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KANGYONGMA
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ChemicalTrainDataset

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The dataset generation failed
Error code:   DatasetGenerationError
Exception:    TypeError
Message:      Couldn't cast array of type struct<Hepatobiliary disorders: string, Metabolism and nutrition disorders: string, Eye disorders: string, Musculoskeletal and connective tissue disorders: string, Gastrointestinal disorders: string, Immune system disorders: string, Reproductive system and breast disorders: string, Neoplasms benign, malignant and unspecified (incl cysts and polyps): string, Endocrine disorders: string, Vascular disorders: string, Blood and lymphatic system disorders: string, Skin and subcutaneous tissue disorders: string, Congenital, familial and genetic disorders: string, Respiratory, thoracic and mediastinal disorders: string, Psychiatric disorders: string, Renal and urinary disorders: string, Pregnancy, puerperium and perinatal conditions: string, Ear and labyrinth disorders: string, Cardiac disorders: string, Nervous system disorders: string> to string
Traceback:    Traceback (most recent call last):
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 1831, in _prepare_split_single
                  writer.write_table(table)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/arrow_writer.py", line 644, 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 2272, in table_cast
                  return cast_table_to_schema(table, schema)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2223, in cast_table_to_schema
                  arrays = [
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2224, in <listcomp>
                  cast_array_to_feature(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 1795, in wrapper
                  return pa.chunked_array([func(chunk, *args, **kwargs) for chunk in array.chunks])
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 1795, in <listcomp>
                  return pa.chunked_array([func(chunk, *args, **kwargs) for chunk in array.chunks])
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 2086, in cast_array_to_feature
                  return array_cast(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 1797, in wrapper
                  return func(array, *args, **kwargs)
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/table.py", line 1950, in array_cast
                  raise TypeError(f"Couldn't cast array of type {_short_str(array.type)} to {_short_str(pa_type)}")
              TypeError: Couldn't cast array of type struct<Hepatobiliary disorders: string, Metabolism and nutrition disorders: string, Eye disorders: string, Musculoskeletal and connective tissue disorders: string, Gastrointestinal disorders: string, Immune system disorders: string, Reproductive system and breast disorders: string, Neoplasms benign, malignant and unspecified (incl cysts and polyps): string, Endocrine disorders: string, Vascular disorders: string, Blood and lymphatic system disorders: string, Skin and subcutaneous tissue disorders: string, Congenital, familial and genetic disorders: string, Respiratory, thoracic and mediastinal disorders: string, Psychiatric disorders: string, Renal and urinary disorders: string, Pregnancy, puerperium and perinatal conditions: string, Ear and labyrinth disorders: string, Cardiac disorders: string, Nervous system disorders: string> to string
              
              The above exception was the direct cause of the following exception:
              
              Traceback (most recent call last):
                File "/src/services/worker/src/worker/job_runners/config/parquet_and_info.py", line 1456, 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 1055, in convert_to_parquet
                  builder.download_and_prepare(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 894, in download_and_prepare
                  self._download_and_prepare(
                File "/src/services/worker/.venv/lib/python3.9/site-packages/datasets/builder.py", line 970, 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 1702, 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 1858, in _prepare_split_single
                  raise DatasetGenerationError("An error occurred while generating the dataset") from e
              datasets.exceptions.DatasetGenerationError: An error occurred while generating the dataset

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input
string
output
string
task
string
split
string
original_reaction_smiles_with_atom_mapping
list
C1CCOC1.CCN(CC)CC.CS(=O)(=O)Cl.CS(C)=O.N[C@@H]1CC2=CC=C(CN3C=C(CO)C(C(F)(F)F)=N3)C=C2C1
CS(=O)(=O)N[C@@H]1CC2=CC=C(CN3C=C(CO)C(C(F)(F)F)=N3)C=C2C1
forward_synthesis
train
[ "[NH2:1][C@H:2]1[CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([CH2:11][N:12]3[CH:16]=[C:15]([CH2:17][OH:18])[C:14]([C:19]([F:22])([F:21])[F:20])=[N:13]3)[CH:8]=2)[CH2:3]1.C(N(CC)CC)C.[CH3:30][S:31](Cl)(=[O:33])=[O:32]>O1CCCC1.CS(C)=O>[OH:18][CH2:17][C:15]1[C:14]([C:19]([F:22])([F:21])[F:20])=[N:13][N:12]([CH2:11][C:7]2[CH:8]=[C:9]3[C:4](=[CH:5][CH:6]=2)[CH2:3][C@@H:2]([NH:1][S:31]([CH3:30])(=[O:33])=[O:32])[CH2:10]3)[CH:16]=1" ]
C1CCOC1.CCN(CC)CC.CS(=O)(=O)Cl.CS(C)=O.N[C@H]1CC2=CC=C(CN3C=C(CO)C(C(F)(F)F)=N3)C=C2C1
CS(=O)(=O)N[C@H]1CC2=CC=C(CN3C=C(CO)C(C(F)(F)F)=N3)C=C2C1
forward_synthesis
train
[ "[NH2:1][C@@H:2]1[CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([CH2:11][N:12]3[CH:16]=[C:15]([CH2:17][OH:18])[C:14]([C:19]([F:22])([F:21])[F:20])=[N:13]3)[CH:8]=2)[CH2:3]1.C(N(CC)CC)C.[CH3:30][S:31](Cl)(=[O:33])=[O:32]>C1COCC1.CS(C)=O>[OH:18][CH2:17][C:15]1[C:14]([C:19]([F:22])([F:21])[F:20])=[N:13][N:12]([CH2:11][C:7]2[CH:8]=[C:9]3[C:4](=[CH:5][CH:6]=2)[CH2:3][C@H:2]([NH:1][S:31]([CH3:30])(=[O:33])=[O:32])[CH2:10]3)[CH:16]=1" ]
COC1=CC(/C=C/C(=O)CC(=O)/C=C/C2=CC=C(N(C)C)C=C2)=CC=C1O.COC1=CC=C(O)C=C1/C=C/C(=O)CC(=O)/C=C/C1=CC(O)=CC=C1OC
COC1=CC=C(O)C=C1CCC(=O)CC(=O)CCC1=CC(O)=CC=C1OC
forward_synthesis
train
[ "[OH:1][C:2]1[CH:3]=[CH:4][C:5]([O:26][CH3:27])=[C:6](/[CH:8]=[CH:9]/[C:10](=[O:25])[CH2:11][C:12](=[O:24])/[CH:13]=[CH:14]/[C:15]2[CH:20]=[C:19]([OH:21])[CH:18]=[CH:17][C:16]=2[O:22][CH3:23])[CH:7]=1.CN(C)C1C=CC(/C=C/C(=O)CC(=O)/C=C/C2C=CC(O)=C(OC)C=2)=CC=1>>[OH:21][C:19]1[CH:18]=[CH:17][C:16]([O:22][CH3:23])=[C:15]([CH2:14][CH2:13][C:12](=[O:24])[CH2:11][C:10](=[O:25])[CH2:9][CH2:8][C:6]2[CH:7]=[C:2]([OH:1])[CH:3]=[CH:4][C:5]=2[O:26][CH3:27])[CH:20]=1" ]
CC[SiH](CC)CC.O=C(O)C(F)(F)F.O=C1N(C(C2=CC=CC=C2)C2=CC=CC=C2)C2=CC=CC(Br)=C2C12COC1=CC3=C(C=C12)OCCO3
O=C1NC2=CC=CC(Br)=C2C12COC1=CC3=C(C=C12)OCCO3
forward_synthesis
train
[ "[Br:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[C:4]1([C:36]3[C:27](=[CH:28][C:29]4[O:34][CH2:33][CH2:32][O:31][C:30]=4[CH:35]=3)[O:26][CH2:25]1)[C:5](=[O:24])[N:6]2C(C1C=CC=CC=1)C1C=CC=CC=1.C([SiH](CC)CC)C.FC(F)(F)C(O)=O>>[Br:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[C:4]1([C:36]3[C:27](=[CH:28][C:29]4[O:34][CH2:33][CH2:32][O:31][C:30]=4[CH:35]=3)[O:26][CH2:25]1)[C:5](=[O:24])[NH:6]2" ]
CC(=O)[O-].CC(C)(C)OC(=O)C1=CC=C(CCC2=CC=CC=C2)C=C1N.CC(C)C1=CC(C(C)C)=C(C2=CC=CC=C2P(C2CCCCC2)C2CCCCC2)C(C(C)C)=C1.CC1=CC=CC(Br)=C1.CC1=CC=CC=C1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.O=C([O-])[O-].[Cs+].[Pd+2].[Pd]
CC1=CC=CC(NC2=CC(CCC3=CC=CC=C3)=CC=C2C(=O)OC(C)(C)C)=C1
forward_synthesis
train
[ "[NH2:1][C:2]1[CH:14]=[C:13]([CH2:15][CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH:12]=[CH:11][C:3]=1[C:4]([O:6][C:7]([CH3:10])([CH3:9])[CH3:8])=[O:5].Br[C:24]1[CH:25]=[C:26]([CH3:30])[CH:27]=[CH:28][CH:29]=1.C(=O)([O-])[O-].[Cs+].[Cs+].C1(P(C2CCCCC2)C2C=CC=CC=2C2C(C(C)C)=CC(C(C)C)=CC=2C(C)C)CCCCC1>C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1(C)C=CC=CC=1>[CH3:30][C:26]1[CH:25]=[C:24]([CH:29]=[CH:28][CH:27]=1)[NH:1][C:2]1[CH:14]=[C:13]([CH2:15][CH2:16][C:17]2[CH:18]=[CH:19][CH:20]=[CH:21][CH:22]=2)[CH:12]=[CH:11][C:3]=1[C:4]([O:6][C:7]([CH3:10])([CH3:9])[CH3:8])=[O:5]" ]
CCOC(=O)C1=CC=C(C)C(NC2=NC=CC(C3=NC=CN=C3C)=N2)=C1.CCOC(=O)C1=CC=C(NC2=NC=CC(C3=CC=CN=C3)=N2)C=C1
CC1=CC=C(C(=O)O)C=C1NC1=NC=CC(C2=NC=CN=C2C)=N1
forward_synthesis
train
[ "C([O:3][C:4](=[O:26])[C:5]1[CH:10]=[CH:9][C:8]([CH3:11])=[C:7]([NH:12][C:13]2[N:18]=[C:17]([C:19]3[C:24]([CH3:25])=[N:23][CH:22]=[CH:21][N:20]=3)[CH:16]=[CH:15][N:14]=2)[CH:6]=1)C.C(OC(=O)C1C=CC(NC2N=C(C3C=NC=CC=3)C=CN=2)=CC=1)C>>[CH3:11][C:8]1[CH:9]=[CH:10][C:5]([C:4]([OH:26])=[O:3])=[CH:6][C:7]=1[NH:12][C:13]1[N:18]=[C:17]([C:19]2[C:24]([CH3:25])=[N:23][CH:22]=[CH:21][N:20]=2)[CH:16]=[CH:15][N:14]=1" ]
CN(C)CCCO.COCCOC1=CC2=C(NC3=CC=C(SC4=NC=CN4C)C(Cl)=C3)C(C#N)=CN=C2C=C1F
COCCOC1=CC2=C(NC3=CC=C(SC4=NC=CN4C)C(Cl)=C3)C(C#N)=CN=C2C=C1OCCCN(C)C
forward_synthesis
train
[ "[Cl:1][C:2]1[CH:3]=[C:4]([NH:15][C:16]2[C:25]3[C:20](=[CH:21][C:22](F)=[C:23]([O:26][CH2:27][CH2:28][O:29][CH3:30])[CH:24]=3)[N:19]=[CH:18][C:17]=2[C:32]#[N:33])[CH:5]=[CH:6][C:7]=1[S:8][C:9]1[N:10]([CH3:14])[CH:11]=[CH:12][N:13]=1.[CH3:34][N:35]([CH3:40])[CH2:36][CH2:37][CH2:38][OH:39]>>[Cl:1][C:2]1[CH:3]=[C:4]([NH:15][C:16]2[C:25]3[C:20](=[CH:21][C:22]([O:39][CH2:38][CH2:37][CH2:36][N:35]([CH3:40])[CH3:34])=[C:23]([O:26][CH2:27][CH2:28][O:29][CH3:30])[CH:24]=3)[N:19]=[CH:18][C:17]=2[C:32]#[N:33])[CH:5]=[CH:6][C:7]=1[S:8][C:9]1[N:10]([CH3:14])[CH:11]=[CH:12][N:13]=1" ]
CCCCC1=C(CC2=CC=C(C3=CC=CC=C3C#N)C=C2)C(=O)NC(C)=N1.CCOC(C)=O.CN(C)C=O.FC1=CC=CC(CBr)=C1F.O=C([O-])[O-].[K+]
CCCCC1=C(CC2=CC=C(C3=CC=CC=C3C#N)C=C2)C(=O)N(CC2=CC=CC(F)=C2F)C(C)=N1
forward_synthesis
train
[ "[CH2:1]([C:5]1[N:6]=[C:7]([CH3:27])[NH:8][C:9](=[O:26])[C:10]=1[CH2:11][C:12]1[CH:17]=[CH:16][C:15]([C:18]2[C:19]([C:24]#[N:25])=[CH:20][CH:21]=[CH:22][CH:23]=2)=[CH:14][CH:13]=1)[CH2:2][CH2:3][CH3:4].C(=O)([O-])[O-].[K+].[K+].Br[CH2:35][C:36]1[CH:41]=[CH:40][CH:39]=[C:38]([F:42])[C:37]=1[F:43].CN(C)C=O>C(OCC)(=O)C>[CH2:1]([C:5]1[N:6]=[C:7]([CH3:27])[N:8]([CH2:35][C:36]2[CH:41]=[CH:40][CH:39]=[C:38]([F:42])[C:37]=2[F:43])[C:9](=[O:26])[C:10]=1[CH2:11][C:12]1[CH:17]=[CH:16][C:15]([C:18]2[C:19]([C:24]#[N:25])=[CH:20][CH:21]=[CH:22][CH:23]=2)=[CH:14][CH:13]=1)[CH2:2][CH2:3][CH3:4]" ]
CN(C)C=O.NC1=C(F)C=CC=C1CCNC1CCN(CC2=CC=CC=C2)CC1.O=C(N1C=CN=C1)N1C=CN=C1
O=C1NC2=C(F)C=CC=C2CCN1C1CCN(CC2=CC=CC=C2)CC1
forward_synthesis
train
[ "C1N=CN([C:6](N2C=NC=C2)=[O:7])C=1.[NH2:13][C:14]1[C:19]([F:20])=[CH:18][CH:17]=[CH:16][C:15]=1[CH2:21][CH2:22][NH:23][CH:24]1[CH2:29][CH2:28][N:27]([CH2:30][C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[CH2:26][CH2:25]1>CN(C=O)C>[CH2:30]([N:27]1[CH2:28][CH2:29][CH:24]([N:23]2[CH2:22][CH2:21][C:15]3[CH:16]=[CH:17][CH:18]=[C:19]([F:20])[C:14]=3[NH:13][C:6]2=[O:7])[CH2:25][CH2:26]1)[C:31]1[CH:32]=[CH:33][CH:34]=[CH:35][CH:36]=1" ]
CC1=CN=C(NC2=CC=C(OC3CCN(C(=O)OC(C)(C)C)CC3)C=C2)N=C1CCC1=CC=CC=C1CC(N)=O.ClCCl.O=C(O)C(F)(F)F
CC1=CN=C(NC2=CC=C(OC3CCNCC3)C=C2)N=C1CCC1=CC=CC=C1CC(N)=O
forward_synthesis
train
[ "C(O)(C(F)(F)F)=O.[NH2:8][C:9](=[O:47])[CH2:10][C:11]1[CH:46]=[CH:45][CH:44]=[CH:43][C:12]=1[CH2:13][CH2:14][C:15]1[C:20]([CH3:21])=[CH:19][N:18]=[C:17]([NH:22][C:23]2[CH:42]=[CH:41][C:26]([O:27][CH:28]3[CH2:33][CH2:32][N:31](C(OC(C)(C)C)=O)[CH2:30][CH2:29]3)=[CH:25][CH:24]=2)[N:16]=1>C(Cl)Cl>[CH3:21][C:20]1[C:15]([CH2:14][CH2:13][C:12]2[CH:43]=[CH:44][CH:45]=[CH:46][C:11]=2[CH2:10][C:9]([NH2:8])=[O:47])=[N:16][C:17]([NH:22][C:23]2[CH:42]=[CH:41][C:26]([O:27][CH:28]3[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]3)=[CH:25][CH:24]=2)=[N:18][CH:19]=1" ]
C1CCC2=NCCCN2CC1.C=CS(C)(=O)=O.CC#N.CC1(C)OB(C2=CNN=C2)OC1(C)C
CC1(C)OB(C2=CN(CCS(C)(=O)=O)N=C2)OC1(C)C
forward_synthesis
train
[ "[CH3:1][C:2]1([CH3:14])[C:6]([CH3:8])([CH3:7])[O:5][B:4]([C:9]2[CH:10]=[N:11][NH:12][CH:13]=2)[O:3]1.[CH3:15][S:16]([CH:19]=[CH2:20])(=[O:18])=[O:17].C1CCN2C(=NCCC2)CC1>C(#N)C>[CH3:15][S:16]([CH2:19][CH2:20][N:12]1[CH:13]=[C:9]([B:4]2[O:5][C:6]([CH3:7])([CH3:8])[C:2]([CH3:14])([CH3:1])[O:3]2)[CH:10]=[N:11]1)(=[O:18])=[O:17]" ]
CC(C)(C)OC(=O)NC1(C2=CC=C(C3=C(C4=CC=CC=C4)N4N=C(Cl)C=CC4=N3)C=C2)CCC1.CO.Cl.ClCCl.[Na+].[OH-]
NC1(C2=CC=C(C3=C(C4=CC=CC=C4)N4N=C(Cl)C=CC4=N3)C=C2)CCC1
forward_synthesis
train
[ "[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([C:29]3[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=3)=[C:9]([C:11]3[CH:16]=[CH:15][C:14]([C:17]4([NH:21]C(=O)OC(C)(C)C)[CH2:20][CH2:19][CH2:18]4)=[CH:13][CH:12]=3)[N:10]=2)[N:7]=1.C(Cl)Cl.Cl.[OH-].[Na+]>CO>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([C:29]3[CH:30]=[CH:31][CH:32]=[CH:33][CH:34]=3)=[C:9]([C:11]3[CH:12]=[CH:13][C:14]([C:17]4([NH2:21])[CH2:18][CH2:19][CH2:20]4)=[CH:15][CH:16]=3)[N:10]=2)[N:7]=1" ]
CC(=O)O.CCN1N=CC2=C(Cl)C(C(=O)C3=CC=C(F)C=C3)=CN=C21.Cl.NO
CCN1N=CC2=C1N=CC1=C(C3=CC=C(F)C=C3)ON=C12
forward_synthesis
train
[ "Cl[C:2]1[C:7]([C:8](=[O:16])[C:9]2[CH:14]=[CH:13][C:12]([F:15])=[CH:11][CH:10]=2)=[CH:6][N:5]=[C:4]2[N:17]([CH2:20][CH3:21])[N:18]=[CH:19][C:3]=12.Cl.[NH2:23]O.Cl>C(O)(=O)C>[CH2:20]([N:17]1[C:4]2[N:5]=[CH:6][C:7]3[C:2](=[N:23][O:16][C:8]=3[C:9]3[CH:14]=[CH:13][C:12]([F:15])=[CH:11][CH:10]=3)[C:3]=2[CH:19]=[N:18]1)[CH3:21]" ]
CC(C)(C)C1=CC=C(OC[C@@H]2CO2)C=C1.CCN(C(C)C)C(C)C.Cl.O=C1C(=O)C2=CC=CC=C2C2=C1SCC1(CCN(C3CCNCC3)CC1)O2
CC(C)(C)C1=CC=C(OC[C@@H](O)CN2CCC(N3CCC4(CC3)CSC3=C(O4)C4=CC=CC=C4C(=O)C3=O)CC2)C=C1
forward_synthesis
train
[ "Cl.Cl.[NH:3]1[CH2:8][CH2:7][CH:6]([N:9]2[CH2:14][CH2:13][C:12]3([O:19][C:18]4[C:20]5[C:25]([C:26](=[O:29])[C:27](=[O:28])[C:17]=4[S:16][CH2:15]3)=[CH:24][CH:23]=[CH:22][CH:21]=5)[CH2:11][CH2:10]2)[CH2:5][CH2:4]1.[C:30]([C:34]1[CH:44]=[CH:43][C:37]([O:38][CH2:39][C@@H:40]2[CH2:42][O:41]2)=[CH:36][CH:35]=1)([CH3:33])([CH3:32])[CH3:31].CCN(C(C)C)C(C)C>>[C:30]([C:34]1[CH:44]=[CH:43][C:37]([O:38][CH2:39][C@@H:40]([OH:41])[CH2:42][N:3]2[CH2:4][CH2:5][CH:6]([N:9]3[CH2:14][CH2:13][C:12]4([O:19][C:18]5[C:20]6[C:25]([C:26](=[O:29])[C:27](=[O:28])[C:17]=5[S:16][CH2:15]4)=[CH:24][CH:23]=[CH:22][CH:21]=6)[CH2:11][CH2:10]3)[CH2:7][CH2:8]2)=[CH:36][CH:35]=1)([CH3:31])([CH3:32])[CH3:33]" ]
CC(C)(C)C1=CC(N)=C(C(=O)[O-])S1.CN.C[Al](C)C.ClCCl
CNC(=O)C1=C(N)C=C(C(C)(C)C)S1
forward_synthesis
train
[ "[NH2:1][C:2]1[CH:6]=[C:5]([C:7]([CH3:10])([CH3:9])[CH3:8])[S:4][C:3]=1[C:11]([O-:13])=O.C[Al](C)C.[CH3:18][NH2:19]>C(Cl)Cl>[CH3:18][NH:19][C:11]([C:3]1[S:4][C:5]([C:7]([CH3:10])([CH3:9])[CH3:8])=[CH:6][C:2]=1[NH2:1])=[O:13]" ]
ClCCl.N#CC1CCNCC1.O.O=C(Cl)CCl.O=C([O-])[O-].[Na+]
N#CC1CCN(C(=O)CCl)CC1
forward_synthesis
train
[ "[Cl:1][CH2:2][C:3](Cl)=[O:4].[C:6]([CH:8]1[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]1)#[N:7].C([O-])([O-])=O.[Na+].[Na+].O>C(Cl)Cl>[Cl:1][CH2:2][C:3]([N:11]1[CH2:12][CH2:13][CH:8]([C:6]#[N:7])[CH2:9][CH2:10]1)=[O:4]" ]
C1=CC=NC=C1.CCOC(=O)Cl.CCOC(C)=O.CN(CC(O)CO)C(=O)OC(C)(C)C
CCOC(=O)OCC(CNC)OC(=O)OCC.Cl
forward_synthesis
train
[ "[OH:1][CH:2]([CH2:13][OH:14])[CH2:3][N:4]([CH3:12])C(=O)OC(C)(C)C.N1C=CC=CC=1.[C:21]([Cl:26])(=[O:25])[O:22][CH2:23][CH3:24].[C:27]([O:30][CH2:31][CH3:32])(=[O:29])C>>[ClH:26].[C:21](=[O:25])([O:14][CH2:13][CH:2]([O:1][C:27](=[O:29])[O:30][CH2:31][CH3:32])[CH2:3][NH:4][CH3:12])[O:22][CH2:23][CH3:24]", "C(OC(=O)[N:7]([CH2:9][CH:10]([OH:13])[CH2:11][OH:12])[CH3:8])(C)(C)C.N1C=CC=CC=1.[C:21]([Cl:26])(=[O:25])[O:22][CH2:23][CH3:24].[C:27]([O:30][CH2:31][CH3:32])(=[O:29])C>>[ClH:26].[C:21](=[O:25])([O:12][CH2:11][CH:10]([O:13][C:27](=[O:29])[O:30][CH2:31][CH3:32])[CH2:9][NH:7][CH3:8])[O:22][CH2:23][CH3:24]" ]
C=C(C)C1=CC=C2CCN(C(=O)CN3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)C2=C1.CO.[Pd]
CC(C)C1=CC=C2CCN(C(=O)CN3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)C2=C1
forward_synthesis
train
[ "[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([CH2:14][C:15]([N:17]2[C:25]3[C:20](=[CH:21][CH:22]=[C:23]([C:26]([CH3:28])=[CH2:27])[CH:24]=3)[CH2:19][CH2:18]2)=[O:16])[CH2:10][C@H:9]1[CH3:29])=[O:7])([CH3:4])([CH3:3])[CH3:2]>[Pd].CO>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([CH2:14][C:15]([N:17]2[C:25]3[C:20](=[CH:21][CH:22]=[C:23]([CH:26]([CH3:28])[CH3:27])[CH:24]=3)[CH2:19][CH2:18]2)=[O:16])[CH2:10][C@H:9]1[CH3:29])=[O:7])([CH3:4])([CH3:3])[CH3:2]" ]
