PC-Compounds ::= { { id { id cid 60555138 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 25, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 14, 24, 8, 14, 37, 10, 11, 38, 24, 25, 50, 28, 34, 9, 10, 36, 12, 13, 15, 19, 17, 39, 18, 40, 20, 16, 41, 22, 24, 21, 42, 21, 43, 23, 44, 26, 27, 45, 23, 46, 47, 28, 48, 49, 29, 51, 30, 52, 32, 31, 53, 31, 54, 55, 33, 56, 35, 57, 35, 58, 59 }, order { double, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 10, below 36, 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 }, conformers { { x { { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 57932, 10, -4 }, { 49272, 10, -4 }, { 49272, 10, -4 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 40611, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 94651, 10, -4 }, { 54641, 10, -4 }, { 68671, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 4269, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 125, 10, -2 }, { 475, 10, -2 }, { -125, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { -25, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { 425, 10, -2 }, { 575, 10, -2 }, { -425, 10, -2 }, { 475, 10, -2 }, { 625, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { -625, 10, -2 }, { 244, 10, -2 }, { 294, 10, -2 }, { 156, 10, -2 }, { 456, 10, -2 }, { 213, 10, -2 }, { 6, 10, -2 }, { 537, 10, -2 }, { 294, 10, -2 }, { 6, 10, -2 }, { 456, 10, -2 }, { -237, 10, -2 }, { -156, 10, -2 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -306, 10, -2 }, { 363, 10, -2 }, { 606, 10, -2 }, { 444, 10, -2 }, { 687, 10, -2 }, { 606, 10, -2 }, { -444, 10, -2 }, { -606, 10, -2 }, { -606, 10, -2 }, { -687, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 9, 11, 11, 12, 13, 15, 16, 17, 18, 19, 20, 20, 22, 26, 27, 28, 29, 30, 32, 33, 34 }, aid2 { 28, 34, 10, 12, 13, 15, 19, 17, 18, 16, 22, 21, 21, 23, 26, 27, 23, 29, 30, 32, 31, 31, 33, 35, 35 } } } } } }, 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 { 702, 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 3 }, { 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 8 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 C100000000000001D400001E00100000000C28C19E043CC092C81000A803357754008280203502 2008D8A1B864D80860F2C095B1942108609600C8C9871C88808E00000040000000000000008000 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 "3-[(2-benzamido-2-phenyl-acetyl)amino]-N-(2-pyridylmethyl) benzamide" }, { 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 "3-[(2-benzamido-1-oxo-2-phenylethyl)amino]-N-(2-pyridinylm ethyl)benzamide" }, { 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 "3-[(2-benzamido-2-phenylacetyl)amino]-N-(pyridin-2- ylmethyl)benzamide" }, { 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 "3-[(2-benzamido-2-phenylacetyl)amino]-N-(pyridin-2-ylmethy l)benzamide" }, { 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 "3-[(2-benzamido-2-phenyl-ethanoyl)amino]-N-(pyridin-2-ylme thyl)benzamide" }, { 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 "3-[(2-benzamido-2-phenyl-acetyl)amino]-N-(2-pyridylmethyl) benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H24N4O3/c33-26(30-19-24-15-7-8-17-29-24)22-14- 9-16-23(18-22)31-28(35)25(20-10-3-1-4-11-20)32-27(34)21-12-5-2-6-13-21/h1-18,2 5H,19H2,(H,30,33)(H,31,35)(H,32,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CPWYIJQDQKTFGU-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 { 35, 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 "464.18484064" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H24N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3)NC(=O )C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C=C1)C(C(=O)NC2=CC=CC(=C2)C(=O)NCC3=CC=CC=N3)NC(=O )C4=CC=CC=C4" }, { 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 { 1, 10, 2 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "464.18484064" } }, count { heavy-atom 35, 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 } } }