PC-Compounds ::= { { id { id cid 56588696 }, 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 }, element { br, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 12, 18, 5, 8, 10, 9, 13, 6, 22, 23, 7, 24, 25, 9, 26, 27, 9, 11, 12, 28, 29, 14, 30, 31, 32, 14, 15, 33, 16, 17, 19, 34, 20, 35, 36, 37, 38, 21, 39, 21, 40 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, 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 }, conformers { { x { { 2, 10, 0 }, { 89271, 10, -4 }, { 80901, 10, -4 }, { 63301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 80901, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80785, 10, -4 }, { 63301, 10, -4 }, { 89387, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 97873, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92052, 10, -4 }, { 9607, 10, -3 }, { 9607, 10, -3 }, { 92052, 10, -4 }, { 84837, 10, -4 }, { 76855, 10, -4 }, { 74692, 10, -4 }, { 78598, 10, -4 }, { 63301, 10, -4 }, { 9548, 10, -3 }, { 91575, 10, -4 }, { 49272, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 }, { 94712, 10, -4 }, { 103207, 10, -4 }, { 101035, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { 32772, 10, -4 }, { -27673, 10, -4 }, { -2574, 10, -4 }, { 17772, 10, -4 }, { 2564, 10, -4 }, { 12981, 10, -4 }, { 18119, 10, -4 }, { 2772, 10, -4 }, { 12772, 10, -4 }, { -12574, 10, -4 }, { -2228, 10, -4 }, { -17673, 10, -4 }, { 12772, 10, -4 }, { 2772, 10, -4 }, { 17772, 10, -4 }, { 27772, 10, -4 }, { 12772, 10, -4 }, { -32772, 10, -4 }, { 32772, 10, -4 }, { 17772, 10, -4 }, { 27772, 10, -4 }, { -3273, 10, -4 }, { 3625, 10, -4 }, { 1192, 10, -3 }, { 18818, 10, -4 }, { 22909, 10, -4 }, { 22817, 10, -4 }, { -11426, 10, -4 }, { -18375, 10, -4 }, { -8428, 10, -4 }, { -1882, 10, -3 }, { -11872, 10, -4 }, { -328, 10, -4 }, { 30872, 10, -4 }, { 6572, 10, -4 }, { -38106, 10, -4 }, { -35934, 10, -4 }, { -27439, 10, -4 }, { 38972, 10, -4 }, { 14672, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 8, 8, 11, 13, 15, 15, 16, 17, 19, 20 }, aid2 { 9, 13, 9, 11, 14, 14, 16, 17, 19, 20, 21, 21 } } } } } }, 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 { 32, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 0 }, { 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 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 "2021.05.07" }, value binary '00000371E07B20000010000000000000000000000000000000003C58 80000000000000B1C000001E0040000001AC08E19E0632C093081400A003246244008280202112 240898203874B80A60E2C09191952008608000D8CA171080C00E02000000000000000400000000 000000000000000000'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-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-na phthyridine" }, { 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-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-na phthyridine" }, { 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-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H -1,5-naphthyridine" }, { 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-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-na phthyridine" }, { 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-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-na phthyridine" }, { 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-(4-bromophenyl)-1-(2-methoxyethyl)-3,4-dihydro-2H-1,5-na phthyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H19BrN2O/c1-21-12-11-20-10-2-3-16-17(20)9-8-15 (19-16)13-4-6-14(18)7-5-13/h4-9H,2-3,10-12H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KFNWNHLZYIFQOI-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 { 36, 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 "346.06808" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H19BrN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1CCCC2=C1C=CC(=N2)C3=CC=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 "COCCN1CCCC2=C1C=CC(=N2)C3=CC=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 { 254, 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 "346.06808" } }, count { heavy-atom 21, 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 } } }