PC-Compounds ::= { { id { id cid 56840771 }, 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, 47, 48, 49, 50, 51 }, element { br, cl, 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, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 20, 51, 22, 28, 27, 29, 7, 8, 34, 13, 14, 10, 11, 9, 30, 31, 12, 32, 33, 13, 15, 14, 16, 17, 20, 18, 19, 21, 35, 23, 36, 22, 37, 24, 38, 25, 39, 26, 24, 40, 27, 25, 41, 42, 43, 27, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, single, single, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 57998, 10, -4 }, { 39674, 10, -4 }, { 57998, 10, -4 }, { 75319, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 49617, 10, -4 }, { 49338, 10, -4 }, { 14418, 10, -4 }, { 49617, 10, -4 }, { 57998, 10, -4 }, { 5357, 10, -4 }, { 57998, 10, -4 }, { 58678, 10, -4 }, { 5357, 10, -4 }, { 58678, 10, -4 }, { 66659, 10, -4 }, { 66659, 10, -4 }, { 49338, 10, -4 }, { 83979, 10, -4 }, { 42798, 10, -4 }, { 46784, 10, -4 }, { 38557, 10, -4 }, { 34572, 10, -4 }, { 26648, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 43969, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 0, 10, 0 }, { 64035, 10, -4 }, { 0, 10, 0 }, { 64035, 10, -4 }, { 72028, 10, -4 }, { 52438, 10, -4 }, { 43969, 10, -4 }, { 46238, 10, -4 }, { 80879, 10, -4 }, { 89349, 10, -4 }, { 87079, 10, -4 }, { 49674, 10, -4 } }, y { { 41546, 10, -4 }, { 112184, 10, -4 }, { 81546, 10, -4 }, { 71546, 10, -4 }, { 36546, 10, -4 }, { 6546, 10, -4 }, { 26546, 10, -4 }, { 41546, 10, -4 }, { 51546, 10, -4 }, { 21546, 10, -4 }, { 21546, 10, -4 }, { 56546, 10, -4 }, { 11546, 10, -4 }, { 11546, 10, -4 }, { 26893, 10, -4 }, { 26893, 10, -4 }, { 66546, 10, -4 }, { 62, 10, -2 }, { 62, 10, -2 }, { 51546, 10, -4 }, { 21754, 10, -4 }, { 71546, 10, -4 }, { 21754, 10, -4 }, { 11338, 10, -4 }, { 11338, 10, -4 }, { 56546, 10, -4 }, { 66546, 10, -4 }, { 86546, 10, -4 }, { 66546, 10, -4 }, { 3572, 10, -3 }, { 42623, 10, -4 }, { 57372, 10, -4 }, { 5047, 10, -3 }, { 39646, 10, -4 }, { 33092, 10, -4 }, { 33092, 10, -4 }, { 69646, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 24875, 10, -4 }, { 24875, 10, -4 }, { 8217, 10, -4 }, { 8217, 10, -4 }, { 53446, 10, -4 }, { 91916, 10, -4 }, { 89646, 10, -4 }, { 81177, 10, -4 }, { 61177, 10, -4 }, { 63446, 10, -4 }, { 71916, 10, -4 }, { 112184, 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 { 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 26 }, aid2 { 13, 14, 10, 11, 13, 15, 14, 16, 17, 20, 18, 19, 21, 23, 22, 24, 25, 26, 24, 27, 25, 27 } } } } } }, 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 { 471, 10, 0 } }, { 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 4 }, { 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 2 }, { 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 6 }, { 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 '00000371E07B30000410000000000000000000000000000000003C60 C1000000000000B1FC00001E0050000001AC0CC19E0632C6F2C81400A003246244008288202122 240898A03EECB80D26E2C4F1DB84342A64D011CAEA1790D0F20E201001008002C0004020020100 058000000000000000'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 "N-[2-(2-bromo-4,5-dimethoxy-phenyl)ethyl]acridin-9-amine;h ydrochloride" }, { 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 "N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-9-acridinamine;hy drochloride" }, { 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 "N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]acridin-9-a mine;hydrochloride" }, { 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 "N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]acridin-9-amine;hy drochloride" }, { 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 "N-[2-(2-bromanyl-4,5-dimethoxy-phenyl)ethyl]acridin-9-amin e;hydrochloride" }, { 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 "acridin-9-yl-[2-(2-bromo-4,5-dimethoxy-phenyl)ethyl]amine; hydrochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H21BrN2O2.ClH/c1-27-21-13-15(18(24)14-22(21)28 -2)11-12-25-23-16-7-3-5-9-19(16)26-20-10-6-4-8-17(20)23;/h3-10,13-14H,11-12H2, 1-2H3,(H,25,26);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PDCSYCQPPVRUBK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.05532" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22BrClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "473.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C(=C1)CCNC2=C3C=CC=CC3=NC4=CC=CC=C42)Br)OC.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C(=C1)CCNC2=C3C=CC=CC3=NC4=CC=CC=C42)Br)OC.Cl" }, { 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 { 434, 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 "472.05532" } }, count { heavy-atom 29, 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 2, tautomers -1 } } }