17387246 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 35 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 26 18 15 17 25 26 45 27 46 26 27 10 11 14 12 13 15 12 28 29 13 30 31 32 33 34 35 16 36 37 17 18 19 22 20 21 38 23 39 23 40 24 41 42 25 43 44 27 1 2 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 2 2 2 1 1 1 1 2 1 1 1 1 2 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 10.4693 9.6033 7.7667 3.135 0.5369 2.269 1.403 8.7372 8.7372 9.6033 7.8712 9.6033 7.8712 8.7372 8.7372 9.6033 7.8712 10.4693 9.6033 11.3353 10.4693 6.9577 11.3353 6.2886 6.7886 2.269 1.403 10.2139 9.8153 7.6592 7.2606 9.8153 10.2139 7.2606 7.6592 8.5252 8.1267 9.0663 11.8723 10.4693 6.8288 11.8723 5.672 6.5364 3.672 0 5.2688 1.7688 0.7743 4.1944 4.6944 5.6944 3.1944 5.2688 3.2688 4.7688 4.7688 3.7688 3.7688 6.2688 2.2688 6.7688 1.7688 6.2688 7.7688 6.7688 8.2688 2.1756 7.7688 1.4324 0.5664 4.6944 4.1944 4.6612 5.3514 5.3514 4.6612 3.1862 3.8765 3.8765 3.1862 6.8514 6.1612 8.0788 6.4588 8.8888 2.782 8.0788 1.4972 0 4.5044 4.3844 8 8 8 8 8 8 8 8 8 8 8 3 3 16 16 17 18 19 20 21 22 24 17 25 18 19 22 20 21 23 23 24 25 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 430 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B38000010000000000000000000000001200000003C400000000000000001C000001E0040080001AC04E19806300C830006408802A9D29802820800242004088801CE0CE80F663284B53F973928E4C61199AB979897020E00000000000080000000000000010000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(2-furyl)methanone;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(2-bromophenyl)methyl]-1-piperazinyl]-(2-furanyl)methanone;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(2-bromophenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;ethanedioic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-(2-bromobenzyl)piperazino]-(2-furyl)methanone;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H17BrN2O2.C2H2O4/c17-14-5-2-1-4-13(14)12-18-7-9-19(10-8-18)16(20)15-6-3-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VLDVMYJEWWGSOL-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.04265 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H19BrN2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 439.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2Br)C(=O)C3=CC=CO3.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCN1CC2=CC=CC=C2Br)C(=O)C3=CC=CO3.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 111 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 438.04265 27 0 0 0 0 0 0 0 2 -1