21597610 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 35 8 8 8 8 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 2 2 3 3 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 24 25 8 23 26 25 27 26 27 7 8 10 12 9 11 13 18 20 19 21 28 14 22 29 15 22 30 16 23 31 17 23 32 15 18 33 19 34 17 20 35 21 36 24 37 24 38 25 39 25 40 26 41 42 27 43 44 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 7 8 10 12 3 1 7 6 9 11 13 3 1 8 1 6 18 20 3 1 9 7 19 21 28 3 1 10 6 14 22 29 3 1 11 7 15 22 30 3 1 12 6 16 23 31 3 1 13 7 17 23 32 3 1 14 10 15 18 33 3 1 15 11 14 19 34 3 1 16 12 17 20 35 3 1 17 13 16 21 36 3 1 18 8 14 24 37 3 1 19 9 15 24 38 3 1 20 8 16 25 39 3 1 21 9 17 25 40 3 1 22 10 11 26 41 3 1 23 2 12 13 42 3 1 24 18 19 27 43 3 1 25 3 20 21 44 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 35 36 37 38 39 40 41 42 43 44 4.8075 4.0981 5.3661 5.6059 4.7151 4.7718 3.9628 5.0815 2.9688 5.5809 4.2718 4.4622 3.1601 6.3836 3.4661 4.2834 2.3019 6.0756 2.6624 5.2604 2 5.2718 3.4681 3.5344 5.6615 4.6996 4.5187 3.0082 6.0829 4.4627 5.0629 2.8284 6.9736 3.465 4.0918 1.8003 6.44 2.0727 5.5993 1.4758 5.6363 3.1037 3.1327 6.2805 -2.0137 -0.2447 -0.1474 1.0058 1.3586 -0.1073 0.4804 -1.052 0.483 0.4804 1.4315 -1.052 -0.106 -0.106 2.0137 -2.0125 -0.5729 -1.0511 1.4287 -2.0125 0.3563 1.4315 -1.0511 0.2194 -1.0997 0.5831 0.3781 -0.1357 0.8442 2.0214 -1.2056 0.4178 0.0846 2.6337 -2.6021 -0.9373 -1.5527 1.6203 -2.5316 0.6874 1.9331 -1.5527 -0.2528 -1.1348 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 10 11 1 19 14 15 23 17 15 19 12 16 14 24 16 17 26 2 27 3 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1070 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0783800001000000000000000000000000183060C18000000000689000000000000001A00400000018F14A0800200080000040008000090080000000000000000000100002000001200000002000004000000000188E8FC8F8000000000000000800004000020000188000C400000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-bromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-bromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-bromo-9,22-dioxadodecacyclo[11.11.0.0<SUP>1,18</SUP>.0<SUP>2,20</SUP>.0<SUP>3,12</SUP>.0<SUP>4,19</SUP>.0<SUP>5,11</SUP>.0<SUP>6,18</SUP>.0<SUP>7,16</SUP>.0<SUP>8,14</SUP>.0<SUP>15,24</SUP>.0<SUP>17,23</SUP>]tetracosane-10,21-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-bromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-bromanyl-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-bromo-9,22-dioxadodecacyclo[11.11.0.01,18.02,20.03,12.04,19.05,11.06,18.07,16.08,14.015,24.017,23]tetracosane-10,21-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H17BrO4/c23-22-12-4-1-2-7(12)18(24)26-16-6-3-5(15(16)22)14-17-13(3)20(9(2)6)10(1)8(19(25)27-17)11(4)21(14,20)22/h1-17H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PXOPHDPGGWGZFB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.03102 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H17BrO4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C12C3C4C5C1C6C7C2C89C3C1C2C8C(C3C96C5(C(C23)C1OC4=O)Br)OC7=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C12C3C4C5C1C6C7C2C89C3C1C2C8C(C3C96C5(C(C23)C1OC4=O)Br)OC7=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 52.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 424.03102 27 20 0 20 0 0 0 0 1 -1