PC-Compounds ::= { { id { id cid 3115 }, atoms { aid { 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 }, element { o, o, o, o, n, n, n, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 23, 23, 26, 26, 26, 27, 27, 27, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 33, 35 }, aid2 { 22, 24, 25, 35, 14, 19, 26, 17, 21, 27, 15, 22, 40, 16, 24, 41, 23, 30, 32, 25, 31, 52, 29, 35, 58, 34, 60, 61, 34, 62, 18, 22, 20, 21, 18, 19, 20, 25, 36, 37, 38, 39, 24, 28, 42, 43, 44, 45, 46, 47, 29, 48, 30, 49, 33, 50, 51, 53, 54, 55, 34, 56, 57, 59 }, order { double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 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 }, conformers { { x { { 99067, 10, -4 }, { 143637, 10, -4 }, { 69303, 10, -4 }, { 179638, 10, -4 }, { 118746, 10, -4 }, { 68023, 10, -4 }, { 93714, 10, -4 }, { 129624, 10, -4 }, { 142357, 10, -4 }, { 5529, 10, -3 }, { 168048, 10, -4 }, { 23644, 10, -4 }, { 37657, 10, -4 }, { 110656, 10, -4 }, { 84204, 10, -4 }, { 123746, 10, -4 }, { 71114, 10, -4 }, { 113746, 10, -4 }, { 126837, 10, -4 }, { 81114, 10, -4 }, { 76114, 10, -4 }, { 101146, 10, -4 }, { 145447, 10, -4 }, { 139569, 10, -4 }, { 65236, 10, -4 }, { 118746, 10, -4 }, { 58513, 10, -4 }, { 155447, 10, -4 }, { 158537, 10, -4 }, { 150447, 10, -4 }, { 49413, 10, -4 }, { 132847, 10, -4 }, { 39467, 10, -4 }, { 3359, 10, -3 }, { 170127, 10, -4 }, { 110102, 10, -4 }, { 132733, 10, -4 }, { 84758, 10, -4 }, { 76114, 10, -4 }, { 95003, 10, -4 }, { 127102, 10, -4 }, { 112546, 10, -4 }, { 118746, 10, -4 }, { 124946, 10, -4 }, { 60429, 10, -4 }, { 52616, 10, -4 }, { 56597, 10, -4 }, { 159092, 10, -4 }, { 150447, 10, -4 }, { 47704, 10, -4 }, { 54985, 10, -4 }, { 52769, 10, -4 }, { 134762, 10, -4 }, { 12695, 10, -3 }, { 130931, 10, -4 }, { 41176, 10, -4 }, { 33895, 10, -4 }, { 172656, 10, -4 }, { 16552, 10, -3 }, { 2, 10, 0 }, { 21122, 10, -4 }, { 34013, 10, -4 } }, y { { -15794, 10, -4 }, { 4497, 10, -4 }, { -29148, 10, -4 }, { 47195, 10, -4 }, { -8801, 10, -4 }, { -2412, 10, -4 }, { 678, 10, -4 }, { 14678, 10, -4 }, { 31233, 10, -4 }, { -18967, 10, -4 }, { 34324, 10, -4 }, { -33057, 10, -4 }, { -43238, 10, -4 }, { -2923, 10, -4 }, { -2412, 10, -4 }, { 6588, 10, -4 }, { -11922, 10, -4 }, { 6588, 10, -4 }, { -2923, 10, -4 }, { -11922, 10, -4 }, { 3466, 10, -4 }, { -6013, 10, -4 }, { 21723, 10, -4 }, { 13633, 10, -4 }, { -20013, 10, -4 }, { -18801, 10, -4 }, { 678, 10, -4 }, { 21723, 10, -4 }, { 31233, 10, -4 }, { 37111, 10, -4 }, { -27057, 10, -4 }, { 34324, 10, -4 }, { -26012, 10, -4 }, { -34102, 10, -4 }, { 44105, 10, -4 }, { 11604, 10, -4 }, { -4839, 10, -4 }, { -16938, 10, -4 }, { 9666, 10, -4 }, { 6743, 10, -4 }, { 20342, 10, -4 }, { -18801, 10, -4 }, { -25001, 10, -4 }, { -18801, 10, -4 }, { 6575, 10, -4 }, { 2594, 10, -4 }, { -5218, 10, -4 }, { 16707, 10, -4 }, { 43311, 10, -4 }, { -33017, 10, -4 }, { -29775, 10, -4 }, { -13303, 10, -4 }, { 4022, 10, -3 }, { 3624, 10, -3 }, { 28427, 10, -4 }, { -20052, 10, -4 }, { -23294, 10, -4 }, { 30175, 10, -4 }, { 48254, 10, -4 }, { -38073, 10, -4 }, { -27393, 10, -4 }, { -48254, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 9, 9, 14, 15, 15, 16, 16, 17, 23, 28, 29 }, aid2 { 14, 19, 17, 21, 23, 30, 18, 20, 21, 18, 19, 20, 28, 29, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 825, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 6 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07BF800000000000000000000000000000162C580000000 0000000000000001F800001E00100000000808C196063FC093CC1000A8013777F400828020B712 2000D8A1B874D80860F2C0D5F1940508609600C8C9861C01000000000000000000000000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrr ol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carbox amide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[[5-[[(3-amino-3-iminopropyl)amino]-oxomethyl]-1-met hyl-3-pyrrolyl]amino]-oxomethyl]-1-methyl-3-pyrrolyl]-4-formamido-1-methyl-2-p yrrolecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methy lpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-car boxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[5-[(3-amino-3-iminopropyl)carbamoyl]-1-methylpyrrol -3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-formamido-1-methylpyrrole-2-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[5-[(3-azanyl-3-azanylidene-propyl)carbamoyl]-1-meth yl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2 -carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[5-[[5-[(3-amino-3-imino-propyl)carbamoyl]-1-methyl-pyrr ol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-formamido-1-methyl-pyrrole-2-carbox amide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H27N9O4/c1-29-9-13(26-12-32)6-17(29)21(34)28-1 5-8-18(31(3)11-15)22(35)27-14-7-16(30(2)10-14)20(33)25-5-4-19(23)24/h6-12H,4-5 H2,1-3H3,(H3,23,24)(H,25,33)(H,26,32)(H,27,35)(H,28,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UPBAOYRENQEPJO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { -18, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "481.21860038" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H27N9O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "481.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(= N)N)C)C)NC=O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(= N)N)C)C)NC=O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 181, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "481.21860038" } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }