PC-Compounds ::= { { id { id cid 7336386 }, 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 { 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, 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, 8, 8, 9, 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, 26, 26, 26, 27, 27, 27 }, aid2 { 23, 26, 25, 27, 5, 8, 30, 9, 10, 33, 6, 7, 9, 13, 10, 14, 11, 28, 29, 15, 16, 12, 31, 32, 21, 22, 17, 34, 18, 35, 19, 36, 20, 37, 19, 38, 20, 39, 40, 41, 23, 42, 24, 43, 25, 25, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, single, single, double, 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, single, single, double, single, double, 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 { { 72641, 10, -4 }, { 89962, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 29061, 10, -4 }, { 6426, 10, -3 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 2, 10, 0 }, { 73321, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 41291, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 29132, 10, -4 }, { 64188, 10, -4 }, { 14643, 10, -4 }, { 78678, 10, -4 }, { 14643, 10, -4 }, { 78678, 10, -4 }, { 58612, 10, -4 }, { 72641, 10, -4 }, { 86671, 10, -4 }, { 67081, 10, -4 }, { 58612, 10, -4 }, { 60881, 10, -4 }, { 95522, 10, -4 }, { 103991, 10, -4 }, { 101722, 10, -4 } }, y { { 381, 10, -2 }, { 281, 10, -2 }, { -69, 10, -2 }, { -369, 10, -2 }, { -169, 10, -2 }, { -219, 10, -2 }, { -219, 10, -2 }, { -19, 10, -2 }, { -319, 10, -2 }, { -319, 10, -2 }, { 81, 10, -2 }, { 131, 10, -2 }, { -16553, 10, -4 }, { -16553, 10, -4 }, { -37247, 10, -4 }, { -37247, 10, -4 }, { -21692, 10, -4 }, { -21692, 10, -4 }, { -32108, 10, -4 }, { -32108, 10, -4 }, { 231, 10, -2 }, { 81, 10, -2 }, { 281, 10, -2 }, { 131, 10, -2 }, { 231, 10, -2 }, { 431, 10, -2 }, { 231, 10, -2 }, { -7726, 10, -4 }, { -823, 10, -4 }, { -38, 10, -2 }, { 13926, 10, -4 }, { 7023, 10, -4 }, { -431, 10, -2 }, { -10354, 10, -4 }, { -10354, 10, -4 }, { -43446, 10, -4 }, { -43446, 10, -4 }, { -18571, 10, -4 }, { -18571, 10, -4 }, { -35229, 10, -4 }, { -35229, 10, -4 }, { 262, 10, -2 }, { 19, 10, -2 }, { 1, 10, 0 }, { 48469, 10, -4 }, { 462, 10, -2 }, { 37731, 10, -4 }, { 17731, 10, -4 }, { 2, 10, 0 }, { 28469, 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, 6, 6, 7, 7, 9, 10, 12, 12, 13, 14, 15, 16, 17, 18, 21, 22, 23, 24 }, aid2 { 9, 10, 6, 7, 9, 13, 10, 14, 15, 16, 21, 22, 17, 18, 19, 20, 19, 20, 23, 24, 25, 25 } } } } } }, 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 3 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 C1000000000000B1FC00001E00100000000C0CC19E0632C6F2C99400A003246244008288202122 200899A03EEC980D26E2C4F1DB84342A64D011CAE80790D0F20E20000100000240004000020000 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-10-ium-9-amine" }, { 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-acridin-10-iumamine" }, { 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-10-ium-9-am ine" }, { 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-10-ium-9-amine" }, { 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-10-ium-9-amine" }, { 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-10-ium-9-yl(homoveratryl)amine" }, { 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/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,24,2 5)/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NICIPFPGDVMZQH-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 56, 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 "359.175952981" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N2O2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "359.4" }, { 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=[NH+]C4=CC=CC=C42)OC" }, { 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=[NH+]C4=CC=CC=C42)OC" }, { 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 { 446, 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 "359.175952981" } }, count { heavy-atom 27, 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 } } }