54678486 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 8 8 8 8 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 7 8 8 9 10 10 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 11 15 9 38 11 12 6 7 8 24 9 11 12 25 26 13 14 10 15 16 20 17 27 18 28 19 22 29 21 30 21 31 23 32 33 34 35 36 23 37 39 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 5 6 7 8 24 3 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 4.666 4.666 6.3981 8.1301 6.3981 5.5321 6.3981 7.2641 4.666 3.8 5.5321 7.2641 8.1301 7.2641 3.8 2.9061 8.9962 8.1301 2.9061 7.2641 8.9962 2 2 6.935 6.186 5.7875 8.1301 6.7272 2.9132 9.5331 8.1301 2.9132 7.8841 7.2641 6.6441 9.5331 1.4643 4.1291 1.4643 -2.2327 0.7673 -2.2327 0.7673 -0.2327 -0.7327 0.7673 -0.7327 -0.2327 -0.7327 -1.7327 1.2673 -0.2327 -1.7327 -1.7327 -0.198 -0.7327 -2.2327 -2.2673 2.2673 -1.7327 -0.7119 -1.7535 0.0773 1.3499 0.6597 0.3873 -2.0427 0.422 -0.4227 -2.8527 -2.8873 2.2673 2.8873 2.2673 -2.0427 -0.3998 1.0773 -2.0656 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 6 6 8 8 9 10 10 13 14 15 16 17 18 19 22 11 15 7 9 11 13 14 10 15 16 17 18 19 22 21 21 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 502 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E0783800000000000000000000000000000000000000306080000000000000814000001A00000800000D04809800320E800006008802A0D208000208002020000888010608C80C273284311A827A20A5C01108B90788CEE0AE80000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-oxidanyl-3-(3-oxidanylidene-1-phenyl-butyl)chromen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 warfarin InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PJVWKTKQMONHTI-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.10485899 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C19H16O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 63.6 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 308.10485899 23 1 0 1 0 0 0 0 1 -1