54691503 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 8 8 7 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 2 3 3 3 4 4 5 5 6 6 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 17 17 18 18 18 19 11 30 9 4 6 9 5 8 7 12 7 14 15 11 13 10 11 18 16 20 16 21 17 22 19 23 24 19 28 25 26 27 29 1 1 2 1 1 1 2 1 1 1 1 2 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 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 3.6571 2.2298 3.99 4.799 5.608 4.299 5.299 4.7061 3.032 2.9151 3.7578 6.4643 5.6097 3.7643 5.8336 6.4651 4.2782 2 5.3198 7.0059 5.6402 3.1444 6.4536 7.0072 1.75 1.4326 2.25 3.9661 5.6319 3.0917 -2.7739 0.4654 0.2772 -0.3106 0.2772 1.2283 1.2283 -1.348 -0.1317 -1.1668 -1.779 -0.2537 -1.7937 2.1222 2.1222 -1.2613 3.0283 -1.57 3.0283 0.048 -2.4129 2.1151 2.1151 -1.5621 -1.0026 -1.82 -2.1374 3.564 3.564 -3.0283 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 4 5 5 6 6 7 8 8 9 10 12 13 14 15 17 4 6 9 5 8 7 12 7 14 15 11 13 10 11 16 16 17 19 19 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300000000000000000000000000000016000000030608000000000005881FC00001E00000800000C0C819E0032C0F30C1200A80325725400828020212220089821306CD80826E2C0919184700866C401C8D90790C0F00E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-hydroxy-3-methyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10,12,14-heptaen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H11NO2/c1-9-15(18)12-7-4-6-11-10-5-2-3-8-13(10)17(14(11)12)16(9)19/h2-8,18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYRAXUKZMBHKNK-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 2021.05.07 249.078978594 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H11NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C2=CC=CC3=C2N(C1=O)C4=CC=CC=C34)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 42.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.078978594 19 0 0 0 0 0 0 0 1 -1