PC-Compounds ::= { { id { id cid 58387941 }, 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, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 17, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 10, 11, 15, 5, 15, 34, 16, 29, 6, 30, 31, 12, 13, 14, 15, 19, 10, 20, 23, 14, 16, 24, 32, 33, 17, 18, 17, 35, 18, 36, 37, 22, 38, 39, 22, 40, 21, 41, 25, 27, 42, 26, 43, 28, 44, 26, 45, 46, 47, 48, 49, 29, 50, 51 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, 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, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 63301, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 150183, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 123923, 10, -4 }, { 45981, 10, -4 }, { 141244, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 115263, 10, -4 }, { 141244, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 123923, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 132583, 10, -4 }, { 45981, 10, -4 }, { 150183, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 159244, 10, -4 }, { 159244, 10, -4 }, { 101928, 10, -4 }, { 93957, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 106603, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 132583, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 118554, 10, -4 }, { 3732, 10, -3 }, { 132583, 10, -4 }, { 5135, 10, -3 }, { 150111, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 164601, 10, -4 }, { 164601, 10, -4 } }, y { { -75, 10, -2 }, { 225, 10, -2 }, { 75, 10, -2 }, { -7847, 10, -4 }, { 125, 10, -2 }, { 75, 10, -2 }, { 75, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { 75, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { -175, 10, -2 }, { 12847, 10, -4 }, { -175, 10, -2 }, { -225, 10, -2 }, { -25, 10, -2 }, { 7708, 10, -4 }, { -2708, 10, -4 }, { 1725, 10, -3 }, { 1725, 10, -3 }, { 2249, 10, -4 }, { 2249, 10, -4 }, { 13, 10, -2 }, { -56, 10, -2 }, { 187, 10, -2 }, { 187, 10, -2 }, { -137, 10, -2 }, { 106, 10, -2 }, { -56, 10, -2 }, { 37, 10, -2 }, { -137, 10, -2 }, { -206, 10, -2 }, { 19046, 10, -4 }, { -206, 10, -2 }, { -287, 10, -2 }, { 2869, 10, -4 }, { 6, 10, -2 }, { -7869, 10, -4 }, { 10829, 10, -4 }, { -5829, 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 { 4, 4, 6, 6, 7, 7, 8, 8, 9, 9, 9, 11, 11, 12, 13, 16, 19, 20, 21, 23, 24, 25, 28 }, aid2 { 16, 29, 12, 13, 14, 19, 20, 23, 14, 16, 24, 17, 18, 17, 18, 22, 22, 21, 25, 26, 28, 26, 29 } } } } } }, 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 { 517, 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 "2021.10.14" }, value ival 3 }, { 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 6 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100000000C0CE19E063EC6F2C81400A803357754008288203522 2008D8A13E6CD80C26F2C4B59B863928E4C611C8E98798D9E29E28000200000200005000040000 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-(m-tolylmethoxy)phenyl]methyl]quinoline-6-carboxamide" }, { 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-[(3-methylphenyl)methoxy]phenyl]methyl]-6-quinolinec arboxamide" }, { 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-[(3-methylphenyl)methoxy]phenyl]methyl]quinol ine-6-carboxamide" }, { 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-[(3-methylphenyl)methoxy]phenyl]methyl]quinoline-6-c arboxamide" }, { 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-[(3-methylphenyl)methoxy]phenyl]methyl]quinoline-6-c arboxamide" }, { 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 "N-[4-(3-methylbenzyl)oxybenzyl]quinoline-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H22N2O2/c1-18-4-2-5-20(14-18)17-29-23-10-7-19( 8-11-23)16-27-25(28)22-9-12-24-21(15-22)6-3-13-26-24/h2-15H,16-17H2,1H3,(H,27, 28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AJQZHQOHZONLOY-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 { 48, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "382.168127949" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H22N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "382.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)COC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=CC=C1)COC2=CC=C(C=C2)CNC(=O)C3=CC4=C(C=C3)N=CC=C4" }, { 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 { 512, 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 "382.168127949" } }, 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 } } }