PC-Compounds ::= { { id { id cid 6438375 }, 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 }, element { o, o, o, n, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 17, 17, 18, 18, 18, 19, 20, 20 }, aid2 { 15, 21, 21, 9, 11, 12, 13, 16, 17, 36, 15, 37, 38, 16, 19, 20, 43, 44, 10, 15, 22, 14, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 16, 34, 35, 18, 19, 20, 39, 40, 41, 21, 42 }, order { double, single, double, single, single, single, single, single, single, single, single, single, single, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 10, bottom 15, below 22, parity any, type tetrahedral }, tetrahedral { center 20, above 8, top 18, bottom 21, below 42, parity any, type tetrahedral } }, 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 }, conformers { { x { { 88341, 10, -4 }, { 28766, 10, -4 }, { 45708, 10, -4 }, { 101124, 10, -4 }, { 5915, 10, -3 }, { 105283, 10, -4 }, { 6415, 10, -3 }, { 24608, 10, -4 }, { 93693, 10, -4 }, { 84182, 10, -4 }, { 108556, 10, -4 }, { 107816, 10, -4 }, { 94433, 10, -4 }, { 76751, 10, -4 }, { 95772, 10, -4 }, { 6724, 10, -3 }, { 5106, 10, -3 }, { 4155, 10, -3 }, { 5415, 10, -3 }, { 34118, 10, -4 }, { 36197, 10, -4 }, { 9959, 10, -3 }, { 87093, 10, -4 }, { 79297, 10, -4 }, { 112704, 10, -4 }, { 113163, 10, -4 }, { 104407, 10, -4 }, { 103208, 10, -4 }, { 111964, 10, -4 }, { 112423, 10, -4 }, { 99041, 10, -4 }, { 90284, 10, -4 }, { 89826, 10, -4 }, { 7384, 10, -3 }, { 81637, 10, -4 }, { 5915, 10, -3 }, { 106572, 10, -4 }, { 10989, 10, -3 }, { 36664, 10, -4 }, { 4446, 10, -3 }, { 50506, 10, -4 }, { 29511, 10, -4 }, { 2, 10, 0 }, { 23318, 10, -4 } }, y { { -16786, 10, -4 }, { 1925, 10, -3 }, { 15648, 10, -4 }, { 6378, 10, -4 }, { -6702, 10, -4 }, { -13185, 10, -4 }, { 8686, 10, -4 }, { -313, 10, -4 }, { -313, 10, -4 }, { 2777, 10, -4 }, { 13069, 10, -4 }, { -1054, 10, -4 }, { 13809, 10, -4 }, { -3915, 10, -4 }, { -10095, 10, -4 }, { -824, 10, -4 }, { -824, 10, -4 }, { -3915, 10, -4 }, { 8686, 10, -4 }, { 2777, 10, -4 }, { 12558, 10, -4 }, { -2229, 10, -4 }, { 8251, 10, -4 }, { 6594, 10, -4 }, { 8462, 10, -4 }, { 17218, 10, -4 }, { 17677, 10, -4 }, { -5202, 10, -4 }, { -5661, 10, -4 }, { 3095, 10, -4 }, { 17958, 10, -4 }, { 18417, 10, -4 }, { 9661, 10, -4 }, { -9389, 10, -4 }, { -7732, 10, -4 }, { -12902, 10, -4 }, { -1925, 10, -3 }, { -9036, 10, -4 }, { -7732, 10, -4 }, { -9389, 10, -4 }, { 13702, 10, -4 }, { 6925, 10, -4 }, { 3835, 10, -4 }, { -6378, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, wavy }, aid1 { 5, 5, 7, 7, 9, 17, 20 }, aid2 { 16, 17, 16, 19, 10, 19, 8 } } } } } }, 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 { 377, 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 3 }, { 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 7 }, { 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 '00000371E073B0000000000000000000000000000001600000000000 00000000000000018000001E00100000000828C197042F9817C99000A80117F77C0000802DB112 A0015181B8700882681240D9219400000C9002C04020BC11020000000000000000000000000000 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 "2-amino-3-[2-[4-amino-4-oxo-3-(trimethylammonio)butyl]-1H- imidazol-5-yl]propanoate" }, { 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 "2-amino-3-[2-[4-amino-4-oxo-3-(trimethylammonio)butyl]-1H- imidazol-5-yl]propanoate" }, { 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 "2-amino-3-[2-[4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1 H-imidazol-5-yl]propanoate" }, { 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 "2-amino-3-[2-[4-amino-4-oxo-3-(trimethylazaniumyl)butyl]-1 H-imidazol-5-yl]propanoate" }, { 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 "2-azanyl-3-[2-[4-azanyl-4-oxidanylidene-3-(trimethylazaniu myl)butyl]-1H-imidazol-5-yl]propanoate" }, { 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 "2-amino-3-[2-[4-amino-4-keto-3-(trimethylammonio)butyl]-1H -imidazol-5-yl]propionate" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C13H23N5O3/c1-18(2,3)10(12(15)19)4-5-11-16-7-8(17 -11)6-9(14)13(20)21/h7,9-10H,4-6,14H2,1-3H3,(H3-,15,16,17,19,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FOOBQHKMWYGHCE-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 { -29, 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 "297.18008961" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C13H23N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "297.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)C(CCC1=NC=C(N1)CC(C(=O)[O-])N)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[N+](C)(C)C(CCC1=NC=C(N1)CC(C(=O)[O-])N)C(=O)N" }, { 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 { 138, 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 "297.18008961" } }, count { heavy-atom 21, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }