PC-Compounds ::= { { id { id cid 16194431 }, 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, s, o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 15, 15, 16, 16, 17, 18, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 25, 26 }, aid2 { 24, 14, 17, 19, 9, 13, 16, 6, 12, 14, 17, 14, 19, 12, 40, 11, 15, 11, 12, 19, 27, 21, 22, 18, 28, 18, 29, 20, 30, 23, 31, 32, 24, 33, 25, 34, 35, 36, 37, 26, 26, 38, 39 }, order { single, single, single, double, single, single, single, single, single, single, double, double, single, double, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { planar { left 10, ltop 12, lbottom 19, right 11, rtop 9, rbottom 27, parity same, type planar } }, 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 { { 2, 10, 0 }, { 97417, 10, -4 }, { 61974, 10, -4 }, { 53884, 10, -4 }, { 87955, 10, -4 }, { 97417, 10, -4 }, { 79295, 10, -4 }, { 79295, 10, -4 }, { 61974, 10, -4 }, { 70634, 10, -4 }, { 61974, 10, -4 }, { 79295, 10, -4 }, { 44374, 10, -4 }, { 87955, 10, -4 }, { 70064, 10, -4 }, { 56974, 10, -4 }, { 103253, 10, -4 }, { 66974, 10, -4 }, { 70634, 10, -4 }, { 113253, 10, -4 }, { 36942, 10, -4 }, { 42294, 10, -4 }, { 118253, 10, -4 }, { 27431, 10, -4 }, { 32784, 10, -4 }, { 25352, 10, -4 }, { 56605, 10, -4 }, { 75961, 10, -4 }, { 5333, 10, -3 }, { 70618, 10, -4 }, { 119079, 10, -4 }, { 112177, 10, -4 }, { 38231, 10, -4 }, { 46902, 10, -4 }, { 112884, 10, -4 }, { 121353, 10, -4 }, { 123623, 10, -4 }, { 31495, 10, -4 }, { 19456, 10, -4 }, { 84664, 10, -4 } }, y { { 20386, 10, -4 }, { -20742, 10, -4 }, { -22694, 10, -4 }, { 13184, 10, -4 }, { -7694, 10, -4 }, { -4647, 10, -4 }, { -22694, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { -7694, 10, -4 }, { -2694, 10, -4 }, { -2694, 10, -4 }, { 10094, 10, -4 }, { -17694, 10, -4 }, { 13184, 10, -4 }, { 22694, 10, -4 }, { -12694, 10, -4 }, { 22694, 10, -4 }, { -17694, 10, -4 }, { -12694, 10, -4 }, { 16785, 10, -4 }, { 312, 10, -4 }, { -21354, 10, -4 }, { 13695, 10, -4 }, { -2778, 10, -4 }, { 3913, 10, -4 }, { -5794, 10, -4 }, { 11268, 10, -4 }, { 2771, 10, -3 }, { 2771, 10, -3 }, { -10574, 10, -4 }, { -6588, 10, -4 }, { 22849, 10, -4 }, { -3837, 10, -4 }, { -24454, 10, -4 }, { -26724, 10, -4 }, { -18254, 10, -4 }, { -8843, 10, -4 }, { 1997, 10, -4 }, { 10406, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 9, 13, 13, 15, 16, 21, 22, 24, 25 }, aid2 { 9, 16, 15, 21, 22, 18, 18, 24, 25, 26, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 718, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371C07BA0004400000000000000000000000001620000003040 0000000000004001C000001E06180000000C0AC1D6243FC0934C1008A80337777400929021F107 3019D8213866D80820EAE1DB91842008608800C8C9871000000000000000020000000000000004 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylene]-2-ethyl- 5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6E)-6-[[1-(3-chlorophenyl)-2-pyrrolyl]methylidene]-2-ethy l-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene] -2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylidene]-2-ethy l-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6E)-5-azanylidene-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methy lidene]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "(6E)-6-[[1-(3-chlorophenyl)pyrrol-2-yl]methylene]-2-ethyl- 5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H14ClN5OS/c1-2-15-22-24-16(20)14(17(25)21-18(2 4)26-15)10-13-7-4-8-23(13)12-6-3-5-11(19)9-12/h3-10,20H,2H2,1H3/b14-10+,20-16?" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NHFMGIPPTRQBJU-NIIVYLOLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "383.0607590" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H14ClN5OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "383.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=NN2C(=N)C(=CC3=CC=CN3C4=CC(=CC=C4)Cl)C(=O)N=C2S1" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=NN2C(=N)/C(=C\C3=CC=CN3C4=CC(=CC=C4)Cl)/C(=O)N=C2S1" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 991, 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 "383.0607590" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }