15051730 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 8 8 8 8 8 7 7 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 18 19 20 7 10 10 29 15 32 16 33 20 8 9 23 11 14 9 10 21 11 22 12 24 25 13 15 26 14 16 17 27 28 19 18 30 19 20 31 34 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 8 6 9 10 21 3 1 9 6 8 11 22 3 1 10 1 2 8 12 3 1 12 10 13 15 26 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 30 31 32 33 34 3.989 4.208 6.6818 7.8894 9.4449 2.3467 4.7256 3.2458 2.4167 4.4668 2.6924 5.7385 6.5156 6.1573 5.7908 7.5418 6.8002 7.8303 8.2035 8.4566 3.5621 1.8062 2 2.6873 2.0781 6.3049 5.1754 5.6095 4.6464 6.5714 8.8155 6.7143 8.5006 8.2322 1.9866 -0.9279 -2.2092 -1.2437 2.0978 -1.2664 1.004 -0.8276 -0.2684 0.0381 0.6929 -0.7566 -0.1273 0.8063 -1.7552 -0.306 1.6258 1.4708 0.4984 2.2504 -1.3608 -0.1607 -1.7804 1.3128 0.7766 -1.0088 -1.6796 -2.3481 -1.3663 2.202 0.399 -2.8284 -1.3478 2.8284 3 3 3 3 8 8 8 8 8 8 8 9 10 12 13 13 14 16 17 18 6 11 2 15 14 16 17 19 18 19 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 435 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07338000000000000000000000016000000000000003C5880000580160000B10000001E00140800000D2CE1980630CE82D0020088022C52C0008200002522002088810E6CC80A7632C2D59394710867D019D8D987FED8F38EC0000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carboxaldehyde IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.0<SUP>2,7</SUP>.0<SUP>10,12</SUP>]tetradeca-2(7),3,5-triene-4-carbaldehyde IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,9-dihydroxy-8-(hydroxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 8-(hydroxymethyl)-6,9-bis(oxidanyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,9-dihydroxy-8-methylol-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-4-carbaldehyde InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H14N2O5/c16-4-6-1-9-11(10(18)2-6)7(5-17)13(19)12-8(14-12)3-15(9)20-13/h1-2,4,7-8,12,14,17-19H,3,5H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MJAZCNBUYUDLRT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.09027155 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H14N2O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(N2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)CO)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C2C(N2)C3(C(C4=C(N1O3)C=C(C=C4O)C=O)CO)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 278.09027155 20 4 0 4 0 0 0 0 1 -1