PC-Compounds ::= { { id { id cid 68846883 }, 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 }, element { o, o, n, 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, 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, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 11, 18, 9, 11, 32, 8, 37, 38, 18, 21, 41, 20, 26, 22, 48, 49, 11, 12, 29, 10, 30, 31, 14, 15, 19, 20, 16, 17, 18, 16, 33, 17, 34, 35, 36, 23, 39, 40, 22, 24, 25, 26, 42, 27, 43, 28, 44, 45, 28, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 4, top 11, bottom 12, below 29, 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 }, conformers { { x { { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 7404, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 827, 10, -2 }, { 77331, 10, -4 }, { 827, 10, -2 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 827, 10, -2 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 68671, 10, -4 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { 325, 10, -2 }, { -325, 10, -2 }, { 175, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { 575, 10, -2 }, { -425, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 575, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { 625, 10, -2 }, { -575, 10, -2 }, { -625, 10, -2 }, { 356, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 144, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 306, 10, -2 }, { 213, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { -294, 10, -2 }, { 606, 10, -2 }, { -444, 10, -2 }, { -606, 10, -2 }, { 687, 10, -2 }, { -606, 10, -2 }, { -687, 10, -2 }, { -456, 10, -2 }, { -363, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 10, 10, 12, 12, 13, 13, 14, 15, 19, 21, 21, 22, 23, 24, 25, 27 }, aid2 { 20, 26, 4, 14, 15, 19, 20, 16, 17, 16, 17, 23, 22, 24, 25, 26, 27, 28, 28 } } } } } }, 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 { 521, 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 4 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C28C19A043CC092C81000A802357754008280203502 2008D8A1B874D80860F2C0D591942108609600C8C9871C88008E40000000000000208000000000 000040000000000000'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 "N-(2-aminophenyl)-4-[[[2-amino-2-(3-pyridyl)acetyl]amino]m ethyl]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 "4-[[[2-amino-1-oxo-2-(3-pyridinyl)ethyl]amino]methyl]-N-(2 -aminophenyl)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 "N-(2-aminophenyl)-4-[[(2-amino-2-pyridin-3-ylacetyl )amino]methyl]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 "N-(2-aminophenyl)-4-[[(2-amino-2-pyridin-3-ylacetyl)amino] methyl]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 "N-(2-aminophenyl)-4-[[(2-azanyl-2-pyridin-3-yl-ethanoyl)am ino]methyl]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 "N-(2-aminophenyl)-4-[[[2-amino-2-(3-pyridyl)acetyl]amino]m ethyl]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/C21H21N5O2/c22-17-5-1-2-6-18(17)26-20(27)15-9-7-1 4(8-10-15)12-25-21(28)19(23)16-4-3-11-24-13-16/h1-11,13,19H,12,22-23H2,(H,25,2 8)(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OVTZMPAKNDAKMR-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 { 9, 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 "375.16952493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H21N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.4" }, { 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)N)NC(=O)C2=CC=C(C=C2)CNC(=O)C(C3=CN=CC=C3)N" }, { 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)N)NC(=O)C2=CC=C(C=C2)CNC(=O)C(C3=CN=CC=C3)N" }, { 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 { 123, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "375.16952493" } }, count { heavy-atom 28, 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 } } }