PC-Compounds ::= { { id { id cid 70255125 }, 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, 54, 55, 56, 57, 58 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28 }, aid2 { 10, 10, 17, 45, 26, 27, 5, 6, 10, 29, 8, 9, 30, 7, 31, 32, 13, 14, 33, 12, 34, 35, 11, 36, 15, 16, 15, 37, 38, 39, 40, 41, 42, 43, 44, 46, 47, 48, 18, 19, 21, 49, 22, 50, 21, 22, 23, 51, 52, 24, 25, 26, 53, 27, 54, 28, 55, 56, 57, 58 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 29, parity any, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 9, below 30, parity any, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 3732, 10, -3 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3176, 10, -3 }, { 23291, 10, -4 }, { 2556, 10, -3 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 77331, 10, -4 }, { 31951, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 125, 10, -2 }, { 125, 10, -2 }, { -475, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 175, 10, -2 }, { 325, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 337, 10, -2 }, { 356, 10, -2 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { 487, 10, -2 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 213, 10, -2 }, { 537, 10, -2 }, { 52869, 10, -4 }, { 506, 10, -2 }, { 42131, 10, -4 }, { 42131, 10, -4 }, { 506, 10, -2 }, { 52869, 10, -4 }, { 456, 10, -2 }, { 156, 10, -2 }, { 22131, 10, -4 }, { 244, 10, -2 }, { 32869, 10, -4 }, { 6, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { -294, 10, -2 }, { -294, 10, -2 }, { -456, 10, -2 }, { -42131, 10, -4 }, { -506, 10, -2 }, { -52869, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 17, 17, 18, 19, 20, 20, 23, 23, 24, 25 }, aid2 { 26, 27, 6, 8, 18, 19, 21, 22, 21, 22, 24, 25, 26, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 571, 10, 0 } }, { 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 2 }, { 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 1 }, { 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 6 }, { 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 8000000000000001C000001E00100000000D08C19E043EC092C81000A803357754008280203102 2008D821386498082072C09191842008609400C8C8071880C00E88000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)-N-[4-(2-methy l-4-pyridyl)phenyl]pentanamide" }, { 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 "4-methyl-2-(3-methyl-1-cyclohexa-2,4-dienyl)-N-[4-(2-methy l-4-pyridinyl)phenyl]pentanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)-N-[4-( 2-methylpyridin-4-yl)phenyl]pentanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)-N-[4-(2-methy lpyridin-4-yl)phenyl]pentanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)-N-[4-(2-methy lpyridin-4-yl)phenyl]pentanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-methyl-2-(3-methylcyclohexa-2,4-dien-1-yl)-N-[4-(2-methy l-4-pyridyl)phenyl]valeramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H30N2O/c1-17(2)14-24(22-7-5-6-18(3)15-22)25(28 )27-23-10-8-20(9-11-23)21-12-13-26-19(4)16-21/h5-6,8-13,15-17,22,24H,7,14H2,1- 4H3,(H,27,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "DKVOMGBUMOYOAU-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 { 54, 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 "374.235813585" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H30N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(CC=C1)C(CC(C)C)C(=O)NC2=CC=C(C=C2)C3=CC(=NC=C3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC(CC=C1)C(CC(C)C)C(=O)NC2=CC=C(C=C2)C3=CC(=NC=C3)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 { 42, 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 "374.235813585" } }, count { heavy-atom 28, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }