54705718 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 34 35 36 37 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 1 1 1 1 1 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 12 13 14 14 15 15 17 17 18 19 19 19 20 20 20 13 16 37 4 8 13 5 6 7 9 10 21 22 11 23 24 9 12 15 11 25 26 27 28 16 17 14 16 19 18 29 18 30 31 20 32 33 34 35 36 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 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 28 29 30 31 32 33 34 35 36 37 3.0366 4.4638 4.7967 5.1057 6.1057 4.5711 6.6404 5.6057 6.4147 5.0849 6.1265 5.5128 3.8387 3.7218 7.271 4.5646 6.4165 7.2719 2.8068 2 4.0921 4.1013 7.1102 7.1194 5.191 4.5012 6.7102 6.0204 7.8127 6.447 7.814 2.3591 3.1515 2.3664 1.4998 1.6336 3.8984 0.4654 -2.7739 0.2772 1.2283 1.2283 2.1222 2.1222 -0.3106 0.2772 3.0283 3.0283 -1.348 -0.1317 -1.1668 -0.2537 -1.779 -1.7937 -1.2613 -1.57 -0.9791 2.5159 1.7176 1.7176 2.5159 3.6392 3.2374 3.2374 3.6392 0.048 -2.4129 -1.5621 -1.999 -2.0853 -0.4789 -0.6127 -1.4793 -3.0283 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 3 4 5 8 8 9 12 12 13 14 15 17 4 8 13 5 9 9 12 15 16 17 14 16 18 18 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 470 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300000000000000000000000000000016000000030608000000000005881F000001E00000800000C0C819E0032C0F30C1200A80325725400828020212020089821304CD80826F2C0919184700866C401C8D90790C0F00E80000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.0<SUP>5,16</SUP>.0<SUP>10,15</SUP>]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-oxidanyl-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-ethyl-4-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5,7,9(16),10(15)-pentaen-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17NO2/c1-2-10-16(19)13-8-5-7-12-11-6-3-4-9-14(11)18(15(12)13)17(10)20/h5,7-8,19H,2-4,6,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HXBVHLDFDQAYNY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.125928785 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17NO2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 267.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CCCC4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C2=CC=CC3=C2N(C1=O)C4=C3CCCC4)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 2021.05.07 267.125928785 20 0 0 0 0 0 0 0 1 -1