PC-Compounds ::= { { id { id cid 56051575 }, 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 }, element { f, 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, 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, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26 }, aid2 { 18, 15, 20, 14, 8, 9, 11, 10, 14, 36, 7, 8, 10, 27, 9, 28, 29, 30, 31, 32, 33, 34, 35, 12, 13, 16, 37, 17, 38, 15, 19, 39, 18, 40, 18, 41, 42, 43, 44, 21, 22, 24, 45, 25, 46, 24, 25, 26, 47, 48, 49, 50, 51 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 10, below 27, parity any, type tetrahedral }, tetrahedral { center 15, above 2, top 14, bottom 19, below 39, 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 }, conformers { { x { { 2866, 10, -3 }, { 43159, 10, -4 }, { 51294, 10, -4 }, { 2866, 10, -3 }, { 35471, 10, -4 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 3675, 10, -3 }, { 2057, 10, -3 }, { 39538, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 41349, 10, -4 }, { 37281, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 27336, 10, -4 }, { 39092, 10, -4 }, { 29146, 10, -4 }, { 4497, 10, -3 }, { 30957, 10, -4 }, { 25079, 10, -4 }, { 40902, 10, -4 }, { 2689, 10, -3 }, { 39784, 10, -4 }, { 24308, 10, -4 }, { 17596, 10, -4 }, { 3985, 10, -3 }, { 42414, 10, -4 }, { 14906, 10, -4 }, { 1747, 10, -3 }, { 43845, 10, -4 }, { 44678, 10, -4 }, { 29305, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 43447, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 27984, 10, -4 }, { 2117, 10, -3 }, { 26688, 10, -4 }, { 25502, 10, -4 }, { 51136, 10, -4 }, { 18913, 10, -4 }, { 44546, 10, -4 }, { 32554, 10, -4 }, { 24368, 10, -4 }, { 21226, 10, -4 } }, y { { -67236, 10, -4 }, { 30694, 10, -4 }, { 12423, 10, -4 }, { -27236, 10, -4 }, { 5378, 10, -4 }, { -11847, 10, -4 }, { -11847, 10, -4 }, { -21358, 10, -4 }, { -21358, 10, -4 }, { -3757, 10, -4 }, { -37236, 10, -4 }, { -42236, 10, -4 }, { -42236, 10, -4 }, { 13468, 10, -4 }, { 22604, 10, -4 }, { -52236, 10, -4 }, { -52236, 10, -4 }, { -57236, 10, -4 }, { 23649, 10, -4 }, { 3983, 10, -3 }, { 40875, 10, -4 }, { 4792, 10, -3 }, { 581, 10, -2 }, { 5001, 10, -3 }, { 57055, 10, -4 }, { 67236, 10, -4 }, { -12817, 10, -4 }, { -5681, 10, -4 }, { -10558, 10, -4 }, { -26727, 10, -4 }, { -18836, 10, -4 }, { -18836, 10, -4 }, { -26727, 10, -4 }, { -8217, 10, -4 }, { -29, 10, -3 }, { 6026, 10, -4 }, { -39136, 10, -4 }, { -39136, 10, -4 }, { 21956, 10, -4 }, { -55336, 10, -4 }, { -55336, 10, -4 }, { 29815, 10, -4 }, { 24297, 10, -4 }, { 17483, 10, -4 }, { 35859, 10, -4 }, { 47272, 10, -4 }, { 50658, 10, -4 }, { 62071, 10, -4 }, { 69758, 10, -4 }, { 729, 10, -2 }, { 64714, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 11, 11, 12, 13, 15, 16, 17, 20, 20, 21, 22, 23, 23 }, aid2 { 10, 12, 13, 16, 17, 19, 18, 18, 21, 22, 24, 25, 24, 25 } } } } } }, 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 { 445, 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 6 }, { 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 '00000371E07B31000000000000000000000000000001600000003060 00000000000000014000001F00100000000D1CE1980E32C683C004008802255250028208002122 000888814E6C880E2622C4F19F873828E4D611D8E80790C0000E20000000000000004000000000 000000000000000000'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-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methylp henoxy)propanamide" }, { 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-[[1-(4-fluorophenyl)-3-pyrrolidinyl]methyl]-2-(4-methylp henoxy)propanamide" }, { 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-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4- methylphenoxy)propanamide" }, { 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-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methylp henoxy)propanamide" }, { 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-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methylp henoxy)propanamide" }, { 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 "N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methylp henoxy)propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H25FN2O2/c1-15-3-9-20(10-4-15)26-16(2)21(25)23 -13-17-11-12-24(14-17)19-7-5-18(22)6-8-19/h3-10,16-17H,11-14H2,1-2H3,(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NLSVPPWUMLUMOF-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 { 43, 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 "356.19000621" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25FN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "356.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)OC(C)C(=O)NCC2CCN(C2)C3=CC=C(C=C3)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)OC(C)C(=O)NCC2CCN(C2)C3=CC=C(C=C3)F" }, { 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 { 416, 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 "356.19000621" } }, count { heavy-atom 26, 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 } } }