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KANGYONGMA
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ChemicalTestDataset

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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
CCN.CN1C=CC=C1C=O
CCNCC1=CC=CN1C
forward_synthesis
test
[ "[CH2:1]([NH2:3])[CH3:2].[CH3:4][N:5]1[CH:9]=[CH:8][CH:7]=[C:6]1[CH:10]=O>>[CH2:1]([NH:3][CH2:10][C:6]1[N:5]([CH3:4])[CH:9]=[CH:8][CH:7]=1)[CH3:2]" ]
CN(C)C=CC(=O)C1=CC=CO1.CS(C)=O.Cl.N#CCC(N)=O.O.O=C([O-])[O-].[K+]
N#CC1=CC=C(C2=CC=CO2)NC1=O
forward_synthesis
test
[ "CN(C)[CH:3]=[CH:4][C:5]([C:7]1[O:8][CH:9]=[CH:10][CH:11]=1)=O.[C:13]([CH2:15][C:16]([NH2:18])=[O:17])#[N:14].C(=O)([O-])[O-].[K+].[K+].Cl>CS(C)=O.O>[O:8]1[CH:9]=[CH:10][CH:11]=[C:7]1[C:5]1[NH:18][C:16](=[O:17])[C:15]([C:13]#[N:14])=[CH:3][CH:4]=1" ]
CCN(CC)CC.CS(=O)(=O)Cl.ClCCl.OCC1=COC(Cl)=N1.[Cl-].[NH4+]
CS(=O)(=O)OCC1=COC(Cl)=N1
forward_synthesis
test
[ "[Cl:1][C:2]1[O:3][CH:4]=[C:5]([CH2:7][OH:8])[N:6]=1.[CH3:9][S:10](Cl)(=[O:12])=[O:11].C(N(CC)CC)C.[Cl-].[NH4+]>ClCCl>[CH3:9][S:10]([O:8][CH2:7][C:5]1[N:6]=[C:2]([Cl:1])[O:3][CH:4]=1)(=[O:12])=[O:11]" ]
C1=CC=NC=C1.CN(C)C1=CC=CC(C(=O)Cl)=C1.NC1=NNC2=CC=C([N+](=O)[O-])C=C12
CN(C)C1=CC=CC(C(=O)NC2=NNC3=CC=C([N+](=O)[O-])C=C23)=C1
forward_synthesis
test
[ "[N+:1]([C:4]1[CH:5]=[C:6]2[C:10](=[CH:11][CH:12]=1)[NH:9][N:8]=[C:7]2[NH2:13])([O-:3])=[O:2].N1C=CC=CC=1.[CH3:20][N:21]([CH3:31])[C:22]1[CH:23]=[C:24]([CH:28]=[CH:29][CH:30]=1)[C:25](Cl)=[O:26]>>[CH3:20][N:21]([CH3:31])[C:22]1[CH:23]=[C:24]([CH:28]=[CH:29][CH:30]=1)[C:25]([NH:13][C:7]1[C:6]2[C:10](=[CH:11][CH:12]=[C:4]([N+:1]([O-:3])=[O:2])[CH:5]=2)[NH:9][N:8]=1)=[O:26]" ]
CC1COC2=C3C(=CC(F)=C2C2=CSC(CN)=N2)C(=O)C(C(=O)O)=CN31.CCNCC1=NC(C2=C(F)C=C3C(=O)C(C(=O)O)=CN(CCF)C3=C2F)=CS1
CNCC1=NC(C2=C(F)C=C3C(=O)C(C(=O)O)=CN(CCF)C3=C2F)=CS1
forward_synthesis
test
[ "[CH2:1]([NH:3][CH2:4][C:5]1[S:6][CH:7]=[C:8]([C:10]2[C:19]([F:20])=[C:18]3[C:13]([C:14](=[O:27])[C:15]([C:24]([OH:26])=[O:25])=[CH:16][N:17]3[CH2:21][CH2:22][F:23])=[CH:12][C:11]=2[F:28])[N:9]=1)C.NCC1SC=C(C2C(F)=CC3C(=O)C(C(O)=O)=CN4C(C)COC=2C=34)N=1>>[F:28][C:11]1[CH:12]=[C:13]2[C:18](=[C:19]([F:20])[C:10]=1[C:8]1[N:9]=[C:5]([CH2:4][NH:3][CH3:1])[S:6][CH:7]=1)[N:17]([CH2:21][CH2:22][F:23])[CH:16]=[C:15]([C:24]([OH:26])=[O:25])[C:14]2=[O:27]" ]
C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CC(C)(C)OC(=O)N[C@H]1COCC[C@H]1NC1=NC(Cl)=C2C(=O)N(C(=O)OC(C)(C)C)CC2=C1F.CC1=CC=CC=C1.CCCC[Sn](CCCC)(CCCC)C1=CC2=CN=CC=C2S1
CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC1=NC(C2=CC3=CN=CC=C3S2)=C2C(=O)N(C(=O)OC(C)(C)C)CC2=C1F
forward_synthesis
test
[ "[C:1]([O:5][C:6]([NH:8][C@@H:9]1[C@H:14]([NH:15][C:16]2[N:21]=[C:20](Cl)[C:19]3[C:23](=[O:33])[N:24]([C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])[CH2:25][C:18]=3[C:17]=2[F:34])[CH2:13][CH2:12]O[CH2:10]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C([Sn](CCCC)(CCCC)[C:40]1[S:48][C:47]2[CH:46]=[CH:45][N:44]=[CH:43][C:42]=2[CH:41]=1)CCC.[C:57]1(C)C=CC=CC=1>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[C:1]([O:5][C:6]([NH:8][C@H:9]1[CH2:10][CH2:57][CH2:12][CH2:13][C@H:14]1[NH:15][C:16]1[N:21]=[C:20]([C:40]2[S:48][C:47]3[CH:46]=[CH:45][N:44]=[CH:43][C:42]=3[CH:41]=2)[C:19]2[C:23](=[O:33])[N:24]([C:26]([O:28][C:29]([CH3:30])([CH3:32])[CH3:31])=[O:27])[CH2:25][C:18]=2[C:17]=1[F:34])=[O:7])([CH3:2])([CH3:3])[CH3:4]" ]
NC1=CC=C2C(=C1)C[C@@H]1NCCC[C@H]21.O=C(O)C1=CC=C2NC=NC2=C1
NC1=CC=C2C(=C1)C[C@H]1[C@@H]2CCCN1C(=O)C1=CC=C2NC=NC2=C1
forward_synthesis
test
[ "[NH:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10]([OH:12])=O)=[CH:9][C:4]=2[N:3]=[CH:2]1.[NH:13]1[CH2:18][CH2:17][CH2:16][C@@H:15]2[C:19]3[CH:20]=[CH:21][C:22]([NH2:26])=[CH:23][C:24]=3[CH2:25][C@H:14]12>>[NH2:26][C:22]1[CH:21]=[CH:20][C:19]2[C@@H:15]3[C@@H:14]([N:13]([C:10]([C:8]4[CH:7]=[CH:6][C:5]5[NH:1][CH:2]=[N:3][C:4]=5[CH:9]=4)=[O:12])[CH2:18][CH2:17][CH2:16]3)[CH2:25][C:24]=2[CH:23]=1" ]
COC1=CC(C(=O)O)=CC=C1C1=CC=CC=N1.C[Si](C)(C)OP(=O)=O.NC1=CN=CC=C1O
COC1=CC(C2=NC3=CN=CC=C3O2)=CC=C1C1=CC=CC=N1
forward_synthesis
test
[ "C[Si](OP(=O)=O)(C)C.[NH2:9][C:10]1[CH:11]=[N:12][CH:13]=[CH:14][C:15]=1[OH:16].[CH3:17][O:18][C:19]1[CH:20]=[C:21]([CH:25]=[CH:26][C:27]=1[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][N:29]=1)[C:22](O)=O>>[CH3:17][O:18][C:19]1[CH:20]=[C:21]([C:22]2[O:16][C:15]3[CH:14]=[CH:13][N:12]=[CH:11][C:10]=3[N:9]=2)[CH:25]=[CH:26][C:27]=1[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][N:29]=1" ]
C1COCCO1.C[C@H](O)CN.O=S(=O)(NC1=CC=CC(C2=C(C3=CC=NC(Cl)=N3)SC(C3CCOCC3)=N2)=C1F)C1=COC=C1
C[C@H](O)CNC1=NC=CC(C2=C(C3=CC=CC(NS(=O)(=O)C4=COC=C4)=C3F)N=C(C3CCOCC3)S2)=N1
forward_synthesis
test
[ "Cl[C:2]1[N:7]=[C:6]([C:8]2[S:12][C:11]([CH:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)=[N:10][C:9]=2[C:19]2[C:20]([F:34])=[C:21]([NH:25][S:26]([C:29]3[CH:33]=[CH:32][O:31][CH:30]=3)(=[O:28])=[O:27])[CH:22]=[CH:23][CH:24]=2)[CH:5]=[CH:4][N:3]=1.[NH2:35][CH2:36][C@@H:37]([OH:39])[CH3:38]>O1CCOCC1>[F:34][C:20]1[C:19]([C:9]2[N:10]=[C:11]([CH:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)[S:12][C:8]=2[C:6]2[CH:5]=[CH:4][N:3]=[C:2]([NH:35][CH2:36][C@@H:37]([OH:39])[CH3:38])[N:7]=2)=[CH:24][CH:23]=[CH:22][C:21]=1[NH:25][S:26]([C:29]1[CH:33]=[CH:32][O:31][CH:30]=1)(=[O:28])=[O:27]" ]
CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C.CN(C)C=O.CNC(=O)C1=CC=C(N)C=C1.COC1=CC=C(NC2=CC(C3=CC=CC(C(=O)O)=C3)=NN3C=CN=C23)N=C1OC.ON1N=NC2=CC=CC=C21
CNC(=O)C1=CC=C(NC(=O)C2=CC=CC(C3=NN4C=CN=C4C(NC4=CC=C(OC)C(OC)=N4)=C3)=C2)C=C1
forward_synthesis
test
[ "[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([NH:11][C:12]2[C:13]3[N:14]([CH:27]=[CH:28][N:29]=3)[N:15]=[C:16]([C:18]3[CH:19]=[C:20]([CH:24]=[CH:25][CH:26]=3)[C:21](O)=[O:22])[CH:17]=2)=[N:7][C:8]=1[O:9][CH3:10].C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.CCN(C(C)C)C(C)C.[NH2:60][C:61]1[CH:70]=[CH:69][C:64]([C:65]([NH:67][CH3:68])=[O:66])=[CH:63][CH:62]=1>CN(C=O)C>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([NH:11][C:12]2[C:13]3[N:14]([CH:27]=[CH:28][N:29]=3)[N:15]=[C:16]([C:18]3[CH:19]=[C:20]([CH:24]=[CH:25][CH:26]=3)[C:21]([NH:60][C:61]3[CH:62]=[CH:63][C:64]([C:65](=[O:66])[NH:67][CH3:68])=[CH:69][CH:70]=3)=[O:22])[CH:17]=2)=[N:7][C:8]=1[O:9][CH3:10]" ]
CC(=O)[O-].CC1=CC(C2=CC=CC=C2)=CC(C)=C1[Pb+3].CC1=CC=CC=C1.CN(C)C1=CC=NC=C1.Cl.ClC(Cl)Cl.O=C1CC(=O)CC2(CCOCC2)C1
CC1=CC(C2=CC=CC=C2)=CC(C)=C1C1C(=O)CC2(CCOCC2)CC1=O
forward_synthesis
test
[ "[CH2:1]1[C:6]2([CH2:11][C:10](=[O:12])[CH2:9][C:8](=[O:13])[CH2:7]2)[CH2:5][CH2:4][O:3][CH2:2]1.C1(C)C=CC=CC=1.C([O-])(=O)C.C([O-])(=O)C.C([O-])(=O)C.[CH3:33][C:34]1[C:39]([Pb+3])=[C:38]([CH3:41])[CH:37]=[C:36]([C:42]2[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=2)[CH:35]=1.Cl>CN(C)C1C=CN=CC=1.C(Cl)(Cl)Cl>[CH3:33][C:34]1[CH:35]=[C:36]([C:42]2[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=2)[CH:37]=[C:38]([CH3:41])[C:39]=1[CH:9]1[C:10](=[O:12])[CH2:11][C:6]2([CH2:5][CH2:4][O:3][CH2:2][CH2:1]2)[CH2:7][C:8]1=[O:13]" ]
CC(=O)O.CO.Cl.O=C1NC2=CC(C3=CC=CO3)=CC=C2C2=C1CCC2.[MgH2]
O=C1NC2=CC(C3=CC=CO3)=CC=C2C2CCCC12
forward_synthesis
test
[ "[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]1[CH:7]=[CH:8][C:9]2[C:10]3[CH2:19][CH2:18][CH2:17][C:11]=3[C:12](=[O:16])[NH:13][C:14]=2[CH:15]=1.[Mg].C(O)(=O)C.Cl>CO>[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]1[CH:7]=[CH:8][C:9]2[CH:10]3[CH2:19][CH2:18][CH2:17][CH:11]3[C:12](=[O:16])[NH:13][C:14]=2[CH:15]=1" ]
N#CSCCl.OC(=S)C1=CC=CC=C1Cl
N#CSCOC(=S)C1=CC=CC=C1Cl
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:10]=[CH:9][CH:8]=[CH:7][C:3]=1[C:4]([OH:6])=[S:5].Cl[CH2:12][S:13][C:14]#[N:15]>>[S:13]([CH2:12][O:6][C:4](=[S:5])[C:3]1[CH:7]=[CH:8][CH:9]=[CH:10][C:2]=1[Cl:1])[C:14]#[N:15]" ]
CC(=O)[O-].CC(C)NCC(=O)N1CC(C)(C)C2=CC=C(N3C(=O)N(CC4=CC=NC(Cl)=C4)C(C)(C)C3=O)C=C21.CC1(C)C2=CC=C(P(C3=CC=CC=C3)C3=CC=CC=C3)C=C2OC2=CC(P(C3=CC=CC=C3)C3=CC=CC=C3)=CC=C21.CN1CCCC1=O.ClCCl.NC1=CC=CN=C1.O=C([O-])[O-].[Cs+].[Pd+2]
CC(C)NCC(=O)N1CC(C)(C)C2=CC=C(N3C(=O)N(CC4=CC=NC(NC5=CC=CN=C5)=C4)C(C)(C)C3=O)C=C21
forward_synthesis
test
[ "Cl[C:2]1[CH:7]=[C:6]([CH2:8][N:9]2[C:13]([CH3:15])([CH3:14])[C:12](=[O:16])[N:11]([C:17]3[CH:25]=[C:24]4[C:20]([C:21]([CH3:34])([CH3:33])[CH2:22][N:23]4[C:26](=[O:32])[CH2:27][NH:28][CH:29]([CH3:31])[CH3:30])=[CH:19][CH:18]=3)[C:10]2=[O:35])[CH:5]=[CH:4][N:3]=1.[NH2:36][C:37]1[CH:38]=[N:39][CH:40]=[CH:41][CH:42]=1.CC1(C)C2C=CC(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=2OC2C1=CC=C(P(C1C=CC=CC=1)C1C=CC=CC=1)C=2.C(=O)([O-])[O-].[Cs+].[Cs+]>CN1CCCC1=O.ClCCl.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH:29]([NH:28][CH2:27][C:26]([N:23]1[C:24]2[C:20](=[CH:19][CH:18]=[C:17]([N:11]3[C:12](=[O:16])[C:13]([CH3:15])([CH3:14])[N:9]([CH2:8][C:6]4[CH:5]=[CH:4][N:3]=[C:2]([NH:36][C:37]5[CH:38]=[N:39][CH:40]=[CH:41][CH:42]=5)[CH:7]=4)[C:10]3=[O:35])[CH:25]=2)[C:21]([CH3:34])([CH3:33])[CH2:22]1)=[O:32])([CH3:31])[CH3:30]" ]
C1CCOC1.CC(C)(C)C1=CC(N)=NO1.NC1=NNC=C1.O=C1NC2=CC=CC=C2/C1=C/O
CC(C)(C)C1=CC(NC=C2C(=O)NC3=CC=CC=C23)=NO1
forward_synthesis
test
[ "NC1C=CNN=1.O/[CH:8]=[C:9]1\\[C:10](=[O:18])[NH:11][C:12]2[C:17]\\1=[CH:16][CH:15]=[CH:14][CH:13]=2.[C:19]([C:23]1[O:27][N:26]=[C:25]([NH2:28])[CH:24]=1)([CH3:22])([CH3:21])[CH3:20]>O1CCCC1>[C:19]([C:23]1[O:27][N:26]=[C:25]([NH:28][CH:8]=[C:9]2[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[NH:11][C:10]2=[O:18])[CH:24]=1)([CH3:22])([CH3:21])[CH3:20]" ]
Br.CCOC(=O)C1=C(C2=CC(OC)=C(OC)C([N+](=O)[O-])=C2)OC=N1
NCC(=O)C1=CC(O)=C(O)C([N+](=O)[O-])=C1
forward_synthesis
test
[ "C[O:2][C:3]1[CH:4]=[C:5]([C:14]2[O:18]C=[N:16][C:15]=2C(OCC)=O)[CH:6]=[C:7]([N+:11]([O-:13])=[O:12])[C:8]=1[O:9]C.[BrH:24]>>[BrH:24].[NH2:16][CH2:15][C:14]([C:5]1[CH:6]=[C:7]([N+:11]([O-:13])=[O:12])[C:8]([OH:9])=[C:3]([OH:2])[CH:4]=1)=[O:18]" ]
C1CCOC1.CCOC(=O)C1=C(C2=CC=CC=C2)C2=CC=C(OC)C=C2C1=O.Cl[Mg]C1CCCCC1
CCOC(=O)C1=C(C2=CC=CC=C2)C2=CC=C(OC)C=C2C1(O)C1CCCCC1
forward_synthesis
test
[ "[CH2:1]([O:3][C:4]([C:6]1[C:7](=[O:23])[C:8]2[C:13]([C:14]=1[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)=[CH:12][CH:11]=[C:10]([O:21][CH3:22])[CH:9]=2)=[O:5])[CH3:2].[CH:24]1([Mg]Cl)[CH2:29][CH2:28][CH2:27][CH2:26][CH2:25]1>C1COCC1>[CH2:1]([O:3][C:4]([C:6]1[C:7]([CH:24]2[CH2:29][CH2:28][CH2:27][CH2:26][CH2:25]2)([OH:23])[C:8]2[C:13]([C:14]=1[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)=[CH:12][CH:11]=[C:10]([O:21][CH3:22])[CH:9]=2)=[O:5])[CH3:2]" ]
CCCCC1=CC=C(CNCC2=CC=CC(CC(=O)OC)=C2)C=C1.CN1C=NC(S(=O)(=O)Cl)=C1
CCCCC1=CC=C(CN(CC2=CC=CC(CC(=O)OC)=C2)S(=O)(=O)C2=CN(C)C=N2)C=C1
forward_synthesis
test
[ "[CH3:1][O:2][C:3](=[O:24])[CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([CH2:11][NH:12][CH2:13][C:14]2[CH:19]=[CH:18][C:17]([CH2:20][CH2:21][CH2:22][CH3:23])=[CH:16][CH:15]=2)[CH:6]=1.[CH3:25][N:26]1[CH:30]=[C:29]([S:31](Cl)(=[O:33])=[O:32])[N:28]=[CH:27]1>>[CH3:1][O:2][C:3](=[O:24])[CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([CH2:11][N:12]([CH2:13][C:14]2[CH:19]=[CH:18][C:17]([CH2:20][CH2:21][CH2:22][CH3:23])=[CH:16][CH:15]=2)[S:31]([C:29]2[N:28]=[CH:27][N:26]([CH3:25])[CH:30]=2)(=[O:33])=[O:32])[CH:6]=1" ]
C1=CC=C(CN2C(NC3CCNC3)=NC3=CC=CC=C32)N=C1.CN(C)C=O.Cl.N#CCCl.O=C([O-])[O-].[Na+]
N#CCN1CCC(NC2=NC3=CC=CC=C3N2CC2=CC=CC=N2)C1
forward_synthesis
test
[ "Cl.Cl.[N:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[CH2:9][N:10]1[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=2[N:12]=[C:11]1[NH:19][CH:20]1[CH2:24][CH2:23][NH:22][CH2:21]1.C(=O)([O-])[O-].[Na+].[Na+].Cl[CH2:32][C:33]#[N:34]>CN(C)C=O>[N:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[CH2:9][N:10]1[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=2[N:12]=[C:11]1[NH:19][CH:20]1[CH2:24][CH2:23][N:22]([CH2:32][C:33]#[N:34])[CH2:21]1" ]
CC1=CC=CC=C1.CCO.CCOC(=O)N1CCN(CCC2=CC=CC(Cl)=C2)CC1.CCOC(=O)N1CCNCC1.ClC1=CC=CC(CCBr)=C1.O.[K+].[OH-]
ClC1=CC=CC(CCN2CCNCC2)=C1
forward_synthesis
test
[ "[OH-].[K+].C(OC([N:8]1[CH2:13][CH2:12][N:11]([CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([Cl:22])[CH:17]=2)[CH2:10][CH2:9]1)=O)C.C(OC(N1CCNCC1)=O)C.ClC1C=C(CCBr)C=CC=1>O.C1(C)C=CC=CC=1.C(O)C>[Cl:22][C:18]1[CH:17]=[C:16]([CH2:15][CH2:14][N:11]2[CH2:10][CH2:9][NH:8][CH2:13][CH2:12]2)[CH:21]=[CH:20][CH:19]=1" ]
CC[Si](CC)(CC)O[C@@H]1C[C@H](O)[C@H](C/C=C\CCCC23OCC(C)(CO2)CO3)[C@H]1CS(=O)(=O)C1=CC=CC=C1.O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
CC12COC(CCC/C=C\C[C@@H]3[C@@H](CS(=O)(=O)C4=CC=CC=C4)[C@H](O)C[C@@H]3O)(OC1)OC2
forward_synthesis
test
[ "[CH3:1][C:2]12[CH2:9][O:8][C:5]([CH2:10][CH2:11][CH2:12]/[CH:13]=[CH:14]\\[CH2:15][C@@H:16]3[C@@H:20]([CH2:21][S:22]([C:25]4[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=4)(=[O:24])=[O:23])[C@H:19]([O:31][Si](CC)(CC)CC)[CH2:18][C@@H:17]3[OH:39])([O:6][CH2:7]1)[O:4][CH2:3]2.C1(P(=O)(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>>[CH3:1][C:2]12[CH2:7][O:6][C:5]([CH2:10][CH2:11][CH2:12]/[CH:13]=[CH:14]\\[CH2:15][C@@H:16]3[C@@H:20]([CH2:21][S:22]([C:25]4[CH:26]=[CH:27][CH:28]=[CH:29][CH:30]=4)(=[O:24])=[O:23])[C@H:19]([OH:31])[CH2:18][C@@H:17]3[OH:39])([O:4][CH2:3]1)[O:8][CH2:9]2" ]
C1COCCO1.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=C(Br)C=CC2=C(Cl)C=CN=C12.CCN(C(C)C)C(C)C.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.SCC1=CC=CC=C1.[Pd]
CC1=C(SCC2=CC=CC=C2)C=CC2=C(Cl)C=CN=C12
forward_synthesis
test
[ "Br[C:2]1[C:11]([CH3:12])=[C:10]2[C:5]([C:6]([Cl:13])=[CH:7][CH:8]=[N:9]2)=[CH:4][CH:3]=1.CCN(C(C)C)C(C)C.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.[CH2:65]([SH:72])[C:66]1[CH:71]=[CH:70][CH:69]=[CH:68][CH:67]=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.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd].[Pd].O1CCOCC1>[CH2:65]([S:72][C:2]1[C:11]([CH3:12])=[C:10]2[C:5]([C:6]([Cl:13])=[CH:7][CH:8]=[N:9]2)=[CH:4][CH:3]=1)[C:66]1[CH:71]=[CH:70][CH:69]=[CH:68][CH:67]=1" ]
CC1=C(Br)C(=O)N(C2CCCC2)C2=NC(S(C)=O)=NC=C12.CC1=CC=CC=C1.CN1CCN(C2=CC=C(N)N=C2)CC1
CC1=C(Br)C(=O)N(C2CCCC2)C2=NC(NC3=CC=C(N4CCN(C)CC4)C=N3)=NC=C12
forward_synthesis
test
[ "[Br:1][C:2]1[C:14](=[O:15])[N:13]([CH:16]2[CH2:20][CH2:19][CH2:18][CH2:17]2)[C:5]2[N:6]=[C:7](S(C)=O)[N:8]=[CH:9][C:4]=2[C:3]=1[CH3:21].[CH3:22][N:23]1[CH2:28][CH2:27][N:26]([C:29]2[CH:30]=[CH:31][C:32]([NH2:35])=[N:33][CH:34]=2)[CH2:25][CH2:24]1>C1(C)C=CC=CC=1>[Br:1][C:2]1[C:14](=[O:15])[N:13]([CH:16]2[CH2:20][CH2:19][CH2:18][CH2:17]2)[C:5]2[N:6]=[C:7]([NH:35][C:32]3[CH:31]=[CH:30][C:29]([N:26]4[CH2:27][CH2:28][N:23]([CH3:22])[CH2:24][CH2:25]4)=[CH:34][N:33]=3)[N:8]=[CH:9][C:4]=2[C:3]=1[CH3:21]" ]
CN(C)C=O.ClCCCBr.N#CC1=CC=C(C2=CC=CC=C2)C(O)=C1.O=C([O-])[O-].[K+]
N#CC1=CC=C(C2=CC=CC=C2)C(OCCCCl)=C1
forward_synthesis
test
[ "[OH:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[C:5]#[N:6].C(=O)([O-])[O-].[K+].[K+].Br[CH2:23][CH2:24][CH2:25][Cl:26]>CN(C)C=O>[Cl:26][CH2:25][CH2:24][CH2:23][O:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[C:10]1[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=1)[C:5]#[N:6]" ]
C1CCOC1.CCOC(=O)CCCCC(=O)C1=C(C)C=C(C)C(C)=C1O.[Al+3].[H-].[Li+]
