20939726 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 16 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 2 2 5 5 6 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 15 16 17 18 18 19 20 20 21 21 22 23 23 24 25 26 26 28 28 29 30 30 31 31 32 32 32 33 3 4 8 12 14 16 19 32 24 25 11 13 18 24 25 27 33 14 34 35 17 19 16 20 36 37 17 18 21 23 40 38 39 22 28 41 22 42 43 29 44 26 27 27 30 29 45 46 31 47 33 48 49 50 51 52 2 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 2 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 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 4.666 4.666 5.666 3.666 2.934 8.1533 4.6428 4.666 6.3981 5.3981 5.5321 4.666 3.8 5.5321 5.5321 3.8 5.5321 6.3981 3.8 2.9061 4.666 3.8 2.9061 7.2028 5.5934 6.8981 5.8981 2 2 7.3981 6.8981 2.068 5.8981 5.7441 6.1426 6.1426 5.7441 7.0087 6.6101 6.069 2.9132 4.666 3.2631 2.9132 1.4643 1.4643 8.0181 7.2081 1.758 1.531 2.378 5.5881 2.1136 5.1136 2.1136 2.1136 1.1136 -2.1593 -2.1593 3.1136 -1.8864 -4.2822 3.6136 1.1136 3.6136 4.6136 -0.3864 4.6136 0.6136 -0.8864 0.6136 3.079 -0.8864 -0.3864 5.1483 -2.47 -2.47 -3.4162 -3.4162 3.5928 4.6344 -4.2822 -5.1483 0.6136 -5.1483 3.031 3.7213 4.506 5.1962 -0.9941 -0.3038 0.9236 2.459 -1.5064 -0.6964 5.7682 3.2807 4.9465 -4.2822 -5.6852 1.1505 0.3036 0.0767 -5.6852 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 12 12 13 13 15 15 16 19 20 21 23 26 26 28 30 31 27 33 17 19 16 20 17 21 23 22 28 22 29 27 30 29 31 33 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 861 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38004000000000000000000000000001600000003C7881000000000058B1D000001E04004000000C0CE1DE063EC793081402A80335775470C2883037222008D83BBF6CD80E66FAC4F5BB9739A8E4C631D8E9C79DD9020E20000080000030004000010000006000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy-phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxyphenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy-phenyl]methyl]pyrrolo[3,4-b]pyridine-5,7-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[3-(2,3-dihydro-1,4-benzoxazin-4-ylsulfonyl)-4-methoxy-benzyl]pyrrolo[3,4-b]pyridine-5,7-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H19N3O6S/c1-31-19-9-8-15(14-25-22(27)16-5-4-10-24-21(16)23(25)28)13-20(19)33(29,30)26-11-12-32-18-7-3-2-6-17(18)26/h2-10,13H,11-12,14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IPVIMXODZXLDKF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.09945651 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H19N3O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)N4CCOC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)CN2C(=O)C3=C(C2=O)N=CC=C3)S(=O)(=O)N4CCOC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 465.09945651 33 0 0 0 0 0 0 0 1 -1