ChemPile
Collection
The ChemPile is a dataset with over 75 billion curated multimodal tokens about chemistry. For more information, visit https://chempile.lamalab.org/.
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9 items
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Updated
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13
Datasets:
Size:
10M - 100M
Dataset Viewer
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The molecule with the SMILES CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 4.125 nat. | The molecule with the SMILES CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 4.125 nat. | [] | null |
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The molecule with the SMILES CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 3.185 nat. | The molecule with the SMILES CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 3.185 nat. | [] | null |
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The molecule with the SMILES representation of CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 2.618 nat. | The molecule with the SMILES representation of CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 2.618 nat. | [] | null |
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The molecule with the InChI InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 has a spectral entropy of 1.440 nat. | The molecule with the InChI InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 has a spectral entropy of 1.440 nat. | [] | null |
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The molecule with the SMILES CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 4.081 nat. | The molecule with the SMILES CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 4.081 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 has a spectral entropy of 4.168 nat. | The molecule with the InChI representation of InChI=1S/C16H16N4O8S/c1-26-19-9(8-3-2-4-27-8)12(21)18-10-13(22)20-11(15(23)24)7(5-28-16(17)25)6-29-14(10)20/h2-4,10,14H,5-6H2,1H3,(H2,17,25)(H,18,21)(H,23,24)/b19-9-/t10-,14-/m1/s1 has a spectral entropy of 4.168 nat. | [] | null |
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The molecule with the SMILES representation of CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 3.178 nat. | The molecule with the SMILES representation of CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 3.178 nat. | [] | null |
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The molecule with the SMILES CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 1.656 nat. | The molecule with the SMILES CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 has a spectral entropy of 1.656 nat. | [] | null |
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The molecule with the SMILES representation of CCOC(=O)N=c1c[n+](N2CCOCC2)[n-]o1 has a spectral entropy of 2.425 nat. | The molecule with the SMILES representation of CCOC(=O)N=c1c[n+](N2CCOCC2)[n-]o1 has a spectral entropy of 2.425 nat. | [] | null |
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The molecule with the SMILES representation of CCOC(=O)N=c1c[n+](N2CCOCC2)[n-]o1 has a spectral entropy of 2.798 nat. | The molecule with the SMILES representation of CCOC(=O)N=c1c[n+](N2CCOCC2)[n-]o1 has a spectral entropy of 2.798 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 has a spectral entropy of 2.616 nat. | The molecule with the InChI representation of InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 has a spectral entropy of 2.616 nat. | [] | null |
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The molecule with the SMILES CCOC(=O)N=c1c[n+](N2CCOCC2)[n-]o1 has a spectral entropy of 1.773 nat. | The molecule with the SMILES CCOC(=O)N=c1c[n+](N2CCOCC2)[n-]o1 has a spectral entropy of 1.773 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 has a spectral entropy of 1.283 nat. | The molecule with the InChI representation of InChI=1S/C9H14N4O4/c1-2-16-9(14)10-8-7-13(11-17-8)12-3-5-15-6-4-12/h7H,2-6H2,1H3 has a spectral entropy of 1.283 nat. | [] | null |
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The molecule with the InChI InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 has a spectral entropy of 1.992 nat. | The molecule with the InChI InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 has a spectral entropy of 1.992 nat. | [] | null |
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The molecule with the SMILES CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 has a spectral entropy of 2.586 nat. | The molecule with the SMILES CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 has a spectral entropy of 2.586 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 has a spectral entropy of 3.353 nat. | The molecule with the InChI representation of InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 has a spectral entropy of 3.353 nat. | [] | null |
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The molecule with the InChI InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 has a spectral entropy of 3.302 nat. | The molecule with the InChI InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 has a spectral entropy of 3.302 nat. | [] | null |
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The molecule with the SMILES CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 has a spectral entropy of 2.840 nat. | The molecule with the SMILES CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 has a spectral entropy of 2.840 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 has a spectral entropy of 0.680 nat. | The molecule with the InChI representation of InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,1-2H3/t13-,14-,19+,20-/m0/s1 has a spectral entropy of 0.680 nat. | [] | null |
