PC-Compounds ::= { { id { id cid 60106677 }, 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 }, element { o, n, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 7, 5, 23, 24, 25, 7, 8, 26, 9, 21, 6, 7, 22, 11, 12, 9, 13, 10, 14, 18, 16, 27, 17, 28, 15, 29, 15, 30, 31, 19, 32, 19, 33, 20, 34, 35, 21, 36, 37 }, order { double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 22, parity any, type tetrahedral } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 72241, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 72241, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 40611, 10, -4 }, { 54641, 10, -4 }, { 40611, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 72169, 10, -4 }, { 14631, 10, -4 }, { 86659, 10, -4 }, { 86659, 10, -4 } }, y { { 2327, 10, -4 }, { -17673, 10, -4 }, { 2327, 10, -4 }, { 1198, 10, -3 }, { -12673, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { -12673, 10, -4 }, { -27673, 10, -4 }, { 17327, 10, -4 }, { 32327, 10, -4 }, { 27327, 10, -4 }, { -17673, 10, -4 }, { -32673, 10, -4 }, { 32673, 10, -4 }, { -27673, 10, -4 }, { 27535, 10, -4 }, { 17118, 10, -4 }, { -18873, 10, -4 }, { -20773, 10, -4 }, { -23043, 10, -4 }, { -12304, 10, -4 }, { -773, 10, -4 }, { -6473, 10, -4 }, { -30773, 10, -4 }, { 14227, 10, -4 }, { 38527, 10, -4 }, { 30427, 10, -4 }, { -14573, 10, -4 }, { -38873, 10, -4 }, { 38873, 10, -4 }, { -30773, 10, -4 }, { 30656, 10, -4 }, { 13998, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 6, 6, 8, 8, 9, 10, 10, 11, 12, 13, 14, 16, 17, 18, 20 }, aid2 { 9, 21, 2, 11, 12, 9, 13, 10, 14, 18, 16, 17, 15, 15, 19, 19, 20, 21 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 354, 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 2 }, { 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 '00000371E07B20000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C28C19E043CC0F2C81000A803357754008280203112 2008D8A1B874980860F2C09591942008609400C8C8071888808E00000040000200200000008000 040040000000000000'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-oxo-1-phenyl-2-(8-quinolylamino)ethyl]ammonium" }, { 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-oxo-1-phenyl-2-(8-quinolinylamino)ethyl]ammonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-oxo-1-phenyl-2-(quinolin-8-ylamino)ethyl]azanium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-oxo-1-phenyl-2-(quinolin-8-ylamino)ethyl]azanium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-oxidanylidene-1-phenyl-2-(quinolin-8-ylamino)ethyl]azan ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[2-keto-1-phenyl-2-(8-quinolylamino)ethyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H15N3O/c18-15(12-6-2-1-3-7-12)17(21)20-14-10-4 -8-13-9-5-11-19-16(13)14/h1-11,15H,18H2,(H,20,21)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "FRRFGWGIFMFPMV-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 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 "278.129337142" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H16N3O+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "278.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C(C(=O)NC2=CC=CC3=C2N=CC=C3)[NH3+]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C(C=C1)C(C(=O)NC2=CC=CC3=C2N=CC=C3)[NH3+]" }, { 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 { 696, 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 "278.129337142" } }, count { heavy-atom 21, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }