PC-Compounds ::= { { id { id cid 69706549 }, 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 }, 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, 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, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25 }, aid2 { 16, 7, 9, 33, 8, 17, 16, 18, 41, 6, 7, 26, 27, 8, 11, 28, 29, 10, 11, 30, 31, 12, 14, 32, 13, 15, 16, 34, 35, 36, 37, 38, 17, 39, 40, 19, 20, 21, 23, 22, 24, 25, 42, 25, 43, 44, 45, 46, 47, 48, 49, 50 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 49272, 10, -4 }, { 63301, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 42881, 10, -4 }, { 40611, 10, -4 }, { 49081, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 31951, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 3732, 10, -3 } }, y { { 206, 10, -2 }, { -444, 10, -2 }, { -94, 10, -2 }, { 206, 10, -2 }, { -294, 10, -2 }, { -244, 10, -2 }, { -394, 10, -2 }, { -144, 10, -2 }, { -394, 10, -2 }, { -94, 10, -2 }, { -294, 10, -2 }, { 6, 10, -2 }, { 56, 10, -2 }, { -144, 10, -2 }, { 56, 10, -2 }, { 156, 10, -2 }, { 6, 10, -2 }, { 306, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 456, 10, -2 }, { 456, 10, -2 }, { 306, 10, -2 }, { 306, 10, -2 }, { 506, 10, -2 }, { -30477, 10, -4 }, { -23574, 10, -4 }, { -45226, 10, -4 }, { -38323, 10, -4 }, { -38323, 10, -4 }, { -45226, 10, -4 }, { -263, 10, -2 }, { -506, 10, -2 }, { 6677, 10, -4 }, { -226, 10, -4 }, { -9031, 10, -4 }, { -175, 10, -2 }, { -19769, 10, -4 }, { 118, 10, -2 }, { 37, 10, -2 }, { 175, 10, -2 }, { 487, 10, -2 }, { 487, 10, -2 }, { 35969, 10, -4 }, { 275, 10, -2 }, { 25231, 10, -4 }, { 25231, 10, -4 }, { 275, 10, -2 }, { 35969, 10, -4 }, { 568, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 8, 10, 12, 15, 18, 18, 19, 20, 21, 22 }, aid2 { 8, 17, 10, 12, 15, 17, 19, 20, 21, 22, 25, 25 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 48, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000000000000000000000000000000000000003C40 8000000000000001C000001E00100000000C08C19E043EC092C81000A803357754008280203102 2008D8A1386498082072C09591842008609400C8C8071889C09E80000200000200000000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropy ridin-4-yl)-4-pyridyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropy ridin-4-yl)-4-pyridinyl]acetamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetra hydropyridin-4-yl)pyridin-4-yl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropy ridin-4-yl)pyridin-4-yl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropy ridin-4-yl)pyridin-4-yl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(2,6-dimethylphenyl)-2-[3-methyl-2-(1,2,3,6-tetrahydropy ridin-4-yl)-4-pyridyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H25N3O/c1-14-5-4-6-15(2)20(14)24-19(25)13-18-9 -12-23-21(16(18)3)17-7-10-22-11-8-17/h4-7,9,12,22H,8,10-11,13H2,1-3H3,(H,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GZZTVTQTGWLBMZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 25, 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 "335.199762429" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H25N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "335.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)CC2=C(C(=NC=C2)C3=CCNCC3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C(=CC=C1)C)NC(=O)CC2=C(C(=NC=C2)C3=CCNCC3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, 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 "335.199762429" } }, count { heavy-atom 25, 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 } } }