67895822 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 8 8 8 7 6 6 6 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 1 2 2 3 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 21 21 22 22 23 23 23 24 24 25 13 23 26 43 26 20 24 6 7 9 8 11 10 27 28 9 12 29 14 15 13 30 16 31 16 18 32 19 33 34 18 19 20 35 36 21 22 26 25 37 40 41 42 25 38 39 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 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 2.866 10.8598 9.6326 11.7495 6.4724 5.4641 7.178 5.4641 6.4724 8.1445 4.5981 4.5981 3.732 8.8501 8.4053 3.732 10.0774 9.8166 9.3718 11.0439 11.3047 12.2711 2 12.716 12.9768 10.599 7.4389 6.6694 6.9099 4.5981 4.5981 8.6884 7.9678 3.1951 10.2541 9.5334 12.4328 13.1535 13.576 1.69 1.4631 2.31 10.4223 1.6144 -1.8396 -0.6173 1.5084 1.1186 1.1144 1.8271 0.1144 0.1103 1.5703 1.6144 -0.3856 1.1144 2.2788 0.6049 0.1144 1.0566 2.022 0.3481 0.7998 -0.1656 -0.4224 1.1144 1.2515 0.2861 -0.8742 2.3896 2.1817 -0.329 2.2344 -1.0056 2.8774 0.1656 -0.1956 2.4613 -0.2505 -1.021 1.6908 0.1269 1.6514 0.8044 0.5775 -2.2788 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 8 10 10 11 12 13 14 15 17 17 20 21 22 24 20 24 8 11 12 14 15 13 16 16 18 19 18 19 21 22 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 692 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30000000000000000000000000004000000000003C408000000010000001C000001E00000800000C0CC19E063E8892081600A80334F74C0082882035222008D821386CD80826FAC0B59184718866C001C8F9C798D9E28E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]phenyl]pyridine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]phenyl]-3-pyridinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]phenyl]pyridine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]phenyl]pyridine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]phenyl]pyridine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[4-[(4-methoxy-7-bicyclo[4.2.0]octa-1(8),2,4,6-tetraenyl)methyl]phenyl]nicotinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17NO3/c1-26-18-9-8-16-12-17(20(16)13-18)11-14-4-6-15(7-5-14)21-19(22(24)25)3-2-10-23-21/h2-10,12-13H,11H2,1H3,(H,24,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 TZYXYOYJGZIKOT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.12084340 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C2C=C1)CC3=CC=C(C=C3)C4=C(C=CC=N4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC2=C(C=C2C=C1)CC3=CC=C(C=C3)C4=C(C=CC=N4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 59.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 343.12084340 26 0 0 0 0 0 0 0 1 -1