6690 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 8 8 8 8 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 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 20 21 21 22 22 23 24 25 26 27 27 28 28 29 29 30 30 31 31 32 32 33 34 17 18 23 24 7 10 35 8 9 36 9 11 10 12 15 16 13 17 14 18 19 23 20 24 19 37 20 38 21 22 39 40 25 27 26 28 25 26 29 30 31 41 32 42 33 43 34 44 33 45 34 46 47 48 2 2 2 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 2 2 1 1 1 1 1 1 1 1 2 1 2 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 2.1695 5.8179 5.752 2.2354 3.1277 4.8597 3.9937 3.9937 4.8597 3.1277 3.9776 4.0098 4.8757 3.1117 5.7697 2.2177 3.0257 4.9617 5.7778 2.2096 3.009 4.9784 4.884 3.1034 3.9444 4.043 2.0174 5.97 3.9531 4.0343 2 5.9874 2.9744 5.013 2.5907 5.3967 6.303 1.6844 6.3159 1.6715 1.4866 6.5008 4.4912 3.4962 1.4595 6.5279 2.972 5.0154 2.0455 -2.0455 4.1509 -4.1509 0.5 -0.5 1 -1 0.5 -0.5 2.0415 -2.0415 2.5693 -2.5693 1.0068 -1.0068 2.5621 -2.5621 2.0484 -2.0484 3.647 -3.647 3.6542 -3.6542 4.1967 -4.1967 4.1893 -4.1893 5.3268 -5.3268 5.3193 -5.3193 5.8919 -5.8919 0.81 -0.81 0.6907 -0.6907 2.3564 -2.3564 3.869 -3.869 5.6348 -5.6348 5.6231 -5.6231 6.5119 -6.5119 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 17 18 21 21 22 22 23 24 25 26 27 28 29 30 31 32 7 10 8 9 9 11 10 12 15 16 13 17 14 18 19 23 20 24 19 20 21 22 25 27 26 28 25 26 29 30 31 32 33 34 33 34 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 857 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B38000000000000000000000000000000000000003C60C1830000000000F15400001E00100000000C0C81980030C082C000008802A45240008200002502000888010074C808607AC09591942188609000C8C9C71D89C09E88000040001200209000048000240040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,17-diazaheptacyclo[16.12.0.0<SUP>3,16</SUP>.0<SUP>4,13</SUP>.0<SUP>6,11</SUP>.0<SUP>19,28</SUP>.0<SUP>21,26</SUP>]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-tetrone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4(13),6,8,10,14,19(28),21,23,25,29-dodecaene-5,12,20,27-diquinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C28H14N2O4/c31-25-13-5-1-3-7-15(13)27(33)21-17(25)9-11-19-23(21)29-20-12-10-18-22(24(20)30-19)28(34)16-8-4-2-6-14(16)26(18)32/h1-12,29-30H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 UHOKSCJSTAHBSO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.09535693 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C28H14N2O4 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C4=C(C=C3)NC5=C(N4)C=CC6=C5C(=O)C7=CC=CC=C7C6=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 92.3 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 442.09535693 34 0 0 0 0 0 0 0 1 -1