Upload 14 files
Browse files- forward_synthesis.jsonl +0 -0
- molecule_captioning.jsonl +0 -0
- molecule_generation.jsonl +0 -0
- name_conversion-i2f.jsonl +0 -0
- name_conversion-i2s.jsonl +0 -0
- name_conversion-s2f.jsonl +0 -0
- name_conversion-s2i.jsonl +0 -0
- property_prediction-bbbp.jsonl +197 -0
- property_prediction-clintox.jsonl +144 -0
- property_prediction-esol.jsonl +112 -0
- property_prediction-hiv.jsonl +0 -0
- property_prediction-lipo.jsonl +420 -0
- property_prediction-sider.jsonl +0 -0
- retrosynthesis.jsonl +0 -0
forward_synthesis.jsonl
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molecule_captioning.jsonl
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molecule_generation.jsonl
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name_conversion-i2f.jsonl
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name_conversion-i2s.jsonl
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name_conversion-s2f.jsonl
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name_conversion-s2i.jsonl
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property_prediction-bbbp.jsonl
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| 1 |
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{"input": "CC(=O)OC1/C=C/C(C)=C/CC(O)/C=C/C(C)=C/C(NC(=O)C(C)=O)C2(C)C(=O)OC(C1)C(C)C2=O", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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{"input": "CNCC[C@@H](O)[C@@H]1C[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 4 |
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{"input": "CN1CCN(C2=C3C=CC=CC3=NC3=CC=C(Cl)C=C3N2)CC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 5 |
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{"input": "O=C1NCN(C2=CC=CC=C2)C12CCN(CCCOC1=CC=C(F)C=C1)CC2", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 6 |
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{"input": "COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3C=CCC=C3)C2SC1", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 7 |
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{"input": "CC(CN(C)C)CN1C2=CC=CC=C2S(=O)(=O)C2=CC=CC=C21", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 8 |
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{"input": "CCOC1=CC(N)=C([N+](=O)[O-])C=C1C(=O)NC1CCN(CC2CC=CCC2)CC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 9 |
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{"input": "O=C1[C@@H]2[C@@H]3C=C[C@@H]([C@H]4C=C[C@H]43)[C@@H]2C(=O)N1CCCCN1CCN(C2=NC=CC=N2)CC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 10 |
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{"input": "COC1=CC=C2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3OC1=C24", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 11 |
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{"input": "NN1C=NC2=CC3=CC=CC=C3C=C2C1=O", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 12 |
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| 13 |
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{"input": "C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)C1=CC=NC2=CC=C(OC)C=C12", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 14 |
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{"input": "CCN(CC)C1=NC2=C(S1)C1=C(O)C3=C(O)C(C)=C4O[C@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)C(=O)C4=C32", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 15 |
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| 16 |
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{"input": "CN1N=C(C2=CC=CN=C2)N=C1C1=CC=CC=C1CO", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 18 |
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{"input": "COC1=CC(C(=O)OCCN2CCN(CCCN3C4=CC=CC=C4SC4=CC=C(Cl)C=C43)CC2)=CC(OC)=C1OC", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 19 |
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{"input": "CC(=O)O[C@H]1C(=O)[C@@]2(C)C([C@H](OC(=O)C3=CC=CC=C3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)C4=CC=CC=C4)C4=CC=CC=C4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 20 |
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| 21 |
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| 22 |
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{"input": "OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1CC1C1=CC=NC=C1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 23 |
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{"input": "COC1C=COC2(C)OC3=C(C)C(O)=C4C(O)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C(C=NN1CCN(C)CC1)=C(O)C4=C3C2=O", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 24 |
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{"input": "CN=C1CN(O)C(C2=CC=CC=C2)=C2C=C(Cl)C=CC2=N1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 25 |
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{"input": "COC1=CC(C(=O)N2CCOCC2)=CC(OC)=C1OC", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 26 |
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{"input": "CCC(=O)N(C1=CC=CC=C1F)C1(C2=CC=CC=C2)CCN(CCN2N=NN(CC)C2=O)CC1;[Cl-];[H+]", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 27 |
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| 28 |
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| 29 |
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{"input": "O=C(CC1=CC=C(Cl)C(Cl)=C1)N1CCC2=C(C=CS2)[C@H]1CN1CCCC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 30 |
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| 31 |
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| 32 |
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| 33 |
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| 34 |
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| 35 |
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{"input": "FC1=CC=C(C2=CC=C(CN3CCN(C4=CC=CC5=C4OC=C5)CC3)N2)C=C1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 36 |
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{"input": "CN(C)CC1=CC=C(CSCCNC2=NC(=O)C(CC3=CC=C4C=CC=CC4=C3)=CN2)O1", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 37 |
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{"input": "OC(CN1C=NC=N1)(CN1C=NC=N1)C1=CC=C(F)C=C1F", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 38 |
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{"input": "O=C1NC=C(F)C(=O)N1", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 39 |
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| 40 |
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{"input": "O=C(O)C1=C/C(=N\\NC2=CC=C(S(=O)(=O)NC3=CC=CC=N3)C=C2)C=CC1=O", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 41 |
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{"input": "CN(C)CCN1CCN(C2=CC=CC(Cl)=C2)C1=O", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 42 |
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{"input": "S=P(N1CC1)(N1CC1)N1CC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 43 |
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| 44 |
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| 45 |
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{"input": "CN1CCC2=C(CC1)C1=CC(C#N)=CC=C1SC1=CC=CC=C21", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 46 |
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{"input": "COC1=CC(N)=C(Cl)C=C1C(=O)NC1CCN(CC2=CC=CC=C2)CC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 47 |
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| 48 |
