100054 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 8 8 8 7 7 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 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 16 17 9 27 12 15 12 15 25 16 17 7 8 11 12 9 18 19 10 20 21 10 22 23 24 13 14 15 16 17 26 28 29 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 6 7 8 11 12 3 1 9 1 7 10 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 5.7538 6.3981 4.666 5.5321 2 4.666 5.4751 3.857 5.166 4.166 3.8 5.5321 3.8 2.9061 4.666 2.9061 2 6.0414 5.785 3.547 3.2906 4.7801 3.5596 4.2308 6.069 2.9132 5.5016 2.9132 1.4643 -2.3907 -0.0429 2.9571 1.4571 1.4779 -0.0429 -0.6307 -0.6307 -1.5817 -1.5817 0.4571 0.4571 1.4571 -0.0775 1.9571 1.9918 0.4363 -0.8828 -0.0937 -0.0937 -0.8828 -2.3391 -1.7106 -2.1983 1.7671 -0.6975 -2.9571 2.6117 0.1242 8 8 3 3 8 8 8 8 5 5 6 9 11 11 13 14 16 17 11 22 13 14 16 17 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 371 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07330000000000000000000000000000001800000002C5800000000000000B18000001E00100800000E14E19A063C8092C81200A8023177540082802035022008D8213864D808307AC0D491846188648420C8C9C7BADFF2CF80000000000000000000000000000000800000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3'-hydroxyspiro[2,7-naphthyridine-4,1'-cyclopentane]-1,3-dione IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3'-hydroxyspiro[2,7-naphthyridine-4,1'-cyclopentane]-1,3-dione IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3'-hydroxyspiro[2,7-naphthyridine-4,1'-cyclopentane]-1,3-dione IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3'-oxidanylspiro[2,7-naphthyridine-4,1'-cyclopentane]-1,3-dione IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3'-hydroxyspiro[2,7-naphthyridine-4,1'-cyclopentane]-1,3-quinone InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C12H12N2O3/c15-7-1-3-12(5-7)9-2-4-13-6-8(9)10(16)14-11(12)17/h2,4,6-7,15H,1,3,5H2,(H,14,16,17) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 UETOAKFPMASNTK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 -0.3 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 232.084792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C12H12N2O3 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 232.23528 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC2(CC1O)C3=C(C=NC=C3)C(=O)NC2=O SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CC2(CC1O)C3=C(C=NC=C3)C(=O)NC2=O Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 79.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 232.084792 17 2 0 2 0 0 0 0 1 3