PC-Compounds ::= { { id { id cid 28445139 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 19, 19, 20 }, aid2 { 16, 33, 18, 34, 5, 6, 23, 9, 20, 7, 10, 8, 21, 22, 9, 12, 11, 13, 14, 15, 24, 16, 25, 19, 26, 17, 27, 15, 28, 29, 18, 18, 30, 20, 31, 32 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 5492, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 5492, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 4269, 10, -3 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 54848, 10, -4 }, { 14631, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 14631, 10, -4 }, { 69338, 10, -4 }, { 69338, 10, -4 }, { 45981, 10, -4 }, { 23291, 10, -4 } }, y { { 26123, 10, -4 }, { 36123, 10, -4 }, { -8877, 10, -4 }, { -39223, 10, -4 }, { -18877, 10, -4 }, { -3877, 10, -4 }, { -23877, 10, -4 }, { 6123, 10, -4 }, { -33877, 10, -4 }, { -23877, 10, -4 }, { 11123, 10, -4 }, { -1853, 10, -3 }, { 11123, 10, -4 }, { -38877, 10, -4 }, { -33877, 10, -4 }, { 21123, 10, -4 }, { 21123, 10, -4 }, { 26123, 10, -4 }, { -23668, 10, -4 }, { -34085, 10, -4 }, { -28, 10, -2 }, { -9703, 10, -4 }, { -5777, 10, -4 }, { -20777, 10, -4 }, { 8023, 10, -4 }, { -1233, 10, -3 }, { 8023, 10, -4 }, { -45077, 10, -4 }, { -36977, 10, -4 }, { 24223, 10, -4 }, { -20548, 10, -4 }, { -37206, 10, -4 }, { 32323, 10, -4 }, { 39223, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 7, 7, 8, 8, 9, 10, 11, 12, 13, 14, 16, 17, 19 }, aid2 { 9, 20, 7, 10, 9, 12, 11, 13, 14, 15, 16, 19, 17, 15, 18, 18, 20 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 313, 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 4 }, { 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 3 }, { 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 '00000371C07B30000000000000000000000000000000000000003C60 80000000000000B1F400001E00100800000C0CC19E043CC6F2C81200A003346744008280203122 2008D8A03EEC980926E2C2D1D384740964D011C9D807B0D0920E20000100040240004000020008 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(5-quinolylamino)methyl]benzene-1,2-diol" }, { 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 "4-[(5-quinolinylamino)methyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(quinolin-5-ylamino)methyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(quinolin-5-ylamino)methyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(quinolin-5-ylamino)methyl]benzene-1,2-diol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(5-quinolylamino)methyl]pyrocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H14N2O2/c19-15-7-6-11(9-16(15)20)10-18-14-5-1- 4-13-12(14)3-2-8-17-13/h1-9,18-20H,10H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LUVWVBDBXGZVIJ-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.105527694" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H14N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "266.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C=CC=N2)C(=C1)NCC3=CC(=C(C=C3)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC2=C(C=CC=N2)C(=C1)NCC3=CC(=C(C=C3)O)O" }, { 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 { 654, 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 "266.105527694" } }, count { heavy-atom 20, 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 } } }