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The molecule with the SMILES representation of N=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 1.797 nat. | The molecule with the SMILES representation of N=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 1.797 nat. | [] | null |
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The molecule with the SMILES representation of N=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 1.211 nat. | The molecule with the SMILES representation of N=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 1.211 nat. | [] | null |
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The molecule with the SMILES representation of N=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 0.639 nat. | The molecule with the SMILES representation of N=C(O)CS(=O)(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 0.639 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C15H15NO3S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) has a spectral entropy of 1.269 nat. | The molecule with the InChI representation of InChI=1S/C15H15NO3S/c16-14(17)11-20(18,19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) has a spectral entropy of 1.269 nat. | [] | null |
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The molecule with the SMILES N=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 1.858 nat. | The molecule with the SMILES N=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 1.858 nat. | [] | null |
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The molecule with the InChI InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) has a spectral entropy of 1.637 nat. | The molecule with the InChI InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) has a spectral entropy of 1.637 nat. | [] | null |
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The molecule with the SMILES N=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 0.869 nat. | The molecule with the SMILES N=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 0.869 nat. | [] | null |
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The molecule with the SMILES representation of N=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 1.190 nat. | The molecule with the SMILES representation of N=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 1.190 nat. | [] | null |
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The molecule with the InChI InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17) has a spectral entropy of 1.932 nat. | The molecule with the InChI InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17) has a spectral entropy of 1.932 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17) has a spectral entropy of 1.537 nat. | The molecule with the InChI representation of InChI=1S/C15H14O3S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H,16,17) has a spectral entropy of 1.537 nat. | [] | null |
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The molecule with the SMILES O=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 0.617 nat. | The molecule with the SMILES O=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 0.617 nat. | [] | null |
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The molecule with the SMILES O=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 0.510 nat. | The molecule with the SMILES O=C(O)CS(=O)C(c1ccccc1)c1ccccc1 has a spectral entropy of 0.510 nat. | [] | null |
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The molecule with the InChI InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) has a spectral entropy of 3.791 nat. | The molecule with the InChI InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) has a spectral entropy of 3.791 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) has a spectral entropy of 3.542 nat. | The molecule with the InChI representation of InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) has a spectral entropy of 3.542 nat. | [] | null |
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The molecule with the SMILES representation of O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 2.654 nat. | The molecule with the SMILES representation of O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 2.654 nat. | [] | null |
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The molecule with the SMILES representation of O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 1.525 nat. | The molecule with the SMILES representation of O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 1.525 nat. | [] | null |
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The molecule with the InChI InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) has a spectral entropy of 1.583 nat. | The molecule with the InChI InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) has a spectral entropy of 1.583 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) has a spectral entropy of 0.943 nat. | The molecule with the InChI representation of InChI=1S/C15H10ClN3O3/c16-12-4-2-1-3-10(12)15-11-7-9(19(21)22)5-6-13(11)18-14(20)8-17-15/h1-7H,8H2,(H,18,20) has a spectral entropy of 0.943 nat. | [] | null |
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The molecule with the SMILES representation of C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO has a spectral entropy of 1.775 nat. | The molecule with the SMILES representation of C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO has a spectral entropy of 1.775 nat. | [] | null |
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The molecule with the SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO has a spectral entropy of 3.010 nat. | The molecule with the SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO has a spectral entropy of 3.010 nat. | [] | null |
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The molecule with the InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 has a spectral entropy of 2.916 nat. | The molecule with the InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 has a spectral entropy of 2.916 nat. | [] | null |
