22518608 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 16 16 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 1 1 1 1 2 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 2 1 1 2 1 1 1 1 2 1 1 1 5 255 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 5.4641 3.6845 4.5981 7.1962 3.732 6.3301 7.1962 8.9561 8.9561 4.5981 5.4641 6.3301 7.1962 4.5981 8.0622 8.0622 4.4936 5.4641 3.5154 3.0154 4.5981 3.732 9.8622 9.8622 3.732 2.866 2.866 2 2 5.0656 5.8626 4.9543 6.0747 5.6762 3.2632 2.3988 5.135 10.3979 10.3979 2.866 2.866 1.4631 1.4631 -0.75 -2.6567 3.75 -3.75 0.25 -2.25 -0.75 -2.7847 -0.7153 1.75 -2.75 -1.25 -2.75 -2.25 -2.25 -1.25 -1.2555 0.25 -1.0476 -1.9136 0.75 2.25 -2.2708 -1.2292 3.25 1.75 3.75 2.25 3.25 -3.225 -3.225 -0.8406 0.1423 0.8326 -0.4812 -1.9784 2.06 -2.5829 -0.9171 1.13 4.37 1.94 3.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 8 9 9 13 14 15 17 19 22 22 23 25 26 27 28 14 20 12 13 12 16 15 23 16 24 15 17 16 19 20 25 26 24 27 28 29 29 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 652 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07BB1006000000000000000000000000001200000003C408000000000000081F000001F04100000000808C5D60CBDF193C81008AC01377774008390AD771A3049D819B874C888606AE0D9B1942088609602E8C8671000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[4-oxo-3-(2-thienylmethyl)pteridin-2-yl]sulfanyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-2-pteridinyl]thio]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-fluorophenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[4-oxo-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[4-oxidanylidene-3-(thiophen-2-ylmethyl)pteridin-2-yl]sulfanyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-fluorophenyl)-2-[[4-keto-3-(2-thenyl)pteridin-2-yl]thio]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 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) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FOLVBQULDGLBAB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.05729522 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H14FN5O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)NC(=O)CSC2=NC3=NC=CN=C3C(=O)N2CC4=CC=CS4)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)NC(=O)CSC2=NC3=NC=CN=C3C(=O)N2CC4=CC=CS4)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 427.05729522 29 0 0 0 0 0 0 0 1 -1