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0 0 0 0 0 0 10.6276 -10.1290 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.5400 -10.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7327 -11.1195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3215 -10.4043 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7044 -8.9849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3428 -9.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9202 -8.7285 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3061 -9.2796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7719 -9.7202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4763 -10.0868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7733 -8.8952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8623 -10.6378 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4856 -10.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4885 -8.4839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0595 -8.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9659 -7.6650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0325 -11.4451 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7958 -6.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -5.5378 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8414 -5.7941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4431 -6.0888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1869 -6.8730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3310 -3.3723 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5011 -4.1795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 -3.1159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6684 -7.5369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4062 -7.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9328 -3.6669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3890 -1.4630 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7750 -2.0140 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -6.7119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1486 -3.4106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1732 -1.7193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6917 -8.3619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2645 0.4079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -7.1244 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 -0.3994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9772 -7.9494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4803 0.6642 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3225 2.3171 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7873 -1.1683 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7085 1.7662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1067 2.0608 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5964 4.4827 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8663 0.1132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7665 3.6755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6171 -0.3610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5714 -1.4246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8121 4.7390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7208 2.6118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7503 -3.7053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6543 6.3920 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9511 -0.7075 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6420 5.5463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2312 0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1855 -0.8736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0403 5.8410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0154 -0.0663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9281 8.5575 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5050 2.3555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6458 -0.4276 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4385 6.1357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0982 7.7502 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1439 8.8138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9738 9.6211 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3263 8.8522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9404 9.4031 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6877 6.6099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5879 10.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1896 9.8774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7703 10.2104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4177 10.9793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0194 10.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6335 11.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3387 9.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1229 9.4416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 96 1 0 0 0 0 1110 1 0 0 0 0 2 46 2 0 0 0 0 3 47 2 0 0 0 0 4 54 2 0 0 0 0 5 57 2 0 0 0 0 6 61 2 0 0 0 0 7 65 2 0 0 0 0 8 72 2 0 0 0 0 9 79 2 0 0 0 0 10 84 2 0 0 0 0 11 88 2 0 0 0 0 12 99 2 0 0 0 0 13102 1 0 0 0 0 14104 1 0 0 0 0 15102 2 0 0 0 0 16105 2 0 0 0 0 17108 2 0 0 0 0 18113 1 0 0 0 0 19116 1 0 0 0 0 20117 2 0 0 0 0 21 42 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 50 22 1 1 0 0 0 48 23 1 6 0 0 0 23 57 1 0 0 0 0 24 54 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 61 1 0 0 0 0 60 27 1 6 0 0 0 27 65 1 0 0 0 0 64 28 1 6 0 0 0 28 72 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 71 30 1 1 0 0 0 30 79 1 0 0 0 0 31 77 1 0 0 0 0 31 84 1 0 0 0 0 32 74 1 0 0 0 0 32 93 1 0 0 0 0 82 33 1 1 0 0 0 33 88 1 0 0 0 0 86 34 1 6 0 0 0 34 99 1 0 0 0 0 35 87 1 0 0 0 0 35103 1 0 0 0 0 94 36 1 1 0 0 0 36105 1 0 0 0 0 37 95 1 0 0 0 0 37103 2 0 0 0 0 38 93 1 0 0 0 0 39 93 2 0 0 0 0 101 40 1 6 0 0 0 40108 1 0 0 0 0 109 41 1 6 0 0 0 41117 1 0 0 0 0 42 43 1 0 0 0 0 42 47 1 6 0 0 0 43 44 1 0 0 0 0 44 45 1 0 0 0 0 46 48 1 0 0 0 0 48 49 1 0 0 0 0 49 51 1 0 0 0 0 50 52 1 0 0 0 0 50 54 1 0 0 0 0 51 53 1 0 0 0 0 52 55 1 0 0 0 0 52 56 1 0 0 0 0 53 58 1 0 0 0 0 57 59 1 0 0 0 0 60 61 1 0 0 0 0 60 62 1 0 0 0 0 62 63 1 0 0 0 0 63 67 1 0 0 0 0 63 68 2 0 0 0 0 64 65 1 0 0 0 0 64 66 1 0 0 0 0 66 70 1 0 0 0 0 67 69 1 0 0 0 0 67 73 2 0 0 0 0 69 76 2 0 0 0 0 70 74 1 0 0 0 0 71 72 1 0 0 0 0 71 75 1 0 0 0 0 73 78 1 0 0 0 0 75 83 1 0 0 0 0 76 80 1 0 0 0 0 77 79 1 0 0 0 0 77 81 1 0 0 0 0 78 80 2 0 0 0 0 81 87 1 0 0 0 0 82 84 1 0 0 0 0 82 85 1 0 0 0 0 83 89 2 0 0 0 0 83 90 1 0 0 0 0 85 92 1 0 0 0 0 86 88 1 0 0 0 0 86 91 1 0 0 0 0 87 95 2 0 0 0 0 89 97 1 0 0 0 0 90 98 2 0 0 0 0 91 96 1 0 0 0 0 92102 1 0 0 0 0 94 99 1 0 0 0 0 94104 1 0 0 0 0 97100 2 0 0 0 0 98100 1 0 0 0 0 101105 1 0 0 0 0 101106 1 0 0 0 0 106107 1 0 0 0 0 107111 2 0 0 0 0 107112 1 0 0 0 0 108109 1 0 0 0 0 109113 1 0 0 0 0 111114 1 0 0 0 0 112115 2 0 0 0 0 114116 2 0 0 0 0 115116 1 0 0 0 0 117118 1 0 0 0 0 M END > DB05479 > drugbank > CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)NC(CC1=CN=CN1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O > InChI=1S/C77H109N21O19S/c1-42(2)64(65(79)106)97-75(116)61-20-13-30-98(61)76(117)54(18-10-11-28-78)88-62(103)38-85-66(107)57(34-46-36-84-50-17-9-8-16-49(46)50)94-67(108)51(19-12-29-83-77(80)81)89-70(111)55(32-44-14-6-5-7-15-44)92-72(113)58(35-47-37-82-41-86-47)95-68(109)52(25-26-63(104)105)90-69(110)53(27-31-118-4)91-74(115)60(40-100)96-71(112)56(33-45-21-23-48(102)24-22-45)93-73(114)59(39-99)87-43(3)101/h5-9,14-17,21-24,36-37,41-42,51-61,64,84,99-100,102H,10-13,18-20,25-35,38-40,78H2,1-4H3,(H2,79,106)(H,82,86)(H,85,107)(H,87,101)(H,88,103)(H,89,111)(H,90,110)(H,91,115)(H,92,113)(H,93,114)(H,94,108)(H,95,109)(H,96,112)(H,97,116)(H,104,105)(H4,80,81,83)/t51-,52-,53-,54-,55-,56-,57-,58?,59-,60-,61-,64-/m0/s1 > WHNFPRLDDSXQCL-PDEGJNOBSA-N > C77H109N21O19S > 1664.884 > 1663.792931101 > 24 > 227 > 1.352022700124761 > 171.94581062717293 > 0 > 23 > 0 > 0 > (4S)-4-[(1-{[(1S)-1-{[(1S)-1-{[(1S)-1-[({[(2S)-6-amino-1-[(2S)-2-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}pyrrolidin-1-yl]-1-oxohexan-2-yl]carbamoyl}methyl)carbamoyl]-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-carbamimidamidobutyl]carbamoyl}-2-phenylethyl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl)carbamoyl]-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-acetamido-3-hydroxypropanamido]-3-(4-hydroxyphenyl)propanamido]-3-hydroxypropanamido]-4-(methylsulfanyl)butanamido]butanoic acid > -1.63 > -8.936347180458823 > -4.80 > 1 > 2 > 6 > 1 > 9.421739894719385 > 3.4728555399945806 > 11.570189101072755 > 642.9799999999996 > 437.71350000000024 > 50 > 0 > 2.61e-02 g/l > tetrahydrofolic acid > 0 > DB05479 > investigational > CZEN 002 $$$$