56603517 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 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 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 16 17 18 19 19 19 20 21 22 22 23 23 24 25 21 24 20 25 47 26 48 25 26 9 11 31 12 20 40 10 27 28 14 15 12 29 30 32 33 16 17 18 17 34 18 35 19 36 37 38 39 41 42 43 21 22 23 44 24 45 46 26 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 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 47 48 3.192 4.8671 10.5347 7.9366 9.6687 8.8027 2.269 3.135 1.403 1.403 2.269 3.135 1.403 0.5369 2.269 1.403 0.5369 2.269 0.5369 4.001 4.001 4.8101 4.501 3.501 9.6687 8.8027 1.1909 0.7924 2.0569 1.6584 2.8059 3.3471 3.7456 0 2.8059 1.615 2.0135 0 2.8059 2.5981 0.2269 0 0.8469 5.3997 4.8655 3.1366 11.0717 7.3997 10.1247 8.0369 5.5387 6.0387 7.0387 4.5387 5.5369 8.0369 5.0369 4.0369 6.5369 7.0369 2.0369 3.5369 3.5369 1.0369 2.5369 2.5369 0.5369 8.5369 9.5369 10.1247 11.0758 11.0758 6.0387 5.5387 5.6196 4.9293 7.1196 6.4293 5.2269 6.4543 7.1446 3.8469 3.8469 0.4543 1.1446 2.2269 2.2269 8.3469 1.0739 0.2269 0 9.9331 11.5774 11.5774 5.8487 5.7287 8 8 8 8 8 8 8 8 8 8 8 1 1 10 10 13 13 14 15 21 22 23 21 24 14 15 17 18 17 18 22 23 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 360 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 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380000000000000000000000000000012000000030000000000000000001C000001E00100800000C04E19806320C82C006408802A9D29802820800242000088881CE0CC80F663284B53F973928E4D61199A9879897C20E40000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide;oxalic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-ethylphenyl)methylamino]ethyl]-2-furancarboxamide;oxalic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide;oxalic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide;oxalic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 ethanedioic acid;N-[2-[(4-ethylphenyl)methylamino]ethyl]furan-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[2-[(4-ethylbenzyl)amino]ethyl]-2-furamide;oxalic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H20N2O2.C2H2O4/c1-2-13-5-7-14(8-6-13)12-17-9-10-18-16(19)15-4-3-11-20-15;3-1(4)2(5)6/h3-8,11,17H,2,9-10,12H2,1H3,(H,18,19);(H,3,4)(H,5,6) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VHLPJXWMZYYFTC-UHFFFAOYSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.14778643 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C18H22N2O6 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)CNCCNC(=O)C2=CC=CO2.C(=O)(C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CCC1=CC=C(C=C1)CNCCNC(=O)C2=CC=CO2.C(=O)(C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 129 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 362.14778643 26 0 0 0 0 0 0 0 2 -1