PC-Compounds ::= { { id { id cid 54715940 }, 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 }, element { cl, cl, o, o, o, 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 }, charge { { aid 6, value 1 } } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 22, 26, 12, 13, 15, 19, 47, 8, 9, 10, 27, 14, 15, 16, 11, 28, 29, 12, 30, 31, 13, 32, 33, 14, 34, 35, 36, 37, 38, 39, 40, 41, 17, 20, 42, 18, 19, 21, 43, 44, 20, 45, 22, 23, 24, 25, 46, 26, 48, 26, 49 }, order { 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, single, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 91962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 76962, 10, -4 }, { 76962, 10, -4 }, { 63301, 10, -4 }, { 86962, 10, -4 }, { 86962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 71135, 10, -4 }, { 78038, 10, -4 }, { 78038, 10, -4 }, { 71135, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 85885, 10, -4 }, { 92788, 10, -4 }, { 92788, 10, -4 }, { 85885, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 68671, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 } }, y { { 1933, 10, -3 }, { 4933, 10, -3 }, { -4067, 10, -3 }, { -1067, 10, -3 }, { 1933, 10, -3 }, { -4067, 10, -3 }, { -1067, 10, -3 }, { -3567, 10, -3 }, { -4933, 10, -3 }, { -3201, 10, -3 }, { -2567, 10, -3 }, { -4933, 10, -3 }, { -3201, 10, -3 }, { -2067, 10, -3 }, { -567, 10, -3 }, { -567, 10, -3 }, { 433, 10, -3 }, { 933, 10, -3 }, { 933, 10, -3 }, { 433, 10, -3 }, { 1933, 10, -3 }, { 2433, 10, -3 }, { 2433, 10, -3 }, { 3433, 10, -3 }, { 3433, 10, -3 }, { 3933, 10, -3 }, { -4567, 10, -3 }, { -34593, 10, -4 }, { -41496, 10, -4 }, { -51451, 10, -4 }, { -55436, 10, -4 }, { -25904, 10, -4 }, { -29889, 10, -4 }, { -26747, 10, -4 }, { -19844, 10, -4 }, { -55436, 10, -4 }, { -51451, 10, -4 }, { -29889, 10, -4 }, { -25904, 10, -4 }, { -19593, 10, -4 }, { -26496, 10, -4 }, { -877, 10, -3 }, { 10407, 10, -4 }, { 3504, 10, -4 }, { 743, 10, -3 }, { 2123, 10, -3 }, { 2243, 10, -3 }, { 3743, 10, -3 }, { 3743, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 15, 16, 17, 19, 21, 21, 22, 23, 24, 25 }, aid2 { 15, 16, 17, 20, 19, 20, 22, 23, 24, 25, 26, 26 } } } } } }, charge 1, 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 { 561, 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 3 }, { 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 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 '00000371E07B30000600000000000000000000000000000000003C40 80000000000000010000001E02100800000C06E19826300083C006008802215650008200002027 000888810802C80A243281D3108720002096009899071888808E04000000008100000800000001 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4- ium-4-ylpropyl)pyridin-2-one" }, { 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 "3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-[3-(4-morpholin -4-iumyl)propyl]-2-pyridinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4- ium-4-ylpropyl)pyridin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2,4-dichlorophenyl)methyl]-4-hydroxy-1-(3-morpholin-4- ium-4-ylpropyl)pyridin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-[(2,4-dichlorophenyl)methyl]-1-(3-morpholin-4-ium-4-ylpr opyl)-4-oxidanyl-pyridin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-(2,4-dichlorobenzyl)-4-hydroxy-1-(3-morpholin-4-ium-4-yl propyl)-2-pyridone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H22Cl2N2O3/c20-15-3-2-14(17(21)13-15)12-16-18( 24)4-7-23(19(16)25)6-1-5-22-8-10-26-11-9-22/h2-4,7,13,24H,1,5-6,8-12H2/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "ATNJFVDMOXMPJG-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "397.1085730" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H23Cl2N2O3+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "398.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COCC[NH+]1CCCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1COCC[NH+]1CCCN2C=CC(=C(C2=O)CC3=C(C=C(C=C3)Cl)Cl)O" }, { 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 { 542, 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 "397.1085730" } }, count { heavy-atom 26, 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 } } }