PC-Compounds ::= { { id { id cid 661493 }, 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 }, element { cl, cl, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22 }, aid2 { 21, 23, 9, 12, 11, 14, 11, 12, 13, 14, 16, 32, 12, 17, 10, 14, 24, 11, 25, 26, 15, 27, 28, 29, 30, 31, 18, 19, 20, 33, 34, 21, 35, 22, 36, 37, 38, 39, 23, 23, 40 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 14, below 24, 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 }, conformers { { x { { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 4269, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2556, 10, -3 }, { 23291, 10, -4 }, { 3176, 10, -3 }, { 5135, 10, -3 }, { 67287, 10, -4 }, { 59316, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 68862, 10, -4 }, { 77331, 10, -4 }, { 75062, 10, -4 }, { 31951, 10, -4 } }, y { { 35, 10, -1 }, { 45, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 5, 10, -1 }, { -3, 10, 0 }, { 5, 10, -1 }, { -3, 10, 0 }, { -1, 10, 0 }, { -15, 10, -1 }, { -25, 10, -1 }, { -25, 10, -1 }, { -4, 10, 0 }, { 0, 10, 0 }, { -45, 10, -1 }, { 15, 10, -1 }, { -25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { -3, 10, 0 }, { 3, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { -69, 10, -2 }, { -9174, 10, -4 }, { -16077, 10, -4 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { -39631, 10, -4 }, { -481, 10, -2 }, { -50369, 10, -4 }, { 19, 10, -2 }, { -2025, 10, -3 }, { -2025, 10, -3 }, { 169, 10, -2 }, { 169, 10, -2 }, { -35369, 10, -4 }, { -331, 10, -2 }, { -24631, 10, -4 }, { 331, 10, -2 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 16, 16, 18, 19, 21, 22 }, aid2 { 14, 18, 19, 21, 22, 23, 23 } } } } } }, 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 { 489, 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 4 }, { 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 4 }, { 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 '00000371E07330004600000000000000000000000000000000003C40 00000000000000010000001E0610000000080AC5D024B3C083C00008A800255274008210016107 10098A41086688082032E19B91842008609600C8C8071500000000004000020000040000800004 000008000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3,4-dichlorophenyl)-3-ethyl-2-ethylimino-4-oxo-1,3-thia zinane-6-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 "N-(3,4-dichlorophenyl)-3-ethyl-2-ethylimino-4-oxo-1,3-thia zinane-6-carboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3,4-dichlorophenyl)-3-ethyl-2-ethylimino-4-oxo-1 ,3-thiazinane-6-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3,4-dichlorophenyl)-3-ethyl-2-ethylimino-4-oxo-1,3-thia zinane-6-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3,4-dichlorophenyl)-3-ethyl-2-ethylimino-4-oxidanyliden e-1,3-thiazinane-6-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-(3,4-dichlorophenyl)-3-ethyl-2-ethylimino-4-keto-1,3-thi azinane-6-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C15H17Cl2N3O2S/c1-3-18-15-20(4-2)13(21)8-12(23-15 )14(22)19-9-5-6-10(16)11(17)7-9/h5-7,12H,3-4,8H2,1-2H3,(H,19,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "YVNCHMOXNVRRMX-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 { 32, 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 "373.0418534" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C15H17Cl2N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN=C1N(C(=O)CC(S1)C(=O)NC2=CC(=C(C=C2)Cl)Cl)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCN=C1N(C(=O)CC(S1)C(=O)NC2=CC(=C(C=C2)Cl)Cl)CC" }, { 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 { 871, 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 "373.0418534" } }, count { heavy-atom 23, 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 } } }