54679649 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 8 8 8 7 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 2 3 4 4 4 5 5 6 6 7 7 8 9 9 10 11 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 11 29 10 20 5 7 10 6 9 8 13 8 15 16 11 14 12 12 20 17 22 17 23 18 24 19 25 26 19 27 28 21 30 31 32 1 1 2 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 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 4.4638 3.0366 2 4.7967 5.6057 6.4147 5.1057 6.1057 5.5128 3.8387 4.5646 3.7218 7.271 6.4165 4.5711 6.6404 7.2719 5.0849 6.1265 2.8068 2.6984 7.8127 6.447 3.9511 7.2604 7.814 4.7728 6.4386 4.9668 2.082 2.6312 3.3147 -2.7199 0.5195 -0.925 0.3313 -0.2565 0.3313 1.2824 1.2824 -1.294 -0.0776 -1.725 -1.1127 -0.1997 -1.7396 2.1763 2.1763 -1.2072 3.0824 3.0824 -1.5159 -2.51 0.1021 -2.3589 2.1691 2.1691 -1.5081 3.6181 3.6181 -3.0824 -2.4428 -3.1264 -2.5772 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 4 5 5 6 6 7 7 8 9 9 10 11 13 14 15 16 18 5 7 10 6 9 8 13 8 15 16 11 14 12 12 17 17 18 19 19 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 538 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300000000000000000000000000000016000000030608000000000005881FC00001E00000800000C0C819E0032C0F30C1200A803A5725400828020212220089821306CD80826FAC8919184700866C401C8D90790C0F00E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-acetyl-4-hydroxy-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 3-acetyl-4-hydroxy-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 3-acetyl-4-hydroxy-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 3-acetyl-4-hydroxy-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-ethanoyl-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 3-acetyl-4-hydroxy-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/C17H11NO3/c1-9(19)14-16(20)12-7-4-6-11-10-5-2-3-8-13(10)18(15(11)12)17(14)21/h2-8,20H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFPLORGHQILCHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.07389321 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11NO3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)C1=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 CC(=O)C1=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 59.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 277.07389321 21 0 0 0 0 0 0 0 1 -1