PC-Compounds ::= { { id { id cid 57415624 }, 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 }, element { br, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 10, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 26, 26, 26 }, aid2 { 25, 9, 12, 32, 8, 21, 9, 21, 20, 22, 8, 9, 11, 10, 13, 14, 10, 27, 14, 30, 15, 28, 29, 16, 17, 31, 18, 19, 20, 33, 22, 34, 23, 35, 24, 36, 26, 37, 38, 25, 39, 25, 40, 41, 42, 43 }, order { single, single, single, single, single, double, double, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, 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, 42, 43 }, conformers { { x { { 88925, 10, -4 }, { 80785, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 89387, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89271, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 80554, 10, -4 }, { 97873, 10, -4 }, { 2866, 10, -3 }, { 89962, 10, -4 }, { 3732, 10, -3 }, { 80438, 10, -4 }, { 97758, 10, -4 }, { 8904, 10, -3 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 9548, 10, -3 }, { 91575, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 7538, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 75221, 10, -4 }, { 103278, 10, -4 }, { 95319, 10, -4 }, { 3732, 10, -3 }, { 75034, 10, -4 }, { 103091, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -45222, 10, -4 }, { -124, 10, -4 }, { 30568, 10, -4 }, { 15013, 10, -4 }, { 40222, 10, -4 }, { 15221, 10, -4 }, { 25222, 10, -4 }, { 25222, 10, -4 }, { 9875, 10, -4 }, { 30222, 10, -4 }, { 10221, 10, -4 }, { -5224, 10, -4 }, { 30222, 10, -4 }, { 15221, 10, -4 }, { -15224, 10, -4 }, { 25222, 10, -4 }, { 40222, 10, -4 }, { -20123, 10, -4 }, { -20323, 10, -4 }, { 30222, 10, -4 }, { 2543, 10, -3 }, { 45222, 10, -4 }, { -30122, 10, -4 }, { -30323, 10, -4 }, { -35222, 10, -4 }, { 25222, 10, -4 }, { 36422, 10, -4 }, { -6371, 10, -4 }, { 577, 10, -4 }, { 4022, 10, -4 }, { 12122, 10, -4 }, { -3162, 10, -4 }, { 19022, 10, -4 }, { 43322, 10, -4 }, { -16961, 10, -4 }, { -17286, 10, -4 }, { 2855, 10, -3 }, { 51422, 10, -4 }, { -3316, 10, -3 }, { -33485, 10, -4 }, { 30591, 10, -4 }, { 22122, 10, -4 }, { 19852, 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 { 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 11, 13, 13, 15, 15, 16, 17, 18, 19, 23, 24 }, aid2 { 8, 21, 9, 21, 20, 22, 8, 9, 11, 10, 14, 10, 14, 16, 17, 18, 19, 20, 22, 23, 24, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 44, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B80000010000000000000000000000000000000003C78 81000000000000B1FC00001C0050000001AC08C11E043FF0F6C81000A003366764008280293102 A409D8A03864B88828E2C0D9D1842408688002C8CA371080C00EC2000040000200008400008000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-bromophenyl)methyl]-7-(2-methyl-4-pyridyl)quinazolin -4-amine" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-bromophenyl)methyl]-7-(2-methyl-4-pyridinyl)-4-quina zolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-bromophenyl)methyl]-7-(2-methylpyridin-4-yl)q uinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-bromophenyl)methyl]-7-(2-methylpyridin-4-yl)quinazol in-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[(4-bromophenyl)methyl]-7-(2-methylpyridin-4-yl)quinazol in-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "(4-bromobenzyl)-[7-(2-methyl-4-pyridyl)quinazolin-4-yl]ami ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H17BrN4/c1-14-10-17(8-9-23-14)16-4-7-19-20(11- 16)25-13-26-21(19)24-12-15-2-5-18(22)6-3-15/h2-11,13H,12H2,1H3,(H,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XDXLXLFZLHMEEI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.06366" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H17BrN4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=CC(=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CC=C(C=C4)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=NC=CC(=C1)C2=CC3=C(C=C2)C(=NC=N3)NCC4=CC=C(C=C4)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 507, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "404.06366" } }, count { heavy-atom 26, 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 } } }