PC-Compounds ::= { { id { id cid 69359179 }, 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 }, element { o, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 13, 10, 11, 35, 9, 13, 36, 17, 18, 20, 47, 48, 7, 8, 9, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 32, 33, 34, 14, 15, 16, 17, 37, 18, 38, 19, 39, 40, 41, 42, 20, 21, 22, 23, 43, 24, 44, 24, 45, 46 }, order { double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 6, bottom 12, 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 }, conformers { { x { { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 85991, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6538, 10, -3 }, { 45244, 10, -4 }, { 4923, 10, -3 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 54641, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 77331, 10, -4 }, { 9136, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 4269, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 } }, y { { -131, 10, -2 }, { 369, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 219, 10, -2 }, { 69, 10, -2 }, { 319, 10, -2 }, { 319, 10, -2 }, { 19, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 69, 10, -2 }, { -131, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { -231, 10, -2 }, { -281, 10, -2 }, { -281, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -431, 10, -2 }, { 138, 10, -2 }, { 22977, 10, -4 }, { 16074, 10, -4 }, { 16074, 10, -4 }, { 22977, 10, -4 }, { 1, 10, 0 }, { 37726, 10, -4 }, { 30823, 10, -4 }, { 30823, 10, -4 }, { 37726, 10, -4 }, { 431, 10, -2 }, { 5, 10, -1 }, { -112, 10, -2 }, { 131, 10, -2 }, { -7274, 10, -4 }, { -14177, 10, -4 }, { -193, 10, -2 }, { 5, 10, -1 }, { -25, 10, -1 }, { -412, 10, -2 }, { -412, 10, -2 }, { -493, 10, -2 }, { -262, 10, -2 }, { -169, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 12, 12, 14, 15, 19, 19, 20, 21, 22, 23 }, aid2 { 17, 18, 3, 14, 15, 17, 18, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 391, 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 4 }, { 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 3 }, { 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 '00000371E07BA0000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000D28C19A043CC092C81000A802357754008280203102 2008D8A1386498082072C09591842008609600C8C8071C88808E00000000000200000000000000 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 "2-(2-aminophenyl)-N-[4-piperidyl(4-pyridyl)methyl]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 "2-(2-aminophenyl)-N-[4-piperidinyl(pyridin-4-yl)methyl]ace tamide" }, { 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 "2-(2-aminophenyl)-N-[piperidin-4-yl(pyridin-4-yl)me thyl]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 "2-(2-aminophenyl)-N-[piperidin-4-yl(pyridin-4-yl)methyl]ac etamide" }, { 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 "2-(2-aminophenyl)-N-[piperidin-4-yl(pyridin-4-yl)methyl]et hanamide" }, { 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 "2-(2-aminophenyl)-N-[4-piperidyl(4-pyridyl)methyl]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/C19H24N4O/c20-17-4-2-1-3-16(17)13-18(24)23-19(14- 5-9-21-10-6-14)15-7-11-22-12-8-15/h1-6,9-10,15,19,22H,7-8,11-13,20H2,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LNXWTXRFGJPWGI-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 { 12, 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 "324.19501140" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H24N4O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "324.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CNCCC1C(C2=CC=NC=C2)NC(=O)CC3=CC=CC=C3N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CNCCC1C(C2=CC=NC=C2)NC(=O)CC3=CC=CC=C3N" }, { 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 { 8, 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 "324.19501140" } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }