Mrv1909 12012200052D 141145 0 0 1 0 999 V2000 11.8726 2.4951 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8726 1.6701 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 11.1362 1.2692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3903 1.6655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3903 2.4999 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6444 1.2739 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6444 0.4489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3530 0.0294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3530 -0.7864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6258 -1.1873 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.6258 -2.0076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9110 -2.4104 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3265 -2.4253 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9033 1.6841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1575 1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4163 1.6887 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6704 1.2785 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1881 1.2787 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1881 0.4675 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 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1.2785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 1.6887 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5056 2.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 2.9054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1049 2.4953 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 2.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5976 3.6991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0884 4.1093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8017 3.7112 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 1.2731 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 1.6934 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 2.5184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6965 1.2832 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6965 0.4659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 -0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 -0.2826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9742 -1.0190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3967 -1.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2566 -1.7561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6858 -1.0172 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5434 -1.0172 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -2.5033 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9705 -2.4953 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1211 -1.0190 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9763 0.4637 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 1.6936 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 1.2879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1835 0.4675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9294 1.6981 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9294 2.5277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1735 2.9421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6659 1.2972 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.4118 1.6981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1576 1.3018 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.1576 0.4768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 0.0500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 -0.8084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6060 -1.0798 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 -0.3836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5986 0.3134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 -1.9121 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0634 -2.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8839 -2.2157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0578 -1.3763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8986 1.7122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.6444 1.3065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3903 1.7167 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.1315 1.3065 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8726 1.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.6185 1.3111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -12.6185 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9192 0.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2113 0.4837 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5249 0.0747 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5249 -0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2337 -1.1388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.9192 -0.7215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8288 -1.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8288 -1.9667 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5468 -2.3602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5468 -3.1721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8587 -3.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1461 -3.1885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1461 -2.3739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1219 -0.7569 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.3643 1.7306 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.8726 2.5418 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3903 2.5744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6493 2.9986 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6444 0.