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The dataset generation failed because of a cast error
Error code: DatasetGenerationCastError Exception: DatasetGenerationCastError Message: An error occurred while generating the dataset All the data files must have the same columns, but at some point there are 2 new columns ({'pert_id', 'gene_id'}) and 2 missing columns ({'Metadata_mmoles_per_liter', 'cell_bid'}). This happened while the csv dataset builder was generating data using /tmp/hf-datasets-cache/medium/datasets/74656290791168-config-parquet-and-info-liuganghuggingface-InfoAl-fea82507/downloads/76a00af91259422aaa92e91a5550f4c0bee4d20fe602d29c07f1d55ecbe3cc33 Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations) Traceback: Traceback (most recent call last): File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 2011, in _prepare_split_single writer.write_table(table) File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 585, in write_table pa_table = table_cast(pa_table, self._schema) File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2302, in table_cast return cast_table_to_schema(table, schema) File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2256, in cast_table_to_schema raise CastError( datasets.table.CastError: Couldn't cast gene_id: string mol_id: string smiles: string inchikey: string pert_id: string -- schema metadata -- pandas: '{"index_columns": [{"kind": "range", "name": null, "start": 0, "' + 830 to {'cell_bid': Value(dtype='string', id=None), 'mol_id': Value(dtype='string', id=None), 'smiles': Value(dtype='string', id=None), 'inchikey': Value(dtype='string', id=None), 'Metadata_mmoles_per_liter': Value(dtype='float64', id=None)} because column names don't match During handling of the above exception, another exception occurred: Traceback (most recent call last): File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1542, in compute_config_parquet_and_info_response parquet_operations = convert_to_parquet(builder) File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1156, in convert_to_parquet builder.download_and_prepare( File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1027, in download_and_prepare self._download_and_prepare( File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1122, in _download_and_prepare self._prepare_split(split_generator, **prepare_split_kwargs) File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1882, in _prepare_split for job_id, done, content in self._prepare_split_single( File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 2013, in _prepare_split_single raise DatasetGenerationCastError.from_cast_error( datasets.exceptions.DatasetGenerationCastError: An error occurred while generating the dataset All the data files must have the same columns, but at some point there are 2 new columns ({'pert_id', 'gene_id'}) and 2 missing columns ({'Metadata_mmoles_per_liter', 'cell_bid'}). This happened while the csv dataset builder was generating data using /tmp/hf-datasets-cache/medium/datasets/74656290791168-config-parquet-and-info-liuganghuggingface-InfoAl-fea82507/downloads/76a00af91259422aaa92e91a5550f4c0bee4d20fe602d29c07f1d55ecbe3cc33 Please either edit the data files to have matching columns, or separate them into different configurations (see docs at https://hf.co/docs/hub/datasets-manual-configuration#multiple-configurations)
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cell_bid
string | mol_id
string | smiles
string | inchikey
string | Metadata_mmoles_per_liter
float64 |
---|---|---|---|---|
cb2 | m25219 | CNC[C@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@@H]1C | FOLOUAULJSJVDY | 4.973595 |
cb3 | m25219 | CNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@@H](C)CO)C[C@H]1C | FOLOUAULJSJVDY | 4.912934 |
cb4 | m25219 | CNC[C@@H]1OCc2cnnn2CCCC(=O)N([C@H](C)CO)C[C@H]1C | FOLOUAULJSJVDY | 5.012874 |
cb16 | m13874 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)CCC(F)(F)F)OCc2cn(nn2)CCCC1=O | CMMUKIKJYLMGMW | 5.107148 |
cb17 | m13874 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)CCC(F)(F)F | CMMUKIKJYLMGMW | 5.034691 |
cb18 | m13874 | C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)CCC(F)(F)F | CMMUKIKJYLMGMW | 4.941934 |
cb20 | m34082 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)C1CC1 | HEIBNMHSSNMFIU | 5.00412 |
cb21 | m34082 | C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(=O)C1CC1 | HEIBNMHSSNMFIU | 4.954627 |
cb28 | m104318 | CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C | UOJDQXZVAPFQKD | 5.000144 |
cb29 | m104318 | CC(C)COC(=O)N(C)C[C@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@@H]1C | UOJDQXZVAPFQKD | 5.032085 |
cb30 | m104318 | CC(C)COC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@H](C)CO)C[C@H]1C | UOJDQXZVAPFQKD | 5.011832 |
cb31 | m49502 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)OCc2cn(nn2)CCCC1=O | JYOVEVCXPRGJRX | 5.018675 |
cb32 | m49502 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccccc1F | JYOVEVCXPRGJRX | 5.006231 |
cb33 | m49502 | C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)S(=O)(=O)c1ccccc1F | JYOVEVCXPRGJRX | 4.977088 |
cb34 | m49502 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccccc1F | JYOVEVCXPRGJRX | 4.931146 |
cb43 | m10239 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccnc1 | BVMGYWBUQYFDAA | 5.149776 |
cb44 | m10239 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccnc1 | BVMGYWBUQYFDAA | 4.968992 |
cb50 | m38344 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(O)=Nc2ccccc2)OCc2cn(nn2)CCCC1=O | HYHIJLYQTCYSKX | 4.915798 |
cb51 | m38344 | C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(O)=Nc1ccccc1 | HYHIJLYQTCYSKX | 4.963155 |
cb52 | m38344 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(O)=Nc1ccccc1 | HYHIJLYQTCYSKX | 4.984176 |
cb53 | m4916 | COc1ccc(S(=O)(=O)N(C)C[C@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@@H]2C)cc1 | AWVASGRLDZTAAI | 5.066855 |
cb54 | m4916 | COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@@H](C)CO)C[C@H]2C)cc1 | AWVASGRLDZTAAI | 5.08034 |
cb55 | m4916 | COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cn(nn3)CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1 | AWVASGRLDZTAAI | 5.03069 |
cb63 | m3262 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(O)=NC1CCCCC1 | APDMZOWNVCUUKT | 4.955348 |
cb64 | m3262 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(O)=NC1CCCCC1 | APDMZOWNVCUUKT | 4.900951 |
cb75 | m19343 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | DMKVVNQLOZTLAB | 5.129618 |
cb76 | m19343 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | DMKVVNQLOZTLAB | 5.050917 |
cb79 | m17596 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(O)=Nc2ccc3c(c2)OCO3)OCc2cn(nn2)CCCC1=O | DEGZSTUNWMGQCY | 4.960436 |
cb80 | m17596 | C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(O)=Nc1ccc2c(c1)OCO2 | DEGZSTUNWMGQCY | 5.102178 |
cb81 | m17596 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(O)=Nc1ccc2c(c1)OCO2 | DEGZSTUNWMGQCY | 5.114419 |
cb112 | m87676 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O | QVHCTLOUCAXGOY | 4.99183 |
cb113 | m87676 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc2ccccc2c1 | QVHCTLOUCAXGOY | 5.042229 |
cb114 | m87676 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)S(=O)(=O)c1ccc2ccccc2c1 | QVHCTLOUCAXGOY | 5.089886 |
cb122 | m74326 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3cccnc3c2)OCc2cnnn2CCCC1=O | OLIWWUKSUJJEPA | 5.061489 |
cb123 | m74326 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2cccnc2c1 | OLIWWUKSUJJEPA | 5.056791 |
cb132 | m118392 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2cccc3c2OCCCO3)OCc2cnnn2CCCC1=O | XBPVHNZVBFLVIV | 5.078081 |
cb133 | m118392 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc2c1OCCCO2 | XBPVHNZVBFLVIV | 5.137466 |
cb134 | m118392 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1cccc2c1OCCCO2 | XBPVHNZVBFLVIV | 5.017247 |
cb144 | m44422 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Oc2ccc3ccccc3c2)OCc2cn(nn2)CCCC1=O | JATGFWCPGFHVCF | 4.997495 |
cb145 | m44422 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Oc1ccc2ccccc2c1 | JATGFWCPGFHVCF | 5.036435 |
cb146 | m114164 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 | WIMCLPXWPPGBKL | 4.974357 |
cb147 | m114164 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Oc2cccc3ccccc23)OCc2cnnn2CCCC1=O | WIMCLPXWPPGBKL | 4.995321 |
cb148 | m114164 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12 | WIMCLPXWPPGBKL | 4.958227 |
cb149 | m114164 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 | WIMCLPXWPPGBKL | 5.064662 |
cb150 | m114164 | C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Oc1cccc2ccccc12 | WIMCLPXWPPGBKL | 5.150687 |
cb151 | m114164 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Oc1cccc2ccccc12 | WIMCLPXWPPGBKL | 5.11385 |
cb152 | m117701 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(O)=Nc2cccc(Oc3ccccn3)c2)OCc2cn(nn2)CCCC1=O | WYPGSQIBOYUSAK | 5.034041 |
cb153 | m117701 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(O)=Nc1cccc(Oc2ccccn2)c1 | WYPGSQIBOYUSAK | 5.047267 |
cb154 | m117701 | C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)C(O)=Nc1cccc(Oc2ccccn2)c1 | WYPGSQIBOYUSAK | 4.980676 |
cb155 | m29255 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(O)=Nc2cccc(Oc3ccccn3)c2)OCc2cnnn2CCCC1=O | GHLJLHKVBJDFKH | 5.126035 |
cb156 | m29255 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(O)=Nc1cccc(Oc2ccccn2)c1 | GHLJLHKVBJDFKH | 5.038213 |
cb157 | m29255 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(O)=Nc2cccc(Oc3ccccn3)c2)OCc2cnnn2CCCC1=O | GHLJLHKVBJDFKH | 4.978223 |
cb158 | m29255 | C[C@@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(O)=Nc1cccc(Oc2ccccn2)c1 | GHLJLHKVBJDFKH | 5.078717 |
cb177 | m15555 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)OCc2cnnn2CCCC1=O | CUSMSBFNEHNGNQ | 5.061069 |
cb178 | m15555 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1 | CUSMSBFNEHNGNQ | 5.133731 |
cb179 | m9586 | CN1C(=O)c2cc(N=C(O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(O)=NCC3CCCCC3)CC[C@H]21 | BSKZHQCAOYVBFU | 5.041411 |
cb180 | m9586 | CN1C(=O)c2cc(N=C(O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(O)=NCC3CCCCC3)CC[C@H]21 | BSKZHQCAOYVBFU | 4.974543 |
cb181 | m9586 | CN1C(=O)c2cc(N=C(O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(O)=NCC3CCCCC3)CC[C@@H]21 | BSKZHQCAOYVBFU | 5.02425 |
cb182 | m9586 | CN1C(=O)c2cc(N=C(O)c3cccc(F)c3)ccc2OC[C@H]2O[C@H](CC(O)=NCC3CCCCC3)CC[C@@H]21 | BSKZHQCAOYVBFU | 4.956548 |
cb183 | m9586 | CN1C(=O)c2cc(N=C(O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@@H](CC(O)=NCC3CCCCC3)CC[C@H]21 | BSKZHQCAOYVBFU | 5.005746 |
cb184 | m9586 | CN1C(=O)c2cc(N=C(O)c3cccc(F)c3)ccc2OC[C@@H]2O[C@H](CC(O)=NCC3CCCCC3)CC[C@@H]21 | BSKZHQCAOYVBFU | 4.998815 |
cb185 | m9586 | CN1C(=O)c2cc(N=C(O)c3cccc(F)c3)ccc2OC[C@H]2O[C@@H](CC(O)=NCC3CCCCC3)CC[C@H]21 | BSKZHQCAOYVBFU | 5.021769 |
cb193 | m30781 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCCC)N(Cc3cocn3)[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCCC)N(Cc3cocn3)[C@@H]21 | GOSQUEMGCNFWKR | 5.01289 |
cb194 | m30781 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCCC)N(Cc3cocn3)[C@H]21.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCCC)N(Cc3cocn3)[C@H]21 | GOSQUEMGCNFWKR | 5.003229 |
cb195 | m87694 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCCOC)[C@@H]2N1Cc1nccs1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCCOC)[C@@H]2N1Cc1nccs1 | QVJUFKVGYWDMAL | 5.050051 |
cb196 | m87694 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCCOC)[C@H]2N1Cc1nccs1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCCOC)[C@H]2N1Cc1nccs1 | QVJUFKVGYWDMAL | 4.976527 |
cb199 | m15883 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1CC1CCOCC1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1CC1CCOCC1 | CWELBPBUWGSKQY | 4.984858 |
cb200 | m15883 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CCOCC1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1CC1CCOCC1 | CWELBPBUWGSKQY | 5.047031 |
cb201 | m63493 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCC(F)(F)F)N(C(=O)c3cccnc3)[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCC(F)(F)F)N(C(=O)c3cccnc3)[C@@H]21 | MMSVXHZGTZHGPG | 5.068956 |
cb202 | m63493 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCC(F)(F)F)N(C(=O)c3cccnc3)[C@H]21.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCC(F)(F)F)N(C(=O)c3cccnc3)[C@H]21 | MMSVXHZGTZHGPG | 4.982435 |
cb203 | m11816 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCc3cc(F)cc(F)c3)[C@H]2N1S(C)(=O)=O.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCc3cc(F)cc(F)c3)[C@H]2N1S(C)(=O)=O | CCZGDERCCJEOFJ | 4.993372 |
cb204 | m40324 | C/C=C/c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(O)=NCc2ccc3c(c2)OCO3)[C@H]1CO.C/C=C\c1ccc2n(c1=O)C[C@@H]1N[C@H]2[C@H](C(O)=NCc2ccc3c(c2)OCO3)[C@H]1CO | IHPZOKOAQWUWOA | 5.058472 |
cb205 | m40324 | C/C=C/c1ccc2n(c1=O)C[C@H]1N[C@@H]2[C@@H](C(O)=NCc2ccc3c(c2)OCO3)[C@@H]1CO.C/C=C\c1ccc2n(c1=O)C[C@H]1N[C@@H]2[C@@H](C(O)=NCc2ccc3c(c2)OCO3)[C@@H]1CO | IHPZOKOAQWUWOA | 5.005379 |
cb208 | m75157 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1S(=O)(=O)c1cccc(C)c1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)[C@@H]2N1S(=O)(=O)c1cccc(C)c1 | OPJCSXFNIRQLBQ | 4.970894 |
cb209 | m75157 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)[C@H]2N1S(=O)(=O)c1cccc(C)c1 | OPJCSXFNIRQLBQ | 5.046707 |
cb210 | m33105 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCc3cccc(OC)c3)N[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCc3cccc(OC)c3)N[C@@H]21 | GZTMFBFGJVKLKE | 5.004025 |
cb211 | m33105 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCc3cccc(OC)c3)N[C@H]21.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCc3cccc(OC)c3)N[C@H]21 | GZTMFBFGJVKLKE | 5.003749 |
cb214 | m61000 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NC3CCC3)[C@@H]2N1S(=O)(=O)c1cn(C)cn1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NC3CCC3)[C@@H]2N1S(=O)(=O)c1cn(C)cn1 | MAYPJGPMDPCVRU | 5.013725 |
cb215 | m61000 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NC3CCC3)[C@H]2N1S(=O)(=O)c1cn(C)cn1 | MAYPJGPMDPCVRU | 4.994823 |
cb216 | m65679 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1ccc(F)cc1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)N(C)C)[C@@H]2N1C(=O)c1ccc(F)cc1 | MWRJRRDCKGAZGY | 5.025057 |
cb217 | m65679 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1ccc(F)cc1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)N(C)C)[C@H]2N1C(=O)c1ccc(F)cc1 | MWRJRRDCKGAZGY | 4.997863 |
cb218 | m17434 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCC)[C@@H]2N1Cc1cccc(Cl)c1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCC)[C@@H]2N1Cc1cccc(Cl)c1 | DDLCGIHGNSZQJS | 5.013044 |
cb219 | m17434 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCC)[C@H]2N1Cc1cccc(Cl)c1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCC)[C@H]2N1Cc1cccc(Cl)c1 | DDLCGIHGNSZQJS | 5.009739 |
cb220 | m5891 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCC)N(Cc3ccccc3Cl)[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCC)N(Cc3ccccc3Cl)[C@@H]21 | BBJDFTMDCDCETN | 4.980708 |
cb221 | m5891 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCC)N(Cc3ccccc3Cl)[C@H]21.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCC)N(Cc3ccccc3Cl)[C@H]21 | BBJDFTMDCDCETN | 5.044683 |
cb222 | m38021 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)N(CCc3ccccc3)[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(=O)OC)N(CCc3ccccc3)[C@@H]21 | HWXVAOXZBVDFCJ | 4.999661 |
cb223 | m38021 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)N(CCc3ccccc3)[C@H]21.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(=O)OC)N(CCc3ccccc3)[C@H]21 | HWXVAOXZBVDFCJ | 4.994211 |
cb224 | m115136 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCCc3cn(C)cn3)[C@@H]2N1C(=O)CC | WMZNZTBMFPTLSB | 5.007921 |
cb225 | m115136 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCCc3cn(C)cn3)[C@H]2N1C(=O)CC.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCCc3cn(C)cn3)[C@H]2N1C(=O)CC | WMZNZTBMFPTLSB | 5.015007 |
cb226 | m64942 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCC3CCCCC3)[C@@H]2N1C(C)=O.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCC3CCCCC3)[C@@H]2N1C(C)=O | MTFSLJXEIRKOKM | 5.013939 |
cb227 | m64942 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCC3CCCCC3)[C@H]2N1C(C)=O.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCC3CCCCC3)[C@H]2N1C(C)=O | MTFSLJXEIRKOKM | 5.006081 |
cb230 | m59020 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=Nc3nccs3)N(Cc3cc(F)ccc3F)[C@@H]21.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=Nc3nccs3)N(Cc3cc(F)ccc3F)[C@@H]21 | LROWCOSISYCRIQ | 5.047529 |
cb231 | m59020 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=Nc3nccs3)N(Cc3cc(F)ccc3F)[C@H]21.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=Nc3nccs3)N(Cc3cc(F)ccc3F)[C@H]21 | LROWCOSISYCRIQ | 5.007773 |
cb232 | m84316 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCCC)[C@@H]2N1C(O)=Nc1cc(F)ccc1F.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCCC)[C@@H]2N1C(O)=Nc1cc(F)ccc1F | QFZYXZULAIJTQK | 4.993766 |
cb233 | m84316 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCCC)[C@H]2N1C(O)=Nc1cc(F)ccc1F.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCCC)[C@H]2N1C(O)=Nc1cc(F)ccc1F | QFZYXZULAIJTQK | 4.998789 |
cb234 | m37932 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NC3CCC3)[C@@H]2N1C(=O)c1ccccn1.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NC3CCC3)[C@@H]2N1C(=O)c1ccccn1 | HWNQSPGDBFKSOQ | 5.005149 |
cb235 | m37932 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NC3CCC3)[C@H]2N1C(=O)c1ccccn1.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NC3CCC3)[C@H]2N1C(=O)c1ccccn1 | HWNQSPGDBFKSOQ | 5.058564 |
cb238 | m29024 | C/C=C/c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCc3ccc(F)cc3)[C@@H]2N1CCC.C/C=C\c1ccc2n(c1=O)C[C@H]1[C@H](CO)[C@@H](C(O)=NCc3ccc(F)cc3)[C@@H]2N1CCC | GGIDMMYQUXUKCO | 5.034635 |
cb239 | m29024 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCc3ccc(F)cc3)[C@H]2N1CCC.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=NCc3ccc(F)cc3)[C@H]2N1CCC | GGIDMMYQUXUKCO | 5.018146 |
cb242 | m86093 | C/C=C/c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=N[C@@H](C)c3ccccc3)[C@H]2N1CC.C/C=C\c1ccc2n(c1=O)C[C@@H]1[C@@H](CO)[C@H](C(O)=N[C@@H](C)c3ccccc3)[C@H]2N1CC | QNYIUHHVJKFROO | 4.963266 |
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