PC-Compounds ::= { { id { id cid 69230047 }, 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 }, element { cl, 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, h, 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, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 29, 6, 9, 32, 9, 17, 12, 17, 6, 7, 11, 30, 31, 8, 13, 14, 16, 10, 12, 18, 15, 33, 21, 19, 34, 15, 35, 36, 20, 37, 22, 23, 38, 20, 39, 41, 24, 40, 25, 26, 24, 42, 43, 27, 44, 28, 45, 29, 46, 29, 47 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, single, double, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 46, 47 }, conformers { { x { { 89962, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 7292, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 7292, 10, -3 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 81981, 10, -4 }, { 81981, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 61426, 10, -4 }, { 57441, 10, -4 }, { 41291, 10, -4 }, { 41291, 10, -4 }, { 72849, 10, -4 }, { 55321, 10, -4 }, { 41291, 10, -4 }, { 72849, 10, -4 }, { 29132, 10, -4 }, { 87338, 10, -4 }, { 29132, 10, -4 }, { 87338, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 } }, y { { 40173, 10, -4 }, { -4827, 10, -4 }, { 10173, 10, -4 }, { 25173, 10, -4 }, { -19827, 10, -4 }, { -9827, 10, -4 }, { -24827, 10, -4 }, { -34827, 10, -4 }, { 5173, 10, -4 }, { 10173, 10, -4 }, { -24827, 10, -4 }, { 20173, 10, -4 }, { -1948, 10, -3 }, { -39827, 10, -4 }, { -34827, 10, -4 }, { -40173, 10, -4 }, { 20173, 10, -4 }, { 4827, 10, -4 }, { -24618, 10, -4 }, { -35035, 10, -4 }, { 2552, 10, -3 }, { 25173, 10, -4 }, { 9965, 10, -4 }, { 20382, 10, -4 }, { 35173, 10, -4 }, { 20173, 10, -4 }, { 40173, 10, -4 }, { 25173, 10, -4 }, { 35173, 10, -4 }, { -10903, 10, -4 }, { -4001, 10, -4 }, { -7927, 10, -4 }, { -21727, 10, -4 }, { -1328, 10, -3 }, { -46027, 10, -4 }, { -37927, 10, -4 }, { -46373, 10, -4 }, { -1373, 10, -4 }, { -21498, 10, -4 }, { 3172, 10, -3 }, { -38156, 10, -4 }, { 6844, 10, -4 }, { 23502, 10, -4 }, { 38273, 10, -4 }, { 13973, 10, -4 }, { 46373, 10, -4 }, { 22073, 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, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 5, 7, 7, 8, 8, 9, 10, 10, 11, 12, 13, 14, 16, 18, 19, 21, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 9, 17, 12, 17, 7, 11, 8, 13, 14, 16, 10, 12, 18, 15, 21, 19, 15, 20, 23, 20, 24, 25, 26, 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 { 52, 10, 1 } }, { 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 3 }, { 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 4 }, { 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 '00000371E07B00000400000000000000000000000000000000003C60 C1820000000000F1F400001C02100000000C0AC11F2431F0F6C81000A003266264008280292107 A00998A03866988828A2C1DBD1842408688002C8C8271080C00E84000200001200000800040000 240000000000000000'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-chlorophenyl)-N-(1-naphthylmethyl)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 "2-(4-chlorophenyl)-N-(1-naphthalenylmethyl)-4-quinazolinam ine" }, { 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-chlorophenyl)-N-(naphthalen-1-ylmethyl)quinazo lin-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-chlorophenyl)-N-(naphthalen-1-ylmethyl)quinazolin-4-a mine" }, { 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-chlorophenyl)-N-(naphthalen-1-ylmethyl)quinazolin-4-a mine" }, { 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-chlorophenyl)quinazolin-4-yl]-(1-naphthylmethyl)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/C25H18ClN3/c26-20-14-12-18(13-15-20)24-28-23-11-4 -3-10-22(23)25(29-24)27-16-19-8-5-7-17-6-1-2-9-21(17)19/h1-15H,16H2,(H,27,28,2 9)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "KUDLSNHBQRVSMC-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 { 69, 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 "395.1189253" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H18ClN3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "395.9" }, { 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=CC=C2CNC3=NC(=NC4=CC=CC=C43)C5=CC=C(C=C5)Cl" }, { 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=CC=C2CNC3=NC(=NC4=CC=CC=C43)C5=CC=C(C=C5)Cl" }, { 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 { 378, 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 "395.1189253" } }, 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 } } }