PC-Compounds ::= { { id { id cid 56851423 }, 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 { 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, 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, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 22, 23, 28, 6, 9, 10, 23, 27, 28, 50, 51, 7, 11, 29, 8, 30, 31, 9, 32, 33, 34, 35, 12, 36, 37, 13, 14, 15, 16, 17, 38, 18, 39, 20, 40, 21, 41, 19, 42, 19, 43, 44, 22, 45, 22, 46, 24, 25, 47, 26, 48, 27, 28, 49 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 11, below 29, 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 { { 86106, 10, -4 }, { 120747, 10, -4 }, { 42804, 10, -4 }, { 103426, 10, -4 }, { 129407, 10, -4 }, { 33669, 10, -4 }, { 26978, 10, -4 }, { 31978, 10, -4 }, { 41759, 10, -4 }, { 51464, 10, -4 }, { 3159, 10, -3 }, { 60125, 10, -4 }, { 22079, 10, -4 }, { 39021, 10, -4 }, { 68785, 10, -4 }, { 60125, 10, -4 }, { 2, 10, 0 }, { 36942, 10, -4 }, { 27431, 10, -4 }, { 77445, 10, -4 }, { 68785, 10, -4 }, { 77445, 10, -4 }, { 94766, 10, -4 }, { 94766, 10, -4 }, { 103426, 10, -4 }, { 112086, 10, -4 }, { 112086, 10, -4 }, { 120747, 10, -4 }, { 2768, 10, -3 }, { 22829, 10, -4 }, { 21962, 10, -4 }, { 26314, 10, -4 }, { 33893, 10, -4 }, { 42407, 10, -4 }, { 47959, 10, -4 }, { 5545, 10, -3 }, { 47479, 10, -4 }, { 17472, 10, -4 }, { 44918, 10, -4 }, { 68785, 10, -4 }, { 54755, 10, -4 }, { 14103, 10, -4 }, { 4155, 10, -3 }, { 26142, 10, -4 }, { 82815, 10, -4 }, { 68785, 10, -4 }, { 89396, 10, -4 }, { 103426, 10, -4 }, { 117456, 10, -4 }, { 134776, 10, -4 }, { 129407, 10, -4 } }, y { { -24206, 10, -4 }, { 5794, 10, -4 }, { -9206, 10, -4 }, { -24206, 10, -4 }, { -9206, 10, -4 }, { -5139, 10, -4 }, { -1257, 10, -3 }, { -2123, 10, -3 }, { -19151, 10, -4 }, { -4206, 10, -4 }, { 4643, 10, -4 }, { -9206, 10, -4 }, { 7733, 10, -4 }, { 11334, 10, -4 }, { -4206, 10, -4 }, { -19206, 10, -4 }, { 17515, 10, -4 }, { 21116, 10, -4 }, { 24206, 10, -4 }, { -9206, 10, -4 }, { -24206, 10, -4 }, { -19206, 10, -4 }, { -19206, 10, -4 }, { -9206, 10, -4 }, { -4206, 10, -4 }, { -9206, 10, -4 }, { -19206, 10, -4 }, { -4206, 10, -4 }, { -3534, 10, -4 }, { -7962, 10, -4 }, { -16214, 10, -4 }, { -23752, 10, -4 }, { -27127, 10, -4 }, { -25317, 10, -4 }, { -19151, 10, -4 }, { 544, 10, -4 }, { 544, 10, -4 }, { 3585, 10, -4 }, { 9418, 10, -4 }, { 1994, 10, -4 }, { -22306, 10, -4 }, { 1943, 10, -3 }, { 25264, 10, -4 }, { 3027, 10, -3 }, { -6106, 10, -4 }, { -30406, 10, -4 }, { -6106, 10, -4 }, { 1994, 10, -4 }, { -22306, 10, -4 }, { -6106, 10, -4 }, { -15406, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 11, 11, 12, 12, 13, 14, 15, 16, 17, 18, 20, 21, 23, 24, 25, 26 }, aid2 { 23, 27, 11, 13, 14, 15, 16, 17, 18, 20, 21, 19, 19, 22, 22, 24, 25, 26, 27 } } } } } }, 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 { 5, 10, 2 } }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000000001D000001E00100000000C2CC19A043C8693481400A802317754008288203522 2008D8213E6CD80C26FAC4F59B8E39A8E4C011C8E9C798D5820E20000000000000004000000000 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 "6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-c arboxamide" }, { 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 "6-[4-[(2-phenyl-1-pyrrolidinyl)methyl]phenoxy]-3-pyridinec arboxamide" }, { 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 "6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-c arboxamide" }, { 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 "6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-c arboxamide" }, { 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 "6-[4-[(2-phenylpyrrolidin-1-yl)methyl]phenoxy]pyridine-3-c arboxamide" }, { 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 "6-[4-[(2-phenylpyrrolidino)methyl]phenoxy]nicotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H23N3O2/c24-23(27)19-10-13-22(25-15-19)28-20-1 1-8-17(9-12-20)16-26-14-4-7-21(26)18-5-2-1-3-6-18/h1-3,5-6,8-13,15,21H,4,7,14, 16H2,(H2,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WZVUQWRQADDXOE-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 { 34, 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 "373.17902698" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H23N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "373.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)CC2=CC=C(C=C2)OC3=NC=C(C=C3)C(=O)N)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CC(N(C1)CC2=CC=C(C=C2)OC3=NC=C(C=C3)C(=O)N)C4=CC=CC=C4" }, { 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 { 684, 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 "373.17902698" } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }