PC-Compounds ::= { { id { id cid 53351557 }, 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 }, element { 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 }, charge { { aid 1, value -1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 22, 27, 26, 28, 6, 7, 33, 11, 12, 9, 10, 8, 29, 30, 13, 31, 32, 11, 14, 12, 15, 17, 18, 16, 19, 20, 34, 21, 35, 22, 36, 23, 37, 24, 38, 25, 39, 23, 40, 24, 41, 26, 42, 43, 26, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 4214, 10, -3 }, { 75319, 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 }, { 23358, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 14418, 10, -4 }, { 49617, 10, -4 }, { 57998, 10, -4 }, { 14418, 10, -4 }, { 49617, 10, -4 }, { 49338, 10, -4 }, { 5357, 10, -4 }, { 58678, 10, -4 }, { 66659, 10, -4 }, { 5357, 10, -4 }, { 58678, 10, -4 }, { 57998, 10, -4 }, { 66659, 10, -4 }, { 83979, 10, -4 }, { 75319, 10, -4 }, { 42798, 10, -4 }, { 46784, 10, -4 }, { 38557, 10, -4 }, { 34572, 10, -4 }, { 26648, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 57998, 10, -4 }, { 1449, 10, -3 }, { 49546, 10, -4 }, { 43969, 10, -4 }, { 0, 10, 0 }, { 64035, 10, -4 }, { 0, 10, 0 }, { 64035, 10, -4 }, { 57998, 10, -4 }, { 87079, 10, -4 }, { 89349, 10, -4 }, { 80879, 10, -4 }, { 81519, 10, -4 }, { 75319, 10, -4 }, { 69119, 10, -4 } }, y { { 0, 10, 0 }, { 76893, 10, -4 }, { 96893, 10, -4 }, { 61893, 10, -4 }, { 31893, 10, -4 }, { 51893, 10, -4 }, { 66893, 10, -4 }, { 76893, 10, -4 }, { 46893, 10, -4 }, { 46893, 10, -4 }, { 36893, 10, -4 }, { 36893, 10, -4 }, { 81893, 10, -4 }, { 5224, 10, -3 }, { 5224, 10, -3 }, { 76893, 10, -4 }, { 31546, 10, -4 }, { 31546, 10, -4 }, { 91893, 10, -4 }, { 47101, 10, -4 }, { 47101, 10, -4 }, { 81893, 10, -4 }, { 36685, 10, -4 }, { 36685, 10, -4 }, { 96893, 10, -4 }, { 91893, 10, -4 }, { 81893, 10, -4 }, { 106893, 10, -4 }, { 61067, 10, -4 }, { 6797, 10, -3 }, { 82719, 10, -4 }, { 75816, 10, -4 }, { 64993, 10, -4 }, { 58439, 10, -4 }, { 58439, 10, -4 }, { 70693, 10, -4 }, { 25347, 10, -4 }, { 25347, 10, -4 }, { 94993, 10, -4 }, { 50222, 10, -4 }, { 50222, 10, -4 }, { 33564, 10, -4 }, { 33564, 10, -4 }, { 103093, 10, -4 }, { 76524, 10, -4 }, { 84993, 10, -4 }, { 87262, 10, -4 }, { 106893, 10, -4 }, { 113093, 10, -4 }, { 106893, 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 { 5, 5, 6, 6, 9, 9, 10, 10, 11, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 25 }, aid2 { 11, 12, 9, 10, 11, 14, 12, 15, 17, 18, 16, 19, 20, 21, 22, 23, 24, 25, 23, 24, 26, 26 } } } } } }, charge -1, 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 { 438, 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 5 }, { 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 1 }, { 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 '00000371E07B30000400000000000000000000000000000000003C60 C1000000000000B1FC00001E00100000000C0CC19E0632C6F2C81400A003246244008288202122 200898A03EEC980D26E2C4F1DB84342A64D011CAE80790D0F20E20000100000240004000020000 048000000000000000'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-(3,4-dimethoxyphenyl)ethyl]acridin-9-amine;chloride" }, { 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-(3,4-dimethoxyphenyl)ethyl]-9-acridinamine;chloride" }, { 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-(3,4-dimethoxyphenyl)ethyl]acridin-9-amine;chl oride" }, { 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-(3,4-dimethoxyphenyl)ethyl]acridin-9-amine;chloride" }, { 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-(3,4-dimethoxyphenyl)ethyl]acridin-9-amine;chloride" }, { 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(homoveratryl)amine;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H22N2O2.ClH/c1-26-21-12-11-16(15-22(21)27-2)13 -14-24-23-17-7-3-5-9-19(17)25-20-10-6-4-8-18(20)23;/h3-12,15H,13-14H2,1-2H3,(H ,24,25);1H/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FKAYXVNHYWCNSJ-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.1369806" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22ClN2O2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "393.9" }, { 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)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)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 "393.1369806" } }, count { heavy-atom 28, 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 } } }