50931709 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 50 8 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 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 3 -1 5 -1 7 1 8 1 1 2 1 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 24 25 26 26 27 27 27 28 29 30 9 10 11 25 69 7 7 8 8 28 29 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 19 43 44 20 45 46 21 47 48 22 23 24 49 50 51 52 53 54 55 56 57 58 27 59 60 25 26 61 62 63 28 29 64 65 66 67 30 30 68 1 1 1 1 1 1 2 1 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 2 1 1 1 1 1 2 1 1 1 1 2 1 1 18 22 23 24 49 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 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 4.001 2.269 2.269 1.403 5.7331 6.5991 2.269 5.7331 4.8671 3.135 4.001 5.7331 2.269 3.135 6.5991 1.403 3.135 4.001 7.4651 0.5369 2.269 4.8671 4.001 3.135 3.135 4.8671 4.8671 3.135 4.8671 4.001 5.2656 4.4685 3.5335 2.7365 4.2131 4.6116 5.3346 6.1316 1.8705 2.6675 2.923 2.5244 6.9976 6.2006 1.8015 1.0044 3.3471 3.7456 3.4641 7.1551 8.0021 7.7751 0.2269 0 0.8469 1.959 1.732 2.579 5.0791 5.4776 3.445 2.5981 2.825 5.404 5.4871 4.8671 4.2471 4.001 1.732 3.5369 9.5119 6.5119 8.0119 6.5119 8.0119 7.5119 7.5119 4.0369 4.0369 2.5369 3.5369 3.5369 2.0369 4.0369 4.0369 1.0369 10.5119 3.5369 3.5369 0.5369 11.0119 9.5119 11.0119 9.0119 9.0119 12.0119 8.0119 8.0119 7.5119 4.5119 4.5119 4.5119 4.5119 1.9543 2.6446 3.062 3.062 3.062 3.062 2.6196 1.9293 4.5119 4.5119 4.5119 4.5119 0.4543 1.1446 10.2019 3 3.2269 4.0739 4.0739 3.2269 3 1.0739 0.2269 0 10.4293 11.1195 11.5488 11.3219 10.4749 9.3219 12.0119 12.6319 12.0119 6.8919 9.2019 3 8 8 8 8 8 8 18 23 23 25 26 28 29 24 25 26 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 370 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 11 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07B3800000000000000800000000000000000000000300000000000000000010000001E00040800000D0C81980032C680104200810224424300820000202200208800056C8A0A262292D1D380700064C05108D807B0C0E00E80400040040810000080008008102000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H12N2O5.3C4H9.Sn/c1-3-6(2)8-4-7(11(14)15)5-9(10(8)13)12(16)17;3*1-3-4-2;/h4-6,13H,3H2,1-2H3;3*1,3-4H2,2H3; InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 NMEXHQQQSCPNGD-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.188100 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C22H39N2O5Sn Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 530.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC[Sn](CCCC)CCCC.CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCCC[Sn](CCCC)CCCC.CCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 531.188100 30 1 0 1 0 0 0 0 2 -1