PC-Compounds ::= { { id { id cid 56932096 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24 }, aid2 { 13, 16, 6, 7, 10, 8, 9, 11, 12, 20, 38, 8, 25, 26, 9, 27, 28, 29, 30, 31, 32, 12, 13, 15, 33, 34, 16, 14, 17, 18, 35, 36, 37, 17, 19, 21, 39, 22, 40, 23, 41, 42, 22, 43, 44, 24, 45, 46, 47 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 80901, 10, -4 }, { 45981, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 138, 10, -2 }, { 2, 10, 0 }, { 262, 10, -2 }, { 40611, 10, -4 }, { 80829, 10, -4 }, { 80829, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 95319, 10, -4 }, { 95319, 10, -4 }, { 31951, 10, -4 }, { 4269, 10, -3 }, { 31951, 10, -4 } }, y { { -2, 10, 0 }, { 2, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -5, 10, -1 }, { -25, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { -5, 10, -1 }, { -35, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -10347, 10, -4 }, { 10347, 10, -4 }, { 2, 10, 0 }, { -5208, 10, -4 }, { 5208, 10, -4 }, { 25, 10, -1 }, { 35, 10, -1 }, { -251, 10, -4 }, { -251, 10, -4 }, { -25826, 10, -4 }, { -18923, 10, -4 }, { -4174, 10, -4 }, { -11077, 10, -4 }, { -2975, 10, -3 }, { -2975, 10, -3 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -35, 10, -1 }, { -412, 10, -2 }, { -35, 10, -1 }, { 69, 10, -2 }, { -16546, 10, -4 }, { 16546, 10, -4 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { -8329, 10, -4 }, { 8329, 10, -4 }, { 219, 10, -2 }, { 381, 10, -2 }, { 381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 17, 18, 19, 21 }, aid2 { 17, 18, 19, 21, 22, 22 } } } } } }, 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 { 547, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000000000000003C40 80000000000000810000001E00100000000C0CC19804320083C000008802A45240008200002400 000888818800C80860328095319421002090008889C71989808E80000000001000000000000000 200000000000000000'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 "2-(allylamino)-3-(4-ethylpiperazin-1-yl)naphthalene-1,4-di one" }, { 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 "2-(4-ethyl-1-piperazinyl)-3-(prop-2-enylamino)naphthalene- 1,4-dione" }, { 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 "2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene- 1,4-dione" }, { 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 "2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene- 1,4-dione" }, { 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 "2-(4-ethylpiperazin-1-yl)-3-(prop-2-enylamino)naphthalene- 1,4-dione" }, { 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 "2-(allylamino)-3-(4-ethylpiperazino)-1,4-naphthoquinone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H23N3O2/c1-3-9-20-16-17(22-12-10-21(4-2)11-13- 22)19(24)15-8-6-5-7-14(15)18(16)23/h3,5-8,20H,1,4,9-13H2,2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NIVLKRJYIVBLIF-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 { 28, 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 "325.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "325.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NCC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)NCC=C" }, { 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 { 526, 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 "325.17902698" } }, count { heavy-atom 24, 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 } } }