CC1=CC(C)=C(C(O)CCCCCO)C(O)=C1C
forward_synthesis
test
[ "[OH:1][C:2]1[C:18]([CH3:19])=[C:17]([CH3:20])[CH:16]=[C:15]([CH3:21])[C:3]=1[C:4]([CH2:6][CH2:7][CH2:8][CH2:9][C:10](OCC)=[O:11])=[O:5].[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCCC1>[OH:1][C:2]1[C:18]([CH3:19])=[C:17]([CH3:20])[CH:16]=[C:15]([CH3:21])[C:3]=1[CH:4]([OH:5])[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][OH:11]" ]
C1=CN=C(N2CCNCC2)N=C1.COC1=CC=C(CN(CC2=CC=C(OC)C=C2)C2=NC=C(C3=NC(N4CCOCC4)=NC4=C3CCN4C3=CC=C(C(=O)O)C=C3)C=N2)C=C1.Cl
COC1=CC=C(CN(CC2=CC=C(OC)C=C2)C2=NC=C(C3=NC(N4CCOCC4)=NC4=C3CCN4C3=CC=C(C(=O)N4CCN(C5=NC=CC=N5)CC4)C=C3)C=N2)C=C1
forward_synthesis
test
[ "[CH3:1][O:2][C:3]1[CH:49]=[CH:48][C:6]([CH2:7][N:8]([CH2:39][C:40]2[CH:45]=[CH:44][C:43]([O:46][CH3:47])=[CH:42][CH:41]=2)[C:9]2[N:14]=[CH:13][C:12]([C:15]3[C:16]4[CH2:29][CH2:28][N:27]([C:30]5[CH:38]=[CH:37][C:33]([C:34](O)=[O:35])=[CH:32][CH:31]=5)[C:17]=4[N:18]=[C:19]([N:21]4[CH2:26][CH2:25][O:24][CH2:23][CH2:22]4)[N:20]=3)=[CH:11][N:10]=2)=[CH:5][CH:4]=1.Cl.Cl.[N:52]1[CH:57]=[CH:56][CH:55]=[N:54][C:53]=1[N:58]1[CH2:63][CH2:62][NH:61][CH2:60][CH2:59]1>>[CH3:1][O:2][C:3]1[CH:49]=[CH:48][C:6]([CH2:7][N:8]([CH2:39][C:40]2[CH:45]=[CH:44][C:43]([O:46][CH3:47])=[CH:42][CH:41]=2)[C:9]2[N:14]=[CH:13][C:12]([C:15]3[C:16]4[CH2:29][CH2:28][N:27]([C:30]5[CH:31]=[CH:32][C:33]([C:34]([N:61]6[CH2:62][CH2:63][N:58]([C:53]7[N:52]=[CH:57][CH:56]=[CH:55][N:54]=7)[CH2:59][CH2:60]6)=[O:35])=[CH:37][CH:38]=5)[C:17]=4[N:18]=[C:19]([N:21]4[CH2:22][CH2:23][O:24][CH2:25][CH2:26]4)[N:20]=3)=[CH:11][N:10]=2)=[CH:5][CH:4]=1" ]
CC(=O)O.COC1=CC=C(CNC2=NC=NC3=C2C=CN3[C@@H]2O[C@H](CN(CCCCC(=O)NC3=CC=C(C(C)(C)C)C=C3N)C(C)C)[C@H]3OC(C)(C)O[C@H]32)C(OC)=C1
COC1=CC=C(CNC2=NC=NC3=C2C=CN3[C@@H]2O[C@H](CN(CCCCC3=NC4=CC(C(C)(C)C)=CC=C4N3)C(C)C)[C@H]3OC(C)(C)O[C@H]32)C(OC)=C1
forward_synthesis
test
[ "[NH2:1][C:2]1[CH:7]=[C:6]([C:8]([CH3:11])([CH3:10])[CH3:9])[CH:5]=[CH:4][C:3]=1[NH:12][C:13](=O)[CH2:14][CH2:15][CH2:16][CH2:17][N:18]([CH2:22][C@@H:23]1[C@@H:30]2[C@@H:26]([O:27][C:28]([CH3:32])([CH3:31])[O:29]2)[C@H:25]([N:33]2[C:37]3[N:38]=[CH:39][N:40]=[C:41]([NH:42][CH2:43][C:44]4[CH:49]=[CH:48][C:47]([O:50][CH3:51])=[CH:46][C:45]=4[O:52][CH3:53])[C:36]=3[CH:35]=[CH:34]2)[O:24]1)[CH:19]([CH3:21])[CH3:20]>C(O)(=O)C>[C:8]([C:6]1[CH:5]=[CH:4][C:3]2[NH:12][C:13]([CH2:14][CH2:15][CH2:16][CH2:17][N:18]([CH2:22][C@@H:23]3[C@H:30]4[O:29][C:28]([CH3:31])([CH3:32])[O:27][C@H:26]4[C@H:25]([N:33]4[C:37]5[N:38]=[CH:39][N:40]=[C:41]([NH:42][CH2:43][C:44]6[CH:49]=[CH:48][C:47]([O:50][CH3:51])=[CH:46][C:45]=6[O:52][CH3:53])[C:36]=5[CH:35]=[CH:34]4)[O:24]3)[CH:19]([CH3:21])[CH3:20])=[N:1][C:2]=2[CH:7]=1)([CH3:9])([CH3:11])[CH3:10]" ]
C1CCOC1.CCN(CC)S(F)(F)F.CCOC(=O)C1=CN2C3=C(CCN2CO)C(F)=C(F)C=C3C1=O.CO
CCOC(=O)C1=CN2C3=C(CCN2COC)C(F)=C(F)C=C3C1=O
forward_synthesis
test
[ "[F:1][C:2]1[C:11]([F:12])=[CH:10][C:9]2[C:13](=[O:21])[C:14]([C:16]([O:18][CH2:19][CH3:20])=[O:17])=[CH:15][N:7]3[C:8]=2[C:3]=1[CH2:4][CH2:5][N:6]3[CH2:22][OH:23].[CH2:24](N(S(F)(F)F)CC)C.CO>O1CCCC1>[F:1][C:2]1[C:11]([F:12])=[CH:10][C:9]2[C:13](=[O:21])[C:14]([C:16]([O:18][CH2:19][CH3:20])=[O:17])=[CH:15][N:7]3[C:8]=2[C:3]=1[CH2:4][CH2:5][N:6]3[CH2:22][O:23][CH3:24]" ]
C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C=C(OC)O[Si](C)(C)C(C)(C)C.CC(=O)[O-].CC1=NC2=CC(Cl)=CC(OS(=O)(=O)C(F)(F)F)=C2C(C)=C1CC1=CC=C(Cl)C=C1.CC1=NC2=CC(OS(=O)(=O)C(F)(F)F)=CC(Cl)=C2C(C)=C1CC1=CC=C(Cl)C=C1.CCOC(C)=O.CN(C)C=O.O=C(C=CC1=CC=CC=C1)C=CC1=CC=CC=C1.[Fe+2].[Na+].[Pd]
COC(=O)CC1=CC(Cl)=CC2=NC(C)=C(CC3=CC=C(Cl)C=C3)C(C)=C12
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([CH3:21])=[C:7]([CH2:13][C:14]3[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][CH:15]=3)[C:8]([CH3:12])=[N:9]2)=[C:4](OS(C(F)(F)F)(=O)=O)[CH:3]=1.ClC1C=C(OS(C(F)(F)F)(=O)=O)C=C2C=1C(C)=C(CC1C=CC(Cl)=CC=1)C(C)=N2.C([Si]([O:66][C:67]([O:69][CH3:70])=[CH2:68])(C)C)(C)(C)C.C([O-])(=O)C.[Na+]>CN(C)C=O.C(OCC)(=O)C.[Pd].C(=CC(C=CC1C=CC=CC=1)=O)C1C=CC=CC=1.C(=CC(C=CC1C=CC=CC=1)=O)C1C=CC=CC=1.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2]>[CH3:70][O:69][C:67](=[O:66])[CH2:68][C:4]1[CH:3]=[C:2]([Cl:1])[CH:11]=[C:10]2[C:5]=1[C:6]([CH3:21])=[C:7]([CH2:13][C:14]1[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][CH:15]=1)[C:8]([CH3:12])=[N:9]2" ]
CC(=O)[O-].CC1=CC=C(Cl)C=C1C1CC(=O)CC(=O)C1.CCO.[NH4+]
CC1=CC=C(Cl)C=C1C1CC(=O)C=C(N)C1
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([CH3:16])=[C:6]([CH:8]2[CH2:13][C:12](=O)[CH2:11][C:10](=[O:15])[CH2:9]2)[CH:7]=1.C([O-])(=O)C.[NH4+:21]>C(O)C>[NH2:21][C:12]1[CH2:13][CH:8]([C:6]2[CH:7]=[C:2]([Cl:1])[CH:3]=[CH:4][C:5]=2[CH3:16])[CH2:9][C:10](=[O:15])[CH:11]=1" ]
CCC(=O)[O-].CCO.FC(F)(F)C1=CN=C2C(=C1)C=CN2CC1=CC=NC=C1.O.[K+].[OH-]
O=C(O)C1=CC2=CC(C(F)(F)F)=CN=C2N1CC1=CC=NC=C1
forward_synthesis
test
[ "[OH-].[K+].[F:3][C:4]([F:22])([F:21])[C:5]1[CH:6]=[C:7]2[CH:13]=[CH:12][N:11]([CH2:14][C:15]3[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=3)[C:8]2=[N:9][CH:10]=1.CC[C:25]([O-:27])=[O:26]>O.C(O)C>[F:22][C:4]([F:21])([F:3])[C:5]1[CH:6]=[C:7]2[CH:13]=[C:12]([C:25]([OH:27])=[O:26])[N:11]([CH2:14][C:15]3[CH:20]=[CH:19][N:18]=[CH:17][CH:16]=3)[C:8]2=[N:9][CH:10]=1" ]
CC(C)[N-]C(C)C.CI.CN(C)C=O.N#CC1=CC=C(C2NC(=O)N(C3=CC=CC(C(F)(F)F)=C3)C3=C2C(=O)CCC3)C=C1.O.[Li+]
CN1C(=O)N(C2=CC=CC(C(F)(F)F)=C2)C2=C(C(=O)CCC2)C1C1=CC=C(C#N)C=C1
forward_synthesis
test
[ "[CH:1]([N-]C(C)C)(C)C.[Li+].[O:9]=[C:10]1[NH:19][CH:18]([C:20]2[CH:27]=[CH:26][C:23]([C:24]#[N:25])=[CH:22][CH:21]=2)[C:17]2[C:16](=[O:28])[CH2:15][CH2:14][CH2:13][C:12]=2[N:11]1[C:29]1[CH:34]=[CH:33][CH:32]=[C:31]([C:35]([F:38])([F:37])[F:36])[CH:30]=1.CI.O>CN(C)C=O>[F:37][C:35]([F:38])([F:36])[C:31]1[CH:30]=[C:29]([N:11]2[C:12]3[CH2:13][CH2:14][CH2:15][C:16](=[O:28])[C:17]=3[CH:18]([C:20]3[CH:21]=[CH:22][C:23]([C:24]#[N:25])=[CH:26][CH:27]=3)[N:19]([CH3:1])[C:10]2=[O:9])[CH:34]=[CH:33][CH:32]=1" ]
BrBr.CC(=O)O.O=CC1=CC(=O)C(OCC2=CC=CC=C2)=CN1
O=CC1=C(Br)C(=O)C(OCC2=CC=CC=C2)=CN1
forward_synthesis
test
[ "[O:1]=[C:2]1[C:7]([O:8][CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[CH:6][NH:5][C:4]([CH:16]=[O:17])=[CH:3]1.[Br:18]Br>CC(O)=O>[Br:18][C:3]1[C:2](=[O:1])[C:7]([O:8][CH2:9][C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=2)=[CH:6][NH:5][C:4]=1[CH:16]=[O:17]" ]
CC(C)(C)C1=CC(F)=C2C(=O)N(C3=CC=CC(N4C=C(C#N)C=N4)=C3)N=CC2=C1.CCO.O
CC(C)(C)C1=CC(F)=C2C(=O)N(C3=CC=CC(N4C=C(C(N)=O)C=N4)=C3)N=CC2=C1
forward_synthesis
test
[ "[C:1]([C:5]1[CH:6]=[C:7]2[C:12](=[C:13]([F:15])[CH:14]=1)[C:11](=[O:16])[N:10]([C:17]1[CH:18]=[C:19]([N:23]3[CH:27]=[C:26]([C:28]#[N:29])[CH:25]=[N:24]3)[CH:20]=[CH:21][CH:22]=1)[N:9]=[CH:8]2)([CH3:4])([CH3:3])[CH3:2].C([OH:32])C>O>[C:1]([C:5]1[CH:6]=[C:7]2[C:12](=[C:13]([F:15])[CH:14]=1)[C:11](=[O:16])[N:10]([C:17]1[CH:18]=[C:19]([N:23]3[CH:27]=[C:26]([C:28]([NH2:29])=[O:32])[CH:25]=[N:24]3)[CH:20]=[CH:21][CH:22]=1)[N:9]=[CH:8]2)([CH3:4])([CH3:2])[CH3:3]" ]
C1=CC=NC=C1.C1CCOC1.CC1=CC(N)=CC(N2CCC3=CC=CC=C3C2)=N1.CCOC(=O)C(=O)Cl
CCOC(=O)C(=O)NC1=CC(C)=NC(N2CCC3=CC=CC=C3C2)=C1
forward_synthesis
test
[ "Cl[C:2](=[O:8])[C:3]([O:5][CH2:6][CH3:7])=[O:4].[CH2:9]1[C:18]2[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH2:12][CH2:11][N:10]1[C:19]1[CH:24]=[C:23]([NH2:25])[CH:22]=[C:21]([CH3:26])[N:20]=1>C1COCC1.N1C=CC=CC=1>[CH2:6]([O:5][C:3](=[O:4])[C:2]([NH:25][C:23]1[CH:22]=[C:21]([CH3:26])[N:20]=[C:19]([N:10]2[CH2:11][CH2:12][C:13]3[C:18](=[CH:17][CH:16]=[CH:15][CH:14]=3)[CH2:9]2)[CH:24]=1)=[O:8])[CH3:7]" ]
CC(C)(C)OC(=O)N1CCC(C2=CC=C(OCCCOCC3=CC=CC=C3)C=C2)C(OCC2=CC=C3C=CC(CBr)=CC3=C2)C1.CN(C)CC1=CC=C2C=CC(COC3CN(C(=O)OC(C)(C)C)CCC3C3=CC=C(OCCCOCC4=CC=CC=C4)C=C3)=CC2=C1.OCCOC1CCCCO1
OCCOCC1=CC=C2C=CC(COC3CNCCC3C3=CC=C(OCCCOCC4=CC=CC=C4)C=C3)=CC2=C1
forward_synthesis
test
[ "[CH2:1]([O:8][CH2:9][CH2:10][CH2:11][O:12][C:13]1[CH:18]=[CH:17][C:16]([CH:19]2[CH2:24][CH2:23][N:22](C(OC(C)(C)C)=O)[CH2:21][CH:20]2[O:32][CH2:33][C:34]2[CH:43]=[CH:42]C3[C:36](=[CH:37]C(CBr)=CC=3)[CH:35]=2)=[CH:15][CH:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O1[CH2:51][CH2:50][CH2:49][CH2:48][CH:47]1[O:52][CH2:53][CH2:54][OH:55].C(OCCCOC1C=CC(C2CCN(C(OC(C)(C)C)=O)CC2OCC2C=CC3C(=CC(CN(C)C)=CC=3)C=2)=CC=1)C1C=CC=CC=1>>[CH2:1]([O:8][CH2:9][CH2:10][CH2:11][O:12][C:13]1[CH:18]=[CH:17][C:16]([CH:19]2[CH2:24][CH2:23][NH:22][CH2:21][CH:20]2[O:32][CH2:33][C:34]2[CH:35]=[C:36]3[C:51]([CH:50]=[CH:49][C:48]([CH2:47][O:52][CH2:53][CH2:54][OH:55])=[CH:37]3)=[CH:42][CH:43]=2)=[CH:15][CH:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1" ]
CCOC(=O)N1CCC(Br)C(O[Si](C)(C)C(C)(C)C)C1.CCOC(=O)N1CCC(N=[N+]=[N-])C(O)C1
CCOC(=O)N1CCC(N=[N+]=[N-])C(O[Si](C)(C)C(C)(C)C)C1
forward_synthesis
test
[ "[N:1]([CH:4]1[CH2:9][CH2:8][N:7]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[CH2:6][CH:5]1[OH:15])=[N+:2]=[N-:3].BrC1CCN(C(OCC)=O)CC1O[Si:29]([C:32]([CH3:35])([CH3:34])[CH3:33])([CH3:31])[CH3:30]>>[N:1]([CH:4]1[CH2:9][CH2:8][N:7]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[CH2:6][CH:5]1[O:15][Si:29]([C:32]([CH3:35])([CH3:34])[CH3:33])([CH3:31])[CH3:30])=[N+:2]=[N-:3]" ]
C1CC2=C(C1)O2.C1CCOC1.CC(=O)[O-].CC(C)O.CC(C)OP(OC(C)C)OC(C)C.CCCCCC.CN1CCCC1=NC1=NC=NC2=C1NC=N2.CN1CCCC1=O.CS(C)=O.NC1=NC=NC2=C1NC=N2.[Li]CCCC.[Pd+2]
CN1CCCC1=NC1=NC=NC2=C1N=CN2C1C=CC(O)C1
forward_synthesis
test
[ "P(OC(C)C)(OC(C)C)OC(C)C.C([Li])CCC.CCCCCC.[CH3:25][N:26]1[CH2:30][CH2:29][CH2:28][C:27]1=[N:31][C:32]1[N:40]=[CH:39][N:38]=[C:37]2[C:33]=1[NH:34][CH:35]=[N:36]2.N1C(N)=C2C(N=CN2)=NC=1.[O:51]1[C:53]2[CH2:54][CH2:55][CH2:56][C:52]1=2>O1CCCC1.CC(O)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.CN1CCCC1=O.CS(C)=O>[CH3:25][N:26]1[CH2:30][CH2:29][CH2:28][C:27]1=[N:31][C:32]1[N:40]=[CH:39][N:38]=[C:37]2[C:33]=1[N:34]=[CH:35][N:36]2[CH:55]1[CH2:56][CH:52]([OH:51])[CH:53]=[CH:54]1" ]
BrB(Br)Br.CCOC(=O)NC1COC2=CC=C(OC)C=C2C1CC1=CC=CC=C1.ClCCl.O=C([O-])O.[Na+]
CCOC(=O)NC1COC2=CC=C(O)C=C2C1CC1=CC=CC=C1
forward_synthesis
test
[ "[CH2:1]([CH:8]1[C:17]2[C:12](=[CH:13][CH:14]=[C:15]([O:18]C)[CH:16]=2)[O:11][CH2:10][CH:9]1[NH:20][C:21](=[O:25])[O:22][CH2:23][CH3:24])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.B(Br)(Br)Br.C(=O)([O-])O.[Na+]>C(Cl)Cl>[CH2:1]([CH:8]1[C:17]2[C:12](=[CH:13][CH:14]=[C:15]([OH:18])[CH:16]=2)[O:11][CH2:10][CH:9]1[NH:20][C:21](=[O:25])[O:22][CH2:23][CH3:24])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1" ]
C1=CC=C([PH](C2=CC=CC=C2)(C2=CC=CC=C2)[Pd]([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)([PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)[PH](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C1COCCO1.CC1(C)OB(C2=CC=C3C(=O)OCC3=C2)OC1(C)C.COC1=CC=C(Br)C(OC)=C1OCC1CC1.O=C([O-])[O-].[Cs+]
COC1=CC=C(C2=CC=C3C(=O)OCC3=C2)C(OC)=C1OCC1CC1
forward_synthesis
test
[ "CC1(C)C(C)(C)OB([C:9]2[CH:10]=[C:11]3[C:15](=[CH:16][CH:17]=2)[C:14](=[O:18])[O:13][CH2:12]3)O1.C(=O)([O-])[O-].[Cs+].[Cs+].Br[C:27]1[CH:32]=[CH:31][C:30]([O:33][CH3:34])=[C:29]([O:35][CH2:36][CH:37]2[CH2:39][CH2:38]2)[C:28]=1[O:40][CH3:41]>O1CCOCC1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[CH:37]1([CH2:36][O:35][C:29]2[C:28]([O:40][CH3:41])=[C:27]([C:9]3[CH:10]=[C:11]4[C:15](=[CH:16][CH:17]=3)[C:14](=[O:18])[O:13][CH2:12]4)[CH:32]=[CH:31][C:30]=2[O:33][CH3:34])[CH2:38][CH2:39]1" ]
C1CCOC1.CCN(C(C)C)C(C)C.CN(C)C(ON1C(=O)CCC1=O)=[N+](C)C.F[B-](F)(F)F.O=C(O)CCCOC1=CC=C2NC(=O)OC(C#CC3CC3)(C(F)(F)F)C2=C1
O=C(CCCOC1=CC=C2NC(=O)OC(C#CC3CC3)(C(F)(F)F)C2=C1)ON1C(=O)CCC1=O
forward_synthesis
test
[ "[CH:1]1([C:4]#[C:5][C:6]2([C:24]([F:27])([F:26])[F:25])[O:11][C:10](=[O:12])[NH:9][C:8]3[CH:13]=[CH:14][C:15]([O:17][CH2:18][CH2:19][CH2:20][C:21]([OH:23])=[O:22])=[CH:16][C:7]2=3)[CH2:3][CH2:2]1.C(N(CC)C(C)C)(C)C.[B-](F)(F)(F)F.CN(C(O[N:50]1[C:55](=[O:56])[CH2:54][CH2:53][C:51]1=[O:52])=[N+](C)C)C>C1COCC1>[O:52]=[C:51]1[CH2:53][CH2:54][C:55](=[O:56])[N:50]1[O:22][C:21](=[O:23])[CH2:20][CH2:19][CH2:18][O:17][C:15]1[CH:14]=[CH:13][C:8]2[NH:9][C:10](=[O:12])[O:11][C:6]([C:5]#[C:4][CH:1]3[CH2:3][CH2:2]3)([C:24]([F:27])([F:26])[F:25])[C:7]=2[CH:16]=1" ]
CO.ClCCl.O=C(CC1(C2=CC=CC=C2)CCC1)C1=CC=CC=N1.[BH4-].[Na+]
OC(CC1(C2=CC=CC=C2)CCC1)C1=CC=CC=N1
forward_synthesis
test
[ "[C:1]1([C:7]2([CH2:11][C:12]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][N:15]=3)=[O:13])[CH2:10][CH2:9][CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[BH4-].[Na+].ClCCl>ClCCl.CO>[C:1]1([C:7]2([CH2:11][CH:12]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][N:15]=3)[OH:13])[CH2:10][CH2:9][CH2:8]2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1" ]
CCOC(=O)C1=C(C)N=C(N2C=NNC2=O)S1.FC1(F)CC1CBr.FC1=CC=C(CBr)C=C1
CCOC(=O)C1=C(C)N=C(N2C=NN(CC3=CC=C(F)C=C3)C2=O)S1
forward_synthesis
test
[ "BrCC1CC1(F)F.Br[CH2:9][C:10]1[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=1.[CH3:17][C:18]1[N:19]=[C:20]([N:28]2[C:32](=[O:33])[NH:31][N:30]=[CH:29]2)[S:21][C:22]=1[C:23]([O:25][CH2:26][CH3:27])=[O:24]>>[F:16][C:13]1[CH:14]=[CH:15][C:10]([CH2:9][N:31]2[C:32](=[O:33])[N:28]([C:20]3[S:21][C:22]([C:23]([O:25][CH2:26][CH3:27])=[O:24])=[C:18]([CH3:17])[N:19]=3)[CH:29]=[N:30]2)=[CH:11][CH:12]=1" ]
C=CC1=CC=NC=C1.CC(=O)[O-].CC1=CC=CC=C1P(C1=CC=CC=C1C)C1=CC=CC=C1C.CCN(CC)CC.CN(C)C=O.COC1=CC=CC=C1CNC1=CC=C2C=C(Br)C=CC2=N1.O.[Pd+2]
COC1=CC=CC=C1CNC1=CC=C2C=C(/C=C/C3=CC=NC=C3)C=CC2=N1
forward_synthesis
test
[ "Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[C:7]([NH:12][CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[O:20][CH3:21])[CH:6]=[CH:5]2.[CH:22]([C:24]1[CH:29]=[CH:28][N:27]=[CH:26][CH:25]=1)=[CH2:23].C(N(CC)CC)C.C1(C)C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C>CN(C)C=O.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O>[CH3:21][O:20][C:15]1[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=1[CH2:13][NH:12][C:7]1[CH:6]=[CH:5][C:4]2[C:9](=[CH:10][CH:11]=[C:2](/[CH:23]=[CH:22]/[C:24]3[CH:29]=[CH:28][N:27]=[CH:26][CH:25]=3)[CH:3]=2)[N:8]=1" ]
C1CCOC1.CO.ClCCl.O=C(C1=CC=C(C2=CC=NC=C2)C=C1)N1CCN(S(=O)(=O)C2=CC3=CC=C(Cl)C=C3N2S(=O)(=O)C2=CC=CC=C2)CC1.O=C([O-])O.[Cl-].[K+].[NH4+].[Na+].[OH-]
O=C(C1=CC=C(C2=CC=NC=C2)C=C1)N1CCN(S(=O)(=O)C2=CC3=CC=C(Cl)C=C3N2)CC1
forward_synthesis
test
[ "C1(S([N:10]2[C:18]3[C:13](=[CH:14][CH:15]=[C:16]([Cl:19])[CH:17]=3)[CH:12]=[C:11]2[S:20]([N:23]2[CH2:28][CH2:27][N:26]([C:29](=[O:42])[C:30]3[CH:35]=[CH:34][C:33]([C:36]4[CH:41]=[CH:40][N:39]=[CH:38][CH:37]=4)=[CH:32][CH:31]=3)[CH2:25][CH2:24]2)(=[O:22])=[O:21])(=O)=O)C=CC=CC=1.[OH-].[K+].[Cl-].[NH4+].C(=O)(O)[O-].[Na+]>O1CCCC1.ClCCl.CO>[Cl:19][C:16]1[CH:17]=[C:18]2[C:13]([CH:12]=[C:11]([S:20]([N:23]3[CH2:28][CH2:27][N:26]([C:29](=[O:42])[C:30]4[CH:31]=[CH:32][C:33]([C:36]5[CH:41]=[CH:40][N:39]=[CH:38][CH:37]=5)=[CH:34][CH:35]=4)[CH2:25][CH2:24]3)(=[O:22])=[O:21])[NH:10]2)=[CH:14][CH:15]=1" ]
BrBr.CC(=O)O.CC(=O)[O-].COC1=CC=C(N)C=N1.[Na+].[OH-]
COC1=CC=C(N)C(Br)=N1
forward_synthesis
test
[ "[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([NH2:9])=[CH:5][N:4]=1.C([O-])(=O)C.[Na+].[Br:15]Br.[OH-].[Na+]>C(O)(=O)C>[NH2:9][C:6]1[CH:7]=[CH:8][C:3]([O:2][CH3:1])=[N:4][C:5]=1[Br:15]" ]
CN1CCC2=C(N)C=CC=C2C1.COC1=CC=C(C(=O)Cl)C(OC)=C1
COC1=CC=C(C(=O)NC2=CC=CC3=C2CCN(C)C3)C(OC)=C1.Cl
forward_synthesis
test
[ "[NH2:1][C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[CH2:4][CH2:5][N:6]([CH3:12])[CH2:7]2.[CH3:13][O:14][C:15]1[CH:23]=[C:22]([O:24][CH3:25])[CH:21]=[CH:20][C:16]=1[C:17]([Cl:19])=[O:18]>>[ClH:19].[CH3:12][N:6]1[CH2:5][CH2:4][C:3]2[C:8](=[CH:9][CH:10]=[CH:11][C:2]=2[NH:1][C:17](=[O:18])[C:16]2[CH:20]=[CH:21][C:22]([O:24][CH3:25])=[CH:23][C:15]=2[O:14][CH3:13])[CH2:7]1" ]
CCC1=CC=CC(N)=C1.CCOCC.N#CBr
CCC1=CC=CC(NC#N)=C1
forward_synthesis
test
[ "[N:1]#[C:2]Br.[CH2:4]([C:6]1[CH:7]=[C:8]([CH:10]=[CH:11][CH:12]=1)[NH2:9])[CH3:5]>CCOCC>[CH2:4]([C:6]1[CH:7]=[C:8]([NH:9][C:2]#[N:1])[CH:10]=[CH:11][CH:12]=1)[CH3:5]", "[N:1]#[C:2]Br.[CH2:4]([C:6]1[CH:7]=[C:8]([CH:10]=[CH:11][CH:12]=1)[NH2:9])[CH3:5]>C(OCC)C>[CH2:4]([C:6]1[CH:7]=[C:8]([NH:9][C:2]#[N:1])[CH:10]=[CH:11][CH:12]=1)[CH3:5]" ]
CC(C)=O.CCCCCCCCCCCCNC(=N)NC(=N)NCC1=CC=C(S(N)(=O)=O)C=C1.CO.Cl
CCCCCCCCCCCCNC1=NC(C)(C)N=C(NCC2=CC=C(S(N)(=O)=O)C=C2)N1
forward_synthesis
test
[ "CO.Cl.Cl.Cl.[S:6]([C:10]1[CH:35]=[CH:34][C:13]([CH2:14][NH:15][C:16]([NH:18][C:19]([NH:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH3:33])=[NH:20])=[NH:17])=[CH:12][CH:11]=1)(=[O:9])(=[O:8])[NH2:7].[CH3:36][C:37]([CH3:39])=O>>[CH3:36][C:37]1([CH3:39])[N:17]=[C:16]([NH:15][CH2:14][C:13]2[CH:12]=[CH:11][C:10]([S:6](=[O:8])(=[O:9])[NH2:7])=[CH:35][CH:34]=2)[NH:18][C:19]([NH:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH3:33])=[N:20]1" ]
BrB(Br)Br.COC1=CC=CC2=C1C(CC(N)=O)=CN2CC1=CC=CC=C1
NC(=O)CC1=CN(CC2=CC=CC=C2)C2=CC=CC(O)=C12
forward_synthesis
test
[ "C[O:2][C:3]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:4]=1[C:5]([CH2:19][C:20]([NH2:22])=[O:21])=[CH:6][N:7]2[CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.B(Br)(Br)Br>>[OH:2][C:3]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:4]=1[C:5]([CH2:19][C:20]([NH2:22])=[O:21])=[CH:6][N:7]2[CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1" ]
CCO.CCOC(=O)C1=NC2=CC=CC=C2S1.NN
NNC(=O)C1=NC2=CC=CC=C2S1
forward_synthesis
test
[ "[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[C:10]([O:12]CC)=O.[NH2:15][NH2:16]>C(O)C>[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[C:10]([NH:15][NH2:16])=[O:12]" ]
C1CCCCC1.CCO.CCOC(=O)CC1NCCC2=C1NC1=CC=C(Cl)C=C21.CN=C=O.Cl
CN1C(=O)CC2C3=C(CCN2C1=O)C1=CC(Cl)=CC=C1N3
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6]1[CH:11]([CH2:15][C:16]([O:18]CC)=O)[NH:12][CH2:13][CH2:14][C:5]2=1.C1CCCCC1.[CH3:27][N:28]=[C:29]=[O:30].Cl>C(O)C>[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6]1[CH:11]3[CH2:15][C:16](=[O:18])[N:28]([CH3:27])[C:29](=[O:30])[N:12]3[CH2:13][CH2:14][C:5]2=1" ]
C1CCOC1.CN1C(Cl)=NC=C(Br)C1=O.Cl[Pd](Cl)([PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[PH](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.[Br-].[Zn+]CC1CCCCC1
CN1C(CC2CCCCC2)=NC=C(Br)C1=O
forward_synthesis
test
[ "[Br:1][C:2]1[C:3](=[O:10])[N:4]([CH3:9])[C:5](Cl)=[N:6][CH:7]=1.[Br-].[CH:12]1([CH2:18][Zn+])[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1>C1COCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[Br:1][C:2]1[C:3](=[O:10])[N:4]([CH3:9])[C:5]([CH2:18][CH:12]2[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]2)=[N:6][CH:7]=1" ]
CCO.CCOC(=O)C(=CC=C(SC)C(=O)C1=CC=C(N(C)C)C=C1)N(C)C.Cl
CCOC(=O)C(O)=CC=C(SC)C(=O)C1=CC=C(N(C)C)C=C1
forward_synthesis
test
[ "CN(C)[C:3](=[CH:9][CH:10]=[C:11]([S:23][CH3:24])[C:12]([C:14]1[CH:19]=[CH:18][C:17]([N:20]([CH3:22])[CH3:21])=[CH:16][CH:15]=1)=[O:13])[C:4]([O:6][CH2:7][CH3:8])=[O:5].Cl.C([OH:29])C>>[CH3:21][N:20]([CH3:22])[C:17]1[CH:18]=[CH:19][C:14]([C:12](=[O:13])[C:11]([S:23][CH3:24])=[CH:10][CH:9]=[C:3]([OH:29])[C:4]([O:6][CH2:7][CH3:8])=[O:5])=[CH:15][CH:16]=1" ]
COC(=O)C1=CC=C(B2OC(C)(C)C(C)(C)O2)C(C(F)(F)F)=C1.OC1=CC=C2N=C(Cl)C=CC2=C1
O=C(O)C1=CC=C(C2=CC=C3C=C(O)C=CC3=N2)C(C(F)(F)F)=C1
forward_synthesis
test
[ "Cl[C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([OH:12])[CH:8]=2)[N:3]=1.CC1(C)C(C)(C)OB([C:21]2[CH:30]=[CH:29][C:24]([C:25]([O:27]C)=[O:26])=[CH:23][C:22]=2[C:31]([F:34])([F:33])[F:32])O1>>[OH:12][C:7]1[CH:8]=[C:9]2[C:4](=[CH:5][CH:6]=1)[N:3]=[C:2]([C:21]1[CH:30]=[CH:29][C:24]([C:25]([OH:27])=[O:26])=[CH:23][C:22]=1[C:31]([F:32])([F:34])[F:33])[CH:11]=[CH:10]2" ]
CCC(C)=O.NC(=O)CI.NC1=NC2=CC=C(OC(F)(F)F)C=C2S1
N=C1SC2=CC(OC(F)(F)F)=CC=C2N1CC(N)=O
forward_synthesis
test
[ "[NH2:1][C:2]1[S:3][C:4]2[CH:10]=[C:9]([O:11][C:12]([F:15])([F:14])[F:13])[CH:8]=[CH:7][C:5]=2[N:6]=1.I[CH2:17][C:18]([NH2:20])=[O:19]>C(C(C)=O)C>[NH:1]=[C:2]1[N:6]([CH2:17][C:18]([NH2:20])=[O:19])[C:5]2[CH:7]=[CH:8][C:9]([O:11][C:12]([F:15])([F:13])[F:14])=[CH:10][C:4]=2[S:3]1" ]
C1CCOC1.CN(C)S(=O)(=O)N1C=C(CC(C)(C)C)N=C1C(=O)CC1=CC=C(N2CCCC3=C2N(COCC[Si](C)(C)C)N=C3)C=C1.C[Mg]Br
CN(C)S(=O)(=O)N1C=C(CC(C)(C)C)N=C1C(C)(O)CC1=CC=C(N2CCCC3=C2N(COCC[Si](C)(C)C)N=C3)C=C1
forward_synthesis
test
[ "[CH3:1][Mg]Br.[CH3:4][C:5]([CH3:45])([CH3:44])[CH2:6][C:7]1[N:8]=[C:9]([C:18](=[O:43])[CH2:19][C:20]2[CH:25]=[CH:24][C:23]([N:26]3[CH2:31][CH2:30][CH2:29][C:28]4[CH:32]=[N:33][N:34]([CH2:35][O:36][CH2:37][CH2:38][Si:39]([CH3:42])([CH3:41])[CH3:40])[C:27]3=4)=[CH:22][CH:21]=2)[N:10]([S:12]([N:15]([CH3:17])[CH3:16])(=[O:14])=[O:13])[CH:11]=1>O1CCCC1>[CH3:4][C:5]([CH3:45])([CH3:44])[CH2:6][C:7]1[N:8]=[C:9]([C:18]([OH:43])([CH3:1])[CH2:19][C:20]2[CH:21]=[CH:22][C:23]([N:26]3[CH2:31][CH2:30][CH2:29][C:28]4[CH:32]=[N:33][N:34]([CH2:35][O:36][CH2:37][CH2:38][Si:39]([CH3:41])([CH3:42])[CH3:40])[C:27]3=4)=[CH:24][CH:25]=2)[N:10]([S:12]([N:15]([CH3:16])[CH3:17])(=[O:13])=[O:14])[CH:11]=1" ]
C1=CC=NC=C1.CC(=O)Cl.CC(C)C1=C2C(=O)NC=NN2C=C1C#N.CCO.CCOC(C)=O.Cl.NO.O.O=C([O-])[O-].[K+]
CC1=NC(C2=CN3N=CN=C(O)C3=C2C(C)C)=NO1
forward_synthesis
test
[ "[C:1]([C:3]1[C:4]([CH:13]([CH3:15])[CH3:14])=[C:5]2[N:10]([CH:11]=1)[N:9]=[CH:8][NH:7][C:6]2=[O:12])#[N:2].C(=O)([O-])[O-].[K+].[K+].Cl.[NH2:23]O.[C:25](Cl)(=[O:27])[CH3:26]>C(O)C.N1C=CC=CC=1.C(OCC)(=O)C.O>[CH3:14][CH:13]([C:4]1[C:3]([C:1]2[N:23]=[C:25]([CH3:26])[O:27][N:2]=2)=[CH:11][N:10]2[C:5]=1[C:6]([OH:12])=[N:7][CH:8]=[N:9]2)[CH3:15]" ]
C1CCOC1.COC1=CC=C(C(=O)C(C)C(C)C(=O)C2=CC=C(OC)C(OC)=C2)C=C1OC.O=S(=O)([O-])[O-].[Al+3].[H-].[Li+].[Na+]
COC1=CC=C(C(O)C(C)C(C)C(O)C2=CC=C(OC)C(OC)=C2)C=C1OC
forward_synthesis
test
[ "[H-].[Al+3].[Li+].[H-].[H-].[H-].[CH3:7][O:8][C:9]1[CH:10]=[C:11]([C:17](=[O:34])[CH:18]([CH3:33])[CH:19]([CH3:32])[C:20]([C:22]2[CH:27]=[CH:26][C:25]([O:28][CH3:29])=[C:24]([O:30][CH3:31])[CH:23]=2)=[O:21])[CH:12]=[CH:13][C:14]=1[O:15][CH3:16].S([O-])([O-])(=O)=O.[Na+].[Na+]>O1CCCC1>[CH3:31][O:30][C:24]1[CH:23]=[C:22]([CH:20]([OH:21])[CH:19]([CH3:32])[CH:18]([CH3:33])[CH:17]([C:11]2[CH:12]=[CH:13][C:14]([O:15][CH3:16])=[C:9]([O:8][CH3:7])[CH:10]=2)[OH:34])[CH:27]=[CH:26][C:25]=1[O:28][CH3:29]" ]
C1=CC=[NH+]C=C1.C1CCOC1.CCOCC.NC1=CC=C(N2C=CC=N2)C(F)=C1.[Br-]
NC1=CC(F)=C(N2C=CC=N2)C=C1Br
forward_synthesis
test
[ "[F:1][C:2]1[CH:3]=[C:4]([NH2:13])[CH:5]=[CH:6][C:7]=1[N:8]1[CH:12]=[CH:11][CH:10]=[N:9]1.[Br-:14].[Br-].[Br-].[NH+]1C=CC=CC=1.[NH+]1C=CC=CC=1.[NH+]1C=CC=CC=1>O1CCCC1.CCOCC>[Br:14][C:5]1[CH:6]=[C:7]([N:8]2[CH:12]=[CH:11][CH:10]=[N:9]2)[C:2]([F:1])=[CH:3][C:4]=1[NH2:13]", "[F:1][C:2]1[C:3]([N:9]2[CH:13]=[CH:12][CH:11]=[N:10]2)=[CH:4][CH:5]=[C:6]([NH2:8])[CH:7]=1.[Br-:14].[Br-].[Br-].[NH+]1C=CC=CC=1.[NH+]1C=CC=CC=1.[NH+]1C=CC=CC=1>O1CCCC1.C(OCC)C>[Br:14][C:5]1[CH:4]=[C:3]([N:9]2[CH:13]=[CH:12][CH:11]=[N:10]2)[C:2]([F:1])=[CH:7][C:6]=1[NH2:8]" ]
