15051741 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 7 7 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 19 20 20 20 6 9 9 26 15 20 19 7 8 23 10 12 8 9 21 10 22 11 24 25 13 14 13 16 15 27 28 18 17 29 18 19 30 31 32 33 34 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 7 5 8 9 21 3 1 8 5 7 10 22 3 1 9 1 2 7 11 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 7.8894 9.4449 2.3467 4.7256 3.2458 2.4167 4.4668 2.6924 5.7385 6.1573 6.5156 5.7908 7.5418 6.8002 7.8303 8.2035 8.4566 8.8752 3.5621 1.8062 2 2.6873 2.0781 4.6464 5.2708 6.3432 6.5714 8.8155 8.2322 8.7711 9.4864 8.9792 1.4626 -1.4518 -1.7677 1.5738 -1.7904 0.48 -1.3516 -0.7924 -0.4859 0.1689 -1.2806 0.2823 -0.6512 -2.2792 -0.83 1.1019 0.9468 -0.0256 1.7264 -1.9355 -1.8848 -0.6846 -2.3044 0.7889 0.2527 -1.8902 -2.6169 -2.5606 1.6781 -0.1249 2.3044 -2.5467 -2.0396 -1.3243 3 3 3 8 8 8 8 8 8 7 8 9 12 12 13 15 16 17 5 10 2 13 16 15 18 17 18 0 Compound Canonicalized 5 2010.01.29 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 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C07338000000000000000000000016000000000000003C5880000580160000B10000001E00140800000C2CE1980632CE82D0060088022C52C0008208002522002088810E6CC80E6632C4F59B94712866D019D8F987FED8F38E40000142000A00008000028400140000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-hydroxy-6-methoxy-8-methylene-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 9-hydroxy-6-methoxy-8-methylene-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 9-hydroxy-6-methoxy-8-methylidene-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 9-hydroxy-6-methoxy-8-methylidene-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 6-methoxy-8-methylidene-9-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 9-hydroxy-6-methoxy-8-methylene-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/C14H14N2O4/c1-7-12-10(3-8(6-17)4-11(12)19-2)16-5-9-13(15-9)14(7,18)20-16/h3-4,6,9,13,15,18H,1,5H2,2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QCFGBRIKVOIQOU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.09535693 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H14N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC2=C1C(=C)C3(C4C(N4)CN2O3)O)C=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC(=CC2=C1C(=C)C3(C4C(N4)CN2O3)O)C=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 274.09535693 20 3 0 3 0 0 0 0 1 -1