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12.818 11.0745 12.8412 12.0041 12.7718 16.2704 14.5847 10.2722 11.9232 10.2028 14.5153 11.9 13.632 15.4564 13.6551 15.387 9.3426 11.0399 13.6435 14.6425 17.1884 7.6107 7.2199 6.8623 9.2779 8.8761 8.8761 9.2779 7.7538 4.5981 6.5576 6.538 9.1501 3.6917 9.1386 7.1145 7.521 5.3471 5.7456 4.0569 3.6584 4.5872 8.9062 2.8133 9.7664 4.8059 10.7856 11.5826 7.1743 12.4318 11.6348 13.1565 14.943 14.146 11.696 5.672 5.135 11.6844 12.3123 15.0287 15.8257 11.9419 12.5175 13.3145 16.5007 16.8912 14.2418 13.3315 14.1285 10.6815 11.4785 13.347 11.4521 12.2385 16.8821 16.4757 14.9777 14.1807 10.5958 9.7988 9.6604 10.0669 15.0486 12.7905 12.4334 14.8653 15.0634 15.8604 15.037 13.0351 8.9496 9.7466 2 10.7237 10.5065 11.356 14.2635 13.6364 13.0236 9.7201 11.348 14.2072 17.1955 7.6178 16.8384 7.9188 16.0432 15.4955 15.1945 14.1207 -3.6691 -2.6244 -3.6486 -8.1937 -1.1593 -2.6291 0.8606 -11.1937 -12.6937 6.3903 5.3904 1.9006 3.3705 9.88 12.3899 8.4102 12.4099 9.9401 4.9405 9.35 3.9606 8.3301 -5.6937 -7.2283 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11.7062 8.114 2.951 2.9602 11.2362 9.403 7.3806 7.3898 -11.5037 11.4133 10.5638 10.3467 10.4172 11.03 10.4029 3.6742 12.6937 8.1064 2.8306 7.2202 5.2567 9.6538 -0.8729 0.0508 -2.3829 -2.3953 6 3 8 8 8 8 8 3 8 3 3 3 3 3 3 3 3 3 3 41 42 45 45 47 50 51 52 53 60 61 65 68 69 71 79 85 86 89 48 46 47 50 51 53 54 56 54 62 29 30 82 74 76 87 90 15 16 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2770 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 26 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 23 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 31 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FFE000000000000000000000000000000000000003C4080000000000000810000001E00140800000C3CE1980633CE83D00200A80225D2FC008200012122002088818EEC888B7636C2D1B39470096EF61BD9D827BCDF130E20400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-[[(1S)-1-[[2-[[1-[[2-[[4-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]carbamoyl]butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-4-guanidino-butyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxo-pentanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-[[(1S)-1-[[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-oxomethyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-[[(1<I>S</I>)-1-[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4<I>a</I>-tetrahydro-1<I>H</I>-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-[[(1S)-1-[[1-[[5-(diaminomethylideneamino)-1-[[1-[[5-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxopentanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-5-[[(1S)-1-[[1-[[5-[bis(azanyl)methylideneamino]-1-[[1-[[1-[[3,6-bis(1-hydroxyethyl)-9-[3-[methanoyl(oxidanyl)amino]propyl]-2,5,8,11-tetrakis(oxidanylidene)-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-5-[methanoyl(oxidanyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-8,9-bis(oxidanyl)-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-oxidanylidene-pentanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-5-[[(1S)-1-[[2-[[1-[[2-[[4-[formyl(hydroxy)amino]-1-[[9-[3-[formyl(hydroxy)amino]propyl]-3,6-bis(1-hydroxyethyl)-2,5,8,11-tetraketo-1,4,7,10-tetrazacyclohexadec-12-yl]carbamoyl]butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-guanidino-butyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-8,9-dihydroxy-2,3,4,4a-tetrahydro-1H-pyrimido[1,2-a]quinolin-5-yl]amino]-5-keto-valeric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C56H88N18O22/c1-27(79)43-53(91)61-15-4-3-8-31(46(84)65-34(11-7-19-73(96)26-78)49(87)70-44(28(2)80)54(92)71-43)64-47(85)33(10-6-18-72(95)25-77)67-50(88)36(23-75)68-48(86)32(9-5-16-62-56(58)59)66-51(89)37(24-76)69-52(90)38-14-17-60-45-35(63-42(83)13-12-30(57)55(93)94)20-29-21-40(81)41(82)22-39(29)74(38)45/h20-22,25-28,30-34,36-38,43-45,60,75-76,79-82,95-96H,3-19,23-24,57H2,1-2H3,(H,61,91)(H,63,83)(H,64,85)(H,65,84)(H,66,89)(H,67,88)(H,68,86)(H,69,90)(H,70,87)(H,71,92)(H,93,94)(H4,58,59,62)/t27?,28?,30?,31?,32?,33?,34?,36?,37?,38-,43?,44?,45?/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QIRRYPHVUMPBDX-UARRTFJPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -9.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1364.63205651 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C56H88N18O22 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1365.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)C2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN(C=O)O)NC(=O)C(CCCN(C=O)O)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CO)NC(=O)[C@@H]2CCNC3N2C4=CC(=C(C=C4C=C3NC(=O)CCC(C(=O)O)N)O)O)C(C)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 636 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 1364.63205651 96 13 1 12 0 0 0 0 1 -1