PC-Compounds ::= { { id { id cid 52782963 }, 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 }, element { 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 11, 20, 6, 7, 10, 8, 9, 11, 12, 20, 45, 8, 33, 34, 9, 35, 36, 37, 38, 39, 40, 13, 14, 12, 41, 42, 16, 43, 17, 44, 18, 21, 46, 47, 22, 48, 22, 49, 19, 24, 20, 25, 23, 50, 51, 52, 28, 29, 26, 53, 27, 54, 27, 55, 56, 30, 57, 31, 58, 32, 59, 32, 60, 61 }, order { double, double, 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, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 2866, 10, -3 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 103312, 10, -4 }, { 103312, 10, -4 } }, y { { 1, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -35, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { -4, 10, 0 }, { -4, 10, 0 }, { 35, 10, -1 }, { -5, 10, 0 }, { -5, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 4, 10, 0 }, { -55, 10, -1 }, { 35, 10, -1 }, { 5, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { 25, 10, -1 }, { 4, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -18923, 10, -4 }, { -25826, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { -369, 10, -2 }, { -369, 10, -2 }, { 231, 10, -2 }, { 3025, 10, -3 }, { 3025, 10, -3 }, { -531, 10, -2 }, { -531, 10, -2 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { -612, 10, -2 }, { 531, 10, -2 }, { 369, 10, -2 }, { 612, 10, -2 }, { 531, 10, -2 }, { 219, 10, -2 }, { 462, 10, -2 }, { 138, 10, -2 }, { 381, 10, -2 }, { 219, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 10, 13, 14, 16, 17, 18, 18, 19, 23, 23, 24, 25, 26, 28, 29, 30, 31 }, aid2 { 13, 14, 16, 17, 22, 22, 19, 24, 25, 28, 29, 26, 27, 27, 30, 31, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 59, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000015000001E00100000000C08C1980430C083C000008802255250008200002502 000888818864C8086032C095B1942108608600C8C9871888C08E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-phenylethyl )benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]-2-(2-phenylethyl )benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-phen ylethyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-phenylethyl )benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-oxidanylidene-2-(4-phenylpiperazin-1-yl)ethyl]-2-(2-p henylethyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-keto-2-(4-phenylpiperazino)ethyl]-2-phenethyl-benzami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C27H29N3O2/c31-26(30-19-17-29(18-20-30)24-12-5-2- 6-13-24)21-28-27(32)25-14-8-7-11-23(25)16-15-22-9-3-1-4-10-22/h1-14H,15-21H2,( H,28,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FQAAPHMBGFDXBT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 45, 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 "427.22597718" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H29N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1C2=CC=CC=C2)C(=O)CNC(=O)C3=CC=CC=C3CCC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN(CCN1C2=CC=CC=C2)C(=O)CNC(=O)C3=CC=CC=C3CCC4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 526, 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 "427.22597718" } }, count { heavy-atom 32, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }