PC-Compounds ::= { { id { id cid 68977665 }, 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, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27 }, aid2 { 18, 6, 7, 32, 17, 18, 39, 22, 27, 19, 48, 49, 10, 28, 29, 11, 30, 31, 12, 13, 14, 15, 16, 18, 20, 22, 12, 33, 34, 15, 35, 16, 36, 37, 38, 19, 21, 23, 26, 40, 24, 41, 42, 25, 43, 25, 44, 45, 27, 46, 47 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 11, ltop 7, lbottom 33, right 12, rtop 8, rbottom 34, parity any, type planar } }, 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 { { 6001, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 7404, 10, -3 }, { 6538, 10, -3 }, { 45981, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 85991, 10, -4 }, { 5672, 10, -3 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 100021, 10, -4 }, { 100021, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -325, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 625, 10, -2 }, { -425, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { 475, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { -475, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { 575, 10, -2 }, { -575, 10, -2 }, { -575, 10, -2 }, { -625, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 294, 10, -2 }, { 144, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -294, 10, -2 }, { 363, 10, -2 }, { -444, 10, -2 }, { 606, 10, -2 }, { -606, 10, -2 }, { -606, 10, -2 }, { -687, 10, -2 }, { 444, 10, -2 }, { 606, 10, -2 }, { -456, 10, -2 }, { -363, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 9, 9, 10, 10, 11, 13, 14, 17, 17, 19, 20, 21, 23, 24, 26 }, aid2 { 22, 27, 13, 14, 15, 16, 20, 22, 12, 15, 16, 19, 21, 23, 26, 24, 25, 25, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 473, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 7 }, { 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 "2021.10.14" }, value binary '00000371E07BA0000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C08C19A043CC092C81000A802357754008280203502 2008D8A13874D80860F2C0D591942108609400C8C9871888008E40000000000000208000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-aminophenyl)-4-[3-(3-pyridylmethylamino)prop-1-enyl]b enzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-aminophenyl)-4-[3-(3-pyridinylmethylamino)prop-1-enyl ]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-aminophenyl)-4-[3-(pyridin-3-ylmethylamino)pro p-1-enyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-aminophenyl)-4-[3-(pyridin-3-ylmethylamino)prop-1-eny l]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-aminophenyl)-4-[3-(pyridin-3-ylmethylamino)prop-1-eny l]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-(2-aminophenyl)-4-[3-(3-pyridylmethylamino)prop-1-enyl]b enzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H22N4O/c23-20-7-1-2-8-21(20)26-22(27)19-11-9-1 7(10-12-19)5-3-13-24-15-18-6-4-14-25-16-18/h1-12,14,16,24H,13,15,23H2,(H,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YMXBXDJXAOTFQG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C=CCNCC3=CN=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)C=CCNCC3=CN=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 8, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "358.17936134" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }