PC-Compounds ::= { { id { id cid 3036156 }, 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 }, element { n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 14 }, aid2 { 3, 6, 8, 10, 12, 4, 7, 15, 5, 16, 17, 6, 18, 19, 20, 21, 9, 10, 22, 23, 24, 11, 25, 26, 12, 13, 27, 14, 28 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, triple, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 7, below 15, parity clockwise, 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 }, conformers { { x { { 4326, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5944, 10, -3 }, { 5635, 10, -3 }, { 4635, 10, -3 }, { 5135, 10, -3 }, { 33749, 10, -4 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 56874, 10, -4 }, { 6254, 10, -3 }, { 65104, 10, -4 }, { 62415, 10, -4 }, { 55702, 10, -4 }, { 46998, 10, -4 }, { 40286, 10, -4 }, { 31834, 10, -4 }, { 27853, 10, -4 }, { 35665, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 } }, y { { 17234, 10, -4 }, { -13644, 10, -4 }, { 11356, 10, -4 }, { 17234, 10, -4 }, { 26744, 10, -4 }, { 26744, 10, -4 }, { 1356, 10, -4 }, { 14144, 10, -4 }, { -3644, 10, -4 }, { -3644, 10, -4 }, { -13644, 10, -4 }, { -18644, 10, -4 }, { -18644, 10, -4 }, { -23644, 10, -4 }, { 8541, 10, -4 }, { 11864, 10, -4 }, { 19755, 10, -4 }, { 28033, 10, -4 }, { 3291, 10, -3 }, { 3291, 10, -3 }, { 28033, 10, -4 }, { 2004, 10, -3 }, { 12228, 10, -4 }, { 8247, 10, -4 }, { -544, 10, -4 }, { -544, 10, -4 }, { -24844, 10, -4 }, { -26744, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 3, 7, 7, 9, 11 }, aid2 { 10, 12, 7, 9, 10, 11, 12 } } } } } }, 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 { 24, 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 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 2 }, { 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 '00000371C07300000000000000000000000000000001600000002C00 00000000000000018000001C00000000000C28C11A043E8093081000E01A306744088280203100 2000D8202844980820E2C0D191842008608000C8C8071080C00E00000000000000000000000000 000000000000000000'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 "3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine" }, { 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 "3-ethynyl-5-[(2S)-1-methyl-2-pyrrolidinyl]pyridine" }, { 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 "3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine" }, { 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 "3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine" }, { 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 "3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine" }, { 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 "3-ethynyl-5-[(2S)-1-methylpyrrolidin-2-yl]pyridine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/ h1,7-9,12H,4-6H2,2H3/t12-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "NUPUDYKEEJNZRG-LBPRGKRZSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 14, 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 "186.115698455" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C12H14N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "186.25" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCCC1C2=CN=CC(=C2)C#C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1CCC[C@H]1C2=CN=CC(=C2)C#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 { 161, 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 "186.115698455" } }, count { heavy-atom 14, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }