54689174 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 16 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 2 2 3 4 4 4 5 5 6 6 6 7 8 9 9 11 11 12 13 14 14 14 15 16 17 17 17 8 10 12 27 15 7 15 18 10 13 7 9 10 8 12 11 14 13 19 16 17 20 21 22 16 23 24 25 26 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 2 1 1 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 5.5047 7.6271 8.3764 6.6897 3.6803 5.0047 6.0047 6.3137 4.3197 4.6957 3.2992 7.3291 2.9773 4.6397 7.7102 8.0321 2 6.4913 2.8861 4.0523 4.8381 5.2271 8.638 2.1312 1.394 1.8688 8.232 1.268 1.8671 -1.5926 -1.0556 0.9125 -0.2708 -0.2708 0.6802 -1.0556 0.6802 -0.8468 0.9125 0.1438 -2.003 -0.8468 0.1438 0.3555 -1.643 -1.3092 -2.2014 -2.5904 -1.8046 0.275 0.9614 0.4867 -0.2505 2.003 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 6 6 7 8 9 11 12 15 8 10 7 15 10 13 7 9 10 8 12 11 13 16 16 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 385 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330004000000000000000000000000001200000002C400000000000005801F800001E04100800000C0C81DE0032C1D2C81208AC032572540083D0A0612A38009834306CD8082662E0D1D184740C66D401E8D90790D0B20E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 11,13-dimethyl-6-oxidanyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-11,13-dimethyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H10N2O2S/c1-5-3-6(2)13-12-9(5)10-11(17-12)7(15)4-8(16)14-10/h3-4H,1-2H3,(H2,14,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 XAGRKPWOKCOLSZ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.04629874 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H10N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC2=C1C3=C(S2)C(=CC(=O)N3)O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC(=NC2=C1C3=C(S2)C(=CC(=O)N3)O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 246.04629874 17 0 0 0 0 0 0 0 1 63