56973039 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 16 16 9 9 9 9 9 9 8 8 8 8 7 7 7 7 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 1 13 1 15 1 16 -1 29 -1 29 3 1 1 1 1 2 2 2 2 3 4 5 6 7 8 13 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 25 26 26 26 9 10 16 27 11 12 16 28 27 27 27 28 28 28 20 21 22 29 17 19 24 19 25 29 18 30 31 23 32 33 34 35 36 37 38 39 40 41 42 43 26 44 45 25 46 47 48 49 50 2 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 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 9.5159 7.7839 11.248 9.882 10.882 6.0518 6.4178 7.4178 9.0159 10.0159 7.2839 8.2839 1.403 2.769 2.269 8.6499 3.3568 2.95 3.078 0.5369 1.903 0.903 3.5378 1.769 1.46 3.1311 10.382 6.9178 2.269 3.8708 3.7875 2.436 2.5194 3.6677 0.8469 0 0.2269 2.4399 2.213 1.366 0.366 0.593 1.4399 4.0518 3.9685 1.4046 0.8703 2.5647 2.8789 3.6975 3.9767 3.9767 4.9767 5.3427 3.6106 4.9767 3.6106 5.3427 4.8427 3.1106 3.1106 4.8427 7.0504 4.0115 5.5504 3.4767 3.2025 2.289 4.9626 7.5504 7.9164 6.1843 1.4799 4.0115 4.9626 0.5664 4.4767 4.4767 6.5504 2.8558 3.6485 2.6357 1.843 5.1542 8.0873 7.8604 7.0134 7.6064 8.4533 8.2264 6.4943 5.6474 5.8743 1.1332 1.9259 3.5099 5.1542 0.8186 0 0.3142 8 8 8 8 8 14 14 15 15 24 19 24 19 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 541 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E273B9C0600000000000000000000000000160000000000000000000000000018000101D04004000000800C102142F90170C1002A0001027647000802D1112A00940001830008048000088001400000800028000200000000000000000000000000000000000000000000000000000 InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H21BN3.C2F6NO4S2/c1-5-6-7-12-8-9-13(10-12)11-14(2,3)4;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-10H,5-7H2,1-4H3;/q+1;-1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 BKIUZINLXNCWRR-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.1001466 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H21BF6N4O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 [B-]([N+]1=CN(C=C1)CCCC)[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [B-]([N+]1=CN(C=C1)CCCC)[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 94.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 474.1001466 29 0 0 0 0 0 0 0 2 -1