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The molecule with the InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 has a spectral entropy of 2.424 nat. | The molecule with the InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 has a spectral entropy of 2.424 nat. | [] | null |
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The molecule with the InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 has a spectral entropy of 1.790 nat. | The molecule with the InChI InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 has a spectral entropy of 1.790 nat. | [] | null |
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The molecule with the SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO has a spectral entropy of 1.100 nat. | The molecule with the SMILES C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO has a spectral entropy of 1.100 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) has a spectral entropy of 1.879 nat. | The molecule with the InChI representation of InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) has a spectral entropy of 1.879 nat. | [] | null |
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The molecule with the SMILES representation of CCN=c1nc(Cl)[nH]c(=NCC)[nH]1 has a spectral entropy of 1.938 nat. | The molecule with the SMILES representation of CCN=c1nc(Cl)[nH]c(=NCC)[nH]1 has a spectral entropy of 1.938 nat. | [] | null |
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The molecule with the SMILES CCN=c1nc(Cl)[nH]c(=NCC)[nH]1 has a spectral entropy of 2.136 nat. | The molecule with the SMILES CCN=c1nc(Cl)[nH]c(=NCC)[nH]1 has a spectral entropy of 2.136 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) has a spectral entropy of 2.490 nat. | The molecule with the InChI representation of InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) has a spectral entropy of 2.490 nat. | [] | null |
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The molecule with the SMILES representation of CCN=c1nc(Cl)[nH]c(=NCC)[nH]1 has a spectral entropy of 0.999 nat. | The molecule with the SMILES representation of CCN=c1nc(Cl)[nH]c(=NCC)[nH]1 has a spectral entropy of 0.999 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 1.340 nat. | The molecule with the InChI representation of InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 1.340 nat. | [] | null |
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The molecule with the InChI InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 2.483 nat. | The molecule with the InChI InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 2.483 nat. | [] | null |
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The molecule with the InChI InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 3.343 nat. | The molecule with the InChI InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 3.343 nat. | [] | null |
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The molecule with the SMILES CC(C)NCC(O)COc1ccc(O)c2ccccc12 has a spectral entropy of 3.381 nat. | The molecule with the SMILES CC(C)NCC(O)COc1ccc(O)c2ccccc12 has a spectral entropy of 3.381 nat. | [] | null |
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The molecule with the InChI InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 2.931 nat. | The molecule with the InChI InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 2.931 nat. | [] | null |
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The molecule with the InChI InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 0.776 nat. | The molecule with the InChI InChI=1S/C16H21NO3/c1-11(2)17-9-12(18)10-20-16-8-7-15(19)13-5-3-4-6-14(13)16/h3-8,11-12,17-19H,9-10H2,1-2H3 has a spectral entropy of 0.776 nat. | [] | null |
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The molecule with the InChI InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1 has a spectral entropy of 0.604 nat. | The molecule with the InChI InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1 has a spectral entropy of 0.604 nat. | [] | null |
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The molecule with the InChI InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1 has a spectral entropy of 0.907 nat. | The molecule with the InChI InChI=1S/C21H32N2O2/c1-19-11-14-17(22-23-18(14)24)10-12(19)4-5-13-15(19)6-8-20(2)16(13)7-9-21(20,3)25/h12-13,15-16,25H,4-11H2,1-3H3,(H2,22,23,24)/t12-,13+,15-,16-,19-,20-,21-/m0/s1 has a spectral entropy of 0.907 nat. | [] | null |
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The molecule with the SMILES representation of C[C@]12Cc3c(O)n[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O has a spectral entropy of 2.312 nat. | The molecule with the SMILES representation of C[C@]12Cc3c(O)n[nH]c3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O has a spectral entropy of 2.312 nat. | [] | null |
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The molecule with the InChI InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 has a spectral entropy of 0.815 nat. | The molecule with the InChI InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 has a spectral entropy of 0.815 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 has a spectral entropy of 1.680 nat. | The molecule with the InChI representation of InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 has a spectral entropy of 1.680 nat. | [] | null |
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The molecule with the SMILES COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC has a spectral entropy of 2.373 nat. | The molecule with the SMILES COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC has a spectral entropy of 2.373 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 has a spectral entropy of 2.805 nat. | The molecule with the InChI representation of InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 has a spectral entropy of 2.805 nat. | [] | null |
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The molecule with the InChI InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 has a spectral entropy of 3.159 nat. | The molecule with the InChI InChI=1S/C26H36N2O4/c1-19(2)26(18-27,21-9-11-23(30-4)25(17-21)32-6)13-7-14-28-15-12-20-8-10-22(29-3)24(16-20)31-5/h8-11,16-17,19,28H,7,12-15H2,1-6H3 has a spectral entropy of 3.159 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1 has a spectral entropy of 0.524 nat. | The molecule with the InChI representation of InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1 has a spectral entropy of 0.524 nat. | [] | null |
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The molecule with the InChI InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1 has a spectral entropy of 0.554 nat. | The molecule with the InChI InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1 has a spectral entropy of 0.554 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1 has a spectral entropy of 1.576 nat. | The molecule with the InChI representation of InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1 has a spectral entropy of 1.576 nat. | [] | null |
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The molecule with the SMILES representation of c1ccc2c(c1)Cc1cccnc1N1CCNC[C@H]21 has a spectral entropy of 2.249 nat. | The molecule with the SMILES representation of c1ccc2c(c1)Cc1cccnc1N1CCNC[C@H]21 has a spectral entropy of 2.249 nat. | [] | null |
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The molecule with the SMILES c1ccc2c(c1)Cc1cccnc1N1CCNC[C@H]21 has a spectral entropy of 3.041 nat. | The molecule with the SMILES c1ccc2c(c1)Cc1cccnc1N1CCNC[C@H]21 has a spectral entropy of 3.041 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1 has a spectral entropy of 3.600 nat. | The molecule with the InChI representation of InChI=1S/C16H17N3/c1-2-6-14-12(4-1)10-13-5-3-7-18-16(13)19-9-8-17-11-15(14)19/h1-7,15,17H,8-11H2/t15-/m1/s1 has a spectral entropy of 3.600 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) has a spectral entropy of 1.701 nat. | The molecule with the InChI representation of InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) has a spectral entropy of 1.701 nat. | [] | null |
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The molecule with the SMILES representation of N=C(O)N1c2ccccc2C2OC2c2ccccc21 has a spectral entropy of 2.120 nat. | The molecule with the SMILES representation of N=C(O)N1c2ccccc2C2OC2c2ccccc21 has a spectral entropy of 2.120 nat. | [] | null |
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The molecule with the SMILES N=C(O)N1c2ccccc2C2OC2c2ccccc21 has a spectral entropy of 2.150 nat. | The molecule with the SMILES N=C(O)N1c2ccccc2C2OC2c2ccccc21 has a spectral entropy of 2.150 nat. | [] | null |
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The molecule with the SMILES representation of N=C(O)N1c2ccccc2C2OC2c2ccccc21 has a spectral entropy of 1.620 nat. | The molecule with the SMILES representation of N=C(O)N1c2ccccc2C2OC2c2ccccc21 has a spectral entropy of 1.620 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) has a spectral entropy of 1.565 nat. | The molecule with the InChI representation of InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18) has a spectral entropy of 1.565 nat. | [] | null |
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The molecule with the SMILES N=C(O)N1c2ccccc2C2OC2c2ccccc21 has a spectral entropy of 2.046 nat. | The molecule with the SMILES N=C(O)N1c2ccccc2C2OC2c2ccccc21 has a spectral entropy of 2.046 nat. | [] | null |
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The molecule with the SMILES OC1=Nc2ccc(Br)cc2C(c2ccccn2)=NC1O has a spectral entropy of 3.555 nat. | The molecule with the SMILES OC1=Nc2ccc(Br)cc2C(c2ccccn2)=NC1O has a spectral entropy of 3.555 nat. | [] | null |
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The molecule with the InChI InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19) has a spectral entropy of 3.321 nat. | The molecule with the InChI InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19) has a spectral entropy of 3.321 nat. | [] | null |
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The molecule with the SMILES OC1=Nc2ccc(Br)cc2C(c2ccccn2)=NC1O has a spectral entropy of 3.259 nat. | The molecule with the SMILES OC1=Nc2ccc(Br)cc2C(c2ccccn2)=NC1O has a spectral entropy of 3.259 nat. | [] | null |
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The molecule with the InChI InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19) has a spectral entropy of 2.797 nat. | The molecule with the InChI InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19) has a spectral entropy of 2.797 nat. | [] | null |
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The molecule with the InChI InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19) has a spectral entropy of 3.341 nat. | The molecule with the InChI InChI=1S/C14H10BrN3O2/c15-8-4-5-10-9(7-8)12(11-3-1-2-6-16-11)18-14(20)13(19)17-10/h1-7,14,20H,(H,17,19) has a spectral entropy of 3.341 nat. | [] | null |
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The molecule with the InChI InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12) has a spectral entropy of 0.714 nat. | The molecule with the InChI InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12) has a spectral entropy of 0.714 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12) has a spectral entropy of 1.641 nat. | The molecule with the InChI representation of InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12) has a spectral entropy of 1.641 nat. | [] | null |
