PC-Compounds ::= { { id { id cid 16746253 }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, element { o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 34, 34, 35, 35, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42 }, aid2 { 15, 26, 24, 25, 18, 37, 21, 38, 26, 12, 19, 20, 33, 39, 40, 36, 41, 42, 10, 11, 16, 43, 12, 44, 45, 15, 18, 46, 47, 14, 17, 22, 48, 15, 21, 27, 28, 26, 49, 50, 23, 24, 51, 52, 25, 53, 54, 23, 29, 30, 55, 56, 57, 58, 59, 31, 60, 32, 61, 34, 62, 35, 63, 33, 64, 33, 65, 36, 66, 36, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 16, below 43, parity any, type tetrahedral }, tetrahedral { center 13, above 14, top 17, bottom 22, below 48, parity any, type tetrahedral } }, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85 }, conformers { { x { { 80901, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 98602, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 80438, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80901, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 89962, 10, -4 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 80785, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 89962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72068, 10, -4 }, { 89387, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71952, 10, -4 }, { 89271, 10, -4 }, { 80554, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 8904, 10, -3 }, { 71721, 10, -4 }, { 68671, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 8624, 10, -3 }, { 9607, 10, -3 }, { 92052, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 49272, 10, -4 }, { 104048, 10, -4 }, { 100063, 10, -4 }, { 85297, 10, -4 }, { 93267, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 66735, 10, -4 }, { 94792, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 66547, 10, -4 }, { 94605, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 92202, 10, -4 }, { 94373, 10, -4 }, { 85878, 10, -4 }, { 74759, 10, -4 }, { 66316, 10, -4 }, { 68683, 10, -4 } }, y { { -10568, 10, -4 }, { -50222, 10, -4 }, { -10222, 10, -4 }, { 19778, 10, -4 }, { -10463, 10, -4 }, { -40222, 10, -4 }, { -40222, 10, -4 }, { 50122, 10, -4 }, { -20222, 10, -4 }, { -25222, 10, -4 }, { -10222, 10, -4 }, { -35222, 10, -4 }, { 10125, 10, -4 }, { 4778, 10, -4 }, { -5222, 10, -4 }, { -25222, 10, -4 }, { 4986, 10, -4 }, { -5222, 10, -4 }, { -35222, 10, -4 }, { -50222, 10, -4 }, { 9778, 10, -4 }, { 20124, 10, -4 }, { 4778, 10, -4 }, { -40222, 10, -4 }, { -55222, 10, -4 }, { -543, 10, -3 }, { -35222, 10, -4 }, { -20222, 10, -4 }, { 25024, 10, -4 }, { 25224, 10, -4 }, { -40222, 10, -4 }, { -25222, 10, -4 }, { -35222, 10, -4 }, { 35023, 10, -4 }, { 35223, 10, -4 }, { 40123, 10, -4 }, { -5222, 10, -4 }, { 24778, 10, -4 }, { -50222, 10, -4 }, { -35222, 10, -4 }, { 55222, 10, -4 }, { 55022, 10, -4 }, { -17122, 10, -4 }, { -26298, 10, -4 }, { -19396, 10, -4 }, { -34145, 10, -4 }, { -41048, 10, -4 }, { 13276, 10, -4 }, { 3925, 10, -4 }, { 10823, 10, -4 }, { -30472, 10, -4 }, { -30472, 10, -4 }, { -49145, 10, -4 }, { -56048, 10, -4 }, { 7878, 10, -4 }, { -41298, 10, -4 }, { -34396, 10, -4 }, { -59971, 10, -4 }, { -59971, 10, -4 }, { -38322, 10, -4 }, { -14022, 10, -4 }, { 21862, 10, -4 }, { 22186, 10, -4 }, { -46422, 10, -4 }, { -22122, 10, -4 }, { 38061, 10, -4 }, { 38385, 10, -4 }, { 147, 10, -4 }, { -2122, 10, -4 }, { -10591, 10, -4 }, { 30148, 10, -4 }, { 27878, 10, -4 }, { 19409, 10, -4 }, { -50222, 10, -4 }, { -56422, 10, -4 }, { -50222, 10, -4 }, { -29852, 10, -4 }, { -32122, 10, -4 }, { -40591, 10, -4 }, { 49889, 10, -4 }, { 58384, 10, -4 }, { 60555, 10, -4 }, { 60426, 10, -4 }, { 58059, 10, -4 }, { 49617, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 13, 14, 14, 16, 16, 18, 21, 22, 22, 27, 28, 29, 30, 31, 32, 34, 35 }, aid2 { 10, 15, 18, 22, 15, 21, 27, 28, 23, 23, 29, 30, 31, 32, 34, 35, 33, 33, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 835, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371F07F38000000000000000000000000000000000000003C68 C1020000000000915000001E00000000000D0CE1980632CE83000400880224D248008208002122 000888010E6C880E2732C4B19B873A28E5C015D8E80798FCFECEA8000208000800005000041000 100000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(dimethylamino)phenyl]-8-[1-[4-(dimethylamino)phenyl] -3-morpholino-propyl]-5,7-dimethoxy-chroman-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(dimethylamino)phenyl]-8-[1-[4-(dimethylamino)phenyl] -3-(4-morpholinyl)propyl]-5,7-dimethoxy-3,4-dihydro-2H-1-benzopyran-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(dimethylamino)phenyl]-8-[1-[4-(dimethylamino)phenyl] -3-morpholin-4-ylpropyl]-5,7-dimethoxy-3,4-dihydrochromen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(dimethylamino)phenyl]-8-[1-[4-(dimethylamino)phenyl] -3-morpholin-4-ylpropyl]-5,7-dimethoxy-3,4-dihydrochromen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(dimethylamino)phenyl]-8-[1-[4-(dimethylamino)phenyl] -3-morpholin-4-yl-propyl]-5,7-dimethoxy-3,4-dihydrochromen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[4-(dimethylamino)phenyl]-8-[1-[4-(dimethylamino)phenyl] -3-morpholino-propyl]-5,7-dimethoxy-chroman-2-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C34H43N3O5/c1-35(2)25-11-7-23(8-12-25)27(15-16-37 -17-19-41-20-18-37)32-29(39-5)22-30(40-6)33-28(21-31(38)42-34(32)33)24-9-13-26 (14-10-24)36(3)4/h7-14,22,27-28H,15-21H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "RHFCZKFQFOFAIG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, 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 "573.32027148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C34H43N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "573.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=CC=C(C=C1)C2CC(=O)OC3=C2C(=CC(=C3C(CCN4CCOCC4)C5=C C=C(C=C5)N(C)C)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=CC=C(C=C1)C2CC(=O)OC3=C2C(=CC(=C3C(CCN4CCOCC4)C5=C C=C(C=C5)N(C)C)OC)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 637, 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 "573.32027148" } }, count { heavy-atom 42, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }