9,12-16,19-26,43-44H2,1-6H3,(H,47,52)(H,48,53)(H,49,51)/t32-,33-,34-,35+,36+/m0/s1GTZOSACOASNOSD-YQYWCZHNSA-NProtein-1-1BOTH-1-1PEPTIDE1{K.F.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$CHEMBL266306-1-1PEPTIDE1{K.F.Y.C.N.G.K.R.V.C.V.C.R.[am]}$$$$-1CHEMBL266306CHEMBL266306CHEMBL266306CHEMBL266306C67H111N23O15S31574.971574.97CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O RDKit 2D 108109 0 0 1 0 0 0 0 0999 V2000 16.4417 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7417 -4.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3042 -4.4917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.0125 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0 0 0 0 0 0 20.0250 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.7292 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8500 -2.0042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1708 -4.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.5917 -5.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7042 -5.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 22.8917 -5.7292 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 17.8792 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1750 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9875 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2667 -6.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -2.9375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4167 -1.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8625 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 -2.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -1.2875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2750 -1.2875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.5792 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4292 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.3167 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2917 -6.5542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0375 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -3.2417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8625 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8750 -1.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7417 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.3042 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0125 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.4417 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5583 -6.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6750 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0375 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2917 -5.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1417 -2.8375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1417 -2.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1625 -2.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2625 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9750 -6.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5708 -7.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 22 1 0 3 5 1 0 4 21 1 0 5 15 1 0 6 19 1 0 7 16 1 0 8 4 1 0 9 14 1 0 10 20 1 0 11 1 1 0 12 2 1 0 13 25 1 0 14 17 1 0 15 11 1 0 16 12 1 0 17 6 1 0 18 23 1 0 19 26 1 0 20 29 1 0 21 1 1 0 22 3 1 0 23 30 1 0 24 7 1 0 25 38 1 0 26 28 1 0 26 27 1 1 28 37 1 0 29 9 1 0 30 10 1 0 31 61 2 0 32 60 2 0 33 40 1 0 34 39 1 0 35 27 1 0 36 34 1 0 37 62 1 0 38 8 1 0 39 13 1 0 40 24 1 0 41 31 1 0 42 32 1 0 43 2 2 0 44 1 2 0 45 5 2 0 46 6 2 0 47 7 2 0 48 8 2 0 49 10 2 0 50 9 2 0 51 13 2 0 52 18 2 0 29 53 1 1 30 54 1 6 55 28 2 0 56 33 2 0 57 35 2 0 58 36 2 0 59 18 1 0 60 89 1 0 61 90 1 0 62 36 1 0 63 31 1 0 64 32 1 0 65 33 1 0 22 66 1 1 21 67 1 1 68 35 1 0 69 53 1 0 70 84 2 0 71 59 1 0 72 75 1 0 73 77 1 0 74 76 1 0 15 75 1 6 16 76 1 6 17 77 1 6 78 54 1 0 79 69 1 0 80 69 2 0 81 93 1 0 82 92 1 0 83 79 2 0 84 80 1 0 85 70 1 0 38 86 1 6 39 87 1 1 40 88 1 1 89101 1 0 90100 1 0 59 91 1 1 92104 1 0 93103 1 0 94 66 1 0 95 66 1 0 96 67 1 0 97 67 1 0 98 78 2 0 99 78 1 0 100 88 1 0 101 86 1 0 102 87 1 0 103105 1 0 104102 1 0 105 91 1 0 106 99 2 0 107 98 1 0 108106 1 0 70 83 1 0 108107 2 0 M END > <chembl_id> CHEMBL266306 > <chembl_pref_name> NoneInChI=1S/C67H111N23O15S3/c1-35(2)52(64(104)88-49(34-108)63(103)90-53(36(3)4)65(105)87-48(33-107)61(101)81-41(54(72)94)18-12-26-77-66(73)74)89-58(98)43(19-13-27-78-67(75)76)82-57(97)42(17-9-11-25-69)80-51(93)31-79-56(96)46(30-50(71)92)85-62(102)47(32-106)86-60(100)45(29-38-20-22-39(91)23-21-38)84-59(99)44(28-37-14-6-5-7-15-37)83-55(95)40(70)16-8-10-24-68/h5-7,14-15,20-23,35-36,40-49,52-53,91,106-108H,8-13,16-19,24-34,68-70H2,1-4H3,(H2,71,92)(H2,72,94)(H,79,96)(H,80,93)(H,81,101)(H,82,97)(H,83,95)(H,84,99)(H,85,102)(H,86,100)(H,87,105)(H,88,104)(H,89,98)(H,90,103)(H4,73,74,77)(H4,75,76,78)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,52-,53-/m0/s1OFEYYJRLFHSIBC-FREYHWRISA-NProtein-1-1BOTH-1-1PEPTIDE1{G.R.G.D.S.P}$$$$CHEMBL6602-1-1PEPTIDE1{G.R.G.D.S.P}$$$$-1CHEMBL6602CHEMBL6602CHEMBL6602CHEMBL6602-5.89C22H37N9O10587.59101041587.590.282321.960.04N17NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O RDKit 2D 41 41 0 0 1 0 0 0 0 0999 V2000 11.0500 -0.6875 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1417 -1.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2500 -0.6667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4500 -0.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3375 -1.1750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.1667 0.3375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5375 -1.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5292 -2.1875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0417 -0.5667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 -3.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4042 1.0458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6417 -0.6167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2417 -0.5417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8125 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 -1.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -1.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6708 -1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -1.0750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8167 -2.6750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.1292 -2.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 0.3958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0625 0.4708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7292 0.7833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -3.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7250 -2.1625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6833 -2.0917 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8917 -4.2167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8417 -0.5917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6917 -4.2417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.9917 -1.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6375 2.0625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8542 -2.9875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2625 0.3708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -1.0292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1917 0.5458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5625 -0.5167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4667 1.1583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.7000 -0.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 -2.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -3.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -2.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 2 1 0 4 5 1 0 3 5 1 1 6 1 1 0 7 4 1 0 7 8 1 6 9 16 1 0 10 27 2 0 6 11 1 6 12 7 1 0 18 13 1 6 14 8 1 0 15 12 1 0 16 28 1 0 17 13 1 0 18 9 1 0 19 10 1 0 20 2 2 0 21 4 2 0 22 9 2 0 23 11 2 0 24 14 2 0 25 15 2 0 26 17 2 0 27 40 1 0 28 15 1 0 29 10 1 0 30 1 1 0 31 11 1 0 32 14 1 0 3 33 1 0 34 36 1 0 6 35 1 0 36 17 1 0 37 33 1 0 38 30 1 0 18 39 1 0 40 41 1 0 41 39 1 0 38 35 1 0 M END > <chembl_id> CHEMBL6602 > <chembl_pref_name> NoneInChI=1S/C22H37N9O10/c23-8-15(33)28-11(3-1-5-26-22(24)25)18(37)27-9-16(34)29-12(7-17(35)36)19(38)30-13(10-32)20(39)31-6-2-4-14(31)21(40)41/h11-14,32H,1-10,23H2,(H,27,37)(H,28,33)(H,29,34)(H,30,38)(H,35,36)(H,40,41)(H4,24,25,26)/t11-,12-,13-,14-/m0/s1NTEDOEBWPRVVSG-XUXIUFHCSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X12].[dP].Y.[Tle].L}$$$$CHEMBL6508-1-1PEPTIDE1{[X12].[dP].Y.[Tle].L}$$$$-1CHEMBL6508CHEMBL6508CHEMBL6508CHEMBL65081.101C38H66N8O7746.9910953746.990.382255.230.07N23CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C)C(=O)O RDKit 2D 53 54 0 0 1 0 0 0 0 0999 V2000 0.9375 -1.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3667 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5042 0.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4625 -0.3000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6542 -0.4875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5542 -2.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7042 0.4958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6042 -1.4625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7542 1.4708 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4125 -1.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 1.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8000 2.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1417 1.0958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 -1.4792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.6542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9292 -2.8542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0667 0.0708 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0917 0.1208 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9750 -1.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2375 3.0458 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1167 1.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2292 -2.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3917 -2.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6042 2.6333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -1.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2292 -4.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3625 -1.8917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2167 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9792 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.8333 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -5.2125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6375 -3.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -4.0292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2375 -3.2000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6500 -4.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4125 -3.1250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -1.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9292 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3375 0.9083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3792 1.8833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4375 1.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -2.7250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2083 1.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -0.6542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -3.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 0.5958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -3.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4917 0.6250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1667 2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9333 -0.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 7 3 1 1 4 8 1 0 5 6 1 0 6 11 1 0 7 1 1 0 8 5 1 1 9 3 1 0 10 4 1 0 11 9 1 6 12 10 1 6 13 12 1 0 8 14 1 0 19 15 1 6 16 2 2 0 17 3 2 0 18 4 2 0 19 2 1 0 20 6 2 0 11 21 1 0 22 13 2 0 12 23 1 0 24 1 1 0 25 21 1 0 26 13 1 0 27 15 1 0 28 35 2 0 39 29 1 1 30 25 1 0 31 25 2 0 32 45 1 0 33 46 1 0 34 30 2 0 35 31 1 0 7 36 1 0 37 28 1 0 38 24 1 0 39 27 1 0 40 23 1 0 41 14 1 0 42 14 1 0 43 14 1 0 19 44 1 0 45 49 1 0 46 48 1 0 39 47 1 0 48 50 1 0 49 53 1 0 50 44 1 0 51 40 1 0 52 40 1 0 53 47 1 0 36 38 1 0 34 28 1 0 M END > <chembl_id> CHEMBL6508 > <chembl_pref_name> NoneInChI=1S/C38H66N8O7/c1-24(2)21-30(37(52)53)44-35(50)32(38(3,4)5)45-33(48)29(22-25-14-16-27(47)17-15-25)43-34(49)31-13-10-20-46(31)36(51)28(12-7-9-19-40)42-23-26(41)11-6-8-18-39/h14-17,24,26,28-32,42,47H,6-13,18-23,39-41H2,1-5H3,(H,43,49)(H,44,50)(H,45,48)(H,52,53)/t26-,28-,29-,30-,31+,32+/m0/s1GPDCLTFREWTNBN-ZCLHSLMCSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X12].[dP].W.[Tle].L}$$$$CHEMBL269601-1-1PEPTIDE1{[X12].[dP].W.[Tle].L}$$$$-1CHEMBL269601CHEMBL269601CHEMBL269601CHEMBL2696011.882C40H67N9O6770.039955770.030.272250.790.07N23CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCCN)C(C)(C)C)C(=O)O RDKit 2D 55 57 0 0 1 0 0 0 0 0999 V2000 1.4417 -1.5292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8417 -1.8667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8792 1.0208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -1.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8667 0.0583 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0792 -0.1292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 -2.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0917 0.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0667 -1.0917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1042 1.7958 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3167 -2.3792 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -1.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8542 -0.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9042 1.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0667 -2.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1375 2.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4042 -1.4917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8417 -3.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 1.4208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 -1.3167 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -0.4792 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 -2.4542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4292 0.4333 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5292 0.4583 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5667 3.3833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4792 1.3958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7542 -1.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9417 2.9833 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -1.