PC-Compounds ::= { { id { id cid 22518608 }, 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 }, element { s, s, f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 15, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 12, 18, 14, 20, 25, 13, 21, 11, 12, 13, 12, 16, 15, 23, 16, 24, 21, 22, 37, 14, 30, 31, 15, 17, 16, 19, 32, 21, 33, 34, 20, 35, 36, 25, 26, 24, 38, 39, 27, 28, 40, 29, 41, 29, 42, 43 }, order { single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 36845, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 44936, 10, -4 }, { 54641, 10, -4 }, { 35154, 10, -4 }, { 30154, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 49543, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 32632, 10, -4 }, { 23988, 10, -4 }, { 5135, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -75, 10, -2 }, { -26567, 10, -4 }, { 375, 10, -2 }, { -375, 10, -2 }, { 25, 10, -2 }, { -225, 10, -2 }, { -75, 10, -2 }, { -27847, 10, -4 }, { -7153, 10, -4 }, { 175, 10, -2 }, { -275, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -125, 10, -2 }, { -12555, 10, -4 }, { 25, 10, -2 }, { -10476, 10, -4 }, { -19136, 10, -4 }, { 75, 10, -2 }, { 225, 10, -2 }, { -22708, 10, -4 }, { -12292, 10, -4 }, { 325, 10, -2 }, { 175, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { -3225, 10, -3 }, { -3225, 10, -3 }, { -8406, 10, -4 }, { 1423, 10, -4 }, { 8326, 10, -4 }, { -4812, 10, -4 }, { -19784, 10, -4 }, { 206, 10, -2 }, { -25829, 10, -4 }, { -9171, 10, -4 }, { 113, 10, -2 }, { 437, 10, -2 }, { 194, 10, -2 }, { 356, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 7, 8, 8, 9, 9, 13, 14, 15, 17, 19, 22, 22, 23, 25, 26, 27, 28 }, aid2 { 14, 20, 12, 13, 12, 16, 15, 23, 16, 24, 15, 17, 16, 19, 20, 25, 26, 24, 27, 28, 29, 29 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 652, 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 8 }, { 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 6 }, { 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 '00000371C07BB1006000000000000000000000000001200000003C40 8000000000000081F000001F04100000000808C5D60CBDF193C81008AC01377774008390AD771A 3049D819B874C888606AE0D9B1942088609602E8C8671000000000000000000000000000000000 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 "N-(2-fluorophenyl)-2-[4-oxo-3-(2-thienylmethyl)pteridin-2- yl]sulfanyl-acetamide" }, { 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 "N-(2-fluorophenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-2-pte ridinyl]thio]acetamide" }, { 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 "N-(2-fluorophenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl) pteridin-2-yl]sulfanylacetamide" }, { 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 "N-(2-fluorophenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridi n-2-yl]sulfanylacetamide" }, { 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 "N-(2-fluorophenyl)-2-[4-oxidanylidene-3-(thiophen-2-ylmeth yl)pteridin-2-yl]sulfanyl-ethanamide" }, { 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 "N-(2-fluorophenyl)-2-[[4-keto-3-(2-thenyl)pteridin-2-yl]th io]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H14FN5O2S2/c20-13-5-1-2-6-14(13)23-15(26)11-29 -19-24-17-16(21-7-8-22-17)18(27)25(19)10-12-4-3-9-28-12/h1-9H,10-11H2,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FOLVBQULDGLBAB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 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 "427.05729522" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H14FN5O2S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)NC(=O)CSC2=NC3=NC=CN=C3C(=O)N2CC4=CC=CS4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)NC(=O)CSC2=NC3=NC=CN=C3C(=O)N2CC4=CC=CS4)F" }, { 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 { 141, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "427.05729522" } }, count { heavy-atom 29, 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 } } }