PC-Compounds ::= { { id { id cid 56846681 }, 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, 52, 53, 54, 55, 56 }, 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, c, h, h, h, h, h, h, 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, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 24, 27, 26, 28, 11, 14, 37, 10, 13, 6, 10, 11, 7, 29, 30, 8, 31, 32, 9, 33, 34, 10, 35, 36, 12, 13, 16, 18, 15, 38, 39, 17, 40, 41, 19, 42, 20, 43, 44, 21, 45, 21, 46, 22, 23, 47, 24, 48, 25, 49, 26, 26, 50, 51, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 4666, 10, -3 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 73321, 10, -4 }, { 6426, 10, -3 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 68196, 10, -4 }, { 60214, 10, -4 }, { 79429, 10, -4 }, { 75411, 10, -4 }, { 75411, 10, -4 }, { 79429, 10, -4 }, { 60214, 10, -4 }, { 68196, 10, -4 }, { 41291, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 29132, 10, -4 }, { 66101, 10, -4 }, { 70087, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 7801, 10, -3 }, { 5286, 10, -3 }, { 4666, 10, -3 }, { 4046, 10, -3 }, { 75741, 10, -4 }, { 7801, 10, -3 }, { 69541, 10, -4 } }, y { { 32673, 10, -4 }, { 42673, 10, -4 }, { -17327, 10, -4 }, { -47327, 10, -4 }, { -32327, 10, -4 }, { -2698, 10, -3 }, { -32118, 10, -4 }, { -42535, 10, -4 }, { -47673, 10, -4 }, { -42327, 10, -4 }, { -27327, 10, -4 }, { -32327, 10, -4 }, { -42327, 10, -4 }, { -12327, 10, -4 }, { -2327, 10, -4 }, { -2698, 10, -3 }, { 2673, 10, -4 }, { -47673, 10, -4 }, { -32118, 10, -4 }, { 12673, 10, -4 }, { -42535, 10, -4 }, { 17673, 10, -4 }, { 17673, 10, -4 }, { 27673, 10, -4 }, { 27673, 10, -4 }, { 32673, 10, -4 }, { 42673, 10, -4 }, { 47673, 10, -4 }, { -2219, 10, -3 }, { -22282, 10, -4 }, { -3318, 10, -3 }, { -26282, 10, -4 }, { -48372, 10, -4 }, { -41474, 10, -4 }, { -52371, 10, -4 }, { -52463, 10, -4 }, { -14227, 10, -4 }, { -18153, 10, -4 }, { -1125, 10, -3 }, { 3499, 10, -4 }, { -3403, 10, -4 }, { -2078, 10, -3 }, { -3153, 10, -4 }, { 375, 10, -3 }, { -53873, 10, -4 }, { -28998, 10, -4 }, { -45656, 10, -4 }, { 14573, 10, -4 }, { 14573, 10, -4 }, { 30773, 10, -4 }, { 42673, 10, -4 }, { 48873, 10, -4 }, { 42673, 10, -4 }, { 42304, 10, -4 }, { 50773, 10, -4 }, { 53043, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 11, 12, 12, 13, 16, 18, 19, 20, 20, 22, 23, 24, 25 }, aid2 { 10, 13, 10, 11, 12, 13, 16, 18, 19, 21, 21, 22, 23, 24, 25, 26, 26 } } } } } }, 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 { 474, 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 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 7 }, { 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 C1000000000000B1F400001E00100000000C0CC19E0632C6F2C81400A003246244008288202122 200898A03EEC980D26E2C4F1DB84342A64D011CAE80790C0F00E20000100000240004000020000 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-[3-(3,4-dimethoxyphenyl)propyl]-1,2,3,4-tetrahydroacridi n-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-[3-(3,4-dimethoxyphenyl)propyl]-1,2,3,4-tetrahydroacridi n-9-amine" }, { 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-[3-(3,4-dimethoxyphenyl)propyl]-1,2,3,4-tetrahydr oacridin-9-amine" }, { 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-[3-(3,4-dimethoxyphenyl)propyl]-1,2,3,4-tetrahydroacridi n-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-[3-(3,4-dimethoxyphenyl)propyl]-1,2,3,4-tetrahydroacridi n-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 "3-(3,4-dimethoxyphenyl)propyl-(1,2,3,4-tetrahydroacridin-9 -yl)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/C24H28N2O2/c1-27-22-14-13-17(16-23(22)28-2)8-7-15 -25-24-18-9-3-5-11-20(18)26-21-12-6-4-10-19(21)24/h3,5,9,11,13-14,16H,4,6-8,10 ,12,15H2,1-2H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OIAGCQPSOSPCNB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 57, 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 "376.215078140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H28N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.5" }, { 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)CCCNC2=C3CCCCC3=NC4=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)CCCNC2=C3CCCCC3=NC4=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 { 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 "376.215078140" } }, 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 1, tautomers -1 } } }