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0208 -1.7417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -5.1042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 2.0458 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7417 -2.8042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9417 -2.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4667 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -1.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2792 1.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7542 1.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7750 2.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9542 2.0083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0042 -3.8167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1083 -2.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8333 1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3542 -4.2667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 0.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -3.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -3.0042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5125 2.3833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 0.9958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5583 -0.0542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6375 -4.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4042 -4.3542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 3 1 1 4 9 1 0 5 18 1 0 6 7 1 0 7 14 1 0 8 1 1 0 9 6 1 1 10 3 1 0 11 4 1 0 12 13 1 0 13 5 2 0 14 10 1 6 15 11 1 6 16 5 1 0 17 15 1 0 14 18 1 0 19 16 2 0 9 20 1 0 25 21 1 6 22 2 2 0 23 3 2 0 24 4 2 0 25 2 1 0 26 7 2 0 27 17 2 0 15 28 1 0 29 1 1 0 30 17 1 0 31 21 1 0 38 32 1 1 33 46 1 0 34 45 1 0 8 35 1 0 36 29 1 0 37 16 1 0 38 31 1 0 39 28 1 0 40 20 1 0 41 20 1 0 42 20 1 0 43 19 1 0 25 44 1 0 45 48 1 0 46 49 1 0 38 47 1 0 48 53 1 0 49 50 1 0 50 44 1 0 51 39 1 0 52 39 1 0 53 47 1 0 54 37 2 0 55 54 1 0 35 36 1 0 12 19 1 0 43 55 2 0 M END > <chembl_id> CHEMBL269601 > <chembl_pref_name> NoneInChI=1S/C40H67N9O6/c1-25(2)21-32(39(54)55)47-37(52)34(40(3,4)5)48-35(50)31(22-26-23-44-29-15-7-6-14-28(26)29)46-36(51)33-17-12-20-49(33)38(53)30(16-9-11-19-42)45-24-27(43)13-8-10-18-41/h6-7,14-15,23,25,27,30-34,44-45H,8-13,16-22,24,41-43H2,1-5H3,(H,46,51)(H,47,52)(H,48,50)(H,54,55)/t27-,30-,31-,32-,33+,34+/m0/s1CANBGLXQLKQPHM-RYNZSIQFSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X833].[dP].W.[Tle].L}$$$$CHEMBL267459-1-1PEPTIDE1{[X833].[dP].W.[Tle].L}$$$$-1CHEMBL267459CHEMBL267459CHEMBL267459CHEMBL2674590.802C40H67N11O6798.0591057798.050.462289.170.04N23CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC[C@@H](N)CCCN=C(N)N)C(C)(C)C)C(=O)O RDKit 2D 57 59 0 0 1 0 0 0 0 0999 V2000 8.1750 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5917 -5.2917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7292 -1.7542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2000 -5.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0167 -2.9375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3167 -3.3167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8917 -5.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0292 -2.1417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6125 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7417 -0.9625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 -6.4667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6417 -5.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3042 -4.1167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8125 -1.6417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4417 -0.5792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8792 -5.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4542 0.2208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9875 -4.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7542 -6.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3542 -1.7292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0167 -1.4292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -4.9292 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -4.1000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4042 -2.1667 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6417 -2.9042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7792 0.6250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.1250 -0.9875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0292 -2.4417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3917 -1.0542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6292 -5.9167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1542 0.5958 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -5.3417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8792 -5.3417 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -8.6542 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.8000 -6.