PC-Compounds ::= { { id { id cid 16049783 }, 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 }, element { f, o, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 17, 13, 4, 6, 8, 5, 30, 31, 7, 32, 33, 10, 12, 11, 34, 35, 9, 36, 10, 13, 37, 16, 38, 39, 17, 18, 14, 15, 20, 19, 21, 40, 41, 42, 24, 25, 43, 22, 26, 23, 44, 28, 45, 23, 46, 47, 27, 48, 27, 49, 29, 50, 51, 29, 52, 53 }, order { single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, 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, 51, 52, 53 }, conformers { { x { { 4308, 10, -3 }, { 91118, 10, -4 }, { 5797, 10, -3 }, { 48025, 10, -4 }, { 43958, 10, -4 }, { 6297, 10, -3 }, { 34013, 10, -4 }, { 64662, 10, -4 }, { 73797, 10, -4 }, { 72752, 10, -4 }, { 29945, 10, -4 }, { 58903, 10, -4 }, { 82457, 10, -4 }, { 82457, 10, -4 }, { 91118, 10, -4 }, { 2, 10, 0 }, { 48958, 10, -4 }, { 64781, 10, -4 }, { 91118, 10, -4 }, { 73797, 10, -4 }, { 100057, 10, -4 }, { 82457, 10, -4 }, { 73797, 10, -4 }, { 4489, 10, -3 }, { 60714, 10, -4 }, { 100057, 10, -4 }, { 50768, 10, -4 }, { 109118, 10, -4 }, { 109118, 10, -4 }, { 42009, 10, -4 }, { 48458, 10, -4 }, { 49974, 10, -4 }, { 43525, 10, -4 }, { 27997, 10, -4 }, { 34445, 10, -4 }, { 63373, 10, -4 }, { 77359, 10, -4 }, { 35961, 10, -4 }, { 29513, 10, -4 }, { 20648, 10, -4 }, { 13834, 10, -4 }, { 19352, 10, -4 }, { 70947, 10, -4 }, { 68428, 10, -4 }, { 99985, 10, -4 }, { 82457, 10, -4 }, { 68428, 10, -4 }, { 38724, 10, -4 }, { 64358, 10, -4 }, { 99985, 10, -4 }, { 48246, 10, -4 }, { 114475, 10, -4 }, { 114475, 10, -4 } }, y { { -12073, 10, -4 }, { 2042, 10, -4 }, { -1322, 10, -4 }, { -277, 10, -4 }, { 8859, 10, -4 }, { -9982, 10, -4 }, { 9904, 10, -4 }, { 6109, 10, -4 }, { 2042, 10, -4 }, { -7903, 10, -4 }, { 19039, 10, -4 }, { -19118, 10, -4 }, { 7042, 10, -4 }, { 17042, 10, -4 }, { 22042, 10, -4 }, { 20085, 10, -4 }, { -20163, 10, -4 }, { -27208, 10, -4 }, { 32042, 10, -4 }, { 22042, 10, -4 }, { 16695, 10, -4 }, { 37042, 10, -4 }, { 32042, 10, -4 }, { -29298, 10, -4 }, { -36343, 10, -4 }, { 37389, 10, -4 }, { -37389, 10, -4 }, { 21834, 10, -4 }, { 3225, 10, -3 }, { -1777, 10, -4 }, { -6462, 10, -4 }, { 10359, 10, -4 }, { 15044, 10, -4 }, { 8404, 10, -4 }, { 3719, 10, -4 }, { 12174, 10, -4 }, { -12052, 10, -4 }, { 20539, 10, -4 }, { 25224, 10, -4 }, { 26251, 10, -4 }, { 20733, 10, -4 }, { 13919, 10, -4 }, { -2656, 10, -3 }, { 18942, 10, -4 }, { 10496, 10, -4 }, { 43242, 10, -4 }, { 35142, 10, -4 }, { -29947, 10, -4 }, { -41359, 10, -4 }, { 43588, 10, -4 }, { -43053, 10, -4 }, { 18713, 10, -4 }, { 35371, 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 { 3, 3, 6, 8, 9, 12, 12, 14, 14, 15, 15, 17, 18, 19, 19, 20, 21, 22, 24, 25, 26, 28 }, aid2 { 6, 8, 10, 9, 10, 17, 18, 15, 20, 19, 21, 24, 25, 22, 26, 23, 28, 23, 27, 27, 29, 29 } } } } } }, 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 { 537, 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 "2021.10.14" }, value ival 2 }, { 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 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 "2021.10.14" }, value binary '00000371E07A21000000000000000000000000000001600000003060 C0000000000000C1D400001F00000000000C0CC19E0C3E80D30C1000A803B47744008280203502 2008D8213864D80820FAC09591842188608000C8C9C71C88C08E80000200001000000000040000 200000000000000000'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 "[5-(2-fluorophenyl)-1-pentyl-pyrrol-3-yl]-(1-naphthyl)meth anone" }, { 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 "[5-(2-fluorophenyl)-1-pentyl-3-pyrrolyl]-(1-naphthalenyl)m ethanone" }, { 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 "[5-(2-fluorophenyl)-1-pentylpyrrol-3-yl]-naphthalen-1-ylme thanone" }, { 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 "[5-(2-fluorophenyl)-1-pentylpyrrol-3-yl]-naphthalen-1-ylme thanone" }, { 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 "[5-(2-fluorophenyl)-1-pentyl-pyrrol-3-yl]-naphthalen-1-yl- methanone" }, { 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 "[1-amyl-5-(2-fluorophenyl)pyrrol-3-yl]-(1-naphthyl)methano ne" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H24FNO/c1-2-3-8-16-28-18-20(17-25(28)23-13-6-7 -15-24(23)27)26(29)22-14-9-11-19-10-4-5-12-21(19)22/h4-7,9-15,17-18H,2-3,8,16H 2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WYNZPDDTQGVCLZ-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 { 67, 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 "385.18419255" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H24FNO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C=C(C=C1C2=CC=CC=C2F)C(=O)C3=CC=CC4=CC=CC=C43" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C=C(C=C1C2=CC=CC=C2F)C(=O)C3=CC=CC4=CC=CC=C43" }, { 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 { 22, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.18419255" } }, count { heavy-atom 29, 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 } } }