PC-Compounds ::= { { id { id cid 59237280 }, 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, 63 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 15, 17, 16, 49, 31, 32, 9, 10, 13, 11, 12, 14, 17, 18, 18, 21, 24, 17, 20, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 15, 41, 42, 16, 43, 44, 45, 46, 47, 48, 19, 20, 22, 23, 27, 28, 25, 50, 26, 51, 52, 53, 54, 26, 55, 56, 29, 57, 30, 58, 31, 59, 31, 60, 61, 62, 63 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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, double, double, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, 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, 63 }, conformers { { x { { 63981, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 87407, 10, -4 }, { 83422, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 86671, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 349, 10, -2 }, { 32631, 10, -4 }, { 411, 10, -2 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 63981, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 75101, 10, -4 }, { 81301, 10, -4 }, { 87501, 10, -4 } }, y { { -655, 10, -3 }, { 6345, 10, -3 }, { -5655, 10, -3 }, { 1845, 10, -3 }, { 3845, 10, -3 }, { -2155, 10, -3 }, { -3655, 10, -3 }, { -655, 10, -3 }, { 2345, 10, -3 }, { 2345, 10, -3 }, { 3345, 10, -3 }, { 3345, 10, -3 }, { 845, 10, -3 }, { 4845, 10, -3 }, { 345, 10, -3 }, { 5345, 10, -3 }, { -1155, 10, -3 }, { -2655, 10, -3 }, { -2155, 10, -3 }, { -1155, 10, -3 }, { -4155, 10, -3 }, { -26897, 10, -4 }, { -6203, 10, -4 }, { -4155, 10, -3 }, { -21758, 10, -4 }, { -11342, 10, -4 }, { -3655, 10, -3 }, { -5155, 10, -3 }, { -4155, 10, -3 }, { -5655, 10, -3 }, { -5155, 10, -3 }, { -6655, 10, -3 }, { 17624, 10, -4 }, { 24527, 10, -4 }, { 24527, 10, -4 }, { 17624, 10, -4 }, { 32373, 10, -4 }, { 39276, 10, -4 }, { 39276, 10, -4 }, { 32373, 10, -4 }, { 2624, 10, -4 }, { 9527, 10, -4 }, { 54276, 10, -4 }, { 47373, 10, -4 }, { 9276, 10, -4 }, { 2373, 10, -4 }, { 47624, 10, -4 }, { 54527, 10, -4 }, { 6655, 10, -3 }, { -33096, 10, -4 }, { -4, 10, -4 }, { -36181, 10, -4 }, { -4465, 10, -3 }, { -46919, 10, -4 }, { -24879, 10, -4 }, { -8221, 10, -4 }, { -3035, 10, -3 }, { -5465, 10, -3 }, { -3845, 10, -3 }, { -6275, 10, -3 }, { -6655, 10, -3 }, { -7275, 10, -3 }, { -6655, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 8, 18, 19, 19, 20, 21, 21, 22, 23, 25, 27, 28, 29, 30 }, aid2 { 17, 18, 17, 20, 19, 20, 22, 23, 27, 28, 25, 26, 26, 29, 30, 31, 31 } } } } } }, 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 { 54, 10, 1 } }, { 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 8 }, { 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 9 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00000800000C0CE19E0633F6F7081600A003266264008288292122 A00998203E6C988E7EE2C4F9DB9D34286CC013D8E827B0C0000E00400000000200000080000000 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-[4-[2-[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]oxy ethyl]piperazin-1-yl]ethanol" }, { 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-[2-[[4-(4-methoxy-N-methylanilino)-2-quinazolinyl]oxy ]ethyl]-1-piperazinyl]ethanol" }, { 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-[2-[4-(4-methoxy-N-methylanilino)quinazolin-2- yl]oxyethyl]piperazin-1-yl]ethanol" }, { 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-[2-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxye thyl]piperazin-1-yl]ethanol" }, { 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-[2-[4-[(4-methoxyphenyl)-methyl-amino]quinazolin-2-yl ]oxyethyl]piperazin-1-yl]ethanol" }, { 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-[4-[2-[4-(4-methoxy-N-methyl-anilino)quinazolin-2-yl]oxy ethyl]piperazino]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H31N5O3/c1-27(19-7-9-20(31-2)10-8-19)23-21-5-3 -4-6-22(21)25-24(26-23)32-18-16-29-13-11-28(12-14-29)15-17-30/h3-10,30H,11-18H 2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DUEFSVBZTPNXBK-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.24268987" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H31N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "437.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)OCCN4CCN(CC4)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(C1=CC=C(C=C1)OC)C2=NC(=NC3=CC=CC=C32)OCCN4CCN(CC4)CCO" }, { 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 { 742, 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 "437.24268987" } }, count { heavy-atom 32, 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 } } }