PC-Compounds ::= { { id { id cid 58060611 }, 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, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 34, 34, 34 }, aid2 { 9, 10, 17, 20, 7, 8, 11, 11, 15, 13, 15, 19, 22, 9, 35, 36, 10, 37, 38, 39, 40, 41, 42, 12, 13, 14, 16, 17, 43, 19, 18, 44, 18, 45, 46, 47, 21, 23, 24, 48, 25, 49, 26, 50, 27, 31, 28, 30, 27, 51, 52, 29, 53, 32, 34, 33, 54, 55, 56, 57, 33, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 8134, 10, -3 }, { 46038, 10, -4 }, { 8134, 10, -3 }, { 9, 10, 0 }, { 8134, 10, -3 }, { 9866, 10, -3 }, { 9, 10, 0 }, { 72679, 10, -4 }, { 9, 10, 0 }, { 72679, 10, -4 }, { 8134, 10, -3 }, { 72679, 10, -4 }, { 72679, 10, -4 }, { 6374, 10, -3 }, { 9, 10, 0 }, { 6374, 10, -3 }, { 54679, 10, -4 }, { 54679, 10, -4 }, { 9866, 10, -3 }, { 37359, 10, -4 }, { 3732, 10, -3 }, { 10732, 10, -3 }, { 28718, 10, -4 }, { 28641, 10, -4 }, { 10732, 10, -3 }, { 20038, 10, -4 }, { 2, 10, 0 }, { 115981, 10, -4 }, { 115981, 10, -4 }, { 9866, 10, -3 }, { 28602, 10, -4 }, { 10732, 10, -3 }, { 9866, 10, -3 }, { 124641, 10, -4 }, { 96106, 10, -4 }, { 9212, 10, -3 }, { 70559, 10, -4 }, { 66574, 10, -4 }, { 9212, 10, -3 }, { 96106, 10, -4 }, { 66574, 10, -4 }, { 70559, 10, -4 }, { 63812, 10, -4 }, { 63812, 10, -4 }, { 49322, 10, -4 }, { 100781, 10, -4 }, { 104766, 10, -4 }, { 42678, 10, -4 }, { 11269, 10, -3 }, { 28742, 10, -4 }, { 14681, 10, -4 }, { 14619, 10, -4 }, { 12135, 10, -3 }, { 93291, 10, -4 }, { 34802, 10, -4 }, { 28578, 10, -4 }, { 22402, 10, -4 }, { 10732, 10, -3 }, { 93291, 10, -4 }, { 127741, 10, -4 }, { 13001, 10, -3 }, { 121541, 10, -4 } }, y { { -475, 10, -2 }, { -17742, 10, -4 }, { -275, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -17847, 10, -4 }, { -25, 10, -2 }, { 2847, 10, -4 }, { -12708, 10, -4 }, { -2292, 10, -4 }, { 25, 10, -2 }, { -12775, 10, -4 }, { -2775, 10, -4 }, { 175, 10, -2 }, { -17808, 10, -4 }, { 2192, 10, -4 }, { 275, 10, -2 }, { -12842, 10, -4 }, { -2842, 10, -4 }, { 325, 10, -2 }, { 425, 10, -2 }, { 325, 10, -2 }, { 12192, 10, -4 }, { 475, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { -33577, 10, -4 }, { -26674, 10, -4 }, { -26674, 10, -4 }, { -33577, 10, -4 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -41423, 10, -4 }, { -48326, 10, -4 }, { -24046, 10, -4 }, { 9046, 10, -4 }, { 829, 10, -4 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 346, 10, -4 }, { 144, 10, -2 }, { -24008, 10, -4 }, { -15962, 10, -4 }, { 238, 10, -4 }, { 294, 10, -2 }, { 294, 10, -2 }, { 12215, 10, -4 }, { 18392, 10, -4 }, { 12168, 10, -4 }, { 537, 10, -2 }, { 456, 10, -2 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 11, 12, 12, 13, 14, 16, 17, 20, 20, 21, 23, 24, 25, 25, 26, 28, 29, 30, 32 }, aid2 { 11, 15, 13, 15, 12, 13, 14, 16, 17, 18, 18, 21, 23, 24, 26, 27, 28, 30, 27, 29, 32, 33, 33 } } } } } }, 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 { 654, 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 0 }, { 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 6 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 C1020000000000B1F400001E00000000000C0CE19F0633F6F7081400A003366364008288292122 A00998203E6C988E6EA2C4F9DB973C28ECC013D8E827B0C0500E00400300000200000080060000 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 "N-[[6-(3-methylphenoxy)-4-morpholino-quinazolin-2-yl]methy l]-1-(m-tolyl)methanimine" }, { 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 "N-[[6-(3-methylphenoxy)-4-(4-morpholinyl)-2-quinazolinyl]m ethyl]-1-(3-methylphenyl)methanimine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[6-(3-methylphenoxy)-4-morpholin-4-ylquinazolin- 2-yl]methyl]-1-(3-methylphenyl)methanimine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[6-(3-methylphenoxy)-4-morpholin-4-ylquinazolin-2-yl]me thyl]-1-(3-methylphenyl)methanimine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[[6-(3-methylphenoxy)-4-morpholin-4-yl-quinazolin-2-yl]m ethyl]-1-(3-methylphenyl)methanimine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(3-methylbenzylidene)-[[6-(3-methylphenoxy)-4-morpholino-q uinazolin-2-yl]methyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C28H28N4O2/c1-20-5-3-7-22(15-20)18-29-19-27-30-26 -10-9-24(34-23-8-4-6-21(2)16-23)17-25(26)28(31-27)32-11-13-33-14-12-32/h3-10,1 5-18H,11-14,19H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ZSBSNJCQDJYRKQ-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 { 52, 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 "452.22122615" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C28H28N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC=C1)C=NCC2=NC3=C(C=C(C=C3)OC4=CC=CC(=C4)C)C(=N2) N5CCOCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(=CC=C1)C=NCC2=NC3=C(C=C(C=C3)OC4=CC=CC(=C4)C)C(=N2) N5CCOCC5" }, { 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 { 598, 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 "452.22122615" } }, count { heavy-atom 34, 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 } } }