PC-Compounds ::= { { id { id cid 56890953 }, 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 }, element { o, o, n, n, n, 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, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 13, 17, 24, 6, 7, 10, 8, 9, 11, 13, 20, 39, 8, 25, 26, 9, 27, 28, 29, 30, 31, 32, 12, 33, 34, 13, 35, 36, 14, 15, 16, 17, 18, 37, 19, 38, 21, 19, 40, 41, 22, 42, 43, 23, 44, 45, 46, 47, 24, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, single, single, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 98512, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 2866, 10, -3 }, { 114693, 10, -4 }, { 2, 10, 0 }, { 111603, 10, -4 }, { 101603, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 75947, 10, -4 }, { 67976, 10, -4 }, { 67976, 10, -4 }, { 75947, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 92573, 10, -4 }, { 120632, 10, -4 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 120632, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 120589, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 115247, 10, -4 }, { 97958, 10, -4 } }, y { { -4594, 10, -4 }, { 16284, 10, -4 }, { -4594, 10, -4 }, { -14594, 10, -4 }, { -19594, 10, -4 }, { -14594, 10, -4 }, { 406, 10, -4 }, { -19594, 10, -4 }, { -4594, 10, -4 }, { 406, 10, -4 }, { -19594, 10, -4 }, { -4594, 10, -4 }, { -14594, 10, -4 }, { 406, 10, -4 }, { -14594, 10, -4 }, { -4594, 10, -4 }, { 10406, 10, -4 }, { -19594, 10, -4 }, { -14594, 10, -4 }, { -14594, 10, -4 }, { 16284, 10, -4 }, { -19594, 10, -4 }, { 25794, 10, -4 }, { 25794, 10, -4 }, { -2042, 10, -3 }, { -13518, 10, -4 }, { 5155, 10, -4 }, { 5155, 10, -4 }, { -24344, 10, -4 }, { -24344, 10, -4 }, { 1232, 10, -4 }, { -5671, 10, -4 }, { 5155, 10, -4 }, { 5155, 10, -4 }, { -24344, 10, -4 }, { -24344, 10, -4 }, { -17694, 10, -4 }, { -1494, 10, -4 }, { -25794, 10, -4 }, { -25794, 10, -4 }, { -17694, 10, -4 }, { -9845, 10, -4 }, { -9845, 10, -4 }, { 14368, 10, -4 }, { -14225, 10, -4 }, { -22694, 10, -4 }, { -24964, 10, -4 }, { 3081, 10, -3 }, { 3081, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 12, 12, 14, 15, 16, 17, 18, 21, 23 }, aid2 { 17, 24, 14, 15, 16, 18, 19, 21, 19, 23, 24 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 396, 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 '00000371E07B30000000000000000000000000000001200000003C40 0000000000000001C000001E00100000000C04E19806320483C004408802A95290008208002420 000888818E0CC80C663284B53B963928E4D61188A987BCC8F08E80000000001000000000000000 200000000000000000'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-ethyl-2-[4-[[2-(2-furyl)phenyl]methyl]piperazin-1-yl]ace tamide" }, { 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-ethyl-2-[4-[[2-(2-furanyl)phenyl]methyl]-1-piperazinyl]a cetamide" }, { 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-ethyl-2-[4-[[2-(furan-2-yl)phenyl]methyl]piperazi n-1-yl]acetamide" }, { 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-ethyl-2-[4-[[2-(furan-2-yl)phenyl]methyl]piperazin-1-yl] acetamide" }, { 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-ethyl-2-[4-[[2-(furan-2-yl)phenyl]methyl]piperazin-1-yl] ethanamide" }, { 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-ethyl-2-[4-[2-(2-furyl)benzyl]piperazino]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H25N3O2/c1-2-20-19(23)15-22-11-9-21(10-12-22)1 4-16-6-3-4-7-17(16)18-8-5-13-24-18/h3-8,13H,2,9-12,14-15H2,1H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UEUXMHYUVSGKBX-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 { 2, 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 "327.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "327.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)CN1CCN(CC1)CC2=CC=CC=C2C3=CC=CO3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCNC(=O)CN1CCN(CC1)CC2=CC=CC=C2C3=CC=CO3" }, { 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 { 487, 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 "327.19467705" } }, count { heavy-atom 24, 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 } } }