PC-Compound ::= { id { id cid 2824633 }, 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 { s, o, o, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 19, 19, 19 }, aid2 { 18, 6, 7, 18, 19, 8, 9, 10, 17, 18, 36, 8, 11, 20, 9, 12, 21, 22, 23, 24, 25, 13, 14, 26, 30, 31, 27, 28, 29, 15, 32, 16, 33, 17, 34, 17, 35, 37, 38, 39 }, order { 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, single, single, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 2, top 8, bottom 11, below 20, parity any, type tetrahedral }, tetrahedral { center 7, above 2, top 9, bottom 12, below 21, 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 }, conformers { { x { { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 231, 10, -2 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -2, 10, 0 }, { 4, 10, 0 }, { -35, 10, -1 }, { 2, 10, 0 }, { -2, 10, 0 }, { 35, 10, -1 }, { 35, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 1, 10, 0 }, { 4, 10, 0 }, { 4, 10, 0 }, { 5, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { 412, 10, -2 }, { 412, 10, -2 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 45369, 10, -4 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { 431, 10, -2 }, { 34631, 10, -4 }, { 81, 10, -2 }, { 81, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { -231, 10, -2 }, { -34631, 10, -4 }, { -431, 10, -2 }, { -45369, 10, -4 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 10, 10, 13, 14, 15, 16 }, aid2 { 11, 12, 13, 14, 15, 16, 17, 17 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 296, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07330004000000000000000000000000000000000003C4000 000000000000010000001E0410000000081CE1900632C083C00400840024424000820000210209 0888000864890A2022C09191872008609000D8C807100000000000800000000000000100000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "O-methyl N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]carbamothioate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[4-(2,6-dimethyl-4-morpholinyl)phenyl]carbamothioic acid O-methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "O-methyl N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]carbamothioate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "O-methyl N-[4-(2,6-dimethylmorpholin-4-yl)phenyl]carbamothioate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[4-(2,6-dimethylmorpholino)phenyl]thiocarbamic acid O-methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C14H20N2O2S/c1-10-8-16(9-11(2)18-10)13-6-4-12(5-7-1 3)15-14(19)17-3/h4-7,10-11H,8-9H2,1-3H3,(H,15,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "ULYNWOLMGAATCZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 27, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 280124549, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C14H20N2O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 2803858, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1CN(CC(O1)C)C2=CC=C(C=C2)NC(=S)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1CN(CC(O1)C)C2=CC=C(C=C2)NC(=S)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 658, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 280124549, 10, -6 } } }, count { heavy-atom 19, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }