PC-Compounds ::= { { id { id cid 24980778 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27 }, aid2 { 6, 26, 9, 26, 7, 9, 31, 11, 15, 9, 12, 28, 8, 29, 30, 13, 14, 11, 16, 18, 19, 32, 33, 34, 20, 35, 21, 36, 17, 22, 17, 37, 38, 23, 39, 24, 40, 25, 41, 25, 42, 27, 43, 24, 44, 45, 46, 27, 47 }, order { single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 9, bottom 12, below 28, parity any, type tetrahedral }, planar { left 22, ltop 15, lbottom 43, right 27, rtop 47, rbottom 26, parity opposite, type planar } }, 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 }, conformers { { x { { 89962, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 115942, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 107282, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 98622, 10, -4 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 150583, 10, -4 }, { 141923, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 150583, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 93252, 10, -4 }, { 128588, 10, -4 }, { 120617, 10, -4 }, { 115942, 10, -4 }, { 92422, 10, -4 }, { 98622, 10, -4 }, { 104822, 10, -4 }, { 141923, 10, -4 }, { 127894, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 155953, 10, -4 }, { 141923, 10, -4 }, { 63981, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 155953, 10, -4 }, { 72641, 10, -4 } }, y { { 2327, 10, -4 }, { 12327, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { -2673, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { 12327, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { 17673, 10, -4 }, { -302, 10, -3 }, { -2673, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { 12535, 10, -4 }, { 2119, 10, -4 }, { -12673, 10, -4 }, { -2673, 10, -4 }, { 2327, 10, -4 }, { -5773, 10, -4 }, { 7076, 10, -4 }, { 7076, 10, -4 }, { -8873, 10, -4 }, { -12673, 10, -4 }, { -18873, 10, -4 }, { -12673, 10, -4 }, { 8527, 10, -4 }, { -15773, 10, -4 }, { 23527, 10, -4 }, { 15427, 10, -4 }, { 23873, 10, -4 }, { -922, 10, -3 }, { 427, 10, -4 }, { -23873, 10, -4 }, { -8873, 10, -4 }, { 15656, 10, -4 }, { -1002, 10, -4 }, { -15773, 10, -4 }, { 8527, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 8, 8, 10, 10, 10, 11, 13, 14, 15, 16, 18, 19, 20, 21, 23 }, aid2 { 11, 15, 12, 13, 14, 11, 16, 18, 19, 20, 21, 17, 17, 23, 24, 25, 25, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 528, 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07B30000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C1CE19E0632C8F2C81400A80325F25C028280202102 200898A17864D80A24E2C0B195873008609600D8E9871080800E00000000000200000000000000 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-(benzylamino)-1-methyl-2-oxo-ethyl] (E)-3-(2-quinolyl)prop-2-enoate" }, { 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 "(E)-3-(2-quinolinyl)-2-propenoic acid [1-oxo-1-[(phenylmethyl)amino]propan-2-yl] ester" }, { 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 "[1-(benzylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate" }, { 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 "[1-(benzylamino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate" }, { 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 "[1-oxidanylidene-1-[(phenylmethyl)amino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate" }, { 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 "(E)-3-(2-quinolyl)acrylic acid [2-(benzylamino)-2-keto-1-methyl-ethyl] ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H20N2O3/c1-16(22(26)23-15-17-7-3-2-4-8-17)27-2 1(25)14-13-19-12-11-18-9-5-6-10-20(18)24-19/h2-14,16H,15H2,1H3,(H,23,26)/b14-1 3+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PLLMOUHUZKKCPN-BUHFOSPRSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 37, 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 "360.14739250" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H20N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "360.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NCC1=CC=CC=C1)OC(=O)C=CC2=NC3=CC=CC=C3C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NCC1=CC=CC=C1)OC(=O)/C=C/C2=NC3=CC=CC=C3C=C2" }, { 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 { 683, 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 "360.14739250" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }