4970 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 8 8 8 8 8 7 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 2 2 3 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 17 18 18 19 19 20 20 20 21 21 22 24 25 25 26 26 15 25 17 25 22 26 23 26 16 7 9 20 8 27 28 11 15 10 29 30 12 31 32 13 19 14 18 16 33 34 16 21 17 24 22 35 24 36 37 38 39 23 40 23 41 42 43 44 45 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 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 4.5732 3.1278 3.5502 2.0983 3.7841 4.6501 4.6501 3.7841 5.5161 5.5161 2.918 4.6501 2.918 3.7841 3.8001 3.7841 2.9021 4.6661 2.008 4.6501 2.8741 3.7681 2.866 2 4.1585 2.5203 4.8621 5.2607 5.7282 6.1267 6.1267 5.7282 2.706 2.3074 5.2066 1.4747 5.2701 4.6501 4.0301 2.3407 1.4619 4.0344 4.7495 2.649 1.9307 -3.4852 -4.3346 4.3267 3.4885 -0.7548 -0.2548 -1.2548 -1.7548 0.2452 1.2452 -1.2548 1.7452 -0.2548 1.2452 -2.7963 0.2452 -3.3241 2.7867 -1.7617 0.7452 1.752 3.3144 2.7936 -2.8033 -4.434 4.434 -1.8374 -1.1472 -0.3374 0.3528 1.1375 1.8278 0.3278 -0.3625 3.0904 -1.4455 0.7452 1.3652 0.7452 1.4358 -3.1112 -5.0415 -4.6213 5.0405 4.6258 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 12 14 15 17 18 19 21 22 11 15 19 14 18 21 17 24 22 24 23 23 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 542 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 0 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 00000371E07A3800000000000000000000000000000122400000306000000000000048B14000001E00000000000C04C19807320E830004008802A05200008208002420000888010E8CC81D263284B51BA4312A66C0118EA987BADDF2CEA0000100001840004000020000308000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.0<SUP>4,12</SUP>.0<SUP>6,10</SUP>.0<SUP>18,22</SUP>]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaen-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GPTFURBXHJWNHR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.8 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.12632271 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H19NO5 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1CCC2=CC3=C(C=C2C(=O)CC4=C(C1)C5=C(C=C4)OCO5)OCO3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 57.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 353.12632271 26 0 0 0 0 0 0 0 1 -1