PC-Compounds ::= { { id { id cid 7316334 }, 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 }, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 4, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24 }, aid2 { 23, 43, 25, 44, 5, 10, 28, 8, 9, 31, 6, 7, 8, 12, 9, 13, 15, 16, 11, 26, 27, 14, 29, 30, 17, 32, 18, 33, 21, 22, 19, 34, 20, 35, 19, 36, 20, 37, 38, 39, 23, 40, 24, 41, 25, 25, 42 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 41291, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 4666, 10, -3 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 67272, 10, -4 }, { 95331, 10, -4 } }, y { { 3905, 10, -3 }, { 2905, 10, -3 }, { -595, 10, -3 }, { -3595, 10, -3 }, { -1595, 10, -3 }, { -2095, 10, -3 }, { -2095, 10, -3 }, { -3095, 10, -3 }, { -3095, 10, -3 }, { -95, 10, -3 }, { 905, 10, -3 }, { -15603, 10, -4 }, { -15603, 10, -4 }, { 1405, 10, -3 }, { -36297, 10, -4 }, { -36297, 10, -4 }, { -20742, 10, -4 }, { -20742, 10, -4 }, { -31158, 10, -4 }, { -31158, 10, -4 }, { 2405, 10, -3 }, { 905, 10, -3 }, { 2905, 10, -3 }, { 1405, 10, -3 }, { 2405, 10, -3 }, { -6776, 10, -4 }, { 127, 10, -4 }, { -285, 10, -3 }, { 14876, 10, -4 }, { 7973, 10, -4 }, { -4215, 10, -3 }, { -9404, 10, -4 }, { -9404, 10, -4 }, { -42496, 10, -4 }, { -42496, 10, -4 }, { -17621, 10, -4 }, { -17621, 10, -4 }, { -34279, 10, -4 }, { -34279, 10, -4 }, { 2715, 10, -3 }, { 285, 10, -3 }, { 1095, 10, -3 }, { 4215, 10, -3 }, { 2595, 10, -3 } }, 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, 6, 6, 7, 7, 8, 9, 12, 13, 14, 14, 15, 16, 17, 18, 21, 22, 23, 24 }, aid2 { 8, 9, 6, 7, 8, 12, 9, 13, 15, 16, 17, 18, 21, 22, 19, 20, 19, 20, 23, 24, 25, 25 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 41, 10, 1 } }, { 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 3 }, { 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 4 }, { 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 C1000000000000B1FC00001E00100800000C0CC19E0430C6F2C99200A003246244008280202122 200899A03EEC980926E2C2D1D384740964D011C9D80790D0F20E20000100000240004000020000 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-10-ium-9-ylamino)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-acridin-10-iumylamino)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-10-ium-9-ylamino)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-10-ium-9-ylamino)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-10-ium-9-ylamino)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-10-ium-9-ylamino)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/C21H18N2O2/c24-19-10-9-14(13-20(19)25)11-12-22-21 -15-5-1-3-7-17(15)23-18-8-4-2-6-16(18)21/h1-10,13,24-25H,11-12H2,(H,22,23)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "STUOPEPXUXASBM-UHFFFAOYSA-O" }, { 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 "331.144652853" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H19N2O2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "331.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NCCC4=CC(=C(C=C4)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=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)NCCC4=CC(=C(C=C4)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 { 666, 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 "331.144652853" } }, count { heavy-atom 25, 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 } } }