PC-Compounds ::= { { id { id cid 56846687 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25 }, aid2 { 24, 45, 26, 46, 5, 6, 12, 10, 11, 7, 8, 9, 27, 28, 10, 14, 11, 15, 13, 29, 30, 16, 17, 31, 32, 33, 18, 19, 20, 34, 21, 35, 22, 36, 23, 37, 24, 38, 25, 39, 22, 40, 23, 41, 42, 43, 26, 26, 44 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 89962, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 63981, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 411, 10, -2 }, { 32631, 10, -4 }, { 349, 10, -2 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 72641, 10, -4 }, { 58612, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 95331, 10, -4 }, { 89962, 10, -4 } }, y { { 9573, 10, -4 }, { 29573, 10, -4 }, { -5427, 10, -4 }, { -35427, 10, -4 }, { -15427, 10, -4 }, { -427, 10, -4 }, { -20427, 10, -4 }, { -20427, 10, -4 }, { 9573, 10, -4 }, { -30427, 10, -4 }, { -30427, 10, -4 }, { -427, 10, -4 }, { 14573, 10, -4 }, { -1508, 10, -3 }, { -1508, 10, -3 }, { -35773, 10, -4 }, { -35773, 10, -4 }, { 9573, 10, -4 }, { 24573, 10, -4 }, { -20218, 10, -4 }, { -20218, 10, -4 }, { -30635, 10, -4 }, { -30635, 10, -4 }, { 14573, 10, -4 }, { 29573, 10, -4 }, { 24573, 10, -4 }, { -6253, 10, -4 }, { 65, 10, -3 }, { 15399, 10, -4 }, { 8497, 10, -4 }, { 4943, 10, -4 }, { 2673, 10, -4 }, { -5796, 10, -4 }, { -888, 10, -3 }, { -888, 10, -3 }, { -41973, 10, -4 }, { -41973, 10, -4 }, { 3373, 10, -4 }, { 27673, 10, -4 }, { -17098, 10, -4 }, { -17098, 10, -4 }, { -33756, 10, -4 }, { -33756, 10, -4 }, { 35773, 10, -4 }, { 12673, 10, -4 }, { 35773, 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 }, aid1 { 4, 4, 5, 5, 7, 7, 8, 8, 10, 11, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 24, 25 }, aid2 { 10, 11, 7, 8, 10, 14, 11, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 22, 23, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.02.08" }, 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 { 437, 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 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 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 '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000B1FC00001E00000800000C0CC19E0432C6F3081200A003246244008280202122 200898203EEC980926E2C2D1D384740964C011C9D80790D0F20E20000100000240004000020000 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-[2-[acridin-9-yl(methyl)amino]ethyl]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-[2-[9-acridinyl(methyl)amino]ethyl]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-[2-[acridin-9-yl(methyl)amino]ethyl]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-[2-[acridin-9-yl(methyl)amino]ethyl]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-[2-[acridin-9-yl(methyl)amino]ethyl]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-[2-[acridin-9-yl(methyl)amino]ethyl]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/C22H20N2O2/c1-24(13-12-15-10-11-20(25)21(26)14-15 )22-16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)22/h2-11,14,25-26H,12-13H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LJGSKSWGPYWVJK-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 { 49, 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 "344.152477885" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H20N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "344.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(CCC1=CC(=C(C=C1)O)O)C2=C3C=CC=CC3=NC4=CC=CC=C42" }, { 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 { 566, 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 "344.152477885" } }, count { heavy-atom 26, 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 } } }