14381435 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 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 2 3 3 4 4 5 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 9 10 24 27 26 28 27 28 8 9 11 13 10 12 14 19 21 20 22 15 23 29 16 23 30 17 24 31 18 24 32 16 19 33 20 34 18 21 35 22 36 25 37 25 38 26 39 26 40 27 41 42 28 43 44 1 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 7 8 9 11 13 3 1 8 7 10 12 14 3 1 9 1 7 19 21 3 1 10 2 8 20 22 3 1 11 7 15 23 29 3 1 12 8 16 23 30 3 1 13 7 17 24 31 3 1 14 8 18 24 32 3 1 15 11 16 19 33 3 1 16 12 15 20 34 3 1 17 13 18 21 35 3 1 18 14 17 22 36 3 1 19 9 15 25 37 3 1 20 10 16 25 38 3 1 21 9 17 26 39 3 1 22 10 18 26 40 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 6.2384 3.1951 4.7415 5.8123 3.1815 6.7481 4.3684 3.4674 5.2694 3.2449 4.2324 2.7823 4.3875 2.2846 5.1971 2 5.3252 2.89 5.7826 2.2612 5.4919 3.8684 3.2542 2.9287 4.7966 4.8684 3.7431 5.7646 4.2148 2.3088 4.3481 1.6679 5.411 1.4117 5.6659 2.4621 6.402 1.8538 6.0822 3.8091 2.7103 2.5515 4.8017 4.9623 0.4178 2.6382 -1.9401 2.1251 -2.6382 0.9558 0.2307 0.6646 0.6646 1.6395 -0.7541 -0.0557 -1.267 -0.2543 -0.9854 0.5543 -1.6157 2.2316 -0.1845 1.5114 1.6395 2.4213 -0.9307 -1.6065 0.9329 2.4213 -1.8108 1.1369 -1.3738 -0.4559 -1.8858 -0.3179 -1.5673 0.3586 -2.1336 2.6803 -0.2116 1.9787 1.8292 3.0385 -1.2284 -2.0985 1.5529 3.0342 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 11 12 1 2 23 23 24 24 19 15 21 17 25 25 26 26 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1060 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 00000371E0783800001800000000000000000000000183060C18000000000689000000000000001A00400000018F14A0800200080000040008000090080000000000000000000100002000001200000002000004000000000188E8FC8F8000000000000000800004000020000188000C400000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6,13-dibromo-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 6,13-dibromo-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 6,13-dibromo-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 6,13-dibromo-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 6,13-bis(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 6,13-dibromo-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/C22H16Br2O4/c23-21-9-1-2-8-5-7(1)19(21)11-3-4-12(15(11)27-17(5)25)20(8,19)22(24)10(2)6(9)18(26)28-16(13(3)21)14(4)22/h1-16H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GXBWGNCYNZVASU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 503.93948 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H16Br2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 504.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4OC2=O)Br)Br SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C12C3C4C5C1C67C48C9C1C(C6C9OC5=O)C4C7(C2C2C3C8(C1C4OC2=O)Br)Br 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 2021.05.07 501.94153 28 16 0 16 0 0 0 0 1 -1