2869196 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 8 8 8 7 7 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 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 15 15 16 16 17 17 18 14 31 14 19 8 12 26 19 32 33 7 8 9 20 10 11 21 14 22 13 23 24 12 15 13 25 16 27 17 28 18 19 18 29 30 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 6 7 8 9 20 3 1 7 6 10 11 21 3 1 8 4 6 14 22 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 3.5298 5.2619 7.0205 5.2619 7.9038 3.5298 3.5298 4.3958 2.5836 4.3958 2.5836 5.2619 2 4.3958 4.3798 6.1719 5.2778 6.1799 7.0321 3.4642 3.4642 4.9328 2.0462 2.8346 2.391 5.7988 1.38 3.8393 5.2754 6.718 3.5298 8.4371 7.911 -2.2246 -2.2246 -0.2277 -0.2246 1.2622 -0.2246 0.7754 -0.7246 -0.5294 1.2754 1.0801 0.7754 0.2754 -1.7246 2.3169 1.2822 2.8446 2.3238 0.7722 -0.8412 1.3919 -1.0346 -0.8386 -1.0963 1.6694 -0.5346 0.2754 2.6206 3.4646 2.6317 -2.8446 0.946 1.8822 3 3 3 8 8 8 8 8 8 6 7 8 10 10 12 15 16 17 9 11 14 12 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 434 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07330000000000000000000000000000001000000003C4000000000000040B10000001E00100800000D28C1980430C882C00200880225D258008200002500000888818844C80A203AC0D5B1846188649000D8C9C798C8F08E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-carbamoyl-3<I>a</I>,4,5,9<I>b</I>-tetrahydro-3<I>H</I>-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-aminocarbonyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-carbamoyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H14N2O3/c15-13(17)10-6-2-4-8-7-3-1-5-9(7)12(14(18)19)16-11(8)10/h1-4,6-7,9,12,16H,5H2,(H2,15,17)(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SFECPFRNSUQPBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.10044231 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CC2C1C(NC3=C2C=CC=C3C(=O)N)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C=CC2C1C(NC3=C2C=CC=C3C(=O)N)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 258.10044231 19 3 0 3 0 0 0 0 1 -1