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0167 -6.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6042 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -4.9292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8167 -0.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4667 -0.7167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3792 -2.2250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3167 -0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3542 -6.9542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -2.8542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7417 -6.1667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1792 -7.8292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5917 -4.1000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3042 -3.6792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -7.4167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4625 -6.5875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5042 -1.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8542 0.1708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2000 -6.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.0792 -6.7625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 8 3 1 1 4 9 1 0 5 19 1 0 6 7 1 0 7 14 1 0 8 1 1 0 9 6 1 1 10 3 1 0 11 4 1 0 12 13 1 0 13 5 2 0 14 10 1 6 15 31 2 0 16 11 1 6 17 5 1 0 18 16 1 0 14 19 1 0 20 17 2 0 9 21 1 0 22 15 1 0 27 23 1 6 24 2 2 0 25 3 2 0 26 4 2 0 27 2 1 0 28 7 2 0 29 18 2 0 16 30 1 0 31 47 1 0 32 15 1 0 33 1 1 0 34 18 1 0 35 23 1 0 41 36 1 1 37 49 1 0 8 38 1 0 39 33 1 0 40 17 1 0 41 35 1 0 42 30 1 0 43 21 1 0 44 21 1 0 45 21 1 0 46 20 1 0 47 51 1 0 27 48 1 0 49 52 1 0 41 50 1 0 51 50 1 0 52 53 1 0 53 48 1 0 54 42 1 0 55 42 1 0 56 40 2 0 57 56 1 0 39 38 1 0 20 12 1 0 46 57 2 0 M END > <chembl_id> CHEMBL267459 > <chembl_pref_name> NoneInChI=1S/C40H67N11O6/c1-24(2)20-31(38(56)57)49-36(54)33(40(3,4)5)50-34(52)30(21-25-22-46-28-14-7-6-13-27(25)28)48-35(53)32-16-11-19-51(32)37(55)29(15-8-9-17-41)47-23-26(42)12-10-18-45-39(43)44/h6-7,13-14,22,24,26,29-33,46-47H,8-12,15-21,23,41-42H2,1-5H3,(H,48,53)(H,49,54)(H,50,52)(H,56,57)(H4,43,44,45)/t26-,29-,30-,31-,32+,33+/m0/s1BDDQPVXNVCKAQG-UAKSOMLXSA-NProtein-1-1BOTH-1-1PEPTIDE1{G.L.A.G.R.L.Q.R.L.L.Q.A.S.G.N.H.A.A.G.I.L.T.M}$$$$CHEMBL428140-1-1PEPTIDE1{G.L.A.G.R.L.Q.R.L.L.Q.A.S.G.N.H.A.A.G.I.L.T.M}$$$$-1CHEMBL428140CHEMBL428140CHEMBL428140CHEMBL428140C100H174N34O29S2348.772348.77CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)O RDKit 2D 164164 0 0 1 0 0 0 0 0999 V2000 0.7333 -14.3458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7583 -14.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3417 -12.9750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5500 -9.9208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -12.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.9250 -3.1792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.1667 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.3333 -26.4542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 24.2792 -38.0167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.6750 -22.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.8833 -53.5333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.8750 -14.7417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1333 -34.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5292 -18.6958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.4792 -30.2583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4542 -3.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.9333 -41.9708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9958 -13.5250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -11.2917 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.5375 -1.8083 0.0000 N 0 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0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.1667 -56.4333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 -17.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.3750 -31.7833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.3083 -43.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0708 -16.2333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.3583 -1.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7500 -10.7333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0542 -6.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 28.6792 -44.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2708 -33.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 -16.6583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7708 -19.0583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 27.1875 -44.2542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7625 -33.1542 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.2708 -41.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3750 -8.