PC-Compounds ::= { { id { id cid 71466573 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22 }, aid2 { 12, 12, 13, 34, 14, 38, 39, 19, 21, 20, 22, 7, 8, 12, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 11, 30, 31, 32, 33, 14, 15, 17, 16, 35, 18, 19, 18, 36, 37, 20, 40, 22, 41, 42 }, order { double, single, single, single, single, single, single, double, single, double, 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, single, double, single, single, single, single, double, 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 }, conformers { { x { { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 5672, 10, -3 }, { 62131, 10, -4 }, { 66116, 10, -4 }, { 36584, 10, -4 }, { 40569, 10, -4 }, { 66116, 10, -4 }, { 62131, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 55335, 10, -4 }, { 47365, 10, -4 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 54641, 10, -4 }, { 827, 10, -2 }, { 827, 10, -2 } }, y { { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { 35, 10, -1 }, { 4, 10, 0 }, { 1, 10, 0 }, { -5, 10, -1 }, { -1, 10, 0 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { 169, 10, -2 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { 4475, 10, -3 }, { 4475, 10, -3 }, { 81, 10, -2 }, { -69, 10, -2 }, { -231, 10, -2 }, { -312, 10, -2 }, { -81, 10, -2 }, { 12, 10, -2 }, { -381, 10, -2 }, { -219, 10, -2 }, { -381, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 13, 13, 14, 15, 16, 17, 19, 21 }, aid2 { 19, 21, 20, 22, 14, 15, 17, 16, 18, 18, 20, 22 } } } } } }, 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 { 37, 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 4 }, { 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 3 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C60 8000000000000001C000001E00100000000D08C19E043CC092C81000A803357754008280243112 2008D8213874980860F2C09191942008609400C8C8071888808E08000040000000201000008000 000040000000000000'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-amino-5-pyrazin-2-yl-phenyl)cyclohexanecarboxamide" }, { 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-amino-5-(2-pyrazinyl)phenyl]cyclohexanecarboxamide" }, { 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-amino-5-pyrazin-2-ylphenyl)cyclohexanecarboxam ide" }, { 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-amino-5-pyrazin-2-ylphenyl)cyclohexanecarboxamide" }, { 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-azanyl-5-pyrazin-2-yl-phenyl)cyclohexanecarboxamide" }, { 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-amino-5-pyrazin-2-yl-phenyl)cyclohexanecarboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H20N4O/c18-14-7-6-13(16-11-19-8-9-20-16)10-15( 14)21-17(22)12-4-2-1-3-5-12/h6-12H,1-5,18H2,(H,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CMQDNICLNADMHV-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 { 2, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.16371127" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C17H20N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)C3=NC=CN=C3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)C(=O)NC2=C(C=CC(=C2)C3=NC=CN=C3)N" }, { 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 { 809, 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 "296.16371127" } }, count { heavy-atom 22, 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 } } }