PC-Compounds ::= { { id { id cid 9818903 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 11, 14, 4, 6, 8, 25, 5, 9, 26, 7, 27, 28, 7, 29, 30, 31, 32, 10, 33, 34, 35, 36, 37, 11, 38, 39, 12, 13, 40, 14, 15, 16, 17, 41, 18, 42, 18, 19, 43, 20, 21, 22, 44, 23, 45, 24, 46, 24, 47, 25 }, order { single, single, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 2, top 5, bottom 9, below 26, 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, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, conformers { { x { { 90084, 10, -4 }, { 12092, 10, -3 }, { 2, 10, 0 }, { 126798, 10, -4 }, { 136308, 10, -4 }, { 126798, 10, -4 }, { 136308, 10, -4 }, { 11092, 10, -3 }, { 123708, 10, -4 }, { 10592, 10, -3 }, { 9592, 10, -3 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 120674, 10, -4 }, { 137598, 10, -4 }, { 142475, 10, -4 }, { 12932, 10, -3 }, { 121429, 10, -4 }, { 142475, 10, -4 }, { 137598, 10, -4 }, { 105094, 10, -4 }, { 111997, 10, -4 }, { 117811, 10, -4 }, { 121792, 10, -4 }, { 129604, 10, -4 }, { 111746, 10, -4 }, { 104843, 10, -4 }, { 9201, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 } }, y { { -9917, 10, -4 }, { -1053, 10, -3 }, { 2813, 10, -3 }, { -1862, 10, -3 }, { -1553, 10, -3 }, { -244, 10, -3 }, { -553, 10, -3 }, { -1053, 10, -3 }, { -2813, 10, -3 }, { -187, 10, -3 }, { -187, 10, -3 }, { 6178, 10, -4 }, { 313, 10, -3 }, { -687, 10, -3 }, { 813, 10, -3 }, { -1187, 10, -3 }, { 313, 10, -3 }, { -687, 10, -3 }, { 813, 10, -3 }, { 313, 10, -3 }, { 1813, 10, -3 }, { 813, 10, -3 }, { 2313, 10, -3 }, { 1813, 10, -3 }, { 2313, 10, -3 }, { -1959, 10, -3 }, { -21594, 10, -4 }, { -14882, 10, -4 }, { 3224, 10, -4 }, { 66, 10, -3 }, { -6178, 10, -4 }, { 535, 10, -4 }, { -1265, 10, -3 }, { -16636, 10, -4 }, { -26215, 10, -4 }, { -34027, 10, -4 }, { -30046, 10, -4 }, { 251, 10, -4 }, { 4236, 10, -4 }, { 12071, 10, -4 }, { 1433, 10, -3 }, { -1807, 10, -3 }, { -997, 10, -3 }, { -307, 10, -3 }, { 2123, 10, -3 }, { 503, 10, -3 }, { 2933, 10, -3 } }, style { annotation { aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 11, 12, 13, 13, 14, 15, 16, 17, 19, 19, 20, 21, 22, 23 }, aid2 { 11, 14, 9, 12, 13, 14, 15, 16, 17, 18, 18, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 49, 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 3 }, { 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 4 }, { 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 '00000371E07B20000000000000000000000000000001624000003060 0000000000004801F400001E00000000000C2CC198043206C30004409806A05200002208002420 000888010E08C80CA63A84B51B863920A6C01188A98F98C8F08EE000020000080000C000040000 100000000000000000'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 "4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]benzofuran-5-y l]benzonitrile" }, { 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 "4-[2-[2-[(2R)-2-methyl-1-pyrrolidinyl]ethyl]-5-benzofurany l]benzonitrile" }, { 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 "4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benz ofuran-5-yl]benzonitrile" }, { 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 "4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran- 5-yl]benzonitrile" }, { 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 "4-[2-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]-1-benzofuran- 5-yl]benzenecarbonitrile" }, { 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 "4-[2-[2-[(2R)-2-methylpyrrolidino]ethyl]benzofuran-5-yl]be nzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19 (8-9-22(20)25-21)18-6-4-17(15-23)5-7-18/h4-9,13-14,16H,2-3,10-12H2,1H3/t16-/m1 /s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "KFHYZKCRXNRKRC-MRXNPFEDSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 49, 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 "330.173213330" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H22N2O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "330.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C[C@@H]1CCCN1CCC2=CC3=C(O2)C=CC(=C3)C4=CC=C(C=C4)C#N" }, { 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 { 402, 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 "330.173213330" } }, count { heavy-atom 25, 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 } } }