PC-Compounds ::= { { id { id cid 54703780 }, 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, 63 }, element { o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33, 34 }, aid2 { 16, 59, 15, 30, 34, 7, 8, 9, 10, 11, 14, 15, 19, 23, 12, 13, 35, 10, 36, 37, 11, 38, 39, 40, 41, 42, 43, 15, 16, 17, 18, 21, 22, 20, 24, 44, 25, 45, 20, 26, 46, 28, 47, 29, 48, 30, 49, 50, 27, 51, 27, 52, 53, 54, 55, 56, 31, 57, 31, 58, 32, 60, 33, 61, 34, 62, 63 }, order { 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, single, single, double, double, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 4, top 12, bottom 13, below 35, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 81097, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 73007, 10, -4 }, { 82788, 10, -4 }, { 87788, 10, -4 }, { 45981, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 14631, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 68671, 10, -4 }, { 45981, 10, -4 }, { 68399, 10, -4 }, { 8531, 10, -3 }, { 93954, 10, -4 } }, y { { 3512, 10, -4 }, { -26488, 10, -4 }, { -3742, 10, -3 }, { 3512, 10, -4 }, { 23512, 10, -4 }, { -26488, 10, -4 }, { -6488, 10, -4 }, { 8512, 10, -4 }, { 8512, 10, -4 }, { 18512, 10, -4 }, { 18512, 10, -4 }, { -11488, 10, -4 }, { -11488, 10, -4 }, { 33512, 10, -4 }, { -21488, 10, -4 }, { -6488, 10, -4 }, { -6488, 10, -4 }, { -21488, 10, -4 }, { -21488, 10, -4 }, { -11488, 10, -4 }, { 38512, 10, -4 }, { 38512, 10, -4 }, { -36488, 10, -4 }, { -11488, 10, -4 }, { -26488, 10, -4 }, { -26488, 10, -4 }, { -21488, 10, -4 }, { 48512, 10, -4 }, { 48512, 10, -4 }, { -41488, 10, -4 }, { 53512, 10, -4 }, { -51433, 10, -4 }, { -53512, 10, -4 }, { -44852, 10, -4 }, { -12688, 10, -4 }, { 2686, 10, -4 }, { 9589, 10, -4 }, { 9589, 10, -4 }, { 2686, 10, -4 }, { 17436, 10, -4 }, { 24338, 10, -4 }, { 24338, 10, -4 }, { 17436, 10, -4 }, { -288, 10, -4 }, { -24588, 10, -4 }, { -8388, 10, -4 }, { 35412, 10, -4 }, { 35412, 10, -4 }, { -35411, 10, -4 }, { -42314, 10, -4 }, { -8388, 10, -4 }, { -32688, 10, -4 }, { -31857, 10, -4 }, { -29588, 10, -4 }, { -21118, 10, -4 }, { -24588, 10, -4 }, { 51612, 10, -4 }, { 51612, 10, -4 }, { 6612, 10, -4 }, { 59712, 10, -4 }, { -55582, 10, -4 }, { -59176, 10, -4 }, { -44204, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 6, 6, 7, 12, 12, 13, 13, 14, 14, 16, 17, 18, 19, 21, 22, 24, 25, 28, 29, 30, 32, 33 }, aid2 { 30, 34, 15, 19, 13, 15, 16, 17, 18, 21, 22, 20, 24, 25, 20, 28, 29, 27, 27, 31, 31, 32, 33, 34 } } } } } }, 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 { 774, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 6 }, { 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 8100000000000001D000001E00000800000C2CE1980632C4830006408802AD52D0008208002522 000888018E6CC80E663AC4F5BB973928E4C611D8F9879899828E00000000000000000000000000 000000000000000000'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 "1-(2-furylmethyl)-4-hydroxy-6-methyl-3-[phenyl-(4-phenylpi perazin-1-yl)methyl]pyridin-2-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 "1-(2-furanylmethyl)-4-hydroxy-6-methyl-3-[phenyl-(4-phenyl -1-piperazinyl)methyl]-2-pyridinone" }, { 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-(furan-2-ylmethyl)-4-hydroxy-6-methyl-3-[phenyl-(4-pheny lpiperazin-1-yl)methyl]pyridin-2-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 "1-(furan-2-ylmethyl)-4-hydroxy-6-methyl-3-[phenyl-(4-pheny lpiperazin-1-yl)methyl]pyridin-2-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 "1-(furan-2-ylmethyl)-6-methyl-4-oxidanyl-3-[phenyl-(4-phen ylpiperazin-1-yl)methyl]pyridin-2-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 "1-(2-furfuryl)-4-hydroxy-6-methyl-3-[phenyl-(4-phenylpiper azino)methyl]-2-pyridone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H29N3O3/c1-21-19-25(32)26(28(33)31(21)20-24-13 -8-18-34-24)27(22-9-4-2-5-10-22)30-16-14-29(15-17-30)23-11-6-3-7-12-23/h2-13,1 8-19,27,32H,14-17,20H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HBJXCKMLFJVLSB-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 { 39, 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 "455.22089180" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H29N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C(=O)N1CC2=CC=CO2)C(C3=CC=CC=C3)N4CCN(CC4)C5=CC= CC=C5)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C(=O)N1CC2=CC=CO2)C(C3=CC=CC=C3)N4CCN(CC4)C5=CC= CC=C5)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 602, 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 "455.22089180" } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }