PC-Compounds ::= { { id { id cid 24810746 }, 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, 60, 61, 62 }, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 17, 6, 7, 8, 11, 12, 14, 13, 17, 19, 13, 18, 9, 10, 13, 11, 31, 32, 12, 33, 34, 15, 35, 36, 16, 37, 38, 39, 40, 41, 42, 20, 43, 44, 45, 46, 47, 48, 49, 50, 21, 21, 22, 23, 24, 51, 52, 53, 25, 26, 54, 28, 55, 29, 56, 27, 57, 27, 58, 59, 30, 60, 30, 61, 62 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 4666, 10, -3 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 58981, 10, -4 }, { 68981, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 78981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 54231, 10, -4 }, { 54231, 10, -4 }, { 63155, 10, -4 }, { 70058, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 6935, 10, -3 }, { 67081, 10, -4 }, { 58612, 10, -4 }, { 78981, 10, -4 }, { 85181, 10, -4 }, { 78981, 10, -4 }, { 104822, 10, -4 }, { 98622, 10, -4 }, { 92422, 10, -4 }, { 29132, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 86671, 10, -4 } }, y { { -275, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 1116, 10, -3 }, { -616, 10, -3 }, { 75, 10, -2 }, { 225, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { 1982, 10, -3 }, { -616, 10, -3 }, { -175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { -125, 10, -2 }, { 2847, 10, -4 }, { -275, 10, -2 }, { -125, 10, -2 }, { -17847, 10, -4 }, { -2292, 10, -4 }, { -12708, 10, -4 }, { -325, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -2249, 10, -4 }, { -2249, 10, -4 }, { 23326, 10, -4 }, { 16423, 10, -4 }, { 15146, 10, -4 }, { 7175, 10, -4 }, { -8281, 10, -4 }, { -12266, 10, -4 }, { 1674, 10, -4 }, { 8577, 10, -4 }, { 2725, 10, -3 }, { 2725, 10, -3 }, { 16674, 10, -4 }, { 23577, 10, -4 }, { 1672, 10, -3 }, { 2519, 10, -3 }, { 2292, 10, -3 }, { -1236, 10, -3 }, { -616, 10, -3 }, { 4, 10, -3 }, { 325, 10, -2 }, { 387, 10, -2 }, { 325, 10, -2 }, { 9046, 10, -4 }, { -306, 10, -2 }, { -63, 10, -2 }, { -24046, 10, -4 }, { 829, 10, -4 }, { -15829, 10, -4 }, { -387, 10, -2 }, { -144, 10, -2 }, { -306, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 17, 18, 18, 19, 19, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 13, 17, 13, 18, 21, 21, 22, 23, 24, 25, 26, 28, 29, 27, 27, 30, 30 } } } } } }, 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 { 615, 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 0 }, { 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 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 "2021.10.14" }, value binary '00000371F07BA0000000000000000000000000000000000000003C60 81000000000000814000001E00000000000C88C1980433C083000000A802277274008200012502 000988012864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000 040000000000000000'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-[1-ethyl-1-(4-ethylpiperazin-1-yl)propyl]-3-phenyl-quina zolin-4-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-[3-(4-ethyl-1-piperazinyl)pentan-3-yl]-3-phenyl-4-quinaz olinone" }, { 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-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-3-phenylquinazoli n-4-one" }, { 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-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-3-phenylquinazoli n-4-one" }, { 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-[3-(4-ethylpiperazin-1-yl)pentan-3-yl]-3-phenyl-quinazol in-4-one" }, { 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-[1-ethyl-1-(4-ethylpiperazino)propyl]-3-phenyl-quinazoli n-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H32N4O/c1-4-25(5-2,28-18-16-27(6-3)17-19-28)24 -26-22-15-11-10-14-21(22)23(30)29(24)20-12-8-7-9-13-20/h7-15H,4-6,16-19H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UTIXGKYUTPJBIT-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 { 43, 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 "404.25761166" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H32N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CC)(C1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)N4CCN(CC4)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(CC)(C1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3)N4CCN(CC4)CC" }, { 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 { 392, 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 "404.25761166" } }, count { heavy-atom 30, 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 } } }