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53 81 1 1 31 14 40 41 84 1 1 36 15 46 45 89 2 1 38 16 44 50 93 1 1 47 19 51 54 105 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 7.3375 10.5182 6.5801 8.7269 12.4149 14.0092 12.4206 15.0618 15.3025 16.1403 8.837 7.491 11.6544 8.4708 11.1544 13.5819 6.7228 14.7495 16.1009 10.4252 4.2876 12.0261 2.5842 3.1642 9.6915 7.6944 9.2931 6.7522 12.6173 13.4717 7.8941 8.2995 14.1543 8.1545 10.6544 10.1637 14.6143 13.0623 5.991 7.5592 7.0062 7.8111 14.8178 13.838 9.2465 9.8939 15.1012 7.6283 6.8314 12.1451 14.621 5.0488 13.0157 14.5816 14.4147 6.9607 15.1406 8.1271 10.5929 6.1678 14.6604 7.4635 6.4838 7.8031 6.0728 11.5823 15.18 16.6205 7.7575 6.0273 11.311 6.8697 3.3454 17.6202 9.1005 7.154 9.896 9.2554 7.0581 6.2742 12.351 14.0605 13.0804 7.7473 8.4458 14.7736 13.6477 6.8724 10.5037 15.2183 14.0301 11.7388 13.6733 5.6851 6.469 6.8209 6.3914 8.0176 15.3616 14.1992 13.9916 13.3849 9.335 9.5325 15.4233 11.1544 7.7527 14.1371 14.1553 13.2842 6.1841 5.3547 4.5708 15.3566 15.6245 15.6064 8.7345 5.5604 14.1766 14.1947 16.3986 7.6594 6.0724 8.3535 5.5505 9.8696 11.8701 14.6503 15.5022 15.7098 14.2562 8.2798 5.4768 11.401 6.8414 17.6344 18.2401 17.6061 2 2.6965 2.58 3.6361 3.3569 5.2911 -0.2879 -3.3292 -3.8361 5.0614 5.7515 -2.4292 -1.4868 -5.8697 3.511 0.9132 4.3004 -1.8437 -3.0093 -3.3292 4.7384 -0.0844 -4.1381 -5.537 1.2649 -5.3021 0.9512 2.5832 4.0306 1.8923 4.9478 2.2272 4.0306 3.511 -1.0267 5.0614 2.7802 2.7802 4.3004 -2.8732 1.8923 -2.4748 1.5786 -0.0844 -1.4868 5.9272 0.9132 -1.8437 -2.4748 -3.8361 -4.1608 4.3282 5.7265 -2.8732 -5.038 1.9135 4.9478 -3.3064 -1.0267 -2.4857 -5.8924 6.876 -4.5512 6.4746 -6.7696 7.624 7.4233 -3.0246 -2.9458 -4.406 -7.624 -4.9925 -4.0236 -3.9448 -6.0011 -4.4836 1.5998 -4.9697 4.2182 1.5884 5.0923 5.5667 2.7665 2.6221 4.5905 3.7053 3.0301 -1.6291 3.992 2.8084 2.4227 0.9555 -3.3916 1.7524 1.6847 4.9146 -2.5801 1.0393 1.1837 -0.8951 -1.5665 -2.2668 0.6155 0.8709 -2.4443 -1.4205 -3.5677 -4.3399 -4.6906 -3.6293 3.7208 -4.6504 -5.4473 -3.873 4.4314 2.4528 2.3084 -0.2106 -6.28 -5.4832 7.0004 6.3502 -6.382 -7.1788 -3.5942 8.2123 7.8871 -2.7394 -2.6117 -5.8122 -3.8568 -7.9462 -8.1538 -7.3019 5.6301 -4.3577 -4.23 -6.6146 -5.103 -5.5896 -4.9556 -4.3499 1.1588 0.3415 2.7909 2.9854 8 8 8 8 8 8 5 5 6 6 8 8 5 6 8 8 5 8 8 8 8 8 8 8 8 8 8 8 17 17 20 20 22 22 25 26 29 31 32 32 36 38 42 42 47 49 56 56 58 59 60 62 64 65 69 70 48 49 59 71 66 71 27 28 53 41 42 48 46 16 49 58 19 60 64 65 62 66 63 63 69 70 72 72 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1950 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 13 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07FFC00000000000000000000000000000162C0000030600000000000005801FC00001E00100800000C28C19E043FD8F6C99200A80335F77C0082802DB112A009D9A1B874988A68FAC0D9B19460086C9602D8C8279DC9C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-(3-guanidinopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamido-1-oxohexyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-9-(phenylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3<I>S</I>,6<I>S</I>,9<I>R</I>,12<I>S</I>,15<I>S</I>,23<I>S</I>)-15-[[(2<I>S</I>)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1<I>H</I>-imidazol-5-ylmethyl)-3-(1<I>H</I>-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-6-[3-[bis(azanyl)methylideneamino]propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-9-(phenylmethyl)-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-(3-guanidinopropyl)-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaketo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C50H68N14O10/c1-3-4-16-35(58-29(2)65)43(67)64-41-25-42(66)54-20-11-10-18-37(49(73)74)60-46(70)39(23-31-26-56-34-17-9-8-15-33(31)34)62-44(68)36(19-12-21-55-50(51)52)59-45(69)38(22-30-13-6-5-7-14-30)61-47(71)40(63-48(41)72)24-32-27-53-28-57-32/h5-9,13-15,17,26-28,35-41,56H,3-4,10-12,16,18-25H2,1-2H3,(H,53,57)(H,54,66)(H,58,65)(H,59,69)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,64,67)(H,73,74)(H4,51,52,55)/t35-,36-,37-,38+,39-,40-,41-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FFHBJDQSGDNCIV-MFVUMRCOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 0.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1024.52428442 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C50H68N14O10 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1025.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCCC(C(=O)NC1CC(=O)NCCCCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 379 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 1024.52428442 74 7 7 0 0 0 0 0 1 -1