PC-Compounds ::= { { id { id cid 56729185 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 23, 28, 6, 8, 30, 8, 14, 11, 14, 14, 21, 40, 7, 10, 29, 12, 13, 9, 11, 15, 31, 32, 33, 16, 17, 34, 18, 35, 19, 36, 20, 37, 22, 38, 22, 39, 20, 41, 42, 23, 24, 43, 25, 26, 44, 27, 45, 27, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 7, bottom 10, below 29, parity any, type tetrahedral } }, 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 }, conformers { { x { { 81301, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 41291, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 6935, 10, -3 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 55321, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 63981, 10, -4 }, { 93062, 10, -4 }, { 95331, 10, -4 }, { 86862, 10, -4 } }, y { { 275, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { -275, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { -2847, 10, -4 }, { 17847, 10, -4 }, { -425, 10, -2 }, { -425, 10, -2 }, { 2292, 10, -4 }, { 12708, 10, -4 }, { 275, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { -113, 10, -2 }, { -156, 10, -2 }, { -17869, 10, -4 }, { -94, 10, -2 }, { -7131, 10, -4 }, { -294, 10, -2 }, { -294, 10, -2 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { -456, 10, -2 }, { -456, 10, -2 }, { 144, 10, -2 }, { -829, 10, -4 }, { 15829, 10, -4 }, { -537, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 537, 10, -2 }, { 27131, 10, -4 }, { 356, 10, -2 }, { 37869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 6, 7, 7, 8, 9, 9, 11, 12, 13, 15, 16, 17, 18, 19, 21, 21, 23, 24, 25, 26 }, aid2 { 8, 14, 11, 14, 10, 12, 13, 9, 11, 15, 16, 17, 18, 19, 20, 22, 22, 20, 23, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 47, 10, 1 } }, { 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 5 }, { 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 2 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100000000C2CC19E0633F6F6C81400A003266264008288292122 A00998A03F6C988E2EA2C4F9DB8534286CD013D8E82790C0800E00000000000210000000000000 042000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-(2-methoxyphenyl)-N4-(1-phenylethyl)quinazoline-2,4-dia mine" }, { 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 "N2-(2-methoxyphenyl)-N4-(1-phenylethyl)quinazoline-2,4-dia mine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-(2-methoxyphenyl)-4-N-(1-phenylethyl)qui nazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-N-(2-methoxyphenyl)-4-N-(1-phenylethyl)quinazoline-2,4-d iamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N2-(2-methoxyphenyl)-N4-(1-phenylethyl)quinazoline-2,4-dia mine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-methoxyphenyl)-[4-(1-phenylethylamino)quinazolin-2-yl]a mine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H22N4O/c1-16(17-10-4-3-5-11-17)24-22-18-12-6-7 -13-19(18)25-23(27-22)26-20-14-8-9-15-21(20)28-2/h3-16H,1-2H3,(H2,24,25,26,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YSUAXKQFIOIEOW-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 { 56, 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 "370.17936134" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H22N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)NC4=CC=CC=C4OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C1=CC=CC=C1)NC2=NC(=NC3=CC=CC=C32)NC4=CC=CC=C4OC" }, { 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 { 591, 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 "370.17936134" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }