PC-Compounds ::= { { id { id cid 70154645 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 11, 19, 7, 10, 11, 19, 24, 48, 31, 34, 12, 13, 10, 14, 36, 37, 11, 15, 38, 39, 17, 40, 18, 41, 20, 22, 21, 23, 17, 18, 19, 42, 43, 25, 44, 26, 45, 27, 46, 28, 47, 31, 49, 50, 29, 51, 30, 52, 29, 53, 30, 54, 55, 56, 32, 33, 57, 35, 58, 35, 59, 60 }, order { double, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 80622, 10, -4 }, { 4269, 10, -3 }, { 66592, 10, -4 }, { 2866, 10, -3 }, { 40611, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 94651, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 14631, 10, -4 }, { 94651, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 } }, y { { 2, 10, 0 }, { 2, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { -25, 10, -1 }, { -5, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { 5, 10, -1 }, { 4, 10, 0 }, { 4, 10, 0 }, { -1, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { 5, 10, 0 }, { 35, 10, -1 }, { -35, 10, -1 }, { 4, 10, 0 }, { 55, 10, -1 }, { 55, 10, -1 }, { 4, 10, 0 }, { 5, 10, 0 }, { 5, 10, 0 }, { -4, 10, 0 }, { -35, 10, -1 }, { -4, 10, 0 }, { -55, 10, -1 }, { -5, 10, 0 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 288, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { 288, 10, -2 }, { -219, 10, -2 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { 369, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 369, 10, -2 }, { 531, 10, -2 }, { 531, 10, -2 }, { -288, 10, -2 }, { -369, 10, -2 }, { -612, 10, -2 }, { -531, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 12, 13, 14, 14, 15, 15, 16, 16, 20, 21, 22, 23, 25, 26, 27, 28, 31, 32, 33, 34 }, aid2 { 31, 34, 12, 13, 17, 18, 20, 22, 21, 23, 17, 18, 25, 26, 27, 28, 29, 30, 29, 30, 32, 33, 35, 35 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 659, 10, 0 } }, { 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 4 }, { 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 8 }, { 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 C100000000000001D400001E00100000000C08C19E043CC093C81000A803357754008280203502 2008D8A13864D80860F2C09591942108608620C8C9871889809E08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[bis(2-phenylacetyl)amino]-N-(2-pyridylmethyl)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 "4-[bis(1-oxo-2-phenylethyl)amino]-N-(2-pyridinylmethyl)ben zamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[bis(2-phenylacetyl)amino]-N-(pyridin-2-ylmethyl) benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[bis(2-phenylacetyl)amino]-N-(pyridin-2-ylmethyl)benzami de" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[bis(2-phenylethanoyl)amino]-N-(pyridin-2-ylmethyl)benza mide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[bis(2-phenylacetyl)amino]-N-(2-pyridylmethyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C29H25N3O3/c33-27(19-22-9-3-1-4-10-22)32(28(34)20 -23-11-5-2-6-12-23)26-16-14-24(15-17-26)29(35)31-21-25-13-7-8-18-30-25/h1-18H, 19-21H2,(H,31,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XUADAYAUQVASOU-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.18959167" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C29H25N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "463.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)CC(=O)N(C2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3)C(=O) CC4=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 "C1=CC=C(C=C1)CC(=O)N(C2=CC=C(C=C2)C(=O)NCC3=CC=CC=N3)C(=O) CC4=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 { 794, 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 "463.18959167" } }, count { heavy-atom 35, 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 } } }