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4118 2.5325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7597 0.4582 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7223 0.4582 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 0.0432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 -0.7771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.1779 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -1.9983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0015 -2.3965 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4138 -2.4114 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 2.5186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 2.5092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4163 2.5465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1481 2.9753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1481 3.8284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4069 4.2572 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8871 4.2640 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1575 0.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6185 1.2598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6185 0.4348 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.3643 1.6655 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.5906 2.8961 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5906 3.7072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8955 4.1173 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.8955 4.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1916 5.3406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.5989 5.3332 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8529 -5.3639 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -4.9304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6292 -5.3592 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1119 -4.0728 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 2 0 0 0 0 6 4 1 0 0 0 0 6 7 1 1 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 14 6 1 0 0 0 0 15 14 1 0 0 0 0 16 15 1 0 0 0 0 17 16 1 0 0 0 0 18 17 1 0 0 0 0 19 18 1 0 0 0 0 19 20 1 1 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 27 19 1 0 0 0 0 28 27 1 0 0 0 0 28 29 2 0 0 0 0 30 28 1 0 0 0 0 30 31 1 6 0 0 0 31 32 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 35 36 2 0 0 0 0 35 37 1 0 0 0 0 38 30 1 0 0 0 0 39 38 1 0 0 0 0 40 39 1 0 0 0 0 41 40 1 0 0 0 0 42 41 1 0 0 0 0 43 42 1 0 0 0 0 43 44 1 6 0 0 0 44 45 1 0 0 0 0 45 46 1 0 0 0 0 46 47 1 0 0 0 0 47 48 1 0 0 0 0 48 49 1 0 0 0 0 49 50 1 0 0 0 0 45 50 1 0 0 0 0 51 43 1 0 0 0 0 52 51 1 0 0 0 0 52 53 2 0 0 0 0 54 52 1 0 0 0 0 54 55 1 1 0 0 0 56 55 1 0 0 0 0 57 56 2 0 0 0 0 58 57 1 0 0 0 0 59 58 2 0 0 0 0 60 59 1 0 0 0 0 61 60 2 0 0 0 0 56 61 1 0 0 0 0 61 62 1 0 0 0 0 60 63 1 0 0 0 0 59 64 1 0 0 0 0 58 65 1 0 0 0 0 57 66 1 0 0 0 0 67 54 1 0 0 0 0 68 67 1 0 0 0 0 68 69 2 0 0 0 0 70 68 1 0 0 0 0 70 71 1 6 0 0 0 71 72 1 0 0 0 0 73 70 1 0 0 0 0 74 73 1 0 0 0 0 75 74 1 0 0 0 0 75 76 1 1 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 79 78 2 0 0 0 0 79 80 1 0 0 0 0 80 81 1 0 0 0 0 81 77 2 0 0 0 0 82 79 1 0 0 0 0 83 82 2 0 0 0 0 84 83 1 0 0 0 0 85 84 2 0 0 0 0 78 85 1 0 0 0 0 86 75 1 0 0 0 0 87 86 1 0 0 0 0 88 87 1 0 0 0 0 89 88 1 0 0 0 0 90 89 1 0 0 0 0 91 90 1 0 0 0 0 91 92 1 1 0 0 0 92 93 1 0 0 0 0 93 94 2 0 0 0 0 94 95 1 0 0 0 0 95 96 2 0 0 0 0 97 96 1 0 0 0 0 97 98 2 0 0 0 0 98 93 1 0 0 0 0 96 99 1 0 0 0 0 99100 1 0 0 0 0 100101 2 0 0 0 0 101102 1 0 0 0 0 102103 2 0 0 0 0 103104 1 0 0 0 0 104105 2 0 0 0 0 105100 1 0 0 0 0 99106 2 0 0 0 0 107 91 1 0 0 0 0 90108 2 0 0 0 0 88109 1 6 0 0 0 109110 1 0 0 0 0 87111 2 0 0 0 0 74112 2 0 0 0 0 42113 2 0 0 0 0 40114 1 1 0 0 0 114115 1 0 0 0 0 115116 1 0 0 0 0 116117 1 0 0 0 0 117118 1 0 0 0 0 118119 2 0 0 0 0 118120 1 0 0 0 0 39121 2 0 0 0 0 18122 2 0 0 0 0 16123 1 6 0 0 0 123124 1 0 0 0 0 124125 1 0 0 0 0 125126 2 0 0 0 0 125127 1 0 0 0 0 15128 2 0 0 0 0 2129 1 0 0 0 0 129130 2 0 0 0 0 129131 1 0 0 0 0 1132 1 0 0 0 0 132133 1 0 0 0 0 133134 1 0 0 0 0 134135 1 0 0 0 0 135136 2 0 0 0 0 135137 1 0 0 0 0 138139 1 0 0 0 0 139140 1 0 0 0 0 139141 2 0 0 0 0 M END > DBSALT003316 > drugbank > CC(O)=O.N[C@H](CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1)C(=O)N[C@H](CO)C(=O)N[C@H](CC1=CNC2=C1C=CC=C2)C(=O)N[C@H](CO)C(=O)N[C@H](CC1=C(F)C(F)=C(F)C(F)=C1F)C(=O)N[C@H](CC1CCCCC1)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](CCC(N)=O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(O)=O > InChI=1S/C86H122F5N29O17.C2H4O2/c87-64-49(65(88)67(90)68(91)66(64)89)39-60(118-80(135)62(42-122)120-77(132)59(38-47-40-109-51-19-8-7-18-48(47)51)117-79(134)61(41-121)119-70(125)50(92)36-44-25-27-46(28-26-44)69(124)45-16-5-2-6-17-45)78(133)116-58(37-43-14-3-1-4-15-43)76(131)113-54(22-11-33-106-84(98)99)72(127)110-52(20-9-31-104-82(94)95)71(126)111-53(21-10-32-105-83(96)97)73(128)114-56(29-30-63(93)123)75(130)112-55(23-12-34-107-85(100)101)74(129)115-57(81(136)137)24-13-35-108-86(102)103;1-2(3)4/h2,5-8,16-19,25-28,40,43,50,52-62,109,121-122H,1,3-4,9-15,20-24,29-39,41-42,92H2,(H2,93,123)(H,110,127)(H,111,126)(H,112,130)(H,113,131)(H,114,128)(H,115,129)(H,116,133)(H,117,134)(H,118,135)(H,119,125)(H,120,132)(H,136,137)(H4,94,95,104)(H4,96,97,105)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108);1H3,(H,3,4)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-;/m1./s1 > GKMPTIBZVGZJDN-RJLNLWLESA-N > C88H126F5N29O19 > 1989.152 > 1987.970493768 > 33 > 267 > 4.813273969929839 > 196.32527482226615 > 0 > 32 > 0 > 0 > (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-(4-benzoylphenyl)propanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-(2,3,4,5,6-pentafluorophenyl)propanamido]-3-cyclohexylpropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid; acetic acid > -0.99 > -7.09561203453902 > -4.82 > 1 > 5 > 6 > 5 > 3.4673911210692716 > 12.637618905120457 > 809.3300000000002 > 535.8731 > 58 > 0 > 2.92e-02 g/l > (2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2R)-2-amino-3-(4-benzoylphenyl)propanamido]-3-hydroxypropanamido]-3-(1H-indol-3-yl)propanamido]-3-hydroxypropanamido]-3-(2,3,4,5,6-pentafluorophenyl)propanamido]-3-cyclohexylpropanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanamido]-4-carbamoylbutanamido]-5-carbamimidamidopentanamido]-5-carbamimidamidopentanoic acid > 0 > DBSALT003316 > CBP-501 acetate > DB17277 > CBP-501 > 1829512-40-4 > 8HSP55450P $$$$