59843659 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 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 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27 3 1 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 20 21 21 22 23 24 24 24 25 25 25 26 26 26 14 24 18 25 19 26 20 23 7 23 34 8 10 28 9 29 30 11 31 32 13 16 12 15 13 14 17 18 19 33 20 35 21 36 19 22 22 37 27 38 39 40 41 42 43 44 45 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 7 6 8 10 28 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 5.0841 6.7675 8.613 2.4084 5.2794 5.1499 5.5838 6.5838 7.2073 4.9603 6.9848 6.0838 5.1829 5.99 7.8544 4.0738 4.5662 6.8461 7.7845 3.1919 3.5854 2.9749 5.7133 4.9978 7.5916 9.5122 2 4.9677 7.1424 6.4459 7.7659 7.5939 8.4098 4.5317 4.0705 4.8322 3.3149 6.3315 4.3801 4.9443 5.6155 7.2403 8.1025 7.9428 9.7834 10.0698 9.2411 -2.2731 -3.44 -2.5513 1.2084 4.0065 2.2793 1.3783 1.3783 0.5965 0.5965 -0.3784 -0.8123 -0.3784 -1.8497 -0.9519 1.0161 -1.1411 -2.4431 -1.9912 0.587 -1.1372 -0.3695 3.1055 -3.2694 -4.0065 -2.1139 -0.592 1.4478 1.6473 1.9828 0.3275 1.0812 -0.6764 2.3256 1.6361 -1.7012 -1.695 3.0592 -3.2159 -3.8871 -3.3229 -4.5174 -4.3577 -3.4956 -2.6715 -1.8428 -1.5564 5 8 8 8 8 8 8 8 8 8 8 8 8 8 7 10 10 11 11 12 13 14 15 16 17 18 20 21 6 13 16 12 15 14 17 18 19 20 21 19 22 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 686 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E27A3800000000000000000000000000000000000000300000000608000000010000201E00100000000C2CC19806320682C004008802A05290008208002020000088800E88C80D272284B11A84302225D6150AA98790F0FF0EA0000108001840004000021000308000000000000000 InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H20BNO5/c1-25-17-8-11-4-7-15(22-10-23)13-9-16(24)14(21)6-5-12(13)18(11)20(27-3)19(17)26-2/h5-6,8-10,15H,4,7H2,1-3H3,(H,22,23)/t15-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AOLVAJSSRAXNGF-HNNXBMFYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1434529 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H20BNO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]C1=CC=C2C(=CC1=O)C(CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [B]C1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 73.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 365.1434529 27 1 1 0 0 0 0 0 1 -1