CC1=CC(C(F)(F)F)=CC=C1B(O)O.COC1=CC(N)=CC=C1Br.NC1=CC=C(Br)C(Cl)=C1.OB(O)C1=CC=C(C(F)(F)F)C=C1
COC1=CC(N)=CC=C1C1=CC=C(C(F)(F)F)C=C1C
forward_synthesis
train
[ "Br[C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[CH:4][C:3]=1[O:9][CH3:10].[CH3:11][C:12]1[CH:17]=[C:16]([C:18]([F:21])([F:20])[F:19])[CH:15]=[CH:14][C:13]=1B(O)O.BrC1C=CC(N)=CC=1Cl.FC(F)(F)C1C=CC(B(O)O)=CC=1>>[CH3:10][O:9][C:3]1[CH:4]=[C:5]([NH2:6])[CH:7]=[CH:8][C:2]=1[C:13]1[CH:14]=[CH:15][C:16]([C:18]([F:19])([F:21])[F:20])=[CH:17][C:12]=1[CH3:11]" ]
CC1=CC=CC(C2=NC(CO[C@@H]3CCC[C@H](OCCCN=[N+]=[N-])C3)=C(C)O2)=C1.CO.[H][H].[Pd]
CC1=CC=CC(C2=NC(CO[C@H]3CCC[C@@H](OCCCN)C3)=C(C)O2)=C1
forward_synthesis
train
[ "[N:1]([CH2:4][CH2:5][CH2:6][O:7][C@H:8]1[CH2:13][CH2:12][CH2:11][C@@H:10]([O:14][CH2:15][C:16]2[N:17]=[C:18]([C:22]3[CH:23]=[C:24]([CH3:28])[CH:25]=[CH:26][CH:27]=3)[O:19][C:20]=2[CH3:21])[CH2:9]1)=[N+]=[N-].[H][H]>CO.[Pd]>[CH3:21][C:20]1[O:19][C:18]([C:22]2[CH:23]=[C:24]([CH3:28])[CH:25]=[CH:26][CH:27]=2)=[N:17][C:16]=1[CH2:15][O:14][C@H:10]1[CH2:11][CH2:12][CH2:13][C@@H:8]([O:7][CH2:6][CH2:5][CH2:4][NH2:1])[CH2:9]1" ]
C1COCCO1.CCC[C@@H](C)OC1=NC(N)=C2N=C(OC)N(CCC3CCCO3)C2=N1.CO
CCC[C@@H](C)OC1=NC(N)=C2NC(=O)N(CCC3CCCO3)C2=N1
forward_synthesis
train
[ "[CH3:1][C@@H:2]([O:6][C:7]1[N:15]=[C:14]2[C:10]([N:11]=[C:12]([O:23]C)[N:13]2[CH2:16][CH2:17][CH:18]2[CH2:22][CH2:21][CH2:20][O:19]2)=[C:9]([NH2:25])[N:8]=1)[CH2:3][CH2:4][CH3:5].O1CCOCC1>CO>[NH2:25][C:9]1[N:8]=[C:7]([O:6][C@H:2]([CH3:1])[CH2:3][CH2:4][CH3:5])[N:15]=[C:14]2[C:10]=1[NH:11][C:12](=[O:23])[N:13]2[CH2:16][CH2:17][CH:18]1[CH2:22][CH2:21][CH2:20][O:19]1" ]
CC(C)(C)[Si](C)(C)OCC1=CN=C(F)C(C2=CC=C(OCC(F)(F)F)N=C2)=C1.CCC[N+](CCC)(CCC)CCC.CCOC(C)=O.CO.C[N+]1([O-])CCOCC1.C[O-].ClCCl.O.O=[Ru](=O)(=O)[O-].[Na+]
COC1=NC=C(C=O)C=C1C1=CC=C(OCC(F)(F)F)N=C1
forward_synthesis
train
[ "[Si]([O:8][CH2:9][C:10]1[CH:11]=[C:12]([C:17]2[CH:18]=[N:19][C:20]([O:23][CH2:24][C:25]([F:28])([F:27])[F:26])=[CH:21][CH:22]=2)[C:13](F)=[N:14][CH:15]=1)(C(C)(C)C)(C)C.CO.C[O-].[Na+].C[N+]1([O-])CC[O:38][CH2:37]C1>[Ru]([O-])(=O)(=O)=O.C([N+](CCC)(CCC)CCC)CC.C(Cl)Cl.CCOC(C)=O.O>[CH3:37][O:38][C:13]1[C:12]([C:17]2[CH:18]=[N:19][C:20]([O:23][CH2:24][C:25]([F:26])([F:27])[F:28])=[CH:21][CH:22]=2)=[CH:11][C:10]([CH:9]=[O:8])=[CH:15][N:14]=1" ]
CC(C)(C)OC(=O)COC[C@@H]1CCNC1.CC1=C(C(=O)O)SC(NC(=N)N)=N1.CO
CC1=C(C(=O)N2CC[C@@H](COCC(=O)OC(C)(C)C)C2)SC(NC(=N)N)=N1
forward_synthesis
train
[ "[NH:1]([C:5]1[S:6][C:7]([C:11]([OH:13])=O)=[C:8]([CH3:10])[N:9]=1)[C:2]([NH2:4])=[NH:3].[NH:14]1[CH2:18][CH2:17][C@@H:16]([CH2:19][O:20][CH2:21][C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[CH2:15]1>CO>[NH:1]([C:5]1[S:6][C:7]([C:11]([N:14]2[CH2:18][CH2:17][C@@H:16]([CH2:19][O:20][CH2:21][C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[CH2:15]2)=[O:13])=[C:8]([CH3:10])[N:9]=1)[C:2]([NH2:4])=[NH:3]" ]
CO.O=C1C(=O)C2=C(ON=C2C2=CC=CC=C2)C2=CC=CC=C12
N=C(C1=C(O)C(=O)C2=CC=CC=C2C1=O)C1=CC=CC=C1
forward_synthesis
train
[ "[C:1]1([C:7]2[C:11]3[C:12](=[O:21])[C:13](=[O:20])[C:14]4[C:19]([C:10]=3[O:9][N:8]=2)=[CH:18][CH:17]=[CH:16][CH:15]=4)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1>CO>[C:7]([C:11]1[C:10](=[O:9])[C:19]2[C:14]([C:13](=[O:20])[C:12]=1[OH:21])=[CH:15][CH:16]=[CH:17][CH:18]=2)(=[NH:8])[C:1]1[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1" ]
C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1=CC=CC=C1.CC(=O)N(C1=CC=C(Cl)C=C1)[C@@H]1C[C@H](C)N(C(=O)C2=CC=C(O)C=C2)C2=CC=CC=C21.CC(C)(CCO)N1C=CN=C1.CCOC(=O)/N=N/C(=O)OCC
CC(=O)N(C1=CC=C(Cl)C=C1)[C@@H]1C[C@H](C)N(C(=O)C2=CC=C(OCCC(C)(C)N3C=CN=C3)C=C2)C2=CC=CC=C21
forward_synthesis
train
[ "[N:1]1([C:6]([CH3:11])([CH3:10])[CH2:7][CH2:8][OH:9])[CH:5]=[CH:4][N:3]=[CH:2]1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.[Cl:31][C:32]1[CH:37]=[CH:36][C:35]([N:38]([C@H:42]2[C:51]3[C:46](=[CH:47][CH:48]=[CH:49][CH:50]=3)[N:45]([C:52](=[O:60])[C:53]3[CH:58]=[CH:57][C:56](O)=[CH:55][CH:54]=3)[C@@H:44]([CH3:61])[CH2:43]2)[C:39](=[O:41])[CH3:40])=[CH:34][CH:33]=1.CCOC(/N=N/C(OCC)=O)=O>C1C=CC=CC=1>[Cl:31][C:32]1[CH:33]=[CH:34][C:35]([N:38]([C@H:42]2[C:51]3[C:46](=[CH:47][CH:48]=[CH:49][CH:50]=3)[N:45]([C:52](=[O:60])[C:53]3[CH:58]=[CH:57][C:56]([O:9][CH2:8][CH2:7][C:6]([N:1]4[CH:5]=[CH:4][N:3]=[CH:2]4)([CH3:11])[CH3:10])=[CH:55][CH:54]=3)[C@@H:44]([CH3:61])[CH2:43]2)[C:39](=[O:41])[CH3:40])=[CH:36][CH:37]=1" ]
C1CCOC1.CC1=CC=CC=C1.CC[C@H](O)[C@@H](C)C(=O)N1C(=O)OC[C@H]1CC1=CC=CC=C1.CNOC.C[Al](C)C.Cl.ClCCl
CC[C@H](O)[C@@H](C)C(=O)N(C)OC
forward_synthesis
train
[ "C1(C)C=CC=CC=1.C[Al](C)C.C1C[O:15][CH2:14]C1.Cl.CNOC.C([C@@H]1CO[C:31](=O)[N:30]1[C:35](=[O:42])[C@H:36]([CH3:41])[C@@H:37]([OH:40])[CH2:38][CH3:39])C1C=CC=CC=1>ClCCl.C1COCC1.ClCCl>[OH:40][C@@H:37]([CH2:38][CH3:39])[C@@H:36]([CH3:41])[C:35]([N:30]([O:15][CH3:14])[CH3:31])=[O:42]" ]
C1=CC=C2NC=CC2=C1.CC(C)(C)OC(=O)N1C2=CC=C(Cl)C=C2C2=CC3=C(C(O)=C21)N(C(=O)OC(C)(C)C)C1=CC=C(Cl)C=C31.CC(C)(C)OC(=O)N1CCC[C@H]1CO
ClC1=CC=C2NC3=C(OC[C@@H]4CCCN4)C4=C(C=C3C2=C1)C1=CC(Cl)=CC=C1N4
forward_synthesis
train
[ "[NH:1]1[C:9]2[C:4](=CC=C[CH:8]=2)[CH:3]=[CH:2]1.C([N:17]1[C:29]2[C:28]([OH:30])=[C:27]3[N:31](C(OC(C)(C)C)=O)[C:32]4[CH:33]=[CH:34][C:35]([Cl:38])=[CH:36][C:37]=4[C:26]3=[CH:25][C:24]=2[C:23]2[C:18]1=[CH:19][CH:20]=[C:21]([Cl:46])[CH:22]=2)(OC(C)(C)C)=O.C(OC(N1CCC[C@H]1CO)=O)(C)(C)C>>[Cl:38][C:35]1[CH:36]=[C:37]2[C:32](=[CH:33][CH:34]=1)[NH:31][C:27]1[C:28]([O:30][CH2:8][C@@H:9]3[CH2:4][CH2:3][CH2:2][NH:1]3)=[C:29]3[NH:17][C:18]4[CH:19]=[CH:20][C:21]([Cl:46])=[CH:22][C:23]=4[C:24]3=[CH:25][C:26]2=1" ]
CCO.CN1C(=O)C(=O)C2=C(Cl)C=C(Cl)C=C21.NN.O.[NaH]
CN1C(=O)CC2=C(Cl)C=C(Cl)C=C21
forward_synthesis
train
[ "[CH3:1][N:2]1[C:12]2[C:7](=[C:8]([Cl:14])[CH:9]=[C:10]([Cl:13])[CH:11]=2)[C:5](=O)[C:3]1=[O:4].NN.[Na].O>C(O)C>[CH3:1][N:2]1[C:12]2[C:7](=[C:8]([Cl:14])[CH:9]=[C:10]([Cl:13])[CH:11]=2)[CH2:5][C:3]1=[O:4]" ]
CC1=CSC2=NC=NC(Cl)=C12.CCN(CC)CC.CCO.COC1=CC=CC2=C1CC(N)C2
COC1=CC=CC2=C1CC(NC1=NC=NC3=C1C(C)=CS3)C2
forward_synthesis
train
[ "[NH2:1][CH:2]1[CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][C:8]=2[O:11][CH3:12])[CH2:3]1.Cl[C:14]1[C:15]2[C:22]([CH3:23])=[CH:21][S:20][C:16]=2[N:17]=[CH:18][N:19]=1.C(N(CC)CC)C>C(O)C>[CH3:12][O:11][C:8]1[CH:7]=[CH:6][CH:5]=[C:4]2[C:9]=1[CH2:10][CH:2]([NH:1][C:14]1[C:15]3[C:22]([CH3:23])=[CH:21][S:20][C:16]=3[N:17]=[CH:18][N:19]=1)[CH2:3]2" ]
CCN(CC)CC.COC1=CC2=NC=CC(OC3=CC(C)=C(N)C=C3C)=C2C=C1OC.COC1=CC=C(N)C(OC)=N1.ClC(Cl)Cl.ClCCl.O=C(OC(Cl)(Cl)Cl)OC(Cl)(Cl)Cl.O=C([O-])O.[Na+]
COC1=CC=C(NC(=O)NC2=CC(C)=C(OC3=CC=NC4=CC(OC)=C(OC)C=C34)C=C2C)C(OC)=N1
forward_synthesis
train
[ "[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[N:9]=[CH:8][CH:7]=[C:6]2[O:15][C:16]1[C:22]([CH3:23])=[CH:21][C:19]([NH2:20])=[C:18]([CH3:24])[CH:17]=1.Cl[C:26](Cl)([O:28]C(=O)OC(Cl)(Cl)Cl)Cl.[NH2:37][C:38]1[C:39]([O:46][CH3:47])=[N:40][C:41]([O:44][CH3:45])=[CH:42][CH:43]=1.C(=O)([O-])O.[Na+]>C(Cl)(Cl)Cl.C(N(CC)CC)C.ClCCl>[CH3:47][O:46][C:39]1[C:38]([NH:37][C:26]([NH:20][C:19]2[CH:21]=[C:22]([CH3:23])[C:16]([O:15][C:6]3[C:5]4[C:10](=[CH:11][C:12]([O:13][CH3:14])=[C:3]([O:2][CH3:1])[CH:4]=4)[N:9]=[CH:8][CH:7]=3)=[CH:17][C:18]=2[CH3:24])=[O:28])=[CH:43][CH:42]=[C:41]([O:44][CH3:45])[N:40]=1" ]
CCO.CCOC(=O)C=C(C1=CC=C(OC)C=C1)C1=CC=C(OC)C=C1.[Na+].[OH-]
COC1=CC=C(C(=C(C)C(=O)O)C2=CC=C(OC)C=C2)C=C1
forward_synthesis
train
[ "[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]([C:16]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[CH:18][CH:17]=2)=[CH:10][C:11]([O:13]CC)=[O:12])=[CH:5][CH:4]=1.[OH-].[Na+].[CH2:26](O)C>>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([C:9]([C:16]2[CH:17]=[CH:18][C:19]([O:22][CH3:23])=[CH:20][CH:21]=2)=[C:10]([CH3:26])[C:11]([OH:13])=[O:12])=[CH:7][CH:8]=1" ]
CO.CSCC[C@@H](CCO)NC(=O)OC(C)(C)C.O.[Na+].[O-][I+3]([O-])([O-])[O-]
CS(=O)CC[C@@H](CCO)NC(=O)OC(C)(C)C
forward_synthesis
train
[ "I([O-])(=O)(=O)=[O:2].[Na+].[OH:7][CH2:8][CH2:9][C@@H:10]([NH:15][C:16](=[O:22])[O:17][C:18]([CH3:21])([CH3:20])[CH3:19])[CH2:11][CH2:12][S:13][CH3:14]>O.CO>[OH:7][CH2:8][CH2:9][C@@H:10]([NH:15][C:16](=[O:22])[O:17][C:18]([CH3:19])([CH3:21])[CH3:20])[CH2:11][CH2:12][S:13]([CH3:14])=[O:2]" ]
CCOC(=O)C(C)Br.COC1=CC(F)=C(F)C=C1C1=CC=C(OCC2=CC=C3C=NN(CC(=O)O)C3=C2)C=C1.COC1=CC(F)=C(F)C=C1C1=CC=C(OCC2=CC=C3C=NNC3=C2)C=C1
COC1=CC(F)=C(F)C=C1C1=CC=C(OCC2=CC=C3C=NN(CCC(=O)O)C3=C2)C=C1
forward_synthesis
train
[ "[F:1][C:2]1[C:7]([F:8])=[CH:6][C:5]([C:9]2[CH:14]=[CH:13][C:12]([O:15][CH2:16][C:17]3[CH:25]=[C:24]4[C:20]([CH:21]=[N:22][NH:23]4)=[CH:19][CH:18]=3)=[CH:11][CH:10]=2)=[C:4]([O:26][CH3:27])[CH:3]=1.Br[CH:29]([CH3:35])[C:30]([O:32]CC)=[O:31].FC1C(F)=CC(C2C=CC(OCC3C=C4C(C=NN4CC(O)=O)=CC=3)=CC=2)=C(OC)C=1>>[F:1][C:2]1[C:7]([F:8])=[CH:6][C:5]([C:9]2[CH:10]=[CH:11][C:12]([O:15][CH2:16][C:17]3[CH:25]=[C:24]4[C:20]([CH:21]=[N:22][N:23]4[CH2:35][CH2:29][C:30]([OH:32])=[O:31])=[CH:19][CH:18]=3)=[CH:13][CH:14]=2)=[C:4]([O:26][CH3:27])[CH:3]=1" ]
CC(C)N.ClC1=NC(Cl)=NC(Cl)=N1.[Na+].[OH-]
CC(C)NC1=NC(Cl)=NC(Cl)=N1
forward_synthesis
train
[ "[N:1]1[C:8]([Cl:9])=[N:7][C:5](Cl)=[N:4][C:2]=1[Cl:3].[CH:10]([NH2:13])([CH3:12])[CH3:11].[OH-].[Na+]>>[Cl:9][C:8]1[N:1]=[C:2]([Cl:3])[N:4]=[C:5]([NH:13][CH:10]([CH3:12])[CH3:11])[N:7]=1" ]
CCCCCCCC/C=C\CCCCCCCC(=O)OCCNCCOC(=O)CCCCCCC/C=C\CCCCCCCC.CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.CN(C)CCSCC(=O)O.CO.Cl.ClCCl.O.O=C(O)C(F)(F)F.O=C([O-])[O-].[K+]
CCCCCCCC/C=C\CCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCC/C=C\CCCCCCCC)C(=O)CSCCN(C)C
forward_synthesis
train
[ "OC(C(F)(F)F)=O.[C:8]([O:27][CH2:28][CH2:29][NH:30][CH2:31][CH2:32][O:33][C:34](=[O:52])[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH2:40][CH2:41]/[CH:42]=[CH:43]\\[CH2:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH3:51])(=[O:26])[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]/[CH:16]=[CH:17]\\[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH3:25].C([O-])([O-])=O.[K+].[K+].[CH3:59][N:60]([CH3:68])[CH2:61][CH2:62][S:63][CH2:64][C:65](O)=[O:66].CCN=C=NCCCN(C)C.Cl>C(Cl)Cl.CN(C1C=CN=CC=1)C.CO.O>[C:8]([O:27][CH2:28][CH2:29][N:30]([C:65](=[O:66])[CH2:64][S:63][CH2:62][CH2:61][N:60]([CH3:68])[CH3:59])[CH2:31][CH2:32][O:33][C:34](=[O:52])[CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH2:40][CH2:41]/[CH:42]=[CH:43]\\[CH2:44][CH2:45][CH2:46][CH2:47][CH2:48][CH2:49][CH2:50][CH3:51])(=[O:26])[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]/[CH:16]=[CH:17]\\[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH3:25]" ]
CCC1=NC=C(C2(O)CCC(=O)CC2)S1.CN1N=C(NCC(=O)NC2CNC2)C2=CC(C(F)(F)F)=CC=C21.O=C(O)C(F)(F)F
CCC1=NC=C(C2(O)CCC(N3CC(NC(=O)CNC4=NN(C)C5=CC=C(C(F)(F)F)C=C45)C3)CC2)S1
forward_synthesis
train
[ "OC(C(F)(F)F)=O.[NH:8]1[CH2:11][CH:10]([NH:12][C:13](=[O:30])[CH2:14][NH:15][C:16]2[C:24]3[C:19](=[CH:20][CH:21]=[C:22]([C:25]([F:28])([F:27])[F:26])[CH:23]=3)[N:18]([CH3:29])[N:17]=2)[CH2:9]1.[CH2:31]([C:33]1[S:34][C:35]([C:38]2([OH:45])[CH2:43][CH2:42][C:41](=O)[CH2:40][CH2:39]2)=[CH:36][N:37]=1)[CH3:32]>>[CH2:31]([C:33]1[S:34][C:35]([C:38]2([OH:45])[CH2:39][CH2:40][CH:41]([N:8]3[CH2:9][CH:10]([NH:12][C:13](=[O:30])[CH2:14][NH:15][C:16]4[C:24]5[C:19](=[CH:20][CH:21]=[C:22]([C:25]([F:27])([F:26])[F:28])[CH:23]=5)[N:18]([CH3:29])[N:17]=4)[CH2:11]3)[CH2:42][CH2:43]2)=[CH:36][N:37]=1)[CH3:32]" ]
CCN(CC)CC.CCOC(=O)C1=CNN=C1NN.CN(C)C=O.COC(=O)N=C(SC)C(=NC1=CC=C(C2=NOC(C)=N2)C=C1)C1=CC(OC)=C2OCCOC2=C1F.Cl
CCOC(=O)C1=C(N2N=C(C(NC3=CC=C(C4=NOC(C)=N4)C=C3)C3=CC(OC)=C4OCCOC4=C3F)NC2=O)NN=C1
forward_synthesis
train
[ "Cl.Cl.[CH2:3]([O:5][C:6]([C:8]1[C:9]([NH:13][NH2:14])=[N:10][NH:11][CH:12]=1)=[O:7])[CH3:4].C[O:16][C:17](=O)[N:18]=[C:19](SC)[C:20]([C:34]1[CH:43]=[C:42]([O:44][CH3:45])[C:37]2[O:38][CH2:39][CH2:40][O:41][C:36]=2[C:35]=1[F:46])=[N:21][C:22]1[CH:27]=[CH:26][C:25]([C:28]2[N:32]=[C:31]([CH3:33])[O:30][N:29]=2)=[CH:24][CH:23]=1.C(N(CC)CC)C>CN(C=O)C>[CH2:3]([O:5][C:6]([C:8]1[CH:12]=[N:11][NH:10][C:9]=1[N:13]1[C:17](=[O:16])[NH:18][C:19]([CH:20]([C:34]2[CH:43]=[C:42]([O:44][CH3:45])[C:37]3[O:38][CH2:39][CH2:40][O:41][C:36]=3[C:35]=2[F:46])[NH:21][C:22]2[CH:27]=[CH:26][C:25]([C:28]3[N:32]=[C:31]([CH3:33])[O:30][N:29]=3)=[CH:24][CH:23]=2)=[N:14]1)=[O:7])[CH3:4]" ]
CN1CC2CCC1CN2C(=O)C1=CC=CC=C1.Cl
CN1CC2CCC1CN2
forward_synthesis
train
[ "[C:1]([N:9]1[CH2:14][CH:13]2[CH2:15][CH2:16][CH:10]1[CH2:11][N:12]2C)(=O)C1C=CC=CC=1>Cl>[CH3:1][N:9]1[CH2:14][CH:13]2[CH2:15][CH2:16][CH:10]1[CH2:11][NH:12]2" ]
CCOC(C)=O.CCSC1=NC2=C(C)C=CN=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2)C=C1.CO.ClCCl.O.O=C(OO)C1=CC=CC(Cl)=C1
CCS(=O)(=O)C1=NC2=C(C)C=CN=C2N1CC1=CC=C(C2=CC=CC=C2C2=NN=NN2)C=C1
forward_synthesis
train
[ "[CH2:1]([S:3][C:4]1[N:13]([CH2:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=3[C:27]3[NH:31][N:30]=[N:29][N:28]=3)=[CH:17][CH:16]=2)[C:7]2=[N:8][CH:9]=[CH:10][C:11]([CH3:12])=[C:6]2[N:5]=1)[CH3:2].ClC1C=CC=C(C(OO)=[O:40])C=1.[OH2:43].C(OCC)(=O)C>ClCCl.CO>[CH2:1]([S:3]([C:4]1[N:13]([CH2:14][C:15]2[CH:16]=[CH:17][C:18]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=3[C:27]3[NH:31][N:30]=[N:29][N:28]=3)=[CH:19][CH:20]=2)[C:7]2=[N:8][CH:9]=[CH:10][C:11]([CH3:12])=[C:6]2[N:5]=1)(=[O:40])=[O:43])[CH3:2]" ]
BrC1=CC=C2C=NC=CC2=C1.C1=CC=C(P(C2=CC=CC=C2)C2=CC=C3C=CC=CC3=C2C2=C3C=CC=CC3=CC=C2P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(=O)[O-].CC1=CC=CC=C1.CCC(NC(=O)OCC1=CC=CC=C1)C1(C)CCC(N)CC1.O=C([O-])[O-].[Cs+].[Pd+2]
CCC(NC(=O)OCC1=CC=CC=C1)C1(C)CCC(NC2=CC=C3C=NC=CC3=C2)CC1
forward_synthesis
train
[ "Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[CH:8]=[N:7][CH:6]=[CH:5]2.[CH2:12]([O:19][C:20](=[O:33])[NH:21][CH:22]([C:25]1([CH3:32])[CH2:30][CH2:29][CH:28]([NH2:31])[CH2:27][CH2:26]1)[CH2:23][CH3:24])[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.C(=O)([O-])[O-].[Cs+].[Cs+].C1(P(C2C=CC=CC=2)C2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>C1(C)C=CC=CC=1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH2:12]([O:19][C:20](=[O:33])[NH:21][CH:22]([C:25]1([CH3:32])[CH2:30][CH2:29][CH:28]([NH:31][C:2]2[CH:3]=[C:4]3[C:9](=[CH:10][CH:11]=2)[CH:8]=[N:7][CH:6]=[CH:5]3)[CH2:27][CH2:26]1)[CH2:23][CH3:24])[C:13]1[CH:14]=[CH:15][CH:16]=[CH:17][CH:18]=1" ]
CC(=O)O.CC(=O)OC(C)=O.C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#N.[O-][Cl+3]([O-])([O-])O
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(N)=O
forward_synthesis
train
[ "[OH:1][C@:2]1([C:22]#[N:23])[CH2:7][CH2:6][C@H:5]2[C@H:8]3[C@H:18]([CH2:19][CH2:20][C@:3]12[CH3:4])[C@:16]1([CH3:17])[C:11](=[CH:12][C:13](=[O:21])[CH2:14][CH2:15]1)[CH2:10][CH2:9]3.Cl(O)(=O)(=O)=[O:25]>C(O)(=O)C.C(OC(=O)C)(=O)C>[OH:1][C@:2]1([C:22]([NH2:23])=[O:25])[CH2:7][CH2:6][C@H:5]2[C@H:8]3[C@H:18]([CH2:19][CH2:20][C@:3]12[CH3:4])[C@:16]1([CH3:17])[C:11](=[CH:12][C:13](=[O:21])[CH2:14][CH2:15]1)[CH2:10][CH2:9]3" ]
CC1(C)OB(C2=CC=CC3=C2C=NN3)OC1(C)C.N#CC1=CC2=NC(Cl)=NC(N3CCOCC3)=C2S1
N#CC1=CC2=NC(C3=CC=CC4=C3C=NN4)=NC(N3CCOCC3)=C2S1
forward_synthesis
train
[ "Cl[C:2]1[N:3]=[C:4]([N:13]2[CH2:18][CH2:17][O:16][CH2:15][CH2:14]2)[C:5]2[S:10][C:9]([C:11]#[N:12])=[CH:8][C:6]=2[N:7]=1.CC1(C)C(C)(C)OB([C:27]2[CH:35]=[CH:34][CH:33]=[C:32]3[C:28]=2[CH:29]=[N:30][NH:31]3)O1>>[NH:31]1[C:32]2[C:28](=[C:27]([C:2]3[N:3]=[C:4]([N:13]4[CH2:18][CH2:17][O:16][CH2:15][CH2:14]4)[C:5]4[S:10][C:9]([C:11]#[N:12])=[CH:8][C:6]=4[N:7]=3)[CH:35]=[CH:34][CH:33]=2)[CH:29]=[N:30]1" ]
B.C1CCOC1.CC(C)(C)OC(=O)N1CCN(C(=O)C2=CC(C3=CC=C(O)C=C3)=NC3=C2C(C2CC2)=NN3C2CCCCO2)CC1.CSC
CC(C)(C)OC(=O)N1CCN(CC2=CC(C3=CC=C(O)C=C3)=NC3=C2C(C2CC2)=NN3C2CCCCO2)CC1
forward_synthesis
train
[ "[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([C:14]([C:16]2[C:17]3[C:31]([CH:32]4[CH2:34][CH2:33]4)=[N:30][N:29]([CH:35]4[CH2:40][CH2:39][CH2:38][CH2:37][O:36]4)[C:18]=3[N:19]=[C:20]([C:22]3[CH:27]=[CH:26][C:25]([OH:28])=[CH:24][CH:23]=3)[CH:21]=2)=O)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].B.CSC>C1COCC1>[C:1]([O:5][C:6]([N:8]1[CH2:9][CH2:10][N:11]([CH2:14][C:16]2[CH:21]=[C:20]([C:22]3[CH:23]=[CH:24][C:25]([OH:28])=[CH:26][CH:27]=3)[N:19]=[C:18]3[N:29]([CH:35]4[CH2:40][CH2:39][CH2:38][CH2:37][O:36]4)[N:30]=[C:31]([CH:32]4[CH2:33][CH2:34]4)[C:17]=23)[CH2:12][CH2:13]1)=[O:7])([CH3:4])([CH3:2])[CH3:3]" ]