CC1=CC(C)=C(C2=C3N=C(C)C4=C(NCC4)N3N=C2C)C(C)=C1.CCCCS(=O)(=O)Cl.CCN(CC)CC.ClCCl.O
CCCCS(=O)(=O)N1CCC2=C1N1N=C(C)C(C3=C(C)C=C(C)C=C3C)=C1N=C2C
forward_synthesis
test
[ "C(N(CC)CC)C.[C:8]1([CH3:30])[CH:13]=[C:12]([CH3:14])[CH:11]=[C:10]([CH3:15])[C:9]=1[C:16]1[C:17]([CH3:29])=[N:18][N:19]2[C:24]3[NH:25][CH2:26][CH2:27][C:23]=3[C:22]([CH3:28])=[N:21][C:20]=12.[CH2:31]([S:35](Cl)(=[O:37])=[O:36])[CH2:32][CH2:33][CH3:34].O>ClCCl>[CH2:31]([S:35]([N:25]1[C:24]2[N:19]3[N:18]=[C:17]([CH3:29])[C:16]([C:9]4[C:8]([CH3:30])=[CH:13][C:12]([CH3:14])=[CH:11][C:10]=4[CH3:15])=[C:20]3[N:21]=[C:22]([CH3:28])[C:23]=2[CH2:27][CH2:26]1)(=[O:37])=[O:36])[CH2:32][CH2:33][CH3:34]" ]
CCOC(C)=O.COC1=CC=C(C2=NSC(N)=C2)C=C1F.C[Al](C)C.C[C@@H]1C[C@H]1C(=O)OCC1=CC=CC=C1.Cl.ClCCl.O
COC1=CC=C(C2=NSC(NC(=O)[C@@H]3C[C@H]3C)=C2)C=C1F
forward_synthesis
test
[ "[CH3:1][C@@H:2]1[CH2:4][C@H:3]1[C:5](OCC1C=CC=CC=1)=[O:6].[F:15][C:16]1[CH:17]=[C:18]([C:24]2[CH:28]=[C:27]([NH2:29])[S:26][N:25]=2)[CH:19]=[CH:20][C:21]=1[O:22][CH3:23].C[Al](C)C>ClCCl.CCOC(C)=O.Cl.O>[F:15][C:16]1[CH:17]=[C:18]([C:24]2[CH:28]=[C:27]([NH:29][C:5]([C@@H:3]3[CH2:4][C@H:2]3[CH3:1])=[O:6])[S:26][N:25]=2)[CH:19]=[CH:20][C:21]=1[O:22][CH3:23]" ]
CC1(C)OC[C@@H](CCCOC2=C(C(C)(C)C)C=C(SC(C)(C)SC3=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C3)C=C2C(C)(C)C)O1.CO.Cl.[K+].[OH-]
CC(C)(SC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)SC1=CC(C(C)(C)C)=C(OCCC[C@H](O)CO)C(C(C)(C)C)=C1
forward_synthesis
test
[ "[C:1]([C:5]1[CH:10]=[C:9]([S:11][C:12]([S:15][C:16]2[CH:21]=[C:20]([C:22]([CH3:25])([CH3:24])[CH3:23])[C:19]([O:26][CH2:27][CH2:28][CH2:29][C@@H:30]3[CH2:34][O:33]C(C)(C)[O:31]3)=[C:18]([C:37]([CH3:40])([CH3:39])[CH3:38])[CH:17]=2)([CH3:14])[CH3:13])[CH:8]=[C:7]([C:41]([CH3:44])([CH3:43])[CH3:42])[C:6]=1[OH:45])([CH3:4])([CH3:3])[CH3:2].Cl.[OH-].[K+]>CO>[C:22]([C:20]1[CH:21]=[C:16]([S:15][C:12]([S:11][C:9]2[CH:10]=[C:5]([C:1]([CH3:4])([CH3:3])[CH3:2])[C:6]([OH:45])=[C:7]([C:41]([CH3:44])([CH3:43])[CH3:42])[CH:8]=2)([CH3:14])[CH3:13])[CH:17]=[C:18]([C:37]([CH3:40])([CH3:39])[CH3:38])[C:19]=1[O:26][CH2:27][CH2:28][CH2:29][C@H:30]([OH:31])[CH2:34][OH:33])([CH3:25])([CH3:24])[CH3:23]" ]
C(=NC1CCCCC1)=NC1CCCCC1.CC#N.CC(=O)OC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=O)O.CCN(CC)CC.CCOC(=O)C[C@H](N)C1=CC=C(C)C=C1
CCOC(=O)C[C@H](NC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)NC(=O)[C@H](CC(C)C)NC(=O)OCC1=CC=CC=C1)C1=CC=C(C)C=C1
forward_synthesis
test
[ "[C:1]([O:4][C@@H:5]([C@H:9]([O:40][C:41](=[O:43])[CH3:42])[C@H:10]([O:36][C:37](=[O:39])[CH3:38])[C@@H:11]([NH:17][C:18](=[O:35])[C@H:19]([CH2:31][CH:32]([CH3:34])[CH3:33])[NH:20][C:21]([O:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)=[O:22])[CH2:12][O:13][C:14](=[O:16])[CH3:15])[C:6](O)=[O:7])(=[O:3])[CH3:2].C1(N=C=NC2CCCCC2)CCCCC1.[NH2:59][C@H:60]([C:67]1[CH:72]=[CH:71][C:70]([CH3:73])=[CH:69][CH:68]=1)[CH2:61][C:62]([O:64][CH2:65][CH3:66])=[O:63].C(N(CC)CC)C>C(#N)C>[C:1]([O:4][C@@H:5]([C@H:9]([O:40][C:41](=[O:43])[CH3:42])[C@H:10]([O:36][C:37](=[O:39])[CH3:38])[C@@H:11]([NH:17][C:18](=[O:35])[C@H:19]([CH2:31][CH:32]([CH3:34])[CH3:33])[NH:20][C:21]([O:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)=[O:22])[CH2:12][O:13][C:14](=[O:16])[CH3:15])[C:6]([NH:59][C@H:60]([C:67]1[CH:68]=[CH:69][C:70]([CH3:73])=[CH:71][CH:72]=1)[CH2:61][C:62]([O:64][CH2:65][CH3:66])=[O:63])=[O:7])(=[O:3])[CH3:2]" ]
CCOCC.Cl.O=C(C1=CC=CC=C1)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CCN1C(=O)C1=CC=CC=C1.[Al+3].[H-].[Li+]
FC1=CC=C(C(CCCN2CCN(CC3=CC=CC=C3)N(CC3=CC=CC=C3)CC2)C2=CC=C(F)C=C2)C=C1
forward_synthesis
test
[ "[H-].[Al+3].[Li+].[H-].[H-].[H-].Cl.[C:8]([N:16]1[CH2:22][CH2:21][N:20]([CH2:23][CH2:24][CH2:25][CH:26]([C:34]2[CH:39]=[CH:38][C:37]([F:40])=[CH:36][CH:35]=2)[C:27]2[CH:32]=[CH:31][C:30]([F:33])=[CH:29][CH:28]=2)[CH2:19][CH2:18][N:17]1[C:41](=O)[C:42]1[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=1)(=O)[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1>CCOCC>[F:33][C:30]1[CH:31]=[CH:32][C:27]([CH:26]([C:34]2[CH:35]=[CH:36][C:37]([F:40])=[CH:38][CH:39]=2)[CH2:25][CH2:24][CH2:23][N:20]2[CH2:21][CH2:22][N:16]([CH2:8][C:9]3[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=3)[N:17]([CH2:41][C:42]3[CH:43]=[CH:44][CH:45]=[CH:46][CH:47]=3)[CH2:18][CH2:19]2)=[CH:28][CH:29]=1" ]
CC(C)C[Al+]CC(C)C.CCCCCC.COCCOCOC1=CC(Cl)=C(C=CC(=O)[O-])C=C1OCOCCOC.[H-]
C=CC1=CC(OCOCCOC)=C(OCOCCOC)C=C1Cl
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:12]=[C:11]([O:13][CH2:14][O:15][CH2:16][CH2:17][O:18][CH3:19])[C:10]([O:20][CH2:21][O:22][CH2:23][CH2:24][O:25][CH3:26])=[CH:9][C:3]=1[CH:4]=[CH:5]C([O-])=O.[H-].C([Al+]CC(C)C)C(C)C>CCCCCC>[Cl:1][C:2]1[CH:12]=[C:11]([O:13][CH2:14][O:15][CH2:16][CH2:17][O:18][CH3:19])[C:10]([O:20][CH2:21][O:22][CH2:23][CH2:24][O:25][CH3:26])=[CH:9][C:3]=1[CH:4]=[CH2:5]" ]
CI.CN(C)C=O.NC1=CC([N+](=O)[O-])=CC=C1F.O.O=C([O-])[O-].[K+]
CN(C)C1=CC([N+](=O)[O-])=CC=C1F
forward_synthesis
test
[ "C(=O)([O-])[O-].[K+].[K+].CI.[F:9][C:10]1C=[CH:15][C:14]([N+:17]([O-:19])=[O:18])=[CH:13][C:11]=1N.O.[CH3:21][N:22]([CH3:25])[CH:23]=O>>[F:9][C:10]1[CH:11]=[CH:13][C:14]([N+:17]([O-:19])=[O:18])=[CH:15][C:23]=1[N:22]([CH3:25])[CH3:21]" ]
CCO.NC1=NC(Cl)=CC(Cl)=N1.NCC1=CC=CC=C1.O=C([O-])[O-].[K+]
NC1=NC(Cl)=CC(NCC2=CC=CC=C2)=N1
forward_synthesis
test
[ "[NH2:1][C:2]1[N:7]=[C:6](Cl)[CH:5]=[C:4]([Cl:9])[N:3]=1.[CH2:10]([NH2:17])[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1.C(=O)([O-])[O-].[K+].[K+]>C(O)C>[NH2:1][C:2]1[N:3]=[C:4]([Cl:9])[CH:5]=[C:6]([NH:17][CH2:10][C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[N:7]=1" ]
CC(C)(C)OC(=O)NC(COS(C)(=O)=O)C1=CC=C(Cl)C=C1.CN(C)C=O.[C-]#N.[Na+]
CC(C)(C)OC(=O)NC(CC#N)C1=CC=C(Cl)C=C1
forward_synthesis
test
[ "[C-:1]#[N:2].[Na+].CS(O[CH2:9][CH:10]([NH:18][C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[C:11]1[CH:16]=[CH:15][C:14]([Cl:17])=[CH:13][CH:12]=1)(=O)=O>CN(C=O)C>[Cl:17][C:14]1[CH:15]=[CH:16][C:11]([CH:10]([NH:18][C:19](=[O:20])[O:21][C:22]([CH3:25])([CH3:24])[CH3:23])[CH2:9][C:1]#[N:2])=[CH:12][CH:13]=1" ]
CC(=O)O.CS(C)=O.O.O=[N+]([O-])/C=C/C1=CC=C(OC2=CC=CN=C2)C=C1.[BH4-].[Na+]
O=[N+]([O-])CCC1=CC=C(OC2=CC=CN=C2)C=C1
forward_synthesis
test
[ "CS(C)=O.[N+:5](/[CH:8]=[CH:9]/[C:10]1[CH:22]=[CH:21][C:13]([O:14][C:15]2[CH:16]=[N:17][CH:18]=[CH:19][CH:20]=2)=[CH:12][CH:11]=1)([O-:7])=[O:6].C(O)(=O)C.[BH4-].[Na+]>O>[N+:5]([CH2:8][CH2:9][C:10]1[CH:22]=[CH:21][C:13]([O:14][C:15]2[CH:16]=[N:17][CH:18]=[CH:19][CH:20]=2)=[CH:12][CH:11]=1)([O-:7])=[O:6]" ]
CC(C)(C)C1=CC=CC=C1N1CCNCC1.CCN(C(C)C)C(C)C.Cl.ClCCl.O=C(Cl)C1=CC=CC=N1
CC(C)(C)C1=CC=CC=C1N1CCN(C(=O)C2=CC=CC=N2)CC1
forward_synthesis
test
[ "Cl.Cl.[C:3]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[N:13]1[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]1)([CH3:6])([CH3:5])[CH3:4].C(N(C(C)C)CC)(C)C.Cl.[N:29]1[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=1[C:35](Cl)=[O:36]>C(Cl)Cl>[C:3]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[N:13]1[CH2:18][CH2:17][N:16]([C:35]([C:30]2[CH:31]=[CH:32][CH:33]=[CH:34][N:29]=2)=[O:36])[CH2:15][CH2:14]1)([CH3:6])([CH3:4])[CH3:5]" ]
CC(=O)NC1=CC2=C(C=C1C#N)C(NC1=CC=C(C(=O)OC(C)(C)C)C(F)=C1)CC2.CCO.O.OO.[Na+].[OH-]
CC1=NC2=CC3=C(C=C2C(=O)N1)C(NC1=CC=C(C(=O)OC(C)(C)C)C(F)=C1)CC3
forward_synthesis
test
[ "[C:1]([NH:4][C:5]1[CH:6]=[C:7]2[C:11](=[CH:12][C:13]=1[C:14]#[N:15])[CH:10]([NH:16][C:17]1[CH:29]=[CH:28][C:20]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])=[C:19]([F:30])[CH:18]=1)[CH2:9][CH2:8]2)(=O)[CH3:2].C([OH:33])C.OO.[OH-].[Na+]>O>[CH3:2][C:1]1[NH:15][C:14](=[O:33])[C:13]2[C:5](=[CH:6][C:7]3[CH2:8][CH2:9][CH:10]([NH:16][C:17]4[CH:29]=[CH:28][C:20]([C:21]([O:23][C:24]([CH3:25])([CH3:26])[CH3:27])=[O:22])=[C:19]([F:30])[CH:18]=4)[C:11]=3[CH:12]=2)[N:4]=1" ]
CCN=C=NCCCN(C)C.CN(C)C=O.COCOC1=C(C(=O)O)SC2=CC(OCC3=CC=C(Cl)C=C3Cl)=CC=C12.O
COCOC1=C(C(N)=O)SC2=CC(OCC3=CC=C(Cl)C=C3Cl)=CC=C12
forward_synthesis
test
[ "CC[N:3]=C=NCCCN(C)C.[Cl:12][C:13]1[CH:36]=[C:35]([Cl:37])[CH:34]=[CH:33][C:14]=1[CH2:15][O:16][C:17]1[CH:32]=[CH:31][C:20]2[C:21]([O:27][CH2:28][O:29][CH3:30])=[C:22]([C:24](O)=[O:25])[S:23][C:19]=2[CH:18]=1.CN(C=O)C>O>[Cl:12][C:13]1[CH:36]=[C:35]([Cl:37])[CH:34]=[CH:33][C:14]=1[CH2:15][O:16][C:17]1[CH:32]=[CH:31][C:20]2[C:21]([O:27][CH2:28][O:29][CH3:30])=[C:22]([C:24]([NH2:3])=[O:25])[S:23][C:19]=2[CH:18]=1" ]
C1CCOC1.CCCCOC1=NC(N)=C2NC(=O)N(CCCCN(CCCN3CCCC3=O)CC3=CC=CC(CC(=O)OC)=C3)C2=N1.O.[Li+].[OH-]
CCCCOC1=NC(N)=C2NC(=O)N(CCCCN(CCCN3CCCC3=O)CC3=CC=CC(CC(=O)O)=C3)C2=N1
forward_synthesis
test
[ "[NH2:1][C:2]1[N:10]=[C:9]([O:11][CH2:12][CH2:13][CH2:14][CH3:15])[N:8]=[C:7]2[C:3]=1[NH:4][C:5](=[O:42])[N:6]2[CH2:16][CH2:17][CH2:18][CH2:19][N:20]([CH2:30][C:31]1[CH:32]=[C:33]([CH2:37][C:38]([O:40]C)=[O:39])[CH:34]=[CH:35][CH:36]=1)[CH2:21][CH2:22][CH2:23][N:24]1[CH2:28][CH2:27][CH2:26][C:25]1=[O:29].[OH-].[Li+].O1CCCC1>O>[NH2:1][C:2]1[N:10]=[C:9]([O:11][CH2:12][CH2:13][CH2:14][CH3:15])[N:8]=[C:7]2[C:3]=1[NH:4][C:5](=[O:42])[N:6]2[CH2:16][CH2:17][CH2:18][CH2:19][N:20]([CH2:30][C:31]1[CH:32]=[C:33]([CH2:37][C:38]([OH:40])=[O:39])[CH:34]=[CH:35][CH:36]=1)[CH2:21][CH2:22][CH2:23][N:24]1[CH2:28][CH2:27][CH2:26][C:25]1=[O:29]" ]
CC(C)=O.CC(C)O.O.O=S(=O)(O)O.OCCCOC1=CC(F)=CC(F)=C1.[Cr+6].[O-2]
O=C(O)CCOC1=CC(F)=CC(F)=C1
forward_synthesis
test
[ "S(=O)(=O)(O)O.[F:6][C:7]1[CH:8]=[C:9]([CH:15]=[C:16]([F:18])[CH:17]=1)[O:10][CH2:11][CH2:12][CH2:13][OH:14].CC([OH:22])C>CC(C)=O.O.[O-2].[Cr+6].[O-2].[O-2]>[F:6][C:7]1[CH:8]=[C:9]([CH:15]=[C:16]([F:18])[CH:17]=1)[O:10][CH2:11][CH2:12][C:13]([OH:22])=[O:14]" ]
CN1C(CCl)=NC2=CC=CC=C21.COC(O)C(O)OC.COC1=CC=C(CCC2(C3CCCC3)CC(=O)CC(=O)O2)C=C1Cl.O.O=C([O-])[O-].[Na+]
COC1=CC=C(CCC2(C3CCCC3)CC(=O)C(CC3=NC4=CC=CC=C4N3C)C(=O)O2)C=C1Cl
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:3]=[C:4]([CH2:10][CH2:11][C:12]2([CH:20]3[CH2:24][CH2:23][CH2:22][CH2:21]3)[O:17][C:16](=[O:18])[CH2:15][C:14](=[O:19])[CH2:13]2)[CH:5]=[CH:6][C:7]=1[O:8][CH3:9].C(=O)([O-])[O-].[Na+].[Na+].Cl[CH2:32][C:33]1[N:37]([CH3:38])[C:36]2[CH:39]=[CH:40][CH:41]=[CH:42][C:35]=2[N:34]=1>COC(O)C(O)OC.O>[Cl:1][C:2]1[CH:3]=[C:4]([CH2:10][CH2:11][C:12]2([CH:20]3[CH2:24][CH2:23][CH2:22][CH2:21]3)[O:17][C:16](=[O:18])[CH:15]([CH2:32][C:33]3[N:37]([CH3:38])[C:36]4[CH:39]=[CH:40][CH:41]=[CH:42][C:35]=4[N:34]=3)[C:14](=[O:19])[CH2:13]2)[CH:5]=[CH:6][C:7]=1[O:8][CH3:9]" ]
C1=CC=CC=C1.CC1=CC=C(S(=O)(=O)O)C=C1.CCC(=O)CC.CCOC(=O)C1=CN(C(CO)CO)C2=CC(NC3CCCCC3)=C(F)C=C2C1=O.O
CCOC(=O)C1=CN(C2COC(CC)(CC)OC2)C2=CC(NC3CCCCC3)=C(F)C=C2C1=O
forward_synthesis
test
[ "[CH3:1][CH2:2][C:3](=[O:6])[CH2:4][CH3:5].O.C1(C)C=CC(S(O)(=O)=O)=CC=1.[CH:19]1([NH:25][C:26]2[CH:35]=[C:34]3[C:29]([C:30](=[O:46])[C:31]([C:41]([O:43][CH2:44][CH3:45])=[O:42])=[CH:32][N:33]3[CH:36]([CH2:39]O)[CH2:37][OH:38])=[CH:28][C:27]=2[F:47])[CH2:24][CH2:23][CH2:22][CH2:21][CH2:20]1>C1C=CC=CC=1>[CH:19]1([NH:25][C:26]2[CH:35]=[C:34]3[C:29]([C:30](=[O:46])[C:31]([C:41]([O:43][CH2:44][CH3:45])=[O:42])=[CH:32][N:33]3[CH:36]3[CH2:37][O:38][C:3]([CH2:4][CH3:5])([CH2:2][CH3:1])[O:6][CH2:39]3)=[CH:28][C:27]=2[F:47])[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24]1" ]
CCO.CCOC(=O)C1=C([N+](=O)[O-])C=CC(C=CN(C)C)=C1[N+](=O)[O-].[Ni]
CCOC(=O)C1=C(N)C=CC2=C1NC=C2
forward_synthesis
test
[ "[CH2:1]([O:3][C:4](=[O:22])[C:5]1[C:10]([N+:11]([O-])=O)=[CH:9][CH:8]=[C:7]([CH:14]=[CH:15]N(C)C)[C:6]=1[N+:19]([O-])=O)[CH3:2]>CCO.[Ni]>[CH2:1]([O:3][C:4]([C:5]1[C:10]([NH2:11])=[CH:9][CH:8]=[C:7]2[C:6]=1[NH:19][CH:15]=[CH:14]2)=[O:22])[CH3:2]" ]
CCO.CCOC(=O)C1=C([N+](=O)[O-])C=CC(/C=C/N(C)C)=C1[N+](=O)[O-].[Ni]
CCOC(=O)C1=C(N)C=CC2=C1NC=C2
forward_synthesis
test
[ "CN(C)/[CH:3]=[CH:4]/[C:5]1[C:6]([N+:19]([O-])=O)=[C:7]([C:13]([N+:16]([O-])=O)=[CH:14][CH:15]=1)[C:8]([O:10][CH2:11][CH3:12])=[O:9]>[Ni].CCO>[NH2:16][C:13]1[C:7]([C:8]([O:10][CH2:11][CH3:12])=[O:9])=[C:6]2[C:5]([CH:4]=[CH:3][NH:19]2)=[CH:15][CH:14]=1" ]
C1=NNC=N1.CC#N.CC(C)(COC1=CC=C(Cl)C=C1)C(=O)C(Br)OC1=CC=C(Cl)C=C1.CC(C)=O.O.O=S(=O)(O)C1=CC=CC2=C(S(=O)(=O)O)C=CC=C12
CC(C)(COC1=CC=C(Cl)C=C1)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=NC=N1
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:24]=[CH:23][C:5]([O:6][CH:7](Br)[C:8](=[O:21])[C:9]([CH3:20])([CH3:19])[CH2:10][O:11][C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][CH:13]=2)=[CH:4][CH:3]=1.[NH:25]1[CH:29]=[N:28][CH:27]=[N:26]1.O.O.O.O.C1(S(O)(=O)=O)C2C=CC=C(S(O)(=O)=O)C=2C=CC=1>C(#N)C.CC(C)=O>[Cl:1][C:2]1[CH:24]=[CH:23][C:5]([O:6][CH:7]([N:25]2[CH:29]=[N:28][CH:27]=[N:26]2)[C:8](=[O:21])[C:9]([CH3:20])([CH3:19])[CH2:10][O:11][C:12]2[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][CH:13]=2)=[CH:4][CH:3]=1" ]
NCCN.O=[N+]([O-])C1=CC=C(Cl)C(S(=O)(=O)CCO)=C1
NCCNC1=CC=C([N+](=O)[O-])C=C1S(=O)(=O)CCO
forward_synthesis
test
[ "[OH:1][CH2:2][CH2:3][S:4]([C:7]1[CH:12]=[C:11]([N+:13]([O-:15])=[O:14])[CH:10]=[CH:9][C:8]=1Cl)(=[O:6])=[O:5].[NH2:17][CH2:18][CH2:19][NH2:20]>>[OH:1][CH2:2][CH2:3][S:4]([C:7]1[CH:12]=[C:11]([N+:13]([O-:15])=[O:14])[CH:10]=[CH:9][C:8]=1[NH:17][CH2:18][CH2:19][NH2:20])(=[O:6])=[O:5]" ]
CC1=CC=C2C(Cl)=CC=NC2=N1.COC1=CC=C(SC2=CC=C(C)C=C2N)C=C1OC
COC1=CC=C(SC2=CC=C(C)C=C2NC2=CC=NC3=NC(C)=CC=C23)C=C1OC
forward_synthesis
test
[ "Cl[C:2]1[CH:11]=[CH:10][N:9]=[C:8]2[C:3]=1[CH:4]=[CH:5][C:6]([CH3:12])=[N:7]2.[CH3:13][O:14][C:15]1[CH:16]=[C:17]([S:23][C:24]2[CH:29]=[CH:28][C:27]([CH3:30])=[CH:26][C:25]=2[NH2:31])[CH:18]=[CH:19][C:20]=1[O:21][CH3:22]>>[CH3:13][O:14][C:15]1[CH:16]=[C:17]([S:23][C:24]2[CH:29]=[CH:28][C:27]([CH3:30])=[CH:26][C:25]=2[NH:31][C:2]2[C:3]3[C:8](=[N:7][C:6]([CH3:12])=[CH:5][CH:4]=3)[N:9]=[CH:10][CH:11]=2)[CH:18]=[CH:19][C:20]=1[O:21][CH3:22]" ]
CCO.CC[O-].COC1=CC=C(NC(=S)NNC(=O)C2=CC=CS2)C=C1.[Na+]
COC1=CC=C(N2C(C3=CC=CS3)=NNC2=S)C=C1
forward_synthesis
test
[ "[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10]([NH:12][NH:13][C:14]([C:16]2[S:17][CH:18]=[CH:19][CH:20]=2)=O)=[S:11])=[CH:5][CH:4]=1.[O-]CC.[Na+]>C(O)C>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]2[C:14]([C:16]3[S:17][CH:18]=[CH:19][CH:20]=3)=[N:13][NH:12][C:10]2=[S:11])=[CH:5][CH:4]=1" ]
CCN(CC)CC.ClCBr.OCC1=CC=C(S)C=C1
OCC1=CC=C(SCCl)C=C1
forward_synthesis
test
[ "[SH:1][C:2]1[CH:9]=[CH:8][C:5]([CH2:6][OH:7])=[CH:4][CH:3]=1.Br[CH2:11][Cl:12].C(N(CC)CC)C>>[Cl:12][CH2:11][S:1][C:2]1[CH:9]=[CH:8][C:5]([CH2:6][OH:7])=[CH:4][CH:3]=1" ]
CC(=O)CC(C)C.CO[C@@H]1CNCC[C@@H]1NC(=O)C1=CC=CC=C1.C[N+](C)=C1OCCC1(C1=CC=CC=C1)C1=CC=CC=C1.O.O=C([O-])[O-].[Br-].[I-].[K+].[Na+]
CO[C@@H]1CN(CCC(C(=O)N(C)C)(C2=CC=CC=C2)C2=CC=CC=C2)CC[C@@H]1NC(=O)C1=CC=CC=C1
forward_synthesis
test
[ "[Br-].[C:2]1([C:8]2([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[CH2:12][CH2:11][O:10][C:9]2=[N+:13]([CH3:15])[CH3:14])[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:22][O:23][C@H:24]1[C@@H:29]([NH:30][C:31](=[O:38])[C:32]2[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=2)[CH2:28][CH2:27][NH:26][CH2:25]1.C(=O)([O-])[O-].[Na+].[Na+].[I-].[K+]>O.CC(C)CC(=O)C>[C:31]([NH:30][C@H:29]1[CH2:28][CH2:27][N:26]([CH2:11][CH2:12][C:8]([C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=2)([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)[C:9]([N:13]([CH3:15])[CH3:14])=[O:10])[CH2:25][C@H:24]1[O:23][CH3:22])(=[O:38])[C:32]1[CH:33]=[CH:34][CH:35]=[CH:36][CH:37]=1" ]
CN1N=NC2=C(N)C(N)=CC=C21.Cl.O.O=C(O)C(=O)O
CN1N=NC2=C3N=C(O)C(O)=NC3=CC=C21
forward_synthesis
test
[ "[NH2:1][C:2]1[C:10]2[N:9]=[N:8][N:7]([CH3:11])[C:6]=2[CH:5]=[CH:4][C:3]=1[NH2:12].O.O.[C:15](O)(=[O:19])[C:16](O)=[O:17]>Cl>[OH:17][C:16]1[C:15]([OH:19])=[N:1][C:2]2[C:3](=[CH:4][CH:5]=[C:6]3[N:7]([CH3:11])[N:8]=[N:9][C:10]3=2)[N:12]=1" ]
CC(=O)NC1=CC=C(OCCCCl)C=C1.CN(C)C=O.N#N.OC1=CC=C(Cl)C(Cl)=C1.[H-].[Na+]
CC(=O)NC1=CC=C(OCCCOC2=CC=C(Cl)C(Cl)=C2)C=C1
forward_synthesis
test
[ "N#N.[H-].[Na+].[Cl:5][C:6]1[CH:7]=[C:8]([OH:13])[CH:9]=[CH:10][C:11]=1[Cl:12].[C:14]([NH:17][C:18]1[CH:28]=[CH:27][C:21]([O:22][CH2:23][CH2:24][CH2:25]Cl)=[CH:20][CH:19]=1)(=[O:16])[CH3:15]>CN(C=O)C>[C:14]([NH:17][C:18]1[CH:28]=[CH:27][C:21]([O:22][CH2:23][CH2:24][CH2:25][O:13][C:8]2[CH:9]=[CH:10][C:11]([Cl:12])=[C:6]([Cl:5])[CH:7]=2)=[CH:20][CH:19]=1)(=[O:16])[CH3:15]" ]
CCN(CC)CC.CCN=C=NCCCN(C)C.CN(C)C1=CC=NC=C1.CS(N)(=O)=O.C[C@@H]1CN(CC2=CC=C(F)C=C2)[C@@H](C)CN1C(=O)COC1=CC=C(Cl)C=C1CC(=O)O.Cl.ClCCl
C[C@@H]1CN(CC2=CC=C(F)C=C2)[C@@H](C)CN1C(=O)COC1=CC=C(Cl)C=C1CC(=O)NS(C)(=O)=O
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:12][CH2:13][C:14]([N:16]2[CH2:21][C@H:20]([CH3:22])[N:19]([CH2:23][C:24]3[CH:29]=[CH:28][C:27]([F:30])=[CH:26][CH:25]=3)[CH2:18][C@H:17]2[CH3:31])=[O:15])=[C:6]([CH2:8][C:9]([OH:11])=O)[CH:7]=1.Cl.CN(C)CCCN=C=NCC.[CH3:44][S:45]([NH2:48])(=[O:47])=[O:46].C(N(CC)CC)C>CN(C)C1C=CN=CC=1.ClCCl>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:12][CH2:13][C:14]([N:16]2[CH2:21][C@H:20]([CH3:22])[N:19]([CH2:23][C:24]3[CH:25]=[CH:26][C:27]([F:30])=[CH:28][CH:29]=3)[CH2:18][C@H:17]2[CH3:31])=[O:15])=[C:6]([CH2:8][C:9]([NH:48][S:45]([CH3:44])(=[O:47])=[O:46])=[O:11])[CH:7]=1" ]
Cl.OCCCNC1CCCCC1C(O)C1=CC=CC=C1.[Na+].[OH-]
OCCCNC1CCCCC1=CC1=CC=CC=C1
forward_synthesis
test
[ "[OH:1][CH2:2][CH2:3][CH2:4][NH:5][CH:6]1[CH2:11][CH2:10][CH2:9][CH2:8][CH:7]1[CH:12]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)O.[OH-].[Na+]>Cl>[OH:1][CH2:2][CH2:3][CH2:4][NH:5][CH:6]1[CH2:11][CH2:10][CH2:9][CH2:8][C:7]1=[CH:12][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1" ]
C1=CC=NC=C1.CC1=CC=C(S(=O)(=O)Cl)C=C1.CC1=NN(C)C(C(=O)NC2=CC(OC3=CC=C(N)N=C3)=CC=C2C)=C1
CC1=CC=C(S(=O)(=O)NC2=CC=C(OC3=CC=C(C)C(NC(=O)C4=CC(C)=NN4C)=C3)C=N2)C=C1
forward_synthesis
test
[ "[NH2:1][C:2]1[N:7]=[CH:6][C:5]([O:8][C:9]2[CH:10]=[CH:11][C:12]([CH3:25])=[C:13]([NH:15][C:16]([C:18]3[N:22]([CH3:23])[N:21]=[C:20]([CH3:24])[CH:19]=3)=[O:17])[CH:14]=2)=[CH:4][CH:3]=1.[C:26]1([CH3:36])[CH:31]=[CH:30][C:29]([S:32](Cl)(=[O:34])=[O:33])=[CH:28][CH:27]=1>N1C=CC=CC=1>[CH3:23][N:22]1[C:18]([C:16]([NH:15][C:13]2[CH:14]=[C:9]([O:8][C:5]3[CH:6]=[N:7][C:2]([NH:1][S:32]([C:29]4[CH:30]=[CH:31][C:26]([CH3:36])=[CH:27][CH:28]=4)(=[O:34])=[O:33])=[CH:3][CH:4]=3)[CH:10]=[CH:11][C:12]=2[CH3:25])=[O:17])=[CH:19][C:20]([CH3:24])=[N:21]1" ]
CC(C)=O.CC1(C)S[C@@H]2C(NC(C3=CC=CC=C3)(C3=CC=CC=C3)C3=CC=CC=C3)C(=O)N2C1C1=NN=NN1.CC1=CC=C(S(=O)(=O)O)C=C1.CCOCC.O
CC1(C)S[C@@H]2C(N)C(=O)N2C1C1=NN=NN1
forward_synthesis
test
[ "CC(C)=O.C1(C([NH:24][CH:25]2[C:38](=[O:39])[N:27]3[CH:28]([C:33]4[NH:37][N:36]=[N:35][N:34]=4)[C:29]([CH3:32])([CH3:31])[S:30][C@H:26]23)(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O.C1(C)C=CC(S(O)(=O)=O)=CC=1>CCOCC>[NH2:24][CH:25]1[C:38](=[O:39])[N:27]2[CH:28]([C:33]3[NH:34][N:35]=[N:36][N:37]=3)[C:29]([CH3:31])([CH3:32])[S:30][C@H:26]12" ]
CCOC(=O)C1=C(CBr)NC(N2C=NC=N2)=NC1C1=CC=C(F)C=C1Br.Cl.O=C(O)C1CNCCO1
CCOC(=O)C1=C(CN2CCOC(C(=O)O)C2)NC(N2C=NC=N2)=NC1C1=CC=C(F)C=C1Br
forward_synthesis
test
[ "[Br:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[CH:9]1[C:14]([C:15]([O:17][CH2:18][CH3:19])=[O:16])=[C:13]([CH2:20]Br)[NH:12][C:11]([N:22]2[CH:26]=[N:25][CH:24]=[N:23]2)=[N:10]1.Cl.[NH:28]1[CH2:33][CH2:32][O:31][CH:30]([C:34]([OH:36])=[O:35])[CH2:29]1>>[Br:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[CH:9]1[N:10]=[C:11]([N:22]2[CH:26]=[N:25][CH:24]=[N:23]2)[NH:12][C:13]([CH2:20][N:28]2[CH2:33][CH2:32][O:31][CH:30]([C:34]([OH:36])=[O:35])[CH2:29]2)=[C:14]1[C:15]([O:17][CH2:18][CH3:19])=[O:16]" ]
C1CCOC1.CCOC(C)=O.COCOC1=CC=CC2=C1C1CC1(C)C(=O)O2.[Al+3].[H-].[Li+]
COCOC1=CC=CC(O)=C1C1CC1(C)CO
forward_synthesis
test
[ "[CH3:1][C:2]12[CH2:12][CH:11]1[C:10]1[C:9]([O:13][CH2:14][O:15][CH3:16])=[CH:8][CH:7]=[CH:6][C:5]=1[O:4][C:3]2=[O:17].[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCCC1.C(OCC)(=O)C>[OH:17][CH2:3][C:2]1([CH3:1])[CH2:12][CH:11]1[C:10]1[C:9]([O:13][CH2:14][O:15][CH3:16])=[CH:8][CH:7]=[CH:6][C:5]=1[OH:4]" ]
C1CCOC1.CC(C)(C)OC(=O)NCC1CCC(=O)CC1.CCN(CC)S(F)(F)F
CC(C)(C)OC(=O)NCC1CC=C(F)CC1
forward_synthesis
test
[ "[CH3:1][C:2]([O:5][C:6]([NH:8][CH2:9][CH:10]1[CH2:16][CH2:15][C:13](=O)[CH2:12][CH2:11]1)=[O:7])([CH3:4])[CH3:3].CCN(S(F)(F)[F:23])CC>C1COCC1>[C:2]([O:5][C:6](=[O:7])[NH:8][CH2:9][CH:10]1[CH2:16][CH2:15][C:13]([F:23])=[CH:12][CH2:11]1)([CH3:4])([CH3:3])[CH3:1]" ]
CC(C)(C)O.CC1=CN=CC(C(=O)O)=C1.CCN(C(C)C)C(C)C.[N-]=[N+]=NP(=O)(C1=CC=CC=C1)C1=CC=CC=C1
CC1=CN=CC(NC(=O)OC(C)(C)C)=C1
forward_synthesis
test
[ "C[C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH:10]=1)[C:7](O)=O.C([N:14]([CH2:18]C)C(C)C)(C)C.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:27])C=CC=CC=1.[C:37]([OH:41])([CH3:40])([CH3:39])[CH3:38]>>[C:37]([O:41][C:18](=[O:27])[NH:14][C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH3:7])[CH:10]=1)([CH3:40])([CH3:39])[CH3:38]" ]
NN1CCCCC1.O=C(O)C1=CN=C(C2CC2)C(C2=CC=CC(Cl)=C2)=N1
O=C(NN1CCCCC1)C1=CN=C(C2CC2)C(C2=CC=CC(Cl)=C2)=N1
forward_synthesis
test
[ "[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]=[C:12]([C:14]([OH:16])=O)[CH:11]=[N:10][C:9]=2[CH:17]2[CH2:19][CH2:18]2)[CH:5]=[CH:6][CH:7]=1.[NH2:20][N:21]1[CH2:26][CH2:25][CH2:24][CH2:23][CH2:22]1>>[N:21]1([NH:20][C:14]([C:12]2[CH:11]=[N:10][C:9]([CH:17]3[CH2:19][CH2:18]3)=[C:8]([C:4]3[CH:5]=[CH:6][CH:7]=[C:2]([Cl:1])[CH:3]=3)[N:13]=2)=[O:16])[CH2:26][CH2:25][CH2:24][CH2:23][CH2:22]1" ]
CC1=NN(C)C(NC(=O)OC(C)(C)C)=C1F.ClCCl.O=C(O)C(F)(F)F
CC1=NN(C)C(N)=C1F
forward_synthesis
test
[ "C(O)(C(F)(F)F)=O.C(OC(=O)[NH:14][C:15]1[N:16]([CH3:22])[N:17]=[C:18]([CH3:21])[C:19]=1[F:20])(C)(C)C>C(Cl)Cl>[F:20][C:19]1[C:18]([CH3:21])=[N:17][N:16]([CH3:22])[C:15]=1[NH2:14]" ]
CC1=CC=C(N2N=CC=N2)C(C(=O)O)=C1.CCN(C(C)C)C(C)C.CN(C)C(ON1N=NC2=CC=CC=C21)=[N+](C)C.CN(C)C=O.Cl.F[B-](F)(F)F.NC1CCCC1CC1=CC=C(C(F)(F)F)C=N1
CC1=CC=C(N2N=CC=N2)C(C(=O)NC2CCCC2CC2=CC=C(C(F)(F)F)C=N2)=C1
forward_synthesis
test
[ "Cl.[F:2][C:3]([F:18])([F:17])[C:4]1[CH:5]=[CH:6][C:7]([CH2:10][CH:11]2[CH2:15][CH2:14][CH2:13][CH:12]2[NH2:16])=[N:8][CH:9]=1.CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.[CH3:50][C:51]1[CH:52]=[CH:53][C:54]([N:60]2[N:64]=[CH:63][CH:62]=[N:61]2)=[C:55]([CH:59]=1)[C:56](O)=[O:57]>CN(C=O)C>[CH3:50][C:51]1[CH:52]=[CH:53][C:54]([N:60]2[N:64]=[CH:63][CH:62]=[N:61]2)=[C:55]([CH:59]=1)[C:56]([NH:16][CH:12]1[CH2:13][CH2:14][CH2:15][CH:11]1[CH2:10][C:7]1[CH:6]=[CH:5][C:4]([C:3]([F:17])([F:2])[F:18])=[CH:9][N:8]=1)=[O:57]" ]
C1=CC=NC=C1.CC(=O)OC(C)=O.CC(O)C1=CS[C@@H]2C(NC(=O)CC3=CC=CS3)C(=O)N2C1C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1.ClCCl
CC(=O)OC(C)C1=CS[C@@H]2C(NC(=O)CC3=CC=CS3)C(=O)N2C1C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1
forward_synthesis
test
[ "[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[CH2:6][C:7]([NH:9][CH:10]1[C:36](=[O