PC-Compounds ::= { { id { id cid 56846692 }, 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, 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 }, aid2 { 24, 49, 26, 50, 11, 14, 35, 10, 13, 6, 10, 11, 7, 27, 28, 8, 29, 30, 9, 31, 32, 10, 33, 34, 12, 13, 16, 18, 15, 36, 37, 17, 38, 39, 19, 40, 20, 41, 42, 21, 43, 21, 44, 22, 23, 45, 24, 46, 25, 47, 26, 26, 48 }, 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 } }, 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 { { 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 }, { 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 }, { 4666, 10, -3 }, { 6935, 10, -3 } }, y { { 33623, 10, -4 }, { 43623, 10, -4 }, { -16377, 10, -4 }, { -46377, 10, -4 }, { -31377, 10, -4 }, { -2603, 10, -3 }, { -31168, 10, -4 }, { -41585, 10, -4 }, { -46723, 10, -4 }, { -41377, 10, -4 }, { -26377, 10, -4 }, { -31377, 10, -4 }, { -41377, 10, -4 }, { -11377, 10, -4 }, { -1377, 10, -4 }, { -2603, 10, -3 }, { 3623, 10, -4 }, { -46723, 10, -4 }, { -31168, 10, -4 }, { 13623, 10, -4 }, { -41585, 10, -4 }, { 18623, 10, -4 }, { 18623, 10, -4 }, { 28623, 10, -4 }, { 28623, 10, -4 }, { 33623, 10, -4 }, { -2124, 10, -3 }, { -21332, 10, -4 }, { -3223, 10, -3 }, { -25332, 10, -4 }, { -47422, 10, -4 }, { -40524, 10, -4 }, { -51421, 10, -4 }, { -51514, 10, -4 }, { -13277, 10, -4 }, { -17203, 10, -4 }, { -103, 10, -2 }, { 4449, 10, -4 }, { -2453, 10, -4 }, { -1983, 10, -3 }, { -2203, 10, -4 }, { 47, 10, -2 }, { -52923, 10, -4 }, { -28048, 10, -4 }, { -44706, 10, -4 }, { 15523, 10, -4 }, { 15523, 10, -4 }, { 31723, 10, -4 }, { 39823, 10, -4 }, { 46723, 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 { 446, 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 3 }, { 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 5 }, { 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 C1000000000000B1F400001E00100800000C0CC19E0430C6F2C81200A003246244008280202122 200898A03EEC980926E2C2D1D384740964D011C9D80790C0F00E20000100000240004000020000 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 "4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1 ,2-diol" }, { 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 "4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1 ,2-diol" }, { 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 "4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1 ,2-diol" }, { 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 "4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1 ,2-diol" }, { 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 "4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]benzene-1 ,2-diol" }, { 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 "4-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]pyrocatec hol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H24N2O2/c25-20-12-11-15(14-21(20)26)6-5-13-23- 22-16-7-1-3-9-18(16)24-19-10-4-2-8-17(19)22/h1,3,7,9,11-12,14,25-26H,2,4-6,8,1 0,13H2,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JFSBSVONJAODLQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCC4=CC(=C(C=C4)O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=NC3=CC=CC=C3C(=C2C1)NCCCC4=CC(=C(C=C4)O)O" }, { 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 { 654, 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 "348.183778013" } }, count { heavy-atom 26, 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 } } }