PC-Compounds ::= { { id { id cid 56729254 }, 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, n, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 13, 30, 7, 8, 11, 9, 10, 12, 12, 15, 12, 17, 15, 18, 44, 9, 34, 35, 10, 36, 37, 38, 39, 40, 41, 13, 14, 19, 20, 42, 16, 17, 23, 24, 21, 25, 43, 22, 45, 22, 46, 28, 29, 47, 26, 48, 27, 49, 50, 51, 52, 27, 53, 54, 31, 55, 32, 56, 57, 58, 59, 33, 60, 33, 61, 62 }, 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, double, double, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 18, above 6, top 21, bottom 25, below 43, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 98622, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 83422, 10, -4 }, { 87407, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 68656, 10, -4 }, { 76626, 10, -4 }, { 6186, 10, -3 }, { 57875, 10, -4 }, { 84592, 10, -4 }, { 55321, 10, -4 }, { 41291, 10, -4 }, { 112651, 10, -4 }, { 98622, 10, -4 }, { 112651, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 67081, 10, -4 }, { 6935, 10, -3 }, { 60881, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 104182, 10, -4 }, { 112651, 10, -4 }, { 110382, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 } }, y { { 175, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 125, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { 425, 10, -2 }, { -2847, 10, -4 }, { 17847, 10, -4 }, { -125, 10, -2 }, { 2292, 10, -4 }, { 12708, 10, -4 }, { -325, 10, -2 }, { -325, 10, -2 }, { 125, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { 3725, 10, -3 }, { 3725, 10, -3 }, { 7751, 10, -4 }, { 7751, 10, -4 }, { 33326, 10, -4 }, { 26423, 10, -4 }, { 456, 10, -2 }, { -113, 10, -2 }, { -156, 10, -2 }, { 294, 10, -2 }, { 537, 10, -2 }, { 456, 10, -2 }, { -9046, 10, -4 }, { 24046, 10, -4 }, { -17869, 10, -4 }, { -94, 10, -2 }, { -7131, 10, -4 }, { -829, 10, -4 }, { 15829, 10, -4 }, { -294, 10, -2 }, { -294, 10, -2 }, { 7131, 10, -4 }, { 94, 10, -2 }, { 17869, 10, -4 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 11, 11, 13, 14, 15, 16, 16, 17, 18, 19, 20, 21, 21, 23, 24, 26, 28, 29, 31, 32 }, aid2 { 12, 15, 12, 17, 13, 14, 19, 20, 16, 17, 23, 24, 25, 22, 22, 28, 29, 26, 27, 27, 31, 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 { 591, 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 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 '00000371E07BA0000000000000000000000000000000000000003C78 C1020000000000B1F400001E00100000000C2CC19E0633F6F7C81400A003266264008288292122 A00998A03F6C988E6EA2C4F9DB9534286CD013D8E82790C0800E00000000000210000000000000 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 "2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)qui nazolin-4-amine" }, { 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-(2-methoxyphenyl)-1-piperazinyl]-N-(1-phenylethyl)-4- quinazolinamine" }, { 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-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylet hyl)quinazolin-4-amine" }, { 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-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)qui nazolin-4-amine" }, { 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-(2-methoxyphenyl)piperazin-1-yl]-N-(1-phenylethyl)qui nazolin-4-amine" }, { 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-(2-methoxyphenyl)piperazino]quinazolin-4-yl]-(1-phen ylethyl)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/C27H29N5O/c1-20(21-10-4-3-5-11-21)28-26-22-12-6-7 -13-23(22)29-27(30-26)32-18-16-31(17-19-32)24-14-8-9-15-25(24)33-2/h3-15,20H,1 6-19H2,1-2H3,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OBEAAENBYFQJAH-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 { 58, 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 "439.23721057" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C27H29N5O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "439.6" }, { 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)N4CCN(CC4)C5=CC=CC=C5 OC" }, { 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)N4CCN(CC4)C5=CC=CC=C5 OC" }, { 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 { 535, 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 "439.23721057" } }, count { heavy-atom 33, 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 } } }