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{"input": "CN(C)C1=CC(C2=NNC(N)=N2)=CC=N1", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 49 |
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| 50 |
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| 51 |
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| 52 |
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| 53 |
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| 54 |
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| 55 |
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| 56 |
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| 57 |
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| 58 |
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| 59 |
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| 60 |
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| 61 |
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|
| 150 |
+
{"input": "OCC1=CC=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 151 |
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{"input": "CC(C)(C)N1CCC(C2=CC=CC=C2)(C2=CC=CC=C2)CC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 152 |
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|
| 153 |
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{"input": "CN1CC[C@]23NC(=O)CC(C4=CC(Cl)=CC=C4O2)C3C1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 154 |
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{"input": "CNCCCN1CC2=CC=CC=C2CC2=CC=CC=C21", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 155 |
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{"input": "N=C1SCCN1C1=CC=C(Cl)C=C1N", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 156 |
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|
| 157 |
+
{"input": "C1=CC=C(C2CN=C3NCCN32)C=C1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 158 |
+
{"input": "CN1CCC(=C2C3=CC=CC=C3C(O)C3=CC=CC=C23)CC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 159 |
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|
| 160 |
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|
| 161 |
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|
| 162 |
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{"input": "NC(=O)C1=NN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=N1", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
|
| 163 |
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|
| 164 |
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|
| 165 |
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|
| 166 |
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{"input": "COC1=CC(C(=O)/C=C/N2CC=CC2)=CC(OC)=C1OC", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 167 |
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| 168 |
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|
| 169 |
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{"input": "CC1=CC=CC(O[C@H]2CCNC[C@H]2O)=C1C", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 170 |
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| 171 |
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| 172 |
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|
| 173 |
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| 174 |
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| 175 |
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{"input": "NC1=CC=C(N=NC2=CC=CC=C2)C(N)=N1", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 176 |
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{"input": "CN1CCN(C2=C(F)C=C3C(=O)C(C(=O)O)=CN4CCSC2=C34)CC1", "output": "No", "task": "property_prediction-bbbp", "split": "test"}
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| 177 |
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| 178 |
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| 179 |
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| 180 |
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| 181 |
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| 182 |
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| 185 |
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| 187 |
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|
| 189 |
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{"input": "O=C1CN2C(=O)CCC2N1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 190 |
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|
| 191 |
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{"input": "CCCC1(C)COB(C2=CC=C(C)C=C2)OC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 192 |
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{"input": "CN1C=C(CCN2CCN(C3=CC=CC=C3Cl)CC2)C=N1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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| 194 |
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{"input": "O=C1NC2=CC=CC=C2C(=O)N1CCCN1CCN(C2=CC=CC(Cl)=C2)CC1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
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{"input": "CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 196 |
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{"input": "CCCN(CCC)C1CC2=C3C(=CC(O)=CC3=CC=C2)C1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
| 197 |
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{"input": "COC1=CC=C2OC3=CC=CC=C3C=C(N3CCN(C)CC3)C2=C1", "output": "Yes", "task": "property_prediction-bbbp", "split": "test"}
|
property_prediction-clintox.jsonl
ADDED
|
@@ -0,0 +1,144 @@
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| 1 |
+
{"input": "C[NH+](C)CC/C=C1/C2=CC=CC=C2COC2=CC=C(CC(=O)[O-])C=C12", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 2 |
+
{"input": "CC1=CC=CC=C1N1C(=O)C2=CC(S(N)(=O)=O)=C(Cl)C=C2NC1C", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 3 |
+
{"input": "CN(CCOC1=CC=C(CC2SC(=O)[N-]C2=O)C=C1)C1=CC=CC=N1", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 4 |
+
{"input": "[O-]N1C=CC=CC1=S", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 5 |
+
{"input": "COC1=CC2=NC(N3CCN(C(=O)C4COC5=CC=CC=C5O4)CC3)=NC(N)=C2C=C1OC", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 6 |
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{"input": "CC1=CC(O)=C(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(CSC4=NN=NN4C)CS[C@H]23)C2=CC=C(O)C=C2)C=N1", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 7 |
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{"input": "CC(=O)/N=C1\\SC(S(N)(=O)=O)=NN1C", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 8 |
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|
| 9 |
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{"input": "CN1CCC(CNC2=NN3C(C4=CC=CC(OC(F)(F)F)=C4)=CN=C3C=C2)CC1", "output": "Yes", "task": "property_prediction-clintox", "split": "test"}
|
| 10 |
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{"input": "CO[C@]12CC[C@@]3(C[C@@H]1[C@](C)(O)C(C)(C)C)[C@H]1CC4=CC=C(O)C5=C4[C@@]3(CC[NH+]1CC1CC1)[C@H]2O5", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 11 |
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|
| 12 |
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{"input": "NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C21", "output": "No", "task": "property_prediction-clintox", "split": "test"}
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| 13 |
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{"input": "COC1=CC=C([C@@H]2SC3=CC=CC=C3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)C=C1", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 14 |