C1=CC=CC=C1.O=C(O)C1=CC=CC=C1SCC1=CC=CC=C1.O=S(Cl)Cl
O=C(Cl)C1=CC=CC=C1SCC1=CC=CC=C1
forward_synthesis
train
[ "[C:1]1([CH2:7][S:8][C:9]2[CH:17]=[CH:16][CH:15]=[CH:14][C:10]=2[C:11](O)=[O:12])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.S(Cl)([Cl:20])=O>C1C=CC=CC=1>[C:1]1([CH2:7][S:8][C:9]2[CH:17]=[CH:16][CH:15]=[CH:14][C:10]=2[C:11]([Cl:20])=[O:12])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1" ]
CC1(C)OC2=CC=NC=C2[C@@H](O)[C@@H]1Br.CS(C)=O.[H-].[Na+]
CC1(C)OC2=CC=NC=C2C2OC21
forward_synthesis
train
[ "[H-].[Na+].[CH3:3][C:4]1([CH3:16])[C@@H:13](Br)[C@H:12]([OH:15])[C:11]2[C:6](=[CH:7][CH:8]=[N:9][CH:10]=2)[O:5]1>CS(C)=O>[CH3:3][C:4]1([CH3:16])[CH:13]2[O:15][CH:12]2[C:11]2[C:6](=[CH:7][CH:8]=[N:9][CH:10]=2)[O:5]1" ]
CC1=CC=CC=C1.CCO.CO.COC1=CC=C(B2OC(C)(C)C(C)(C)O2)C(NC(=O)OC(C)(C)C)=C1.ClCCl.N#CC1=NC=CC=C1Br.O.O=C([O-])[O-].[K+]
COC1=CC=C2C(=C1)N=C(N)C1=NC=CC=C12
forward_synthesis
train
[ "[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6](B2OC(C)(C)C(C)(C)O2)=[C:7]([NH:9]C(=O)OC(C)(C)C)[CH:8]=1.Br[C:27]1[C:28]([C:33]#[N:34])=[N:29][CH:30]=[CH:31][CH:32]=1.C(=O)([O-])[O-].[K+].[K+]>C1(C)C=CC=CC=1.C(O)C.CO.ClCCl.O>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2=[C:27]3[C:28](=[C:33]([NH2:34])[N:9]=[C:7]2[CH:8]=1)[N:29]=[CH:30][CH:31]=[CH:32]3" ]
C1CCNC1.CN(C)C=O.CN1CC2=C(C3=NOC(CCl)=N3)N=CN2C2=CC=C(F)C=C2C1=O
CN1CC2=C(C3=NOC(CN4CCCC4)=N3)N=CN2C2=CC=C(F)C=C2C1=O
forward_synthesis
train
[ "Cl[CH2:2][C:3]1[O:7][N:6]=[C:5]([C:8]2[N:9]=[CH:10][N:11]3[C:17]4[CH:18]=[CH:19][C:20]([F:22])=[CH:21][C:16]=4[C:15](=[O:23])[N:14]([CH3:24])[CH2:13][C:12]=23)[N:4]=1.[NH:25]1[CH2:29][CH2:28][CH2:27][CH2:26]1>CN(C)C=O>[F:22][C:20]1[CH:19]=[CH:18][C:17]2[N:11]3[CH:10]=[N:9][C:8]([C:5]4[N:4]=[C:3]([CH2:2][N:25]5[CH2:29][CH2:28][CH2:27][CH2:26]5)[O:7][N:6]=4)=[C:12]3[CH2:13][N:14]([CH3:24])[C:15](=[O:23])[C:16]=2[CH:21]=1" ]
C1COCCO1.CCCCCC.CCCOC1=CC=C(C2=C(CC(=O)[O-])C(Br)=CS2)C=C1.CCOC(C)=O.ClCCl.O.O=C([O-])[O-].OB(O)C1=CC=CC=C1Cl.[K+]
CCCOC1=CC=C(C2=C(CC(=O)OC)C(C3=CC=CC=C3Cl)=CS2)C=C1
forward_synthesis
train
[ "Br[C:2]1[C:3]([CH2:17][C:18]([O-:20])=[O:19])=[C:4]([C:7]2[CH:12]=[CH:11][C:10]([O:13][CH2:14][CH2:15][CH3:16])=[CH:9][CH:8]=2)[S:5][CH:6]=1.[Cl:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=1B(O)O.[C:31]([O-])([O-])=O.[K+].[K+].ClCCl>O.CCOC(C)=O.CCCCCC.O1CCOCC1>[Cl:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=1[C:2]1[C:3]([CH2:17][C:18]([O:20][CH3:31])=[O:19])=[C:4]([C:7]2[CH:12]=[CH:11][C:10]([O:13][CH2:14][CH2:15][CH3:16])=[CH:9][CH:8]=2)[S:5][CH:6]=1" ]
C1=CNC=N1.C=C(P(=O)(OC)OC)S(=O)(=O)OC.C[Si](C)(C)Br.ClC(Cl)Cl.O
O=P(O)(O)C(CN1C=CN=C1)S(=O)(=O)O
forward_synthesis
train
[ "[NH:1]1[CH:5]=[CH:4][N:3]=[CH:2]1.C[O:7][P:8]([O:17]C)([C:10]([S:12]([O:15]C)(=[O:14])=[O:13])=[CH2:11])=[O:9].Br[Si](C)(C)C.O>C(Cl)(Cl)Cl>[N:1]1([CH2:11][CH:10]([P:8]([OH:17])([OH:9])=[O:7])[S:12]([OH:15])(=[O:14])=[O:13])[CH:5]=[CH:4][N:3]=[CH:2]1" ]
CC1=CC=CC=C1.COC(=O)[C@@H](O)CO[C@H](C)CO[Si](C(C)C)(C(C)C)C(C)C.C[Al](C)C.NC1=CC=C(F)C=N1
CC(C)[Si](OC[C@H](C)OC[C@H](O)C(=O)NC1=CC=C(F)C=N1)(C(C)C)C(C)C
forward_synthesis
train
[ "C[Al](C)C.[F:5][C:6]1[CH:7]=[CH:8][C:9]([NH2:12])=[N:10][CH:11]=1.[OH:13][C@@H:14]([CH2:19][O:20][C@H:21]([CH3:34])[CH2:22][O:23][Si:24]([CH:31]([CH3:33])[CH3:32])([CH:28]([CH3:30])[CH3:29])[CH:25]([CH3:27])[CH3:26])[C:15](OC)=[O:16]>C1(C)C=CC=CC=1>[F:5][C:6]1[CH:7]=[CH:8][C:9]([NH:12][C:15](=[O:16])[C@@H:14]([OH:13])[CH2:19][O:20][C@@H:21]([CH3:34])[CH2:22][O:23][Si:24]([CH:28]([CH3:30])[CH3:29])([CH:25]([CH3:26])[CH3:27])[CH:31]([CH3:32])[CH3:33])=[N:10][CH:11]=1" ]
CC(C)(C)OC(=O)CBr.CCOC(C)=O.CN(C)C=O.COC(=O)C1=CC=C(O)C=C1.O=C([O-])[O-].[Cs+]
COC(=O)C1=CC=C(OC(=O)COC(C)(C)C)C=C1
forward_synthesis
train
[ "Br[CH2:2][C:3]([O:5][C:6]([CH3:9])([CH3:8])[CH3:7])=O.[OH:10][C:11]1[CH:20]=[CH:19][C:14]([C:15]([O:17][CH3:18])=[O:16])=[CH:13][CH:12]=1.C([O-])([O-])=[O:22].[Cs+].[Cs+]>CN(C=O)C.C(OCC)(=O)C>[C:6]([O:5][CH2:3][C:2]([O:10][C:11]1[CH:12]=[CH:13][C:14]([C:15]([O:17][CH3:18])=[O:16])=[CH:19][CH:20]=1)=[O:22])([CH3:9])([CH3:8])[CH3:7]" ]
C1COCCO1.CC(C)(C)OC(=O)N1CCC[C@@H]1COC1=CC=C(CC2=CC=C(C3=NC=CO3)C=C2)C=C1.Cl
C1=COC(C2=CC=C(CC3=CC=C(OC[C@H]4CCCN4)C=C3)C=C2)=N1
forward_synthesis
train
[ "C(OC([N:8]1[CH2:12][CH2:11][CH2:10][C@@H:9]1[CH2:13][O:14][C:15]1[CH:20]=[CH:19][C:18]([CH2:21][C:22]2[CH:27]=[CH:26][C:25]([C:28]3[O:29][CH:30]=[CH:31][N:32]=3)=[CH:24][CH:23]=2)=[CH:17][CH:16]=1)=O)(C)(C)C.Cl.O1CCOCC1>>[NH:8]1[CH2:12][CH2:11][CH2:10][C@@H:9]1[CH2:13][O:14][C:15]1[CH:20]=[CH:19][C:18]([CH2:21][C:22]2[CH:27]=[CH:26][C:25]([C:28]3[O:29][CH:30]=[CH:31][N:32]=3)=[CH:24][CH:23]=2)=[CH:17][CH:16]=1" ]
CNC(=O)C1=CC(CO)=CC=N1.CO.Cl.O.[Mn+4].[O-2]
CNC(=O)C1=CC(C=O)=CC=N1
forward_synthesis
train
[ "O.Cl.[OH:3][CH2:4][C:5]1[CH:10]=[CH:9][N:8]=[C:7]([C:11]([NH:13][CH3:14])=[O:12])[CH:6]=1>CO.[O-2].[O-2].[Mn+4]>[CH:4]([C:5]1[CH:10]=[CH:9][N:8]=[C:7]([C:11]([NH:13][CH3:14])=[O:12])[CH:6]=1)=[O:3]" ]
CC1(C)OCC2(CO1)CC(=O)C1=CC(C3=CC=CC(C#N)=C3)=CC=C1O2.C[Si](C)(C)N=C=N[Si](C)(C)C.ClCCl.Cl[Ti](Cl)(Cl)Cl
N#C/N=C1\CC(CO)(CO)OC2=CC=C(C3=CC=CC(C#N)=C3)C=C12
forward_synthesis
train
[ "CC1(C)[O:7][CH2:6][C:5]2([CH2:16][C:15](=O)[C:14]3[C:9](=[CH:10][CH:11]=[C:12]([C:18]4[CH:19]=[C:20]([CH:23]=[CH:24][CH:25]=4)[C:21]#[N:22])[CH:13]=3)[O:8]2)[CH2:4][O:3]1.C[Si]([N:31]=[C:32]=[N:33][Si](C)(C)C)(C)C>C(Cl)Cl.Cl[Ti](Cl)(Cl)Cl>[C:21]([C:20]1[CH:19]=[C:18]([C:12]2[CH:13]=[C:14]3[C:9](=[CH:10][CH:11]=2)[O:8][C:5]([CH2:6][OH:7])([CH2:4][OH:3])[CH2:16]/[C:15]/3=[N:33]\\[C:32]#[N:31])[CH:25]=[CH:24][CH:23]=1)#[N:22]" ]
COC(OC)C1=CC=C2CCCN(C(=O)NC3=NC=C(Cl)C(NC4=CC=CC=C4S(=O)(=O)C(C)C)=N3)C2=N1.Cl.O
CC(C)S(=O)(=O)C1=CC=CC=C1NC1=NC(NC(=O)N2CCCC3=CC=C(C=O)N=C32)=NC=C1Cl
forward_synthesis
train
[ "[Cl:1][C:2]1[C:3]([NH:26][C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=2[S:33]([CH:36]([CH3:38])[CH3:37])(=[O:35])=[O:34])=[N:4][C:5]([NH:8][C:9]([N:11]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([CH:21](OC)[O:22]C)[N:19]=3)[CH2:14][CH2:13][CH2:12]2)=[O:10])=[N:6][CH:7]=1.Cl>O>[Cl:1][C:2]1[C:3]([NH:26][C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=2[S:33]([CH:36]([CH3:38])[CH3:37])(=[O:35])=[O:34])=[N:4][C:5]([NH:8][C:9]([N:11]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([CH:21]=[O:22])[N:19]=3)[CH2:14][CH2:13][CH2:12]2)=[O:10])=[N:6][CH:7]=1" ]
C1CCOC1.CCOC(=O)C1=C(C)N=C(N2C[C@H](C)N(CC3=CC=C(F)C=C3)C2=O)S1.Cl.O.[Li+].[OH-]
CC1=C(C(=O)O)SC(N2C[C@H](C)N(CC3=CC=C(F)C=C3)C2=O)=N1
forward_synthesis
train
[ "[F:1][C:2]1[CH:26]=[CH:25][C:5]([CH2:6][N:7]2[C@@H:11]([CH3:12])[CH2:10][N:9]([C:13]3[S:14][C:15]([C:19]([O:21]CC)=[O:20])=[C:16]([CH3:18])[N:17]=3)[C:8]2=[O:24])=[CH:4][CH:3]=1.[OH-].[Li+].Cl>O1CCCC1.O>[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:6][N:7]2[C@@H:11]([CH3:12])[CH2:10][N:9]([C:13]3[S:14][C:15]([C:19]([OH:21])=[O:20])=[C:16]([CH3:18])[N:17]=3)[C:8]2=[O:24])=[CH:25][CH:26]=1" ]
CC(=O)N(C)C.CC(C)(C(=O)Cl)C(=O)Cl.CNC1=CC(OCC2=CC=CC=C2)=CC=C1N.Cl.O
CN1C(=O)C(C)(C)C(=O)NC2=CC=C(OCC3=CC=CC=C3)C=C21
forward_synthesis
train
[ "[CH3:1][C:2]([CH3:9])([C:6](Cl)=[O:7])[C:3](Cl)=[O:4].CN(C)C(=O)C.Cl.[CH2:17]([O:24][C:25]1[CH:30]=[C:29]([NH:31][CH3:32])[C:28]([NH2:33])=[CH:27][CH:26]=1)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>O>[CH2:17]([O:24][C:25]1[CH:26]=[CH:27][C:28]2[NH:33][C:6](=[O:7])[C:2]([CH3:9])([CH3:1])[C:3](=[O:4])[N:31]([CH3:32])[C:29]=2[CH:30]=1)[C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=1" ]
CCCC1=NC2=CN=C3C=CC=CC3=C2N1CCCC(C)=NOC.CCCC1=NC2=CN=C3C=CC=CC3=C2N1CCCC=NOC
CCCC1=NC2=CN=C3C=CC=CC3=C2N1CCCC(C)NOC
forward_synthesis
train
[ "[CH3:1][O:2][N:3]=[C:4]([CH2:6][CH2:7][CH2:8][N:9]1[C:21]2[C:20]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[N:14]=[CH:13][C:12]=2[N:11]=[C:10]1[CH2:22][CH2:23][CH3:24])[CH3:5].CON=CCCCN1C2C3C=CC=CC=3N=CC=2N=C1CCC>>[CH3:1][O:2][NH:3][CH:4]([CH3:5])[CH2:6][CH2:7][CH2:8][N:9]1[C:21]2[C:20]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[N:14]=[CH:13][C:12]=2[N:11]=[C:10]1[CH2:22][CH2:23][CH3:24]" ]
C1=CC=C(P(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1CCOC1.C=CCO.CCOC(=O)/N=N/C(=O)OCC.O=C(O)C1=CC=C2C=C([N+](=O)[O-])C=CC2=N1
C=CCOC(=O)C1=CC=C2C=C([N+](=O)[O-])C=CC2=N1
forward_synthesis
train
[ "[C:1]([C:4]1[CH:13]=[CH:12][C:11]2[C:6](=[CH:7][CH:8]=[C:9]([N+:14]([O-:16])=[O:15])[CH:10]=2)[N:5]=1)([OH:3])=[O:2].[C:17]1(P(C2C=CC=CC=2)C2C=CC=CC=2)[CH:22]=CC=C[CH:18]=1.C(O)C=C.CCOC(/N=N/C(OCC)=O)=O>C1COCC1>[CH2:22]([O:2][C:1]([C:4]1[CH:13]=[CH:12][C:11]2[C:6](=[CH:7][CH:8]=[C:9]([N+:14]([O-:16])=[O:15])[CH:10]=2)[N:5]=1)=[O:3])[CH:17]=[CH2:18]" ]
NC1=CC=CC(OC2=CC=NC3=C2NC(=O)N3)=C1.O=C(Cl)C1=CC=CC(OC(F)(F)F)=C1F
O=C(NC1=CC=CC(OC2=CC=NC3=C2NC(=O)N3)=C1)C1=CC=CC(OC(F)(F)F)=C1F
forward_synthesis
train
[ "[NH2:1][C:2]1[CH:3]=[C:4]([CH:16]=[CH:17][CH:18]=1)[O:5][C:6]1[CH:11]=[CH:10][N:9]=[C:8]2[NH:12][C:13](=[O:15])[NH:14][C:7]=12.[F:19][C:20]1[C:28]([O:29][C:30]([F:33])([F:32])[F:31])=[CH:27][CH:26]=[CH:25][C:21]=1[C:22](Cl)=[O:23]>>[O:15]=[C:13]1[NH:12][C:8]2=[N:9][CH:10]=[CH:11][C:6]([O:5][C:4]3[CH:3]=[C:2]([NH:1][C:22](=[O:23])[C:21]4[CH:25]=[CH:26][CH:27]=[C:28]([O:29][C:30]([F:31])([F:32])[F:33])[C:20]=4[F:19])[CH:18]=[CH:17][CH:16]=3)=[C:7]2[NH:14]1" ]
C1CCOC1.CO.COC(=O)C(CC1=CC(C)=C2NN=CC2=C1)NC(=O)N1CCC(N2CC3=CC=CC=C3NC2=O)CC1.O.[Li+].[OH-]
CC1=CC(CC(NC(=O)N2CCC(N3CC4=CC=CC=C4NC3=O)CC2)C(=O)O)=CC2=C1NN=C2
forward_synthesis
train
[ "C[O:2][C:3](=[O:36])[CH:4]([NH:16][C:17]([N:19]1[CH2:24][CH2:23][CH:22]([N:25]2[CH2:34][C:33]3[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=3)[NH:27][C:26]2=[O:35])[CH2:21][CH2:20]1)=[O:18])[CH2:5][C:6]1[CH:7]=[C:8]2[C:12](=[C:13]([CH3:15])[CH:14]=1)[NH:11][N:10]=[CH:9]2.O1CCCC1.CO.[OH-].[Li+]>O>[CH3:15][C:13]1[CH:14]=[C:6]([CH2:5][CH:4]([NH:16][C:17]([N:19]2[CH2:20][CH2:21][CH:22]([N:25]3[CH2:34][C:33]4[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=4)[NH:27][C:26]3=[O:35])[CH2:23][CH2:24]2)=[O:18])[C:3]([OH:36])=[O:2])[CH:7]=[C:8]2[C:12]=1[NH:11][N:10]=[CH:9]2" ]
C1COCCO1.CC(C)(C)NC(=O)C1=CN(COCC[Si](C)(C)C)C2=NC=C(Br)N=C12.CC1(C)C2=CC=CC(P(C3=CC=CC=C3)C3=CC=CC=C3)=C2OC2=C(P(C3=CC=CC=C3)C3=CC=CC=C3)C=CC=C21.CC1=NSC(N)=N1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.O=C([O-])[O-].[Cs+].[Pd]
CC1=NSC(NC2=CN=C3C(=N2)C(C(=O)NC(C)(C)C)=CN3COCC[Si](C)(C)C)=N1
forward_synthesis
train
[ "Br[C:2]1[N:3]=[C:4]2[C:10]([C:11]([NH:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])=[CH:9][N:8]([CH2:18][O:19][CH2:20][CH2:21][Si:22]([CH3:25])([CH3:24])[CH3:23])[C:5]2=[N:6][CH:7]=1.[CH3:26][C:27]1[N:31]=[C:30]([NH2:32])[S:29][N:28]=1.CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.C(=O)([O-])[O-].[Cs+].[Cs+]>O1CCOCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd]>[C:14]([NH:13][C:11]([C:10]1[C:4]2[C:5](=[N:6][CH:7]=[C:2]([NH:32][C:30]3[S:29][N:28]=[C:27]([CH3:26])[N:31]=3)[N:3]=2)[N:8]([CH2:18][O:19][CH2:20][CH2:21][Si:22]([CH3:25])([CH3:24])[CH3:23])[CH:9]=1)=[O:12])([CH3:17])([CH3:16])[CH3:15]" ]
CC1=CC(C(=O)NN)=CC(Cl)=N1.ClCCl.O=C(O)C(F)(F)F
CC1=CC(C2=NN(C)C(=O)O2)=CC(Cl)=N1
forward_synthesis
train
[ "[Cl:1][C:2]1[CH:3]=[C:4]([CH:9]=[C:10]([CH3:12])[N:11]=1)[C:5]([NH:7][NH2:8])=[O:6].FC(F)(F)[C:15](O)=[O:16].[CH2:20](Cl)Cl>>[Cl:1][C:2]1[CH:3]=[C:4]([C:5]2[O:6][C:15](=[O:16])[N:8]([CH3:20])[N:7]=2)[CH:9]=[C:10]([CH3:12])[N:11]=1" ]
C1CCOC1.CC(C)(C)C(=O)Cl.CCOC(=O)C1=CC2=C(C=C1Cl)N=C(NC1=CC(CN)=CC=C1Cl)N2
CCOC(=O)C1=CC2=C(C=C1Cl)N=C(NC1=CC(CNC(=O)C(C)(C)C)=CC=C1Cl)N2
forward_synthesis
train
[ "[CH2:1]([O:3][C:4]([C:6]1[C:24]([Cl:25])=[CH:23][C:9]2[N:10]=[C:11]([NH:13][C:14]3[CH:19]=[C:18]([CH2:20][NH2:21])[CH:17]=[CH:16][C:15]=3[Cl:22])[NH:12][C:8]=2[CH:7]=1)=[O:5])[CH3:2].[C:26](Cl)(=[O:31])[C:27]([CH3:30])([CH3:29])[CH3:28]>C1COCC1>[CH2:1]([O:3][C:4]([C:6]1[C:24]([Cl:25])=[CH:23][C:9]2[N:10]=[C:11]([NH:13][C:14]3[CH:19]=[C:18]([CH2:20][NH:21][C:26]([C:27]([CH3:30])([CH3:29])[CH3:28])=[O:31])[CH:17]=[CH:16][C:15]=3[Cl:22])[NH:12][C:8]=2[CH:7]=1)=[O:5])[CH3:2]" ]
CC(C)CC(C)(C)C[C@H](CC(=O)N1CCOCC1)C(=O)O.CC[C@H](N)C(=O)C1=NC=CO1.Cl
CC[C@H](NC(=O)[C@@H](CC(=O)N1CCOCC1)CC(C)(C)CC(C)C)C(=O)C1=NC=CO1
forward_synthesis
train
[ "[NH2:1][C@@H:2]([CH2:10][CH3:11])[C:3]([C:5]1[O:6][CH:7]=[CH:8][N:9]=1)=[O:4].Cl.[CH3:13][C:14]([CH3:33])([CH2:29][CH:30]([CH3:32])[CH3:31])[CH2:15][C@H:16]([CH2:20][C:21]([N:23]1[CH2:28][CH2:27][O:26][CH2:25][CH2:24]1)=[O:22])[C:17](O)=[O:18]>>[O:6]1[CH:7]=[CH:8][N:9]=[C:5]1[C:3]([C@@H:2]([NH:1][C:17](=[O:18])[C@@H:16]([CH2:20][C:21]([N:23]1[CH2:24][CH2:25][O:26][CH2:27][CH2:28]1)=[O:22])[CH2:15][C:14]([CH3:13])([CH3:33])[CH2:29][CH:30]([CH3:31])[CH3:32])[CH2:10][CH3:11])=[O:4]" ]
CC(C)NC(=O)CN.CCN=C=NCCCN(C)C.CN(C)C=O.Cl.O.O=C(O)C1=CC(F)=CC=C1[N+](=O)[O-].ON1N=NC2=CC=CC=C21
CC(C)NC(=O)CNC(=O)C1=CC(F)=CC=C1[N+](=O)[O-]
forward_synthesis
train
[ "[F:1][C:2]1[CH:3]=[CH:4][C:5]([N+:11]([O-:13])=[O:12])=[C:6]([CH:10]=1)[C:7]([OH:9])=O.O.ON1C2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC.[NH2:37][CH2:38][C:39]([NH:41][CH:42]([CH3:44])[CH3:43])=[O:40]>CN(C=O)C>[F:1][C:2]1[CH:3]=[CH:4][C:5]([N+:11]([O-:13])=[O:12])=[C:6]([CH:10]=1)[C:7]([NH:37][CH2:38][C:39](=[O:40])[NH:41][CH:42]([CH3:44])[CH3:43])=[O:9]" ]
COC(=O)C1(NC(=O)OCC2=CC=CC=C2)CCCC(=O)CC1.COC1=CC=C(C(=O)O)C=C1OCCC1=CC=CC(C)=C1
COC(=O)C1(NC(=O)C2=CC=C(OC)C(OCCC3=CC=CC(C)=C3)=C2)CCCC(=O)CC1
forward_synthesis
train
[ "[CH3:1][O:2][C:3]([C:5]1([NH:13][C:14]([O:16]CC2C=CC=CC=2)=O)[CH2:11][CH2:10][CH2:9][C:8](=[O:12])[CH2:7][CH2:6]1)=[O:4].[CH3:24][O:25][C:26]1[CH:34]=[CH:33][C:29](C(O)=O)=[CH:28][C:27]=1[O:35][CH2:36][CH2:37][C:38]1[CH:39]=[C:40]([CH3:44])[CH:41]=[CH:42][CH:43]=1>>[CH3:1][O:2][C:3]([C:5]1([NH:13][C:14](=[O:16])[C:29]2[CH:33]=[CH:34][C:26]([O:25][CH3:24])=[C:27]([O:35][CH2:36][CH2:37][C:38]3[CH:39]=[C:40]([CH3:44])[CH:41]=[CH:42][CH:43]=3)[CH:28]=2)[CH2:11][CH2:10][CH2:9][C:8](=[O:12])[CH2:7][CH2:6]1)=[O:4]" ]
C1CCOC1.CCN(CC)CC.COC(=O)[C@@H]1CCC[C@@H]1N.Cl.O=C([O-])O.O=CC1=CC=C(F)C=C1.O=S(=O)([O-])[O-].[BH4-].[Mg+2].[Na+]
COC(=O)[C@@H]1CCC[C@@H]1NCC1=CC=C(F)C=C1
forward_synthesis
train
[ "Cl.[CH3:2][O:3][C:4]([C@@H:6]1[CH2:10][CH2:9][CH2:8][C@@H:7]1[NH2:11])=[O:5].S([O-])([O-])(=O)=O.[Mg+2].C(N(CC)CC)C.[F:25][C:26]1[CH:33]=[CH:32][C:29]([CH:30]=O)=[CH:28][CH:27]=1.[BH4-].[Na+].C(=O)(O)[O-].[Na+]>O1CCCC1>[CH3:2][O:3][C:4]([C@@H:6]1[CH2:10][CH2:9][CH2:8][C@@H:7]1[NH:11][CH2:30][C:29]1[CH:32]=[CH:33][C:26]([F:25])=[CH:27][CH:28]=1)=[O:5]" ]
C1CCOC1.CCN(CC)CC.COC(=O)[C@H]1CCC[C@H]1N.Cl.O=C([O-])O.O=CC1=CC=C(F)C=C1.O=S(=O)([O-])[O-].[BH4-].[Mg+2].[Na+]
COC(=O)[C@H]1CCC[C@H]1NCC1=CC=C(F)C=C1
forward_synthesis
train
[ "Cl.[CH3:2][O:3][C:4]([C@H:6]1[CH2:10][CH2:9][CH2:8][C@H:7]1[NH2:11])=[O:5].S([O-])([O-])(=O)=O.[Mg+2].C(N(CC)CC)C.[F:25][C:26]1[CH:33]=[CH:32][C:29]([CH:30]=O)=[CH:28][CH:27]=1.[BH4-].[Na+].C(=O)(O)[O-].[Na+]>O1CCCC1>[CH3:2][O:3][C:4]([C@H:6]1[CH2:10][CH2:9][CH2:8][C@H:7]1[NH:11][CH2:30][C:29]1[CH:32]=[CH:33][C:26]([F:25])=[CH:27][CH:28]=1)=[O:5]" ]
CC(C)(C)C(=O)NCC1=CC=C(Cl)C(C(=O)O)=C1.CCN(C(C)C)C(C)C.CN(C)C=O.ClCCl.NC1=CC=CC2=C(OC3=CC=C(C(F)(F)F)C=C3)N=CC=C12.O=C(Cl)C(=O)Cl
CC(C)(C)C(=O)NCC1=CC=C(Cl)C(C(=O)NC2=CC=CC3=C(OC4=CC=C(C(F)(F)F)C=C4)N=CC=C23)=C1
forward_synthesis
train
[ "[F:1][C:2]([F:22])([F:21])[C:3]1[CH:20]=[CH:19][C:6]([O:7][C:8]2[C:17]3[CH:16]=[CH:15][CH:14]=[C:13]([NH2:18])[C:12]=3[CH:11]=[CH:10][N:9]=2)=[CH:5][CH:4]=1.[Cl:23][C:24]1[CH:32]=[CH:31][C:30]([CH2:33][NH:34][C:35](=[O:40])[C:36]([CH3:39])([CH3:38])[CH3:37])=[CH:29][C:25]=1[C:26](O)=[O:27].C(Cl)(=O)C(Cl)=O.CCN(C(C)C)C(C)C>CN(C=O)C.C(Cl)Cl>[Cl:23][C:24]1[CH:32]=[CH:31][C:30]([CH2:33][NH:34][C:35](=[O:40])[C:36]([CH3:38])([CH3:37])[CH3:39])=[CH:29][C:25]=1[C:26]([NH:18][C:13]1[CH:14]=[CH:15][CH:16]=[C:17]2[C:12]=1[CH:11]=[CH:10][N:9]=[C:8]2[O:7][C:6]1[CH:19]=[CH:20][C:3]([C:2]([F:1])([F:21])[F:22])=[CH:4][CH:5]=1)=[O:27]" ]
CC([O-])=S.CN(C)C=O.FC1=CC=C(C(F)(F)CCBr)C=C1.O.[K+]
CC(=O)SCCC(F)(F)C1=CC=C(F)C=C1
forward_synthesis
train
[ "Br[CH2:2][CH2:3][C:4]([C:7]1[CH:12]=[CH:11][C:10]([F:13])=[CH:9][CH:8]=1)([F:6])[F:5].[C:14]([O-:17])(=[S:16])[CH3:15].[K+]>CN(C=O)C.O>[F:5][C:4]([F:6])([C:7]1[CH:12]=[CH:11][C:10]([F:13])=[CH:9][CH:8]=1)[CH2:3][CH2:2][S:16][C:14](=[O:17])[CH3:15]" ]
C1COCCO1.COC1=CC=C(C(=O)NC2=CC=C3C=C(OS(=O)(=O)C(F)(F)F)C=CC3=C2)C=C1.ClCCl.O.O=C([O-])[O-].OB(O)C1=CC=CC2=CN=CC=C12.[K+]
COC1=CC=C(C(=O)NC2=CC=C3C=C(C4=CC=CC5=CN=CC=C45)C=CC3=C2)C=C1
forward_synthesis
train
[ "FC(F)(F)S(O[C:7]1[CH:16]=[CH:15][C:14]2[C:9](=[CH:10][CH:11]=[C:12]([NH:17][C:18](=[O:27])[C:19]3[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=3)[CH:13]=2)[CH:8]=1)(=O)=O.[CH:30]1[C:39]2[C:34](=[C:35](B(O)O)[CH:36]=[CH:37][CH:38]=2)[CH:33]=[CH:32][N:31]=1.C(=O)([O-])[O-].[K+].[K+].C(Cl)Cl>O1CCOCC1.O>[CH:30]1[C:39]2[C:34](=[C:35]([C:7]3[CH:8]=[C:9]4[C:14](=[CH:15][CH:16]=3)[CH:13]=[C:12]([NH:17][C:18](=[O:27])[C:19]3[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=3)[CH:11]=[CH:10]4)[CH:36]=[CH:37][CH:38]=2)[CH:33]=[CH:32][N:31]=1" ]
BrC1=CC=C2OCOC2=C1.C1CCOOC1.OB(O)C1=CC=C(Cl)C=C1.[F-].[K+]
O=CC1=CC=C(C2=CC=C3OCOC3=C2)C=C1
forward_synthesis
train
[ "Br[C:2]1[CH:7]=[CH:6][C:5]2[O:8][CH2:9][O:10][C:4]=2[CH:3]=1.Cl[C:12]1[CH:17]=[CH:16][C:15](B(O)O)=[CH:14][CH:13]=1.[F-].[K+].[O:23]1[CH2:28]CCCO1>>[CH:28]([C:12]1[CH:17]=[CH:16][C:15]([C:2]2[CH:7]=[CH:6][C:5]3[O:8][CH2:9][O:10][C:4]=3[CH:3]=2)=[CH:14][CH:13]=1)=[O:23]" ]
C1=CNC=N1.CC(C)(C)[Si](C)(C)Cl.CN(C)C=O.O.OCCC1=CC=CC(Br)=C1
CC(C)(C)[Si](C)(C)OCCC1=CC=CC(Br)=C1
forward_synthesis
train
[ "[Br:1][C:2]1[CH:3]=[C:4]([CH2:8][CH2:9][OH:10])[CH:5]=[CH:6][CH:7]=1.[Si:11](Cl)([C:14]([CH3:17])([CH3:16])[CH3:15])([CH3:13])[CH3:12].N1C=CN=C1.O>CN(C)C=O>[Br:1][C:2]1[CH:3]=[C:4]([CH2:8][CH2:9][O:10][Si:11]([C:14]([CH3:17])([CH3:16])[CH3:15])([CH3:13])[CH3:12])[CH:5]=[CH:6][CH:7]=1" ]
C1CCOC1.COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC(N)=C1.O=C(Cl)CCCCl
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1C1=CC=CC(NC(=O)CCCCl)=C1
forward_synthesis
train
[ "[NH2:1][C:2]1[CH:3]=[C:4]([CH:8]2[C:13]([C:14]([O:16][CH3:17])=[O:15])=[C:12]([CH3:18])[NH:11][C:10]([CH3:19])=[C:9]2[C:20]([O:22][CH3:23])=[O:21])[CH:5]=[CH:6][CH:7]=1.[Cl:24][CH2:25][CH2:26][CH2:27][C:28](Cl)=[O:29]>C1COCC1>[Cl:24][CH2:25][CH2:26][CH2:27][C:28]([NH:1][C:2]1[CH:3]=[C:4]([CH:8]2[C:9]([C:20]([O:22][CH3:23])=[O:21])=[C:10]([CH3:19])[NH:11][C:12]([CH3:18])=[C:13]2[C:14]([O:16][CH3:17])=[O:15])[CH:5]=[CH:6][CH:7]=1)=[O:29]" ]
C1CCOC1.COC1=CC=C(N2N=NN=C2S(C)(=O)=O)C=C1C1OCCO1.Cl.O.O=C([O-])O.[Cl-].[Na+]
COC1=CC=C(N2N=NN=C2S(C)(=O)=O)C=C1C=O
forward_synthesis
train
[ "[O:1]1CCO[CH:2]1[C:6]1[CH:7]=[C:8]([N:14]2[C:18]([S:19]([CH3:22])(=[O:21])=[O:20])=[N:17][N:16]=[N:15]2)[CH:9]=[CH:10][C:11]=1[O:12][CH3:13].C(=O)(O)[O-].[Na+]>O1CCCC1.Cl.[Cl-].[Na+].O>[CH3:22][S:19]([C:18]1[N:14]([C:8]2[CH:9]=[CH:10][C:11]([O:12][CH3:13])=[C:6]([CH:7]=2)[CH:2]=[O:1])[N:15]=[N:16][N:17]=1)(=[O:20])=[O:21]" ]
CN1CCOCC1.ClCCCl.ClCCl.NC1CCCN(C(=O)OCC2=CC=CC=C2)CC1O.O=C(O)C(CS(=O)(=O)CC1=CC=CC=C1)NC(=O)N1CCOCC1.ON1N=NC2=CC=CC=C21
O=C(NC1CCCN(C(=O)OCC2=CC=CC=C2)CC1O)C(CS(=O)(=O)CC1=CC=CC=C1)NC(=O)N1CCOCC1
forward_synthesis
train
[ "[CH2:1]([O:8][C:9]([N:11]1[CH2:17][CH2:16][CH2:15][CH:14]([NH2:18])[CH:13]([OH:19])[CH2:12]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[N:20]1([C:26]([NH:28][CH:29]([CH2:33][S:34]([CH2:37][C:38]2[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=2)(=[O:36])=[O:35])[C:30](O)=[O:31])=[O:27])[CH2:25][CH2:24][O:23][CH2:22][CH2:21]1.C(Cl)CCl.C1C=CC2N(O)N=NC=2C=1.CN1CCOCC1>ClCCl>[CH2:1]([O:8][C:9]([N:11]1[CH2:17][CH2:16][CH2:15][CH:14]([NH:18][C:30](=[O:31])[CH:29]([NH:28][C:26]([N:20]2[CH2:25][CH2:24][O:23][CH2:22][CH2:21]2)=[O:27])[CH2:33][S:34]([CH2:37][C:38]2[CH:39]=[CH:40][CH:41]=[CH:42][CH:43]=2)(=[O:35])=[O:36])[CH:13]([OH:19])[CH2:12]1)=[O:10])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1" ]
Br.ClCCCl.FC1(F)CCNC1.O=C(N[C@@](CC1=CC=CC=C1)(C1=CC(F)=CC(C(F)(F)F)=C1)C1=CC=C(Cl)C=N1)OC1=CC=C([N+](=O)[O-])C=C1
O=C(N[C@@](CC1=CC=CC=C1)(C1=CC(F)=CC(C(F)(F)F)=C1)C1=CC=C(Cl)C=N1)N1CCC(F)(F)C1
forward_synthesis
train
[ "[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C@@:8]([NH:27][C:28](=[O:39])OC2C=CC([N+]([O-])=O)=CC=2)([C:16]2[CH:21]=[C:20]([C:22]([F:25])([F:24])[F:23])[CH:19]=[C:18]([F:26])[CH:17]=2)[CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[N:6][CH:7]=1.ClCCCl.Br.[F:45][C:46]1([F:51])[CH2:50][CH2:49][NH:48][CH2:47]1>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C@@:8]([NH:27][C:28]([N:48]2[CH2:49][CH2:50][C:46]([F:51])([F:45])[CH2:47]2)=[O:39])([C:16]2[CH:21]=[C:20]([C:22]([F:25])([F:24])[F:23])[CH:19]=[C:18]([F:26])[CH:17]=2)[CH2:9][C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=2)=[N:6][CH:7]=1" ]
CCOCC.FC1=CC=C(CC2CCNCC2)C=C1.O=C(O)C1=CC2=CC3=C(C=C2N1)OC(=O)N3
O=C(C1=CC2=CC3=C(C=C2N1)OC(=O)N3)N1CCC(CC2=CC=C(F)C=C2)CC1
forward_synthesis
train
[ "[O:1]=[C:2]1[NH:16][C:5]2=[CH:6][C:7]3[CH:8]=[C:9]([C:13]([OH:15])=O)[NH:10][C:11]=3[CH:12]=[C:4]2[O:3]1.[F:17][C:18]1[CH:30]=[CH:29][C:21]([CH2:22][CH:23]2[CH2:28][CH2:27][NH:26][CH2:25][CH2:24]2)=[CH:20][CH:19]=1>C(OCC)C>[F:17][C:18]1[CH:19]=[CH:20][C:21]([CH2:22][CH:23]2[CH2:24][CH2:25][N:26]([C:13]([C:9]3[NH:10][C:11]4[CH:12]=[C:4]5[O:3][C:2](=[O:1])[NH:16][C:5]5=[CH:6][C:7]=4[CH:8]=3)=[O:15])[CH2:27][CH2:28]2)=[CH:29][CH:30]=1" ]
C/C(N)=C/C#N.CC(C)O.CCC(=O)CC1=NC(C)=CS1.COC1=CC(C#N)=CC=C1C=O
CCC1=C(C2=NC(C)=CS2)C(C2=CC=C(C#N)C=C2OC)C(C#N)=C(C)N1
forward_synthesis
train
[ "[CH:1]([C:3]1[CH:10]=[CH:9][C:6]([C:7]#[N:8])=[CH:5][C:4]=1[O:11][CH3:12])=O.[CH3:13][C:14]1[N:15]=[C:16]([CH2:19][C:20](=O)[CH2:21][CH3:22])[S:17][CH:18]=1.[NH2:24]/[C:25](/[CH3:29])=[CH:26]\\[C:27]#[N:28]>C(O)(C)C>[C:7]([C:6]1[CH:9]=[CH:10][C:3]([CH:1]2[C:19]([C:16]3[S:17][CH:18]=[C:14]([CH3:13])[N:15]=3)=[C:20]([CH2:21][CH3:22])[NH:24][C:25]([CH3:29])=[C:26]2[C:27]#[N:28])=[C:4]([O:11][CH3:12])[CH:5]=1)#[N:8]" ]
CC1=NN2C(=O)C=C(Cl)NC2=C1CC1=CC=CC(C(F)(F)F)=C1C.CC1CNCCO1.CCO.CCOC(C)=O
CC1=NN2C(O)=CC(N3CCOC(C)C3)=NC2=C1CC1=CC=CC(C(F)(F)F)=C1C
forward_synthesis
train
[ "Cl[C:2]1[NH:3][C:4]2[N:5]([N:9]=[C:10]([CH3:24])[C:11]=2[CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([C:19]([F:22])([F:21])[F:20])[C:14]=2[CH3:23])[C:6](=[O:8])[CH:7]=1.[CH3:25][CH:26]1[O:31][CH2:30][CH2:29][NH:28][CH2:27]1>C(O)C.C(OCC)(=O)C>[CH3:24][C:10]1[C:11]([CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([C:19]([F:22])([F:21])[F:20])[C:14]=2[CH3:23])=[C:4]2[N:3]=[C:2]([N:28]3[CH2:29][CH2:30][O:31][CH:26]([CH3:25])[CH2:27]3)[CH:7]=[C:6]([OH:8])[N:5]2[N:9]=1" ]
CC(C)(C)CC(C)(C)N=NC(C)(C)C.CC(C)(C)CC(C)(C)NS(=O)(=O)NC(C)(C)C.CC(C)(C)OCl.NS(N)(=O)=O.[H-]
CC(C)(C)NS(=O)(=O)NC12CC3CC(CC(C3)C1)C2
forward_synthesis
train
[ "[C:1]([NH:5][S:6]([NH:9][C:10]([CH2:13][C:14]([CH3:17])([CH3:16])C)([CH3:12])[CH3:11])(=[O:8])=[O:7])([CH3:4])([CH3:3])[CH3:2].S(N)(N)(=O)=O.ClO[C:25](C)([CH3:27])[CH3:26].[H-].C(N=NC(CC(C)(C)C)(C)C)(C)(C)C>>[C:1]([NH:5][S:6]([NH:9][C:10]12[CH2:11][CH:26]3[CH2:25][CH:27]([CH2:16][CH:14]([CH2:17]3)[CH2:13]1)[CH2:12]2)(=[O:7])=[O:8])([CH3:2])([CH3:3])[CH3:4]" ]
C1CCOC1.CC(=O)CC(=O)C(C)OCC1=CC=CC=C1.N#CC1=CC=C(C=O)C=C1.NC(=O)NC1=CC=CC(C(F)(F)F)=C1
CC1=C(C(=O)C(C)OCC2=CC=CC=C2)C(C2=CC=C(C#N)C=C2)NC(=O)N1C1=CC=CC(C(F)(F)F)=C1
forward_synthesis
train
[ "[CH2:1]([O:8][CH:9]([CH3:16])[C:10](=[O:15])[CH2:11][C:12](=O)[CH3:13])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:17]([C:19]1[CH:26]=[CH:25][C:22]([CH:23]=O)=[CH:21][CH:20]=1)#[N:18].[F:27][C:28]([F:40])([F:39])[C:29]1[CH:30]=[C:31]([NH:35][C:36]([NH2:38])=[O:37])[CH:32]=[CH:33][CH:34]=1>O1CCCC1>[CH2:1]([O:8][CH:9]([CH3:16])[C:10]([C:11]1[CH:23]([C:22]2[CH:25]=[CH:26][C:19]([C:17]#[N:18])=[CH:20][CH:21]=2)[NH:38][C:36](=[O:37])[N:35]([C:31]2[CH:32]=[CH:33][CH:34]=[C:29]([C:28]([F:39])([F:40])[F:27])[CH:30]=2)[C:12]=1[CH3:13])=[O:15])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1" ]
CC(=O)O[C@H]1[C@H](N2C=NC3=C(N)N=CN=C32)O[C@](C)(COC(=O)C2=CC=CC=C2)[C@H]1OC(C)=O.N
C[C@]1(CO)O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O
forward_synthesis
train
[ "C([O:4][C@@H:5]1[C@H:9]([O:10]C(=O)C)[C@@:8]([CH3:24])([CH2:14][O:15]C(=O)C2C=CC=CC=2)[O:7][C@H:6]1[N:25]1[CH:33]=[N:32][C:31]2[C:26]1=[N:27][CH:28]=[N:29][C:30]=2[NH2:34])(=O)C>N>[CH3:24][C@:8]1([CH2:14][OH:15])[O:7][C@@H:6]([N:25]2[CH:33]=[N:32][C:31]3[C:26]2=[N:27][CH:28]=[N:29][C:30]=3[NH2:34])[C@H:5]([OH:4])[C@@H:9]1[OH:10]" ]
C1=CC=NC=C1.CC1=CC=CC=C1CC(=O)O.CCN(C(C)C)C(C)C.CCOC(=O)C(N)=NO.CN(C)C=O.ClCCl.O=C(Cl)C(=O)Cl
CCOC(=O)C1=NOC(CC2=CC=CC=C2C)=N1
forward_synthesis
train
[ "[C:1]1([CH3:11])[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[CH2:7][C:8]([OH:10])=O.C(Cl)(=O)C(Cl)=O.[NH2:18][C:19](=[N:25]O)[C:20]([O:22][CH2:23][CH3:24])=[O:21].C(N(CC)C(C)C)(C)C>ClCCl.N1C=CC=CC=1.CN(C=O)C>[CH3:11][C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[CH2:7][C:8]1[O:10][N:25]=[C:19]([C:20]([O:22][CH2:23][CH3:24])=[O:21])[N:18]=1" ]
FC12CCCC1C1=CC(Br)=CC=C1NC2=S.N
NC1=NC2=CC=C(Br)C=C2C2CCCC12F
forward_synthesis
train
[ "[Br:1][C:2]1[CH:11]=[CH:10][C:9]2[NH:8][C:7](=S)[C:6]3([F:16])[CH2:13][CH2:14][CH2:15][CH:5]3[C:4]=2[CH:3]=1.[NH3:17]>>[NH2:17][C:7]1[C:6]2([F:16])[CH2:13][CH2:14][CH2:15][CH:5]2[C:4]2[CH:3]=[C:2]([Br:1])[CH:11]=[CH:10][C:9]=2[N:8]=1" ]
CCC(Br)CC.CSC[C@@]1(C)C[C@H](C2=CC=CC(Cl)=C2)[C@@H](C2=CC=C(Cl)C=C2)NC1=O.O.[H-].[Na+]
CCC(CC)N1C(=O)[C@@](C)(CSC)C[C@H](C2=CC=CC(Cl)=C2)[C@H]1C1=CC=C(Cl)C=C1
forward_synthesis
train
[ "[H-].[Na+].[Cl:3][C:4]1[CH:5]=[C:6]([C@@H:10]2[C@@H:15]([C:16]3[CH:21]=[CH:20][C:19]([Cl:22])=[CH:18][CH:17]=3)[NH:14][C:13](=[O:23])[C@@:12]([CH3:27])([CH2:24][S:25][CH3:26])[CH2:11]2)[CH:7]=[CH:8][CH:9]=1.Br[CH:29]([CH2:32][CH3:33])[CH2:30][CH3:31]>O>[Cl:3][C:4]1[CH:5]=[C:6]([C@@H:10]2[C@@H:15]([C:16]3[CH:21]=[CH:20][C:19]([Cl:22])=[CH:18][CH:17]=3)[N:14]([CH:29]([CH2:32][CH3:33])[CH2:30][CH3:31])[C:13](=[O:23])[C@@:12]([CH3:27])([CH2:24][S:25][CH3:26])[CH2:11]2)[CH:7]=[CH:8][CH:9]=1" ]
CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.CC(C)[C@H]1CC[C@H](N)CC1.Cl.ClCCCl.NC(=O)C1=CC=C(OC2=CN=C(C=O)C3=CC=CC=C23)N=C1.[Na+]
CC(C)[C@H]1CC[C@H](NCC2=NC=C(OC3=CC=C(C(N)=O)C=N3)C3=CC=CC=C23)CC1
forward_synthesis
train
[ "[CH:1]([C:3]1[C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[C:6]([O:13][C:14]2[CH:22]=[CH:21][C:17]([C:18]([NH2:20])=[O:19])=[CH:16][N:15]=2)=[CH:5][N:4]=1)=O.Cl.[CH:24]([C@H:27]1[CH2:32][CH2:31][C@H:30]([NH2:33])[CH2:29][CH2:28]1)([CH3:26])[CH3:25].C(O)(=O)C.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+]>ClCCCl>[CH:24]([C@H:27]1[CH2:32][CH2:31][C@H:30]([NH:33][CH2:1][C:3]2[C:12]3[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=3)[C:6]([O:13][C:14]3[CH:22]=[CH:21][C:17]([C:18]([NH2:20])=[O:19])=[CH:16][N:15]=3)=[CH:5][N:4]=2)[CH2:29][CH2:28]1)([CH3:26])[CH3:25]" ]
COC1=CC=C(C[C@@H]2COCC(=O)N2)C=C1.ClCCl.O=C1CCC(=O)N1I.O=S(=O)(O)C(F)(F)F
COC1=CC=C(C[C@@H]2COCC(=O)N2)C=C1I
forward_synthesis
train
[ "C1C(=O)N([I:8])C(=O)C1.[CH3:9][O:10][C:11]1[CH:24]=[CH:23][C:14]([CH2:15][C@H:16]2[NH:21][C:20](=[O:22])[CH2:19][O:18][CH2:17]2)=[CH:13][CH:12]=1.FC(F)(F)S(O)(=O)=O>C(Cl)Cl>[I:8][C:24]1[CH:23]=[C:14]([CH:13]=[CH:12][C:11]=1[O:10][CH3:9])[CH2:15][C@H:16]1[NH:21][C:20](=[O:22])[CH2:19][O:18][CH2:17]1" ]
CCCCCC.CN(C)C=O.COC(=O)CC1=CC(Cl)=CN1CCI.[Cl-].[H-].[Na+]
COC(=O)C1CCN2C=C(Cl)C=C12
forward_synthesis
train
[ "[H-].[Na+].I[CH2:4][CH2:5][N:6]1[CH:10]=[C:9]([Cl:11])[CH:8]=[C:7]1[CH2:12][C:13]([O:15][CH3:16])=[O:14].[Cl-].[Na+]>CCCCCC.CN(C)C=O>[Cl:11][C:9]1[CH:8]=[C:7]2[CH:12]([C:13]([O:15][CH3:16])=[O:14])[CH2:4][CH2:5][N:6]2[CH:10]=1" ]
CCC(CO)N1C=NC2=CN=C3C=CC=CC3=C21.CO.C[N+](C)(C)CC1=CC=CC=C1.ClC1=CC=CC(CBr)=C1.ClCCl.O.[Cl-].[Na+].[OH-]
CCC(COCC1=CC=CC(Cl)=C1)N1C=NC2=CN=C3C=CC=CC3=C21
forward_synthesis
train
[ "[CH2:1]([CH:3]([N:6]1[C:18]2[C:17]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=3[N:11]=[CH:10][C:9]=2[N:8]=[CH:7]1)[CH2:4][OH:5])[CH3:2].[OH-].[Na+].[Cl:21][C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][CH:29]=1)[CH2:25]Br.CO>[Cl-].C([N+](C)(C)C)C1C=CC=CC=1.ClCCl.O>[Cl:21][C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][CH:29]=1)[CH2:25][O:5][CH2:4][CH:3]([N:6]1[C:18]2[C:17]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=3[N:11]=[CH:10][C:9]=2[N:8]=[CH:7]1)[CH2:1][CH3:2]" ]
CC(C)(C)OC(=O)NC1=CC=C(Cl)N=C1.CCOCC.CI.[Li]CCCC
CC1=CC(Cl)=NC=C1NC(=O)OC(C)(C)C
forward_synthesis
train
[ "[C:1]([O:5][C:6](=[O:15])[NH:7][C:8]1[CH:9]=[N:10][C:11]([Cl:14])=[CH:12][CH:13]=1)([CH3:4])([CH3:3])[CH3:2].[CH2:16]([Li])CCC.CI>C(OCC)C>[C:1]([O:5][C:6](=[O:15])[NH:7][C:8]1[CH:9]=[N:10][C:11]([Cl:14])=[CH:12][C:13]=1[CH3:16])([CH3:4])([CH3:2])[CH3:3]" ]
Br.COC1=CC=C(C2=CC(=NC3=C(C)C=C(C)C=C3C)N(C)C(=O)N2C)C=C1OC.[Na+].[OH-]
CC1=CC(C)=C(N=C2C=C(C3=CC=C(O)C(O)=C3)N(C)C(=O)N2C)C(C)=C1
forward_synthesis
train
[ "C[O:2][C:3]1[CH:4]=[C:5]([C:11]2[N:16]([CH3:17])[C:15](=[O:18])[N:14]([CH3:19])[C:13](=[N:20][C:21]3[C:26]([CH3:27])=[CH:25][C:24]([CH3:28])=[CH:23][C:22]=3[CH3:29])[CH:12]=2)[CH:6]=[CH:7][C:8]=1[O:9]C.[OH-].[Na+]>Br>[OH:2][C:3]1[CH:4]=[C:5]([C:11]2[N:16]([CH3:17])[C:15](=[O:18])[N:14]([CH3:19])[C:13](=[N:20][C:21]3[C:26]([CH3:27])=[CH:25][C:24]([CH3:28])=[CH:23][C:22]=3[CH3:29])[CH:12]=2)[CH:6]=[CH:7][C:8]=1[OH:9]" ]
CC1=NC=C2CCN(C(=O)C3=CC=C([N+](=O)[O-])C=C3)C3=CC=CC=C3C2=N1.CCO.NN.[Pd]
CC1=NC=C2CCN(C(=O)C3=CC=C(N)C=C3)C3=CC=CC=C3C2=N1
forward_synthesis
train
[ "[CH3:1][C:2]1[N:3]=[CH:4][C:5]2[CH2:6][CH2:7][N:8]([C:17](=[O:27])[C:18]3[CH:23]=[CH:22][C:21]([N+:24]([O-])=O)=[CH:20][CH:19]=3)[C:9]3[CH:16]=[CH:15][CH:14]=[CH:13][C:10]=3[C:11]=2[N:12]=1.NN>C(O)C.[Pd]>[CH3:1][C:2]1[N:3]=[CH:4][C:5]2[CH2:6][CH2:7][N:8]([C:17](=[O:27])[C:18]3[CH:19]=[CH:20][C:21]([NH2:24])=[CH:22][CH:23]=3)[C:9]3[CH:16]=[CH:15][CH:14]=[CH:13][C:10]=3[C:11]=2[N:12]=1" ]
C1CCOC1.CC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1.O.[Al+3].[H-].[Li+].[Na+].[OH-]
CC(C)(C)OC(=O)NC1(CO)CCN(C(=O)OC(C)(C)C)CC1
forward_synthesis
train
[ "[H-].[Al+3].[Li+].[H-].[H-].[H-].[C:7]([O:11][C:12]([N:14]1[CH2:19][CH2:18][C:17]([NH:23][C:24]([O:26][C:27]([CH3:30])([CH3:29])[CH3:28])=[O:25])([C:20](O)=[O:21])[CH2:16][CH2:15]1)=[O:13])([CH3:10])([CH3:9])[CH3:8].O.[OH-].[Na+]>O1CCCC1>[C:7]([O:11][C:12]([N:14]1[CH2:19][CH2:18][C:17]([NH:23][C:24]([O:26][C:27]([CH3:30])([CH3:29])[CH3:28])=[O:25])([CH2:20][OH:21])[CH2:16][CH2:15]1)=[O:13])([CH3:9])([CH3:10])[CH3:8]" ]
CCO.NS(=O)(=O)N1CCC(C2=CC=CC=C2)CC1.O=CC1=CSC2=CC=CC=C12.[BH4-].[Na+]
O=S(=O)(NCC1=CSC2=CC=CC=C12)N1CCC(C2=CC=CC=C2)CC1
forward_synthesis
train
[ "[C:1]1([CH:7]2[CH2:12][CH2:11][N:10]([S:13]([NH2:16])(=[O:15])=[O:14])[CH2:9][CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[S:17]1[CH:21]=[C:20]([CH:22]=O)[C:19]2[CH:24]=[CH:25][CH:26]=[CH:27][C:18]1=2.[BH4-].[Na+]>C(O)C>[S:17]1[CH:21]=[C:20]([CH2:22][NH:16][S:13]([N:10]2[CH2:9][CH2:8][CH:7]([C:1]3[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=3)[CH2:12][CH2:11]2)(=[O:15])=[O:14])[C:19]2[CH:24]=[CH:25][CH:26]=[CH:27][C:18]1=2" ]
CCO.CSC1=NC=C(CO)C(C2=CC=C(F)C=C2)=N1.[Ni]
OCC1=CN=CN=C1C1=CC=C(F)C=C1
forward_synthesis
train
[ "[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:13]([CH2:14][OH:15])=[CH:12][N:11]=[C:10](SC)[N:9]=2)=[CH:4][CH:3]=1>[Ni].C(O)C>[F:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[C:13]([CH2:14][OH:15])=[CH:12][N:11]=[CH:10][N:9]=2)=[CH:6][CH:7]=1" ]
Cl.NC1=CC=CC=C1N.O=C(O)CS.[Na+].[OH-]
SCC1=NC2=CC=CC=C2N1
forward_synthesis
train
[ "[C:1]1([NH2:8])[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[NH2:7].[SH:9][CH2:10][C:11](O)=O.[OH-].[Na+]>Cl>[NH:7]1[C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][C:1]=2[N:8]=[C:11]1[CH2:10][SH:9]" ]
CC1=C(Br)C=CC2=NO[N+]([O-])=C12.CCO.CCOP(OCC)OCC
CC1=C(Br)C=CC2=NON=C12
forward_synthesis
train
[ "[Br:1][C:2]1[CH:3]=[CH:4][C:5]2[C:6]([C:11]=1[CH3:12])=[N+:7]([O-])[O:8][N:9]=2.P(OCC)(OCC)OCC>C(O)C>[Br:1][C:2]1[CH:3]=[CH:4][C:5]2=[N:9][O:8][N:7]=[C:6]2[C:11]=1[CH3:12]" ]
CC(C)CCBr.OCCCCCCCCCBr
CC(C)CCCCCCCCCCCO
forward_synthesis
train
[ "Br[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11].[CH3:12][CH:13]([CH3:17])[CH2:14][CH2:15]Br>>[CH3:12][CH:13]([CH3:17])[CH2:14][CH2:15][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]" ]
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