PC-Compounds ::= { { id { id cid 67479862 }, 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 }, element { cl, o, n, n, n, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 15, 12, 9, 10, 12, 6, 11, 13, 14, 37, 38, 7, 8, 20, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 15, 16, 14, 29, 30, 31, 32, 33, 17, 18, 34, 19, 35, 19, 36, 39 }, order { single, double, single, single, single, 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, 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 }, conformers { { x { { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 39399, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 28469, 10, -4 }, { 2, 10, 0 }, { 22269, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 }, { 30739, 10, -4 }, { 6538, 10, -3 } }, y { { 905, 10, -3 }, { -2595, 10, -3 }, { -1095, 10, -3 }, { 1905, 10, -3 }, { -3595, 10, -3 }, { 905, 10, -3 }, { 405, 10, -3 }, { 405, 10, -3 }, { -595, 10, -3 }, { -595, 10, -3 }, { 2405, 10, -3 }, { -2095, 10, -3 }, { 2405, 10, -3 }, { -2595, 10, -3 }, { 1905, 10, -3 }, { 3405, 10, -3 }, { 2405, 10, -3 }, { 3905, 10, -3 }, { 3405, 10, -3 }, { 1215, 10, -3 }, { 9876, 10, -4 }, { 2973, 10, -4 }, { 2973, 10, -4 }, { 9876, 10, -4 }, { -4873, 10, -4 }, { -11776, 10, -4 }, { -11776, 10, -4 }, { -4873, 10, -4 }, { 29419, 10, -4 }, { 2715, 10, -3 }, { 18681, 10, -4 }, { -20124, 10, -4 }, { -27027, 10, -4 }, { 3715, 10, -3 }, { 2095, 10, -3 }, { 4525, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { 3715, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 15, 16, 17, 18 }, aid2 { 15, 16, 17, 18, 19, 19 } } } } } }, 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 { 305, 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 1 }, { 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 3 }, { 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 '00000371E07320000400000000000000000000000000000000003C40 00000000000000010000001E0210000000082AC1902432C0834000008800255250008200002107 00088880886688086022C1D391D42008608600C8C8071000000000000000000000100000000000 000020000000000000'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-amino-1-[4-(2-chloro-N-methyl-anilino)-1-piperidyl]ethan one" }, { 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-amino-1-[4-(2-chloro-N-methylanilino)-1-piperidinyl]etha none" }, { 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-amino-1-[4-(2-chloro-N-methylanilino)piperidin-1- yl]ethanone" }, { 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-amino-1-[4-(2-chloro-N-methylanilino)piperidin-1-yl]etha none" }, { 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-azanyl-1-[4-[(2-chlorophenyl)-methyl-amino]piperidin-1-y l]ethanone" }, { 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-amino-1-[4-(2-chloro-N-methyl-anilino)piperidino]ethanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H20ClN3O/c1-17(13-5-3-2-4-12(13)15)11-6-8-18(9 -7-11)14(19)10-16/h2-5,11H,6-10,16H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IVBQAKYVZZWEEA-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 { 18, 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 "281.1294900" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H20ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "281.78" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CCN(CC1)C(=O)CN)C2=CC=CC=C2Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C1CCN(CC1)C(=O)CN)C2=CC=CC=C2Cl" }, { 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 { 496, 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 "281.1294900" } }, count { heavy-atom 19, 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 } } }