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -7.8917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 26.7750 -28.6167 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 25.0917 -29.8333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7667 -25.5250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6667 -26.3667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.9750 -56.5583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 23.8750 -57.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3708 -41.0417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 1 3 1 1 4 3 1 0 5 19 1 0 6 29 1 0 7 22 1 0 8 26 1 0 9 27 1 0 10 28 1 0 11 18 1 0 12 30 1 0 13 31 1 0 14 24 1 0 15 25 1 0 16 32 1 0 17 23 1 0 18 21 1 0 19 35 1 0 20 2 1 0 21 34 1 0 22 40 1 0 23 39 1 0 24 38 1 0 25 37 1 0 26 54 1 0 27 53 1 0 28 58 1 0 29 66 1 0 30 65 1 0 31 68 1 0 32 72 1 0 33 5 1 0 34 62 1 0 35 6 1 0 33 36 1 6 37 4 1 0 38 7 1 0 39 9 1 0 40 8 1 0 41 63 1 0 42 79 1 0 43 64 1 0 44 10 1 0 45117 2 0 46116 2 0 47 33 1 0 48 44 1 0 49 67 1 0 50 55 1 0 51 71 1 0 52 73 1 0 53 13 1 0 54 12 1 0 35 55 1 6 56 36 1 0 57 50 1 0 58 41 1 0 59 47 1 0 60 52 1 0 61 51 1 0 62119 1 0 63120 1 0 64118 1 0 65 11 1 0 66 16 1 0 67 20 1 0 68 14 1 0 69 57 2 0 70 48 1 0 71 15 1 0 72 43 1 0 73 17 1 0 74126 1 0 75124 1 0 76125 1 0 77 45 1 0 78 46 1 0 79 50 2 0 80 2 2 0 81 4 2 0 82 7 2 0 83 10 2 0 84 9 2 0 85 5 2 0 86 6 2 0 87 8 2 0 88 14 2 0 89 13 2 0 90 15 2 0 91 16 2 0 92 17 2 0 93 11 2 0 94 12 2 0 95 34 2 0 96 41 2 0 97 43 2 0 98 49 2 0 40 99 1 1 38100 1 6 39101 1 1 37102 1 6 44103 1 1 104 1 1 0 105 56 2 0 106 59 2 0 107 61 2 0 108 60 2 0 109 70 2 0 110 76 2 0 111 75 2 0 112 74 2 0 53113 1 6 54114 1 6 58115 1 6 116150 1 0 117151 1 0 118 61 1 0 119 59 1 0 120 60 1 0 121 45 1 0 122 46 1 0 123 56 1 0 124113 1 0 125115 1 0 126114 1 0 127 76 1 0 128 75 1 0 129 74 1 0 130 49 1 0 67131 1 1 132143 1 0 21133 1 6 134136 1 0 135104 1 0 136 70 1 0 137133 1 0 138 99 1 0 139101 1 0 140102 1 0 141100 1 0 142103 1 0 143131 1 0 68144 1 1 73145 1 6 65146 1 1 66147 1 6 71148 1 1 72149 1 1 150154 1 0 151155 1 0 104152 1 6 153132 1 0 154145 1 0 155144 1 0 156139 1 0 157140 1 0 158140 1 0 159141 1 0 160141 1 0 161138 1 0 162138 1 0 163142 1 0 164142 1 0 165139 1 0 69 42 1 0 M END > <chembl_id> CHEMBL406591 > <chembl_pref_name> NoneInChI=1S/C99H171N35O30S/c1-45(2)31-62(121-74(141)38-100)90(156)124-58(21-24-70(101)137)83(149)113-41-76(143)120-56(19-17-28-110-98(105)106)86(152)129-63(32-46(3)4)91(157)126-60(23-26-72(103)139)88(154)123-57(20-18-29-111-99(107)108)87(153)130-65(34-48(7)8)93(159)131-64(33-47(5)6)92(158)125-59(22-25-71(102)138)85(151)118-53(14)82(148)133-69(43-135)84(150)114-42-77(144)122-68(37-73(104)140)94(160)132-67(36-55-39-109-44-115-55)89(155)119-52(13)80(146)117-50(11)79(145)112-40-75(142)116-51(12)81(147)128-66(35-49(9)10)95(161)134-78(54(15)136)96(162)127-61(97(163)164)27-30-165-16/h39,44-54,56-69,78,135-136H,17-38,40-43,100H2,1-16H3,(H2,101,137)(H2,102,138)(H2,103,139)(H2,104,140)(H,109,115)(H,112,145)(H,113,149)(H,114,150)(H,116,142)(H,117,146)(H,118,151)(H,119,155)(H,120,143)(H,121,141)(H,122,144)(H,123,154)(H,124,156)(H,125,158)(H,126,157)(H,127,162)(H,128,147)(H,129,152)(H,130,153)(H,131,159)(H,132,160)(H,133,148)(H,134,161)(H,163,164)(H4,105,106,110)(H4,107,108,111)/t50-,51-,52-,53-,54+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,78-/m0/s1LOCWSXAFJXJLDF-NMYXIAQXSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X307].L.F}$$$$CHEMBL265408-1-1PEPTIDE1{[X307].L.F}$$$$-1CHEMBL265408CHEMBL265408CHEMBL265408CHEMBL2654082.551C25H40N4O5S508.695535508.69-0.551136.630.22N16CCCCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O RDKit 2D 35 35 0 0 1 0 0 0 0 0999 V2000 7.6750 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -6.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -6.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -7.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -7.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -6.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -6.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -4.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 6 1 0 4 1 1 0 5 9 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 10 1 0 10 2 1 0 11 1 2 0 12 2 2 0 7 13 1 1 14 5 2 0 15 8 2 0 6 16 1 6 17 5 1 0 18 8 1 0 10 19 1 1 20 13 1 0 21 23 1 0 22 16 1 0 23 19 1 0 24 17 1 0 25 21 1 0 26 20 1 0 27 20 2 0 28 24 1 0 29 28 1 0 30 22 1 0 31 22 1 0 32 29 1 0 33 26 2 0 34 27 1 0 35 34 2 0 35 33 1 0 M END > <chembl_id> CHEMBL265408 > <chembl_pref_name> NoneInChI=1S/C25H40N4O5S/c1-5-6-13-26-25(34)29-19(12-14-35-4)22(30)27-20(15-17(2)3)23(31)28-21(24(32)33)16-18-10-8-7-9-11-18/h7-11,17,19-21H,5-6,12-16H2,1-4H3,(H,27,30)(H,28,31)(H,32,33)(H2,26,29,34)/t19-,20-,21-/m0/s1LWUBIGVGNBJAAJ-ACRUOGEOSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X1043].L.F}$$$$CHEMBL7214-1-1PEPTIDE1{[X1043].L.F}$$$$-1CHEMBL7214CHEMBL7214CHEMBL7214CHEMBL72141.771C23H36N4O5S480.635533480.63-0.58136.630.28N14CCNC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O RDKit 2D 33 33 0 0 1 0 0 0 0 0999 V2000 7.1542 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -6.3125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -6.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5625 -6.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2000 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0417 -5.7125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -7.2125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6417 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5250 -6.6125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -6.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -4.8125 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -7.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0042 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1167 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6792 -7.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -8.1125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4792 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7542 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7542 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 3 6 1 0 4 1 1 0 5 9 1 0 6 1 1 0 7 4 1 0 8 7 1 0 9 10 1 0 10 2 1 0 11 1 2 0 12 2 2 0 7 13 1 1 14 5 2 0 15 8 2 0 6 16 1 6 17 5 1 0 18 8 1 0 10 19 1 1 20 13 1 0 21 23 1 0 22 16 1 0 23 19 1 0 24 17 1 0 25 21 1 0 26 20 1 0 27 20 2 0 28 22 1 0 29 22 1 0 30 24 1 0 31 26 2 0 32 27 1 0 33 32 2 0 33 31 1 0 M END > <chembl_id> CHEMBL7214 > <chembl_pref_name> NoneInChI=1S/C23H36N4O5S/c1-5-24-23(32)27-17(11-12-33-4)20(28)25-18(13-15(2)3)21(29)26-19(22(30)31)14-16-9-7-6-8-10-16/h6-10,15,17-19H,5,11-14H2,1-4H3,(H,25,28)(H,26,29)(H,30,31)(H2,24,27,32)/t17-,18-,19-/m0/s1DTHBTQUMXXSSDN-FHWLQOOXSA-NProtein-1-1BOTH-1-1PEPTIDE1{[dGlp].E.[dP].[am]}$$$$CHEMBL7003-1-1PEPTIDE1{[dGlp].E.[dP].[am]}$$$$-1CHEMBL7003CHEMBL7003CHEMBL7003CHEMBL7003-1.91C15H22N4O6354.365425354.36-0.14158.900.42N7NC(=O)[C@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H]1CCC(=O)N1 RDKit 2D 25 26 0 0 1 0 0 0 0 0999 V2000 6.6875 -2.4750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0167 -1.2375 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4417 -2.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -2.0625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -2.4750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6167 -1.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1042 -2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -1.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -4.5417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -1.2292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8250 -3.3000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4000 -1.0750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8792 -0.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 -2.3917 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0042 -0.7667 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7750 -3.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7917 -1.7792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9667 -3.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -4.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9917 -2.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5792 -3.4667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 3 6 1 0 4 9 1 0 5 1 1 0 7 6 1 6 7 2 1 0 5 8 1 1 9 3 1 1 10 4 1 0 11 22 1 0 12 2 2 0 13 3 2 0 14 8 2 0 15 10 2 0 7 16 1 0 17 11 2 0 9 18 1 0 19 8 1 0 20 1 1 0 21 18 1 0 22 16 1 0 23 11 1 0 5 24 1 0 25 20 1 0 25 24 1 0 10 21 1 0 M END > <chembl_id> CHEMBL7003 > <chembl_pref_name> NoneInChI=1S/C15H22N4O6/c16-13(23)10-2-1-7-19(10)15(25)9(4-6-12(21)22)18-14(24)8-3-5-11(20)17-8/h8-10H,1-7H2,(H2,16,23)(H,17,20)(H,18,24)(H,21,22)/t8-,9+,10-/m1/s1HYZBGWLLSXSYLX-KXUCPTDWSA-NProtein1-1-1BOTH-1-1PEPTIDE1{[X1086].[dL].F.[dL].F}$$$$CHEMBL7363-1-1PEPTIDE1{[X1086].[dL].F.[dL].F}$$$$-1CHEMBL7363CHEMBL7363CHEMBL7363CHEMBL73634.303C44H60N6O7785.006757785.00-0.202194.830.07N23CCCCNC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O RDKit 2D 57 59 0 0 1 0 0 0 0 0999 V2000 6.1125 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -6.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -6.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -6.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -6.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -7.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -7.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -7.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -6.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.3125 -6.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3125 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -6.3125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2375 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4000 -6.6125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1875 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8292 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3042 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6000 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8292 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 10 1 0 3 12 1 0 4 5 1 0 5 11 1 0 6 2 1 0 7 1 1 0 8 3 1 0 9 15 1 0 10 7 1 0 11 1 1 0 12 6 1 0 13 4 1 0 14 8 1 0 15 13 1 0 16 14 1 0 17 2 2 0 18 3 2 0 19 4 2 0 20 1 2 0 10 21 1 1 13 22 1 1 14 23 1 1 24 9 2 0 25 16 2 0 11 26 1 1 12 27 1 1 28 9 1 0 29 16 1 0 30 21 1 0 31 23 1 0 32 22 1 0 33 27 1 0 34 26 1 0 35 28 1 0 36 31 2 0 37 31 1 0 38 30 2 0 39 30 1 0 40 32 2 0 41 32 1 0 42 35 1 0 43 42 1 0 44 33 1 0 45 33 1 0 46 34 1 0 47 34 1 0 48 43 1 0 49 38 1 0 50 39 2 0 51 36 1 0 52 40 1 0 53 41 2 0 54 37 2 0 55 53 1 0 56 54 1 0 57 50 1 0 57 49 2 0 55 52 2 0 56 51 2 0 M END > <chembl_id> CHEMBL7363 > <chembl_pref_name> NoneInChI=1S/C44H60N6O7/c1-6-7-23-45-44(57)50-37(27-32-19-13-9-14-20-32)42(54)47-34(24-29(2)3)39(51)48-36(26-31-17-11-8-12-18-31)41(53)46-35(25-30(4)5)40(52)49-38(43(55)56)28-33-21-15-10-16-22-33/h8-22,29-30,34-38H,6-7,23-28H2,1-5H3,(H,46,53)(H,47,54)(H,48,51)(H,49,52)(H,55,56)(H2,45,50,57)/t34-,35-,36+,37+,38+/m1/s1VWBSNXDZPWLJMJ-DSVGPAFQSA-NProtein-1-1BOTH-1-1PEPTIDE1{[X257].[dL].F.[dL].F}$$$$CHEMBL7122-1-1PEPTIDE1{[X257].[dL].F.[dL].F}$$$$-1CHEMBL7122CHEMBL7122CHEMBL7122CHEMBL71223.913C43H58N6O7770.976756770.97-0.192194.830.09N21CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)NC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O RDKit 2D 56 58 0 0 1 0 0 0 0 0999 V2000 2.4750 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -6.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -6.3042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -6.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -6.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -6.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9625 -6.6042 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4750 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -7.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -7.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -5.7042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5167 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -7.2042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7917 -6.3042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1542 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -5.4042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -6.3042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -7.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2667 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6750 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1500 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5542 -5.7125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0375 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9167 -6.6042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4375 -5.7042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7125 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2292 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5917 -8.1042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1125 -7.2042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7875 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6667 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -4.5042 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3125 -5.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1917 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3125 -4.8125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2 11 1 0 3 10 1 0 4 12 1 0 5 14 1 0 6 5 1 0 7 3 1 0 8 2 1 0 9 4 1 0 10 8 1 0 11 6 1 0 12 7 1 0 13 1 1 0 14 13 1 0 15 9 1 0 16 15 1 0 17 1 1 0 18 1 2 0 19 3 2 0 20 4 2 0 21 5 2 0 22 2 2 0 10 23 1 1 14 24 1 1 15 25 1 1 26 16 2 0 11 27 1 1 12 28 1 1 29 16 1 0 30 23 1 0 31 25 1 0 32 24 1 0 33 17 1 0 34 27 1 0 35 28 1 0 36 31 2 0 37 31 1 0 38 30 2 0 39 30 1 0 40 32 2 0 41 32 1 0 42 33 1 0 43 33 1 0 44 35 1 0 45 35 1 0 46 34 1 0 47 34 1 0 48 37 2 0 49 38 1 0 50 39 2 0 51 40 1 0 52 41 2 0 53 36 1 0 54 52 1 0 55 50 1 0 56 48 1 0 54 51 2 0 55 49 2 0 56 53 2 0 M END > <chembl_id> CHEMBL7122 > <chembl_pref_name> NoneInChI=1S/C43H58N6O7/c1-27(2)22-33(46-41(53)36(49-43(56)44-29(5)6)25-31-18-12-8-13-19-31)38(50)47-35(24-30-16-10-7-11-17-30)40(52)45-34(23-28(3)4)39(51)48-37(42(54)55)26-32-20-14-9-15-21-32/h7-21,27-29,33-37H,22-26H2,1-6H3,(H,45,52)(H,46,53)(H,47,50)(H,48,51)(H,54,55)(H2,44,49,56)/t33-,34-,35+,36+,37+/m1/s1YJFBNJDVXGRJHI-DWCHZDDLSA-NProtein-1-1BOTH-120/chembl/api/data/molecule?limit=20&offset=20&helm_notation__isnull=false22122