PC-Compounds ::= { { id { id cid 67882923 }, 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 }, element { o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 24, 24, 25, 25, 26, 27, 27, 27 }, aid2 { 14, 18, 21, 27, 23, 11, 12, 13, 8, 15, 39, 15, 19, 23, 49, 50, 9, 10, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 14, 37, 38, 40, 41, 16, 17, 42, 20, 23, 21, 22, 20, 43, 44, 24, 25, 45, 26, 46, 26, 47, 48, 51, 52, 53 }, order { single, single, single, single, 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, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, double, 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, 51, 52, 53 }, conformers { { x { { 89282, 10, -4 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 86728, 10, -4 }, { 82742, 10, -4 }, { 40611, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 103312, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 89282, 10, -4 }, { 23291, 10, -4 }, { 3403, 10, -3 }, { 60201, 10, -4 }, { 57932, 10, -4 }, { 66401, 10, -4 } }, y { { -2405, 10, -3 }, { -3405, 10, -3 }, { 3595, 10, -3 }, { -405, 10, -3 }, { 1095, 10, -3 }, { 2595, 10, -3 }, { 5095, 10, -3 }, { 595, 10, -3 }, { 1095, 10, -3 }, { -405, 10, -3 }, { 595, 10, -3 }, { -905, 10, -3 }, { -905, 10, -3 }, { -1905, 10, -3 }, { 2095, 10, -3 }, { 2595, 10, -3 }, { 3595, 10, -3 }, { -3405, 10, -3 }, { 3595, 10, -3 }, { 4095, 10, -3 }, { -3905, 10, -3 }, { -3905, 10, -3 }, { 4095, 10, -3 }, { -4905, 10, -3 }, { -4905, 10, -3 }, { -5405, 10, -3 }, { -3905, 10, -3 }, { 1215, 10, -3 }, { 157, 10, -2 }, { 157, 10, -2 }, { -2973, 10, -4 }, { -9876, 10, -4 }, { 4873, 10, -4 }, { 11776, 10, -4 }, { -138, 10, -2 }, { -138, 10, -2 }, { -10127, 10, -4 }, { -3224, 10, -4 }, { 785, 10, -3 }, { -17973, 10, -4 }, { -24876, 10, -4 }, { 2285, 10, -3 }, { 3905, 10, -3 }, { 4715, 10, -3 }, { -3595, 10, -3 }, { -5215, 10, -3 }, { -5215, 10, -3 }, { -6025, 10, -3 }, { 5405, 10, -3 }, { 5405, 10, -3 }, { -33681, 10, -4 }, { -4215, 10, -3 }, { -44419, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 15, 16, 17, 18, 18, 19, 21, 22, 24, 25 }, aid2 { 15, 19, 16, 17, 20, 21, 22, 20, 24, 25, 26, 26 } } } } } }, 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 { 457, 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 6 }, { 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 8 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C58 8000000000000001C000001E00100000000C2CE19A063FB693C81400A802337774008288293522 2009D8A13EECD88F2672C4FD9B87392AECD013DAE9A79440000A00000000000040000000000000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[1-[2-(2-methoxyphenoxy)ethyl]-4-piperidyl]amino]pyridi ne-4-carboxamide" }, { 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 "2-[[1-[2-(2-methoxyphenoxy)ethyl]-4-piperidinyl]amino]-4-p yridinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]amino]pyri dine-4-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]amino]pyri dine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[1-[2-(2-methoxyphenoxy)ethyl]piperidin-4-yl]amino]pyri dine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[[1-[2-(2-methoxyphenoxy)ethyl]-4-piperidyl]amino]isonic otinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H26N4O3/c1-26-17-4-2-3-5-18(17)27-13-12-24-10- 7-16(8-11-24)23-19-14-15(20(21)25)6-9-22-19/h2-6,9,14,16H,7-8,10-13H2,1H3,(H2, 21,25)(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LPENAOWSEBJDPK-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 { 23, 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 "370.20049070" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H26N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "370.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1OCCN2CCC(CC2)NC3=NC=CC(=C3)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1OCCN2CCC(CC2)NC3=NC=CC(=C3)C(=O)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 { 897, 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 "370.20049070" } }, count { heavy-atom 27, 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 } } }