PC-Compounds ::= { { id { id cid 53245626 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 21, 28, 11, 12, 13, 14, 15, 18, 10, 13, 10, 17, 7, 8, 10, 29, 9, 30, 31, 9, 32, 33, 34, 35, 14, 36, 37, 15, 38, 39, 16, 40, 41, 42, 43, 17, 19, 20, 21, 22, 23, 44, 24, 45, 25, 26, 46, 24, 47, 48, 27, 49, 27, 50, 51, 52, 53, 54 }, order { single, single, single, single, single, single, single, single, single, double, 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, double, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 7364, 10, -3 }, { 66569, 10, -4 }, { 76228, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 59062, 10, -4 }, { 72035, 10, -4 }, { 79629, 10, -4 }, { 68174, 10, -4 }, { 6058, 10, -3 }, { 82217, 10, -4 }, { 77833, 10, -4 }, { 3588, 10, -3 }, { 31894, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 31894, 10, -4 }, { 3588, 10, -3 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 32631, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 6069, 10, -3 }, { 32631, 10, -4 }, { 4666, 10, -3 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 } }, y { { -2483, 10, -3 }, { 517, 10, -3 }, { -1483, 10, -3 }, { 2017, 10, -3 }, { 3517, 10, -3 }, { 3517, 10, -3 }, { 32582, 10, -4 }, { 4483, 10, -3 }, { 42241, 10, -4 }, { 3017, 10, -3 }, { 17, 10, -3 }, { 17, 10, -3 }, { 1517, 10, -3 }, { -983, 10, -3 }, { -983, 10, -3 }, { 2017, 10, -3 }, { 3017, 10, -3 }, { -2483, 10, -3 }, { 14824, 10, -4 }, { 35517, 10, -4 }, { -2983, 10, -3 }, { -2983, 10, -3 }, { 19962, 10, -4 }, { 30378, 10, -4 }, { -3983, 10, -3 }, { -3983, 10, -3 }, { -4483, 10, -3 }, { -2983, 10, -3 }, { 38945, 10, -4 }, { 26593, 10, -4 }, { 30978, 10, -4 }, { 50818, 10, -4 }, { 46434, 10, -4 }, { 40637, 10, -4 }, { 4823, 10, -3 }, { 5996, 10, -4 }, { -906, 10, -4 }, { -906, 10, -4 }, { 5996, 10, -4 }, { -8753, 10, -4 }, { -15656, 10, -4 }, { -15656, 10, -4 }, { -8753, 10, -4 }, { 8624, 10, -4 }, { 41717, 10, -4 }, { -2673, 10, -3 }, { 16842, 10, -4 }, { 33499, 10, -4 }, { -4293, 10, -3 }, { -4293, 10, -3 }, { -5103, 10, -3 }, { -35199, 10, -4 }, { -3293, 10, -3 }, { -2446, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 13, 16, 16, 17, 18, 18, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 10, 13, 10, 17, 16, 17, 19, 20, 21, 22, 23, 24, 25, 26, 24, 27, 27 } } } } } }, 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 { 505, 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 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 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 '00000371E07BA0000000000000000000000000006000000000003C78 81000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122 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-cyclobutyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazol ine" }, { 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-cyclobutyl-4-[4-(2-methoxyphenyl)-1-piperazinyl]quinazol ine" }, { 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-cyclobutyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazol ine" }, { 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-cyclobutyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazol ine" }, { 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-cyclobutyl-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazol ine" }, { 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-cyclobutyl-4-[4-(2-methoxyphenyl)piperazino]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H26N4O/c1-28-21-12-5-4-11-20(21)26-13-15-27(16 -14-26)23-18-9-2-3-10-19(18)24-22(25-23)17-7-6-8-17/h2-5,9-12,17H,6-8,13-16H2, 1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HOHUZHPCXFCPMJ-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 { 47, 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 "374.21066147" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26N4O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "374.5" }, { 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)C3=NC(=NC4=CC=CC=C43)C5CCC5" }, { 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)C3=NC(=NC4=CC=CC=C43)C5CCC5" }, { 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 { 415, 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 "374.21066147" } }, count { heavy-atom 28, 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 } } }