PC-Compounds ::= { { id { id cid 208923 }, 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 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 26, 26, 27, 28, 28, 29, 29, 29, 30, 30, 30, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 20, 16, 29, 25, 31, 24, 33, 31, 8, 9, 12, 10, 11, 14, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 13, 42, 43, 15, 44, 45, 16, 17, 46, 47, 18, 19, 48, 21, 49, 21, 50, 23, 24, 51, 23, 25, 26, 52, 27, 27, 28, 30, 53, 31, 32, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, 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, single, single, single, single, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, single, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 80622, 10, -4 }, { 45981, 10, -4 }, { 115542, 10, -4 }, { 80622, 10, -4 }, { 133244, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 89282, 10, -4 }, { 2, 10, 0 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 115542, 10, -4 }, { 97942, 10, -4 }, { 124603, 10, -4 }, { 45981, 10, -4 }, { 115426, 10, -4 }, { 124603, 10, -4 }, { 133244, 10, -4 }, { 80622, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 121626, 10, -4 }, { 115355, 10, -4 }, { 109227, 10, -4 }, { 136364, 10, -4 }, { 138601, 10, -4 }, { 130123, 10, -4 }, { 74422, 10, -4 }, { 80622, 10, -4 }, { 86822, 10, -4 } }, y { { -2, 10, 0 }, { 4, 10, 0 }, { -40347, 10, -4 }, { -4, 10, 0 }, { -40242, 10, -4 }, { 1, 10, 0 }, { 2, 10, 0 }, { 2, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -5, 10, -1 }, { 25, 10, -1 }, { -1, 10, 0 }, { 35, 10, -1 }, { 2, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -25, 10, -1 }, { 35, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -35, 10, -1 }, { -19653, 10, -4 }, { -4, 10, 0 }, { -24792, 10, -4 }, { 5, 10, 0 }, { -9654, 10, -4 }, { -35208, 10, -4 }, { -19758, 10, -4 }, { -5, 10, 0 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { -3923, 10, -4 }, { -10826, 10, -4 }, { -11077, 10, -4 }, { -4174, 10, -4 }, { 138, 10, -2 }, { 462, 10, -2 }, { 219, 10, -2 }, { 381, 10, -2 }, { -138, 10, -2 }, { -462, 10, -2 }, { 5, 10, 0 }, { 562, 10, -2 }, { 5, 10, 0 }, { -9582, 10, -4 }, { -3454, 10, -4 }, { -9726, 10, -4 }, { -25116, 10, -4 }, { -16638, 10, -4 }, { -14401, 10, -4 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 14, 16, 17, 18, 19, 20, 20, 22, 22, 22, 24, 25, 26, 28 }, aid2 { 25, 31, 16, 17, 18, 19, 21, 21, 23, 24, 23, 25, 26, 27, 27, 28, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 69, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 7 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 8 }, { 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 "2021.10.14" }, value binary '00000371F07B38000000000000000000000000000000000000003C60 81000000000000814000001E00000000000C0CE1980632CE83000400880224D248008208002122 000888010FECC80F6722C4B19B973A2AE7C015DAE907D0E0BC0E21000108000850004200021000 10A000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy] -3,4-dimethyl-chromen-2-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-methoxy-6-[3-[4-(2-methoxyphenyl)-1-piperazinyl]propoxy] -3,4-dimethyl-1-benzopyran-2-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy] -3,4-dimethylchromen-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy] -3,4-dimethylchromen-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy] -3,4-dimethyl-chromen-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "7-methoxy-6-[3-[4-(2-methoxyphenyl)piperazino]propoxy]-3,4 -dimethyl-coumarin" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H32N2O5/c1-18-19(2)26(29)33-23-17-24(31-4)25(1 6-20(18)23)32-15-7-10-27-11-13-28(14-12-27)21-8-5-6-9-22(21)30-3/h5-6,8-9,16-1 7H,7,10-15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FQELZLMTAPJJOL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.23112213" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H32N2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=O)OC2=CC(=C(C=C12)OCCCN3CCN(CC3)C4=CC=CC=C4OC)OC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 605, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "452.23112213" } }, count { heavy-atom 33, 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 } } }