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98 1 1 44 15 48 40 99 2 1 51 17 58 54 112 2 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 10.6603 7.1962 11.5263 4.5981 8.9282 5.4641 8.0622 9.7942 9.7942 6.3301 9.7942 10.6603 11.5263 5.9641 6.3301 14.1244 8.0622 11.5263 15.8564 14.9904 4.7553 12.3923 13.2583 8.9282 8.9282 9.6353 8.2211 8.9282 9.7942 9.7942 7.1962 10.6603 6.3301 11.5263 5.4641 10.6603 12.3923 5.4641 10.6603 5.4641 13.2583 9.7942 4.6594 5.4641 6.2688 4.97 10.6603 4.5981 8.9282 3.6809 7.1962 10.6603 4.3022 6.3301 3.732 3.013 3.3237 7.1962 11.5263 14.9904 6.3301 3.732 2.866 6.2271 2.866 2 5.4223 5.2486 2 6.8949 12.3923 4.9379 6.5842 5.6057 9.501 10.0737 10.0737 7.7827 7.7827 8.3176 8.7162 8.0622 10.4048 10.0063 9.2573 10.6603 5.7932 11.1278 11.9248 5.252 4.8535 6.8671 12.7908 11.9938 9.2573 12.8598 13.6569 10.3312 5.4641 6.8582 11.1972 10.1233 12.0632 11.5263 10.8723 11.2708 6.3303 4.9966 4.1996 6.8671 3.4882 7.7331 10.4482 10.0497 4.4948 8.0622 2.4064 2.9096 7.8067 7.4082 11.7383 12.1369 4.269 2.866 16.3933 15.8564 15.5273 14.4534 5.2945 2.866 1.4631 1.4631 4.1389 7.5016 4.3312 6.9983 5.4131 12.9292 11.8554 13.7953 13.2583 -1.8328 -2.8328 1.6672 -0.3328 4.1672 3.1672 -1.3328 -0.3328 -5.747 -0.3328 1.6672 -7.247 -5.747 -4.3626 1.6672 0.1672 2.6672 5.6672 0.1672 -1.3328 4.9991 7.1672 5.6672 -1.8328 -3.247 -2.5399 -2.5399 -4.247 -1.3328 -4.747 -1.8328 0.1672 -1.3328 -0.3328 -1.8328 1.1672 0.1672 -2.8328 -6.247 0.1672 -0.3328 2.6672 -3.4164 1.1672 -3.4164 -4.3669 3.1672 1.6672 3.1672 -3.2102 3.1672 4.1672 -5.1112 2.6672 1.1672 -3.9545 -4.905 4.1672 4.6672 -0.3328 4.6672 0.1672 1.6672 5.656 -0.3328 1.1672 4.2621 5.8622 0.1672 6.4002 6.1672 6.8127 7.3508 7.557 -3.4842 -2.9783 -2.1015 -2.1015 -2.9783 -4.1393 -4.8296 -0.7128 -4.8546 -4.1644 -0.0228 -0.4528 -1.0228 -0.8077 -0.8077 -1.2502 -1.9404 -0.0228 0.6422 0.6422 1.3572 -0.8077 -0.8077 2.3572 1.7872 -3.2238 -7.557 -7.557 -6.057 -5.127 2.5846 3.2749 -4.8629 2.1422 2.1422 1.3572 -2.6208 3.4772 4.7498 4.0596 -5.7005 2.0472 -3.8266 -5.3665 4.0596 4.7498 4.0846 4.7749 -0.1428 2.2872 -0.1428 0.7872 -1.6428 -1.6428 3.6554 -0.9528 1.4772 -0.1428 4.9322 6.2724 6.9405 7.8122 8.1463 7.4772 7.4772 5.9772 5.0472 8 8 8 8 6 6 8 8 6 8 8 6 8 8 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 14 14 21 21 32 33 38 38 42 43 43 44 46 50 51 53 55 55 56 61 61 62 63 64 64 65 66 68 70 72 73 45 46 67 68 34 35 43 45 47 46 50 48 53 56 58 57 62 63 57 64 67 65 66 68 70 69 69 72 73 74 74 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 17 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FF800000000000000000000000000600162C000003060C000000000005801FE00001E00100000000DA8C19E043DC0F2C99000A8033577740082802131022008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(7S,10S,13S,16S,19S)-10-benzyl-16,19-bis(3-guanidinopropyl)-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(7S,10S,13S,16S,19S)-16,19-bis[3-(diaminomethylideneamino)propyl]-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-10-(phenylmethyl)-5,8,11,14,17,20-hexazaspiro[3.17]heneicosan-2-yl]ethyl]guanidine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(7<I>S</I>,10<I>S</I>,13<I>S</I>,16<I>S</I>,19<I>S</I>)-10-benzyl-16,19-bis[3-(diaminomethylideneamino)propyl]-7,13-bis(1<I>H</I>-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(7S,10S,13S,16S,19S)-10-benzyl-16,19-bis[3-(diaminomethylideneamino)propyl]-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(7S,10S,13S,16S,19S)-2-[2-[bis(azanyl)methylideneamino]ethyl]-16-[3-[bis(azanyl)methylideneamino]propyl]-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexakis(oxidanylidene)-10-(phenylmethyl)-5,8,11,14,17,20-hexazaspiro[3.17]henicosan-19-yl]propyl]guanidine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(7S,10S,13S,16S,19S)-10-benzyl-16,19-bis(3-guanidinopropyl)-7,13-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaketo-5,8,11,14,17,20-hexazaspiro[3.17]heneicosan-2-yl]ethyl]guanidine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C51H67N17O6/c52-48(53)58-19-8-16-37-42(69)65-40(23-31-27-61-35-14-6-4-12-33(31)35)45(72)64-39(22-29-10-2-1-3-11-29)44(71)66-41(24-32-28-62-36-15-7-5-13-34(32)36)46(73)68-51(25-30(26-51)18-21-60-50(56)57)47(74)67-38(43(70)63-37)17-9-20-59-49(54)55/h1-7,10-15,27-28,30,37-41,61-62H,8-9,16-26H2,(H,63,70)(H,64,72)(H,65,69)(H,66,71)(H,67,74)(H,68,73)(H4,52,53,58)(H4,54,55,59)(H4,56,57,60)/t30?,37-,38-,39-,40-,41-,51?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FELODTYTXXQJIK-JZHGJBETSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1013.54602292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C51H67N17O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1014.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CC12C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76)CCCN=C(N)N)CCCN=C(N)N)CCN=C(N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(CC12C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76)CCCN=C(N)N)CCCN=C(N)N)CCN=C(N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 399 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1013.54602292 74 5 5 0 0 0 0 0 1 -1