PC-Compounds ::= { { id { id cid 42627986 }, 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 }, element { s, f, o, o, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31 }, aid2 { 3, 4, 7, 8, 27, 17, 29, 17, 12, 13, 9, 33, 10, 11, 32, 12, 17, 14, 15, 34, 18, 35, 36, 16, 37, 20, 38, 19, 21, 23, 24, 20, 22, 39, 25, 40, 26, 43, 27, 41, 28, 42, 26, 44, 45, 30, 30, 46, 31, 47, 48, 49, 50, 51, 52 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 8, top 10, bottom 11, below 32, 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 }, conformers { { x { { 63301, 10, -4 }, { 2866, 10, -3 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106882, 10, -4 }, { 106882, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 115942, 10, -4 }, { 115942, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 49272, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 10681, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 10681, 10, -3 }, { 1213, 10, -2 }, { 1213, 10, -2 }, { 14631, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 14631, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 } }, y { { -2067, 10, -3 }, { 933, 10, -3 }, { -2933, 10, -3 }, { -2933, 10, -3 }, { 1433, 10, -3 }, { 1433, 10, -3 }, { -1567, 10, -3 }, { -1567, 10, -3 }, { -567, 10, -3 }, { -67, 10, -3 }, { -67, 10, -3 }, { -567, 10, -3 }, { -2067, 10, -3 }, { -567, 10, -3 }, { 933, 10, -3 }, { -67, 10, -3 }, { 933, 10, -3 }, { -1567, 10, -3 }, { 933, 10, -3 }, { 1433, 10, -3 }, { -6016, 10, -4 }, { 14677, 10, -4 }, { -567, 10, -3 }, { -2067, 10, -3 }, { -878, 10, -4 }, { 9538, 10, -4 }, { -67, 10, -3 }, { -1567, 10, -3 }, { 2433, 10, -3 }, { -567, 10, -3 }, { 2933, 10, -3 }, { -877, 10, -3 }, { -1877, 10, -3 }, { -257, 10, -3 }, { -25419, 10, -4 }, { -25419, 10, -4 }, { -1187, 10, -3 }, { 1243, 10, -3 }, { 2053, 10, -3 }, { -12216, 10, -4 }, { -257, 10, -3 }, { -2687, 10, -3 }, { 20876, 10, -4 }, { -3999, 10, -4 }, { 12659, 10, -4 }, { -1877, 10, -3 }, { 23253, 10, -4 }, { 30156, 10, -4 }, { -257, 10, -3 }, { 347, 10, -2 }, { 3243, 10, -3 }, { 23961, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 11, 11, 14, 15, 16, 16, 18, 18, 19, 19, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 11, 14, 15, 16, 20, 19, 21, 23, 24, 20, 22, 25, 26, 27, 28, 26, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 781, 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 7 }, { 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 '00000371E07B39004000000000000000000000000000000000003060 C1000000000000C15400001F00104000000C28E1980E3208C2400400880220D648308200002000 000888810804C808243A80B11186200866800008A8C798C8E08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-[(3-fluorophenyl)methyl]-3-(2-naphthyl)-1,1-dioxo-2,3-dihydro-1,2,6-thiadia zine-4-carboxylate" }, { 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 "6-[(3-fluorophenyl)methyl]-3-(2-naphthalenyl)-1,1-dioxo-2, 3-dihydro-1,2,6-thiadiazine-4-carboxylic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thia diazine-4-carboxylate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-dioxo-2,3-dihydro-1,2,6-thia diazine-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 6-[(3-fluorophenyl)methyl]-3-naphthalen-2-yl-1,1-bis(oxidanylidene)-2,3-dihyd ro-1,2,6-thiadiazine-4-carboxylate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-fluorobenzyl)-1,1-diketo-3-(2-naphthyl)-2,3-dihydro-1 ,2,6-thiadiazine-4-carboxylic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H21FN2O4S/c1-2-30-23(27)21-15-26(14-16-6-5-9-2 0(24)12-16)31(28,29)25-22(21)19-11-10-17-7-3-4-8-18(17)13-19/h3-13,15,22,25H,2 ,14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OZLPRNGNHWYVRI-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 { 37, 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 "440.12060649" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H21FN2O4S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "440.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CN(S(=O)(=O)NC1C2=CC3=CC=CC=C3C=C2)CC4=CC(=CC=C 4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)C1=CN(S(=O)(=O)NC1C2=CC3=CC=CC=C3C=C2)CC4=CC(=CC=C 4)F" }, { 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 { 841, 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 "440.12060649" } }, count { heavy-atom 31, 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 } } }