PC-Compounds ::= { { id { id cid 25539343 }, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 26, 27 }, aid2 { 10, 11, 24, 27, 6, 7, 10, 8, 9, 11, 8, 28, 29, 9, 30, 31, 32, 33, 34, 35, 12, 16, 13, 14, 15, 36, 18, 37, 17, 19, 21, 38, 18, 20, 39, 22, 40, 23, 41, 24, 42, 23, 43, 44, 25, 26, 45, 27, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single } }, stereo { planar { left 16, ltop 11, lbottom 38, right 21, rtop 42, rbottom 24, 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 { { 96448, 10, -4 }, { 61808, 10, -4 }, { 26691, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 87788, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 96448, 10, -4 }, { 61808, 10, -4 }, { 105109, 10, -4 }, { 113769, 10, -4 }, { 105109, 10, -4 }, { 122429, 10, -4 }, { 53147, 10, -4 }, { 122429, 10, -4 }, { 113769, 10, -4 }, { 131369, 10, -4 }, { 131369, 10, -4 }, { 44487, 10, -4 }, { 140429, 10, -4 }, { 140429, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 75143, 10, -4 }, { 83113, 10, -4 }, { 93894, 10, -4 }, { 89909, 10, -4 }, { 64362, 10, -4 }, { 68347, 10, -4 }, { 83113, 10, -4 }, { 75143, 10, -4 }, { 113769, 10, -4 }, { 99739, 10, -4 }, { 53147, 10, -4 }, { 113769, 10, -4 }, { 131297, 10, -4 }, { 131297, 10, -4 }, { 44487, 10, -4 }, { 145787, 10, -4 }, { 145787, 10, -4 }, { 39389, 10, -4 }, { 22478, 10, -4 }, { 13834, 10, -4 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { 9067, 10, -4 }, { -5, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 1, 10, 0 }, { -1, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { 1, 10, 0 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { 5, 10, -1 }, { -4945, 10, -4 }, { -7024, 10, -4 }, { 1636, 10, -4 }, { -1475, 10, -3 }, { -1475, 10, -3 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { 1475, 10, -3 }, { 1475, 10, -3 }, { -162, 10, -2 }, { 81, 10, -2 }, { -12, 10, -2 }, { 162, 10, -2 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 162, 10, -2 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { -9094, 10, -4 }, { -12688, 10, -4 }, { 2284, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 12, 12, 13, 14, 15, 15, 17, 17, 19, 20, 22, 24, 25, 26 }, aid2 { 24, 27, 13, 14, 15, 18, 17, 19, 18, 20, 22, 23, 23, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 568, 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 3 }, { 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 0 }, { 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 '00000371E07B30000000000000000000000000000001200000003C60 80000000000000C1D400001E00000000000C04E198063004C30004408802A95290008208002420 000888010E0CC80C663284B51B963928E4C61188A9879888C08EC0000200001000008000040000 200000000000000000'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 "(E)-3-(2-furyl)-1-[4-(naphthalene-2-carbonyl)piperazin-1-y l]prop-2-en-1-one" }, { 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-furanyl)-1-[4-[2-naphthalenyl(oxo)methyl]-1-piper azinyl]-2-propen-1-one" }, { 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 "(E)-3-(furan-2-yl)-1-[4-(naphthalene-2-carbonyl)pip erazin-1-yl]prop-2-en-1-one" }, { 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 "(E)-3-(furan-2-yl)-1-[4-(naphthalene-2-carbonyl)piperazin- 1-yl]prop-2-en-1-one" }, { 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 "(E)-3-(furan-2-yl)-1-(4-naphthalen-2-ylcarbonylpiperazin-1 -yl)prop-2-en-1-one" }, { 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-furyl)-1-[4-(2-naphthoyl)piperazino]prop-2-en-1-o ne" }, { 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/c25-21(10-9-20-6-3-15-27-20)23-11-13-2 4(14-12-23)22(26)19-8-7-17-4-1-2-5-18(17)16-19/h1-10,15-16H,11-14H2/b10-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OTGNQUHMJWGHTG-MDZDMXLPSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "C1CN(CCN1C(=O)C=CC2=CC=CO2)C(=O)C3=CC4=CC=CC=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCN1C(=O)/C=C/C2=CC=CO2)C(=O)C3=CC4=CC=CC=C4C=C3" }, { 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 { 538, 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 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }