PC-Compounds ::= { { id { id cid 21002925 }, 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 }, element { o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 21 }, aid2 { 14, 37, 19, 21, 7, 8, 11, 9, 10, 12, 12, 18, 15, 18, 9, 22, 23, 10, 24, 25, 26, 27, 28, 29, 14, 30, 31, 13, 15, 16, 32, 33, 17, 19, 34, 20, 35, 36, 20, 38, 39, 40, 41 }, order { single, single, 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, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 72641, 10, -4 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 57875, 10, -4 }, { 6186, 10, -3 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 31963, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -36123, 10, -4 }, { 18635, 10, -4 }, { -11123, 10, -4 }, { 8877, 10, -4 }, { 23877, 10, -4 }, { 38877, 10, -4 }, { -6123, 10, -4 }, { -6123, 10, -4 }, { 3877, 10, -4 }, { 3877, 10, -4 }, { -21123, 10, -4 }, { 18877, 10, -4 }, { 23877, 10, -4 }, { -26123, 10, -4 }, { 33877, 10, -4 }, { 1853, 10, -3 }, { 39223, 10, -4 }, { 33877, 10, -4 }, { 23668, 10, -4 }, { 34085, 10, -4 }, { 23602, 10, -4 }, { -5047, 10, -4 }, { -11949, 10, -4 }, { -11949, 10, -4 }, { -5047, 10, -4 }, { 9703, 10, -4 }, { 28, 10, -2 }, { 28, 10, -2 }, { 9703, 10, -4 }, { -20047, 10, -4 }, { -26949, 10, -4 }, { -272, 10, -2 }, { -20297, 10, -4 }, { 1233, 10, -3 }, { 45423, 10, -4 }, { 36977, 10, -4 }, { -39223, 10, -4 }, { 37206, 10, -4 }, { 28983, 10, -4 }, { 26681, 10, -4 }, { 1822, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 12, 13, 13, 15, 16, 17, 19 }, aid2 { 12, 18, 15, 18, 13, 15, 16, 17, 19, 20, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 323, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E073B0000000000000000000000000000000000000003C58 80000000000000B1F000001E00000800000C0CE19E0637F6F7081600A003266364008288293122 A009D8203E6C988E7EA2C4F9DB9434286CC013D8E827B0C0100E00400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]ethanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(6-methoxy-4-quinazolinyl)-1-piperazinyl]ethanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]ethanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]ethanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(6-methoxyquinazolin-4-yl)piperazin-1-yl]ethanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-(6-methoxyquinazolin-4-yl)piperazino]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H20N4O2/c1-21-12-2-3-14-13(10-12)15(17-11-16-1 4)19-6-4-18(5-7-19)8-9-20/h2-3,10-11,20H,4-9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KCHZVDOZWHNIIR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 11, 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 "288.15862589" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H20N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.34" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=C1)N=CN=C2N3CCN(CC3)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC2=C(C=C1)N=CN=C2N3CCN(CC3)CCO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 617, 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 "288.15862589" } }, count { heavy-atom 21, 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 } } }