PC-Compounds ::= { { id { id cid 69312811 }, 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 }, element { o, 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, 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, 5, 5, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 25, 28, 6, 8, 8, 12, 33, 6, 11, 6, 7, 10, 29, 13, 14, 9, 11, 15, 30, 31, 32, 17, 16, 34, 35, 20, 36, 21, 37, 18, 38, 22, 23, 19, 39, 19, 40, 41, 24, 42, 24, 43, 25, 44, 26, 45, 46, 27, 27, 47, 48, 49, 50, 51 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, 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, 51 }, conformers { { x { { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 72641, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 69541, 10, -4 }, { 7801, 10, -3 }, { 75741, 10, -4 }, { 41291, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 41291, 10, -4 }, { 6935, 10, -3 }, { 63981, 10, -4 }, { 6935, 10, -3 }, { 55321, 10, -4 }, { 318, 10, -2 }, { 38, 10, -1 }, { 442, 10, -2 } }, y { { -425, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 25, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { 375, 10, -2 }, { 375, 10, -2 }, { 2153, 10, -4 }, { -225, 10, -2 }, { 22847, 10, -4 }, { 7292, 10, -4 }, { 17708, 10, -4 }, { 475, 10, -2 }, { 475, 10, -2 }, { -275, 10, -2 }, { -275, 10, -2 }, { 525, 10, -2 }, { -375, 10, -2 }, { -375, 10, -2 }, { -425, 10, -2 }, { -525, 10, -2 }, { 163, 10, -2 }, { 12131, 10, -4 }, { 144, 10, -2 }, { 22869, 10, -4 }, { -106, 10, -2 }, { -13577, 10, -4 }, { -6674, 10, -4 }, { 344, 10, -2 }, { 344, 10, -2 }, { -4046, 10, -4 }, { 29046, 10, -4 }, { 4171, 10, -4 }, { 20829, 10, -4 }, { 506, 10, -2 }, { 506, 10, -2 }, { -244, 10, -2 }, { -244, 10, -2 }, { 587, 10, -2 }, { -406, 10, -2 }, { -487, 10, -2 }, { -525, 10, -2 }, { -587, 10, -2 }, { -525, 10, -2 } }, 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 { 2, 2, 4, 4, 5, 7, 7, 8, 9, 9, 11, 13, 14, 15, 16, 16, 17, 18, 20, 21, 22, 23, 25, 26 }, aid2 { 6, 8, 6, 11, 10, 13, 14, 9, 11, 15, 17, 20, 21, 18, 22, 23, 19, 19, 24, 24, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 467, 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 4 }, { 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 '00000371E07B20000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100000000D0CC19F0633F6F6C81400A003266264008288292122 A00998A03E6C988C2EA2C4F9DB8434286CC013C8E827B0C0D00E80000100000200000000020000 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-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)quinazolin-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 "N-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)-4-quinazolin amine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)quinaz olin-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 "N-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)quinazolin-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 "N-[(3-methoxyphenyl)methyl]-2-(1-phenylethyl)quinazolin-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 "m-anisyl-[2-(1-phenylethyl)quinazolin-4-yl]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/C24H23N3O/c1-17(19-10-4-3-5-11-19)23-26-22-14-7-6 -13-21(22)24(27-23)25-16-18-9-8-12-20(15-18)28-2/h3-15,17H,16H2,1-2H3,(H,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 "XJZFOJUTSKGWGU-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 "369.184112366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H23N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.5" }, { 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)C2=NC3=CC=CC=C3C(=N2)NCC4=CC(=CC=C4)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)C2=NC3=CC=CC=C3C(=N2)NCC4=CC(=CC=C4)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 { 47, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.184112366" } }, 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 } } }