PC-Compounds ::= { { id { id cid 17433488 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 14, 24, 7, 8, 11, 9, 10, 12, 13, 18, 13, 21, 21, 48, 49, 9, 27, 28, 10, 29, 30, 31, 32, 33, 34, 13, 35, 36, 14, 15, 16, 17, 37, 19, 38, 19, 39, 20, 22, 40, 21, 23, 25, 41, 26, 42, 43, 44, 45, 26, 46, 47 }, order { single, single, single, single, single, single, single, single, double, single, single, double, 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, double, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 89962, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 38, 10, -1 }, { 115942, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 89962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66535, 10, -4 }, { 70521, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 67966, 10, -4 }, { 59996, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 121312, 10, -4 }, { 121312, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 83762, 10, -4 }, { 89962, 10, -4 }, { 96162, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 5203, 10, -3 }, { 41291, 10, -4 } }, y { { -12673, 10, -4 }, { 17327, 10, -4 }, { 7327, 10, -4 }, { 22327, 10, -4 }, { 7327, 10, -4 }, { -7673, 10, -4 }, { 7327, 10, -4 }, { 22327, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { 22327, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { -7673, 10, -4 }, { 7327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { -7673, 10, -4 }, { 7327, 10, -4 }, { 2327, 10, -4 }, { 22673, 10, -4 }, { 198, 10, -3 }, { -22673, 10, -4 }, { 17535, 10, -4 }, { 7119, 10, -4 }, { 8403, 10, -4 }, { 1501, 10, -4 }, { 27076, 10, -4 }, { 27076, 10, -4 }, { -2423, 10, -4 }, { -2423, 10, -4 }, { 1625, 10, -3 }, { 23153, 10, -4 }, { 27076, 10, -4 }, { 27076, 10, -4 }, { 13527, 10, -4 }, { -18873, 10, -4 }, { 5427, 10, -4 }, { -10773, 10, -4 }, { 28873, 10, -4 }, { -422, 10, -3 }, { -22673, 10, -4 }, { -28873, 10, -4 }, { -22673, 10, -4 }, { 20656, 10, -4 }, { 3998, 10, -4 }, { -10773, 10, -4 }, { -10773, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 12, 12, 14, 15, 16, 17, 18, 18, 20, 20, 22, 23, 25 }, aid2 { 13, 18, 13, 21, 14, 15, 16, 17, 19, 19, 20, 22, 21, 23, 25, 26, 26 } } } } } }, 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 { 442, 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 6 }, { 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 4 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000C0CC19F0633F6F7481400A003266264008288292122 A00998203F6C988E6EA2C4F9DB9534286CC013D8E82790C0000E00000000000210000000000000 042000000000000000'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-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4- amine" }, { 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-methoxyphenyl)-1-piperazinyl]methyl]-4-quinazolin amine" }, { 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-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4- amine" }, { 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-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4- amine" }, { 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-methoxyphenyl)piperazin-1-yl]methyl]quinazolin-4- amine" }, { 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-methoxyphenyl)piperazino]methyl]quinazolin-4-yl] amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C20H23N5O/c1-26-18-9-5-4-8-17(18)25-12-10-24(11-1 3-25)14-19-22-16-7-3-2-6-15(16)20(21)23-19/h2-9H,10-14H2,1H3,(H2,21,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FCJLRADJSPIYQX-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 { 26, 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 "349.19026037" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C20H23N5O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "349.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)CC3=NC4=CC=CC=C4C(=N3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=CC=C1N2CCN(CC2)CC3=NC4=CC=CC=C4C(=N3)N" }, { 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 { 675, 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 "349.19026037" } }, count { heavy-atom 26, 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 } } }