PC-Compounds ::= { { id { id cid 2072948 }, 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 }, element { br, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 8, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 17, 18, 18, 19 }, aid2 { 13, 7, 8, 22, 7, 17, 9, 17, 16, 19, 7, 9, 11, 10, 20, 21, 12, 15, 16, 13, 23, 14, 24, 14, 25, 18, 26, 27, 28, 19, 29, 30 }, order { single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 55301, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 70067, 10, -4 }, { 66082, 10, -4 }, { 49932, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 49932, 10, -4 }, { 77991, 10, -4 }, { 69331, 10, -4 }, { 49932, 10, -4 }, { 63961, 10, -4 } }, y { { 12085, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { 32327, 10, -4 }, { -27673, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { -2673, 10, -4 }, { 27327, 10, -4 }, { -12673, 10, -4 }, { 1198, 10, -3 }, { 32673, 10, -4 }, { 17118, 10, -4 }, { 27535, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { 27327, 10, -4 }, { -27673, 10, -4 }, { -32673, 10, -4 }, { -375, 10, -3 }, { 3153, 10, -4 }, { -773, 10, -4 }, { 578, 10, -3 }, { 38873, 10, -4 }, { 30656, 10, -4 }, { -14573, 10, -4 }, { -14573, 10, -4 }, { 30427, 10, -4 }, { -30773, 10, -4 }, { -38873, 10, -4 } }, style { annotation { 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, 9, 10, 10, 11, 12, 13, 15, 18 }, aid2 { 7, 17, 9, 17, 16, 19, 7, 9, 11, 12, 15, 16, 13, 14, 14, 18, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 289, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 3 }, { 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 "2021.05.07" }, value binary '00000371C07380000010000000000000000000000000000000003C58 80000000000000B1FC00001C0050000001AC08C11E043DF0F6C81000A003366764008280293102 A409D8A03864B88828E2C0D9D1842408688002C8CA371080000E00002010000200000000402000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromo-N-(3-pyridylmethyl)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 "2021.05.07" }, value sval "6-bromo-N-(3-pyridinylmethyl)-4-quinazolinamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromo-N-(pyridin-3-ylmethyl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromo-N-(pyridin-3-ylmethyl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "6-bromanyl-N-(pyridin-3-ylmethyl)quinazolin-4-amine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6-bromoquinazolin-4-yl)-(3-pyridylmethyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H11BrN4/c15-11-3-4-13-12(6-11)14(19-9-18-13)17 -8-10-2-1-5-16-7-10/h1-7,9H,8H2,(H,17,18,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LOJJSHJKBLDRED-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "314.01671" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H11BrN4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "315.17" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CN=C1)CNC2=NC=NC3=C2C=C(C=C3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC(=CN=C1)CNC2=NC=NC3=C2C=C(C=C3)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 507, 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 "314.01671" } }, count { heavy-atom 19, 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 } } }