PC-Compounds ::= { { id { id cid 69013573 }, 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 }, element { br, 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, 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, 8, 8, 9, 9, 10, 11, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 27, 12, 19, 35, 11, 21, 12, 21, 17, 18, 21, 44, 45, 9, 10, 13, 10, 11, 12, 15, 18, 30, 14, 14, 31, 32, 16, 33, 17, 20, 22, 34, 25, 26, 23, 36, 24, 37, 24, 38, 39, 27, 40, 28, 41, 29, 29, 42, 43 }, order { single, single, single, single, single, double, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, 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, 44, 45 }, conformers { { x { { 107943, 10, -4 }, { 90622, 10, -4 }, { 90622, 10, -4 }, { 99283, 10, -4 }, { 46719, 10, -4 }, { 107943, 10, -4 }, { 63962, 10, -4 }, { 81962, 10, -4 }, { 55321, 10, -4 }, { 73023, 10, -4 }, { 81962, 10, -4 }, { 90622, 10, -4 }, { 63962, 10, -4 }, { 73023, 10, -4 }, { 46642, 10, -4 }, { 38001, 10, -4 }, { 38039, 10, -4 }, { 5536, 10, -3 }, { 99283, 10, -4 }, { 29041, 10, -4 }, { 99283, 10, -4 }, { 29121, 10, -4 }, { 2, 10, 0 }, { 2004, 10, -3 }, { 99283, 10, -4 }, { 107943, 10, -4 }, { 107943, 10, -4 }, { 116603, 10, -4 }, { 116603, 10, -4 }, { 73094, 10, -4 }, { 58605, 10, -4 }, { 73094, 10, -4 }, { 46618, 10, -4 }, { 60741, 10, -4 }, { 85253, 10, -4 }, { 29089, 10, -4 }, { 29216, 10, -4 }, { 14631, 10, -4 }, { 14695, 10, -4 }, { 93913, 10, -4 }, { 107943, 10, -4 }, { 121973, 10, -4 }, { 121973, 10, -4 }, { 107943, 10, -4 }, { 113312, 10, -4 } }, y { { -331, 10, -2 }, { -31, 10, -2 }, { 269, 10, -2 }, { 119, 10, -2 }, { -8375, 10, -4 }, { 269, 10, -2 }, { 11692, 10, -4 }, { 119, 10, -2 }, { 6659, 10, -4 }, { 6553, 10, -4 }, { 219, 10, -2 }, { 69, 10, -2 }, { 22108, 10, -4 }, { 27247, 10, -4 }, { 11625, 10, -4 }, { 6592, 10, -4 }, { -3408, 10, -4 }, { -3341, 10, -4 }, { -81, 10, -2 }, { 11904, 10, -4 }, { 219, 10, -2 }, { -8789, 10, -4 }, { 6731, 10, -4 }, { -3686, 10, -4 }, { -181, 10, -2 }, { -31, 10, -2 }, { -231, 10, -2 }, { -81, 10, -2 }, { -181, 10, -2 }, { 354, 10, -4 }, { 25229, 10, -4 }, { 33446, 10, -4 }, { 17825, 10, -4 }, { -6421, 10, -4 }, { -62, 10, -2 }, { 18104, 10, -4 }, { -14988, 10, -4 }, { 9831, 10, -4 }, { -6827, 10, -4 }, { -212, 10, -2 }, { 31, 10, -2 }, { -5, 10, -1 }, { -212, 10, -2 }, { 331, 10, -2 }, { 238, 10, -2 } }, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 8, 9, 9, 11, 13, 15, 16, 16, 17, 19, 19, 20, 22, 23, 25, 26, 27, 28 }, aid2 { 11, 21, 12, 21, 17, 18, 10, 13, 10, 11, 12, 15, 18, 14, 14, 16, 17, 20, 22, 25, 26, 23, 24, 24, 27, 28, 29, 29 } } } } } }, 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 { 547, 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 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 3 }, { 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 '00000371E07B80000010000000000000000000000000000000003C78 C1020000000000B1FE00001C0050000001AC08C11E043DF0F6C81000A003366764008280293102 A409D8203864B88828E2C0D9D1842408689002C8CA371080C00E88000200010200001000040002 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 "N4-(3-bromophenyl)-6-(3-quinolyl)quinazoline-2,4-diamine" }, { 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 "N4-(3-bromophenyl)-6-(3-quinolinyl)quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-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 "4-N-(3-bromophenyl)-6-quinolin-3-ylquinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N4-(3-bromophenyl)-6-quinolin-3-yl-quinazoline-2,4-diamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-amino-6-(3-quinolyl)quinazolin-4-yl]-(3-bromophenyl)ami ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H16BrN5/c24-17-5-3-6-18(12-17)27-22-19-11-14(8 -9-21(19)28-23(25)29-22)16-10-15-4-1-2-7-20(15)26-13-16/h1-13H,(H3,25,27,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "VDPVJFDJFXYKDB-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 { 57, 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 "441.05891" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H16BrN5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=C(C=N2)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5 )Br)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C=C(C=N2)C3=CC4=C(C=C3)N=C(N=C4NC5=CC(=CC=C5 )Br)N" }, { 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 { 767, 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 "441.05891" } }, count { heavy-atom 29, 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 } } }