PC-Compounds ::= { { id { id cid 68981353 }, 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 }, element { 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, 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, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 20, 19, 8, 19, 34, 13, 20, 41, 18, 28, 22, 50, 51, 8, 9, 30, 31, 32, 33, 12, 18, 14, 15, 20, 16, 17, 21, 25, 35, 22, 24, 16, 36, 17, 37, 38, 39, 40, 23, 23, 42, 26, 43, 27, 44, 28, 45, 29, 46, 29, 47, 48, 49 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 21, ltop 11, lbottom 42, right 23, rtop 19, rbottom 43, 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, 50, 51 }, conformers { { x { { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 79451, 10, -4 }, { 83437, 10, -4 }, { 6655, 10, -3 }, { 62565, 10, -4 }, { 7404, 10, -3 }, { 63301, 10, -4 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 9136, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 6538, 10, -3 }, { 5672, 10, -3 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -4, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -4, 10, 0 }, { 65, 10, -1 }, { -5, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { 55, 10, -1 }, { -5, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { 55, 10, -1 }, { 2, 10, 0 }, { -35, 10, -1 }, { 5, 10, -1 }, { -55, 10, -1 }, { 1, 10, 0 }, { -55, 10, -1 }, { 65, 10, -1 }, { -65, 10, -1 }, { -65, 10, -1 }, { 7, 10, 0 }, { -7, 10, 0 }, { 34174, 10, -4 }, { 41077, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 219, 10, -2 }, { 519, 10, -2 }, { -231, 10, -2 }, { -231, 10, -2 }, { -69, 10, -2 }, { -69, 10, -2 }, { 519, 10, -2 }, { -369, 10, -2 }, { 81, 10, -2 }, { 69, 10, -2 }, { -519, 10, -2 }, { 681, 10, -2 }, { -681, 10, -2 }, { -681, 10, -2 }, { 762, 10, -2 }, { -762, 10, -2 }, { -531, 10, -2 }, { -438, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 15, 21, 22, 24, 25, 26, 27 }, aid2 { 18, 28, 12, 18, 14, 15, 16, 17, 25, 22, 24, 16, 17, 23, 26, 27, 28, 29, 29 } } } } } }, 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 { 557, 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 '00000371E07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C08C19A043CC092C81000A802357754008280203502 2008D8A13874D80860F2C09591942108609600C8C9871888008E40000000000000208000000000 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-oxo-3-[2-(3-pyridyl)ethylamino]prop -1-enyl]benzamide" }, { 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-oxo-3-[2-(3-pyridinyl)ethylamino]pr op-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-oxo-3-(2-pyridin-3-ylethylam ino)prop-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-oxo-3-(2-pyridin-3-ylethylamino)pro p-1-enyl]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-oxidanylidene-3-(2-pyridin-3-ylethy lamino)prop-1-enyl]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-keto-3-[2-(3-pyridyl)ethylamino]pro p-1-enyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H22N4O2/c24-20-5-1-2-6-21(20)27-23(29)19-10-7- 17(8-11-19)9-12-22(28)26-15-13-18-4-3-14-25-16-18/h1-12,14,16H,13,15,24H2,(H,2 6,28)(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HRHHZTHIGCYVIT-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 { 27, 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 "386.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.4" }, { 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=CC(=O)NCCC3=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=CC(=O)NCCC3=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 { 971, 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 "386.17427596" } }, count { heavy-atom 29, 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 } } }