PC-Compounds ::= { { id { id cid 12998164 }, 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 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 14, 14, 15 }, aid2 { 13, 27, 13, 9, 10, 8, 23, 24, 6, 7, 9, 16, 8, 17, 18, 10, 11, 13, 19, 20, 12, 14, 21, 15, 22, 15, 25, 26 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 9, below 16, parity any, type tetrahedral }, tetrahedral { center 8, above 4, top 6, bottom 13, below 19, 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 }, conformers { { x { { 72566, 10, -4 }, { 56103, 10, -4 }, { 46783, 10, -4 }, { 66353, 10, -4 }, { 46783, 10, -4 }, { 49889, 10, -4 }, { 3732, 10, -3 }, { 59674, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 62781, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 52908, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 57748, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 7242, 10, -3 }, { 64427, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 74492, 10, -4 } }, y { { 17644, 10, -4 }, { 23025, 10, -4 }, { -21585, 10, -4 }, { -1366, 10, -4 }, { -549, 10, -3 }, { 4015, 10, -4 }, { -8538, 10, -4 }, { 6077, 10, -4 }, { -13538, 10, -4 }, { -18538, 10, -4 }, { -3538, 10, -4 }, { -23538, 10, -4 }, { 15582, 10, -4 }, { -8538, 10, -4 }, { -18538, 10, -4 }, { -4528, 10, -4 }, { 10211, 10, -4 }, { 4888, 10, -4 }, { 184, 10, -4 }, { -13538, 10, -4 }, { 2662, 10, -4 }, { -29738, 10, -4 }, { -87, 10, -4 }, { -7259, 10, -4 }, { -5438, 10, -4 }, { -21638, 10, -4 }, { 23538, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 7, 7, 8, 10, 11, 12, 14 }, aid2 { 6, 10, 11, 4, 12, 14, 15, 15 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 278, 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 "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371C07330000000000000000000000000000001000000003000 00000000000040010000001E00100800000D28C1980430C882400200A80234F34C008200002002 00088881B064880A203280919180600064900008C80798C8F08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(3H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(3H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(3H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(3H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-azanyl-3-(3H-indol-3-yl)propanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-amino-3-(3H-indol-3-yl)propionic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7 )10/h1-4,6-7,9H,5,12H2,(H,14,15)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RDTOURARQPNLFK-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -22, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "204.089877630" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C11H12N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "204.22" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(C=N2)CC(C(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C2C(=C1)C(C=N2)CC(C(=O)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 "2021.05.07" }, value fval { 757, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "204.089877630" } }, count { heavy-atom 15, 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 } } }