5351165 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 8 8 8 7 7 7 7 6 6 6 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 1 1 1 1 1 2 2 3 4 4 5 5 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 17 18 18 19 20 20 20 21 21 22 22 23 23 24 25 25 26 27 29 30 31 31 33 35 35 35 36 36 36 37 37 37 27 35 32 36 24 34 37 28 50 28 29 30 14 17 38 19 21 16 45 46 33 48 49 15 16 18 16 19 17 20 28 24 25 23 39 40 41 22 29 26 30 26 42 27 31 43 44 32 33 34 32 47 34 51 52 53 54 55 56 57 58 59 1 1 1 1 2 1 1 1 1 2 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 13 15 16 18 25 24 2 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 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 11.2748 13.0029 9.9063 2.5369 9.5196 7.7876 4.269 4.269 7.7953 6.029 8.6709 2.5369 9.5312 7.7991 9.5273 8.6671 8.6594 10.3991 6.935 10.3914 5.135 5.135 6.935 10.403 11.2632 6.029 11.2709 8.6555 4.269 4.269 12.1311 12.135 3.403 3.403 12.1427 13.867 2.5369 7.2571 10.0793 10.9271 10.7035 7.4708 11.2608 6.0218 8.1352 8.983 12.6669 2 2.5369 9.5172 12.4506 12.6808 11.8348 13.555 14.4028 14.1791 3.1569 2.5369 1.9169 3.0583 2.0516 2.4296 2.0958 -2.935 -2.9283 -0.9042 3.0958 -0.9283 0.0612 1.5683 0.0958 0.065 0.0717 -0.935 0.5683 -1.4316 0.5617 0.575 -1.4383 0.5958 1.5958 1.6166 1.5617 0.0583 2.1305 2.0583 -2.4316 0.0958 2.0958 0.555 1.555 0.5958 1.5958 3.555 1.5483 3.0958 -1.2362 -1.9741 -1.7504 -0.9026 1.9287 -0.5617 2.7504 1.8804 2.1041 0.2429 0.4058 -0.5242 -3.555 3.0168 3.8629 4.0931 1.0126 1.2362 2.084 3.0958 3.7158 3.0958 8 8 8 8 8 8 10 10 19 21 22 23 19 21 23 22 26 26 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 1310 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BBC000000000000000000000000000000000000002C4081000000000000818000001E00100800000C0C819E02328892C81600A803A4F24C02828820272220089821F064D80A64FAC0F4B594318864C001D8F9C7B9CDA09E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolyl)-4-(4,5-dimethoxy-6-oxo-cyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxo-2-quinolinyl)-4-(4,5-dimethoxy-6-oxo-1-cyclohexa-2,4-dienylidene)-3-methyl-1H-pyridine-2-carboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>Z</I>)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1<I>H</I>-pyridine-2-carboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-5-azanyl-6-[7-azanyl-6-methoxy-5,8-bis(oxidanylidene)quinolin-2-yl]-4-(4,5-dimethoxy-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4Z)-5-amino-6-(7-amino-5,8-diketo-6-methoxy-2-quinolyl)-4-(6-keto-4,5-dimethoxy-cyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C25H22N4O8/c1-9-14(10-6-8-13(35-2)23(36-3)20(10)30)15(26)19(29-17(9)25(33)34)12-7-5-11-18(28-12)22(32)16(27)24(37-4)21(11)31/h5-8,29H,26-27H2,1-4H3,(H,33,34)/b14-10- InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 DLWOTOMWYCRPLK-UVTDQMKNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.14376367 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C25H22N4O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=C(NC(=C(C1=C2C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC\1=C(NC(=C(/C1=C\2/C=CC(=C(C2=O)OC)OC)N)C3=NC4=C(C=C3)C(=O)C(=C(C4=O)N)OC)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 193 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.14376367 37 0 0 0 1 1 0 0 1 -1