PC-Compounds ::= { { id { id cid 52914827 }, 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, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 30, 24, 31, 29, 32, 13, 14, 15, 16, 17, 20, 12, 13, 12, 19, 9, 10, 12, 33, 11, 34, 35, 11, 36, 37, 38, 39, 18, 16, 40, 41, 17, 42, 43, 44, 45, 46, 47, 19, 21, 22, 25, 26, 23, 48, 24, 49, 24, 27, 50, 28, 51, 29, 52, 29, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, 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, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 9096, 10, -3 }, { 83889, 10, -4 }, { 93549, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 72641, 10, -4 }, { 8211, 10, -3 }, { 89356, 10, -4 }, { 96949, 10, -4 }, { 85494, 10, -4 }, { 77901, 10, -4 }, { 99537, 10, -4 }, { 95153, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 } }, y { { 22138, 10, -4 }, { 42621, 10, -4 }, { -47621, 10, -4 }, { 12379, 10, -4 }, { -7621, 10, -4 }, { 27379, 10, -4 }, { 42379, 10, -4 }, { 42379, 10, -4 }, { 39791, 10, -4 }, { 52038, 10, -4 }, { 4945, 10, -3 }, { 37379, 10, -4 }, { 22379, 10, -4 }, { 7379, 10, -4 }, { 7379, 10, -4 }, { -2621, 10, -4 }, { -2621, 10, -4 }, { 27379, 10, -4 }, { 37379, 10, -4 }, { -17621, 10, -4 }, { 22033, 10, -4 }, { 42726, 10, -4 }, { 27171, 10, -4 }, { 37587, 10, -4 }, { -22621, 10, -4 }, { -22621, 10, -4 }, { -32621, 10, -4 }, { -32621, 10, -4 }, { -37621, 10, -4 }, { 27104, 10, -4 }, { 52621, 10, -4 }, { -52621, 10, -4 }, { 36232, 10, -4 }, { 33802, 10, -4 }, { 38186, 10, -4 }, { 58027, 10, -4 }, { 53643, 10, -4 }, { 47846, 10, -4 }, { 55439, 10, -4 }, { 13205, 10, -4 }, { 6303, 10, -4 }, { 6303, 10, -4 }, { 13205, 10, -4 }, { -1544, 10, -4 }, { -8447, 10, -4 }, { -8447, 10, -4 }, { -1544, 10, -4 }, { 15833, 10, -4 }, { 48926, 10, -4 }, { -19521, 10, -4 }, { -19521, 10, -4 }, { -35721, 10, -4 }, { -35721, 10, -4 }, { 32486, 10, -4 }, { 30184, 10, -4 }, { 21723, 10, -4 }, { 52597, 10, -4 }, { 58821, 10, -4 }, { 52645, 10, -4 }, { -5799, 10, -3 }, { -55721, 10, -4 }, { -47251, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 13, 18, 18, 19, 20, 20, 21, 22, 23, 25, 26, 27, 28 }, aid2 { 12, 13, 12, 19, 18, 19, 21, 22, 25, 26, 23, 24, 24, 27, 28, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 59, 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 "2021.05.07" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000006000000000003C78 81000000000000B1F400001E00000000000D0CC19F0633F6F7081400A003266264008288292122 A00998203EEC988D6EA2C4F9DB94342A6EC01BCAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyl-6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazin -1-yl]quinazoline" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyl-6,7-dimethoxy-4-[4-(4-methoxyphenyl)-1-pipera zinyl]quinazoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyl-6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazin -1-yl]quinazoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyl-6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazin -1-yl]quinazoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyl-6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazin -1-yl]quinazoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-cyclobutyl-6,7-dimethoxy-4-[4-(4-methoxyphenyl)piperazin o]quinazoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H30N4O3/c1-30-19-9-7-18(8-10-19)28-11-13-29(14 -12-28)25-20-15-22(31-2)23(32-3)16-21(20)26-24(27-25)17-5-4-6-17/h7-10,15-17H, 4-6,11-14H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QMNQEIUIXDQYDW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 46, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)N2CCN(CC2)C3=NC(=NC4=CC(=C(C=C43)OC)OC)C5CC C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 6, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.23179083" } }, 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 } } }