PC-Compounds ::= { { id { id cid 69705785 }, 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, 52, 53 }, element { 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, 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, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 11, 12, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 20, 7, 12, 35, 11, 20, 38, 10, 26, 6, 7, 27, 28, 10, 13, 29, 30, 9, 17, 18, 31, 11, 19, 14, 16, 13, 32, 33, 34, 15, 21, 20, 36, 37, 22, 24, 39, 40, 41, 42, 43, 44, 23, 45, 25, 46, 23, 47, 48, 49, 50, 51, 26, 52, 53 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 50, 51, 52, 53 }, conformers { { x { { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 2866, 10, -3 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 40611, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 31951, 10, -4 }, { 71962, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 } }, y { { -1, 10, 0 }, { 35, 10, -1 }, { -1, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 1, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -1, 10, 0 }, { -35, 10, -1 }, { -5, 10, -1 }, { 5, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 1525, 10, -3 }, { 1525, 10, -3 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { -262, 10, -2 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 381, 10, -2 }, { 381, 10, -2 }, { 10826, 10, -4 }, { 3923, 10, -4 }, { -69, 10, -2 }, { -19631, 10, -4 }, { -281, 10, -2 }, { -30369, 10, -4 }, { -1, 10, 0 }, { -38, 10, -2 }, { -1, 10, 0 }, { -381, 10, -2 }, { -12, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { -25369, 10, -4 }, { -169, 10, -2 }, { -14631, 10, -4 }, { 69, 10, -2 }, { 231, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 9, 10, 11, 14, 16, 19, 21, 22, 25 }, aid2 { 10, 26, 11, 19, 14, 16, 21, 22, 23, 25, 23, 26 } } } } } }, 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 { 502, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 2 }, { 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 5 }, { 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 '00000371E07B20000000000000000000000000000000000000003C40 8000000000000001C000001E00100000000D08C19E043EC092C81000A803357754008280203102 2008D8A13864980820F2C09591842008609400C8C8071C88C08E80000200000200000000040000 040000000000000000'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-(2-isopropyl-6-methyl-phenyl)-2-[2-(1,2,3,6-tetrahydropy ridin-4-yl)-3-pyridyl]acetamide" }, { 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-(2-methyl-6-propan-2-ylphenyl)-2-[2-(1,2,3,6-tetrahydrop yridin-4-yl)-3-pyridinyl]acetamide" }, { 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-(2-methyl-6-propan-2-ylphenyl)-2-[2-(1,2,3,6-tetr ahydropyridin-4-yl)pyridin-3-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-(2-methyl-6-propan-2-ylphenyl)-2-[2-(1,2,3,6-tetrahydrop yridin-4-yl)pyridin-3-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-(2-methyl-6-propan-2-yl-phenyl)-2-[2-(1,2,3,6-tetrahydro pyridin-4-yl)pyridin-3-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-(2-isopropyl-6-methyl-phenyl)-2-[2-(1,2,3,6-tetrahydropy ridin-4-yl)-3-pyridyl]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/C22H27N3O/c1-15(2)19-8-4-6-16(3)21(19)25-20(26)14 -18-7-5-11-24-22(18)17-9-12-23-13-10-17/h4-9,11,15,23H,10,12-14H2,1-3H3,(H,25, 26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UHTNLGPYDMDFKK-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 { 29, 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 "349.215412493" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H27N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C(C)C)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C(=CC=C1)C(C)C)NC(=O)CC2=C(N=CC=C2)C3=CCNCC3" }, { 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 { 54, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.215412493" } }, count { heavy-atom 26, 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 } } }