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The molecule with the SMILES representation of N=C(N)N1Cc2ccccc2C(O)C1 has a spectral entropy of 1.744 nat. | The molecule with the SMILES representation of N=C(N)N1Cc2ccccc2C(O)C1 has a spectral entropy of 1.744 nat. | [] | null |
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The molecule with the SMILES N=C(N)N1Cc2ccccc2C(O)C1 has a spectral entropy of 1.882 nat. | The molecule with the SMILES N=C(N)N1Cc2ccccc2C(O)C1 has a spectral entropy of 1.882 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12) has a spectral entropy of 2.175 nat. | The molecule with the InChI representation of InChI=1S/C10H13N3O/c11-10(12)13-5-7-3-1-2-4-8(7)9(14)6-13/h1-4,9,14H,5-6H2,(H3,11,12) has a spectral entropy of 2.175 nat. | [] | null |
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The molecule with the SMILES N=C(N)N1Cc2ccccc2C(O)C1 has a spectral entropy of 2.482 nat. | The molecule with the SMILES N=C(N)N1Cc2ccccc2C(O)C1 has a spectral entropy of 2.482 nat. | [] | null |
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The molecule with the SMILES representation of O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO has a spectral entropy of 1.469 nat. | The molecule with the SMILES representation of O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO has a spectral entropy of 1.469 nat. | [] | null |
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The molecule with the SMILES representation of O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO has a spectral entropy of 2.506 nat. | The molecule with the SMILES representation of O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO has a spectral entropy of 2.506 nat. | [] | null |
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The molecule with the SMILES representation of O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO has a spectral entropy of 3.893 nat. | The molecule with the SMILES representation of O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO has a spectral entropy of 3.893 nat. | [] | null |
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The molecule with the SMILES O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO has a spectral entropy of 4.123 nat. | The molecule with the SMILES O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1CCO has a spectral entropy of 4.123 nat. | [] | null |
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The molecule with the SMILES CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1 has a spectral entropy of 0.590 nat. | The molecule with the SMILES CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1 has a spectral entropy of 0.590 nat. | [] | null |
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The molecule with the SMILES CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1 has a spectral entropy of 1.130 nat. | The molecule with the SMILES CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1 has a spectral entropy of 1.130 nat. | [] | null |
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The molecule with the SMILES CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1 has a spectral entropy of 1.233 nat. | The molecule with the SMILES CCCNCC(O)COc1ccc(O)cc1C(=O)CCc1ccccc1 has a spectral entropy of 1.233 nat. | [] | null |
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The molecule with the SMILES Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 1.234 nat. | The molecule with the SMILES Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 1.234 nat. | [] | null |
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The molecule with the InChI InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20) has a spectral entropy of 1.066 nat. | The molecule with the InChI InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20) has a spectral entropy of 1.066 nat. | [] | null |
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The molecule with the InChI representation of InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20) has a spectral entropy of 1.526 nat. | The molecule with the InChI representation of InChI=1S/C15H12ClN3O/c16-12-4-2-1-3-10(12)15-11-7-9(17)5-6-13(11)19-14(20)8-18-15/h1-7H,8,17H2,(H,19,20) has a spectral entropy of 1.526 nat. | [] | null |
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The molecule with the SMILES Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 2.633 nat. | The molecule with the SMILES Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 2.633 nat. | [] | null |
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The molecule with the SMILES representation of Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 3.169 nat. | The molecule with the SMILES representation of Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 3.169 nat. | [] | null |
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The molecule with the SMILES representation of Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 3.588 nat. | The molecule with the SMILES representation of Nc1ccc2c(c1)C(c1ccccc1Cl)=NCC(O)=N2 has a spectral entropy of 3.588 nat. | [] | null |
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The molecule with the SMILES CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21 has a spectral entropy of 0.709 nat. | The molecule with the SMILES CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21 has a spectral entropy of 0.709 nat. | [] | null |
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The molecule with the SMILES representation of CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21 has a spectral entropy of 0.479 nat. | The molecule with the SMILES representation of CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21 has a spectral entropy of 0.479 nat. | [] | null |
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