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{"input": "O=C1CN=C(C2=CC=CC=C2)C2=CC(Cl)=CC=C2N1CC1CC1", "output": "No", "task": "property_prediction-clintox", "split": "test"}
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| 15 |
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{"input": "OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O", "output": "No", "task": "property_prediction-clintox", "split": "test"}
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| 16 |
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{"input": "C[NH+]1CCC[C@H]1C1=CC=CN=C1", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 17 |
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{"input": "NC(N)=[NH+]CCN1CCCCCCC1", "output": "No", "task": "property_prediction-clintox", "split": "test"}
|
| 18 |
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{"input": "CC1(C)S[C@@H]2[C@H](N3C(=O)[C@@H](C4=CC=CC=C4)[NH2+]C3(C)C)C(=O)N2[C@H]1C(=O)[O-]", "output": "No", "task": "property_prediction-clintox", "split": "test"}
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| 19 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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| 111 |
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| 112 |
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| 113 |
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| 114 |
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| 115 |
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| 116 |
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| 117 |
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| 118 |
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| 119 |
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| 120 |
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| 121 |
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| 122 |
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| 123 |
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| 143 |
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{"input": "O=C1O[Bi](O)OC2=CC=CC=C12", "output": "No", "task": "property_prediction-clintox", "split": "test"}
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|
property_prediction-esol.jsonl
ADDED
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| 1 |
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{"input": "CCCCNC(=O)N1C(NC(=O)OC)=NC2=CC=CC=C21", "output": "-4.883", "task": "property_prediction-esol", "split": "test"}
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|
| 42 |
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|
| 43 |
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|
| 44 |
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|
| 45 |
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|
| 46 |
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|
| 47 |
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|
| 48 |
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{"input": "C1=CC=C2NN=CC2=C1", "output": "-2.16", "task": "property_prediction-esol", "split": "test"}
|
| 49 |
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|
| 50 |
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|
| 51 |
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|
| 52 |
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|
| 53 |
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|
| 54 |
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|
| 55 |
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|
| 56 |
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|
| 57 |
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|
| 58 |
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|
| 59 |
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| 60 |
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| 61 |
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| 62 |
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|
| 63 |
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|
| 64 |
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|
| 65 |
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| 66 |
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|
| 67 |
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| 68 |
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| 69 |
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| 70 |
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| 71 |
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|
| 72 |
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|
| 73 |
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| 74 |
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| 75 |
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| 76 |
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|
| 77 |
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| 78 |
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| 79 |
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| 80 |
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| 81 |
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| 82 |
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| 83 |
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|
| 84 |
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|
| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 95 |
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| 96 |
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| 97 |
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| 98 |
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| 99 |
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|
| 100 |
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{"input": "O=C(NC1=CC=CC=C1)NC1=CC=CC=C1", "output": "-3.15", "task": "property_prediction-esol", "split": "test"}
|
| 101 |
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| 102 |
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| 103 |
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| 104 |
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| 105 |
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|
| 106 |
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|
| 107 |
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{"input": "CC1=C(C(=O)NC2=CC=CC=C2)CCCO1", "output": "-2.56", "task": "property_prediction-esol", "split": "test"}
|
| 108 |
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{"input": "CSC1=NN=C(C(C)(C)C)C(=O)N1N", "output": "-2.253", "task": "property_prediction-esol", "split": "test"}
|
| 109 |
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|
| 110 |
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{"input": "O=C(CN1C=CN=C1[N+](=O)[O-])NCC1=CC=CC=C1", "output": "-2.81", "task": "property_prediction-esol", "split": "test"}
|
| 111 |
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{"input": "CCOC1=CC=C(C(C)(C)COCC2=CC=CC(OC3=CC=CC=C3)=C2)C=C1", "output": "-8.6", "task": "property_prediction-esol", "split": "test"}
|
| 112 |
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{"input": "CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O", "output": "-3.69", "task": "property_prediction-esol", "split": "test"}
|
property_prediction-hiv.jsonl
ADDED
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property_prediction-lipo.jsonl
ADDED
|
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| 31 |
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