PC-Compounds ::= { { id { id cid 46971838 }, 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 }, element { o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29 }, aid2 { 8, 12, 13, 19, 16, 17, 24, 14, 15, 18, 18, 27, 21, 24, 51, 9, 13, 30, 10, 31, 32, 11, 33, 34, 12, 35, 36, 37, 38, 39, 40, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 20, 21, 23, 22, 49, 26, 24, 25, 28, 50, 27, 52, 29, 53, 54, 29, 55, 56 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 13, 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 }, conformers { { x { { 97942, 10, -4 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 92573, 10, -4 }, { 110588, 10, -4 }, { 102617, 10, -4 }, { 121369, 10, -4 }, { 117383, 10, -4 }, { 117383, 10, -4 }, { 121369, 10, -4 }, { 102617, 10, -4 }, { 110588, 10, -4 }, { 93267, 10, -4 }, { 85297, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 40611, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 49272, 10, -4 }, { 68671, 10, -4 }, { 63301, 10, -4 }, { 49272, 10, -4 } }, y { { 1, 10, 0 }, { 2, 10, 0 }, { -35, 10, -1 }, { 1, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 5, 10, -1 }, { 25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -4, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { 25, 10, -1 }, { -1, 10, 0 }, { 2, 10, 0 }, { -5, 10, -1 }, { 35, 10, -1 }, { 5, 10, -1 }, { -1, 10, 0 }, { 25, 10, -1 }, { -2, 10, 0 }, { 4, 10, 0 }, { 35, 10, -1 }, { 169, 10, -2 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 251, 10, -4 }, { 251, 10, -4 }, { 2975, 10, -3 }, { 2975, 10, -3 }, { -40826, 10, -4 }, { -33923, 10, -4 }, { -1525, 10, -3 }, { -1525, 10, -3 }, { -4475, 10, -3 }, { -4475, 10, -3 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -69, 10, -2 }, { 381, 10, -2 }, { 69, 10, -2 }, { -69, 10, -2 }, { 219, 10, -2 }, { -231, 10, -2 }, { 462, 10, -2 }, { 381, 10, -2 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 8, 18, 19, 19, 20, 21, 22, 23, 25, 26, 28 }, aid2 { 18, 27, 13, 20, 21, 23, 22, 26, 25, 28, 27, 29, 29 } } } } } }, 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 { 514, 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 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 '00000371E07B38000000000000000000000000000000000000003C58 9100000000000001C000001E00100000000C1CE19A063DF693C81400A802377774008288293522 2009D8213F6CD88F2672C4BD9B873928ECD413DAE9A79440000A00000000000010000000000000 002000000000000000'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-morpholino-N-[2-(tetrahydropyran-2-ylmethoxy)phenyl]pyri dine-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-(4-morpholinyl)-N-[2-(2-oxanylmethoxy)phenyl]-4-pyridine carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-morpholin-4-yl-N-[2-(oxan-2-ylmethoxy)phenyl]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-morpholin-4-yl-N-[2-(oxan-2-ylmethoxy)phenyl]pyridine-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-morpholin-4-yl-N-[2-(oxan-2-ylmethoxy)phenyl]pyridine-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-morpholino-N-[2-(tetrahydropyran-2-ylmethoxy)phenyl]ison icotinamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H27N3O4/c26-22(17-8-9-23-21(15-17)25-10-13-27- 14-11-25)24-19-6-1-2-7-20(19)29-16-18-5-3-4-12-28-18/h1-2,6-9,15,18H,3-5,10-14 ,16H2,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LUAUKCZNLZRWHG-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 { 25, 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 "397.20015635" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H27N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCOC(C1)COC2=CC=CC=C2NC(=O)C3=CC(=NC=C3)N4CCOCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCOC(C1)COC2=CC=CC=C2NC(=O)C3=CC(=NC=C3)N4CCOCC4" }, { 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 { 729, 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 "397.20015635" } }, count { heavy-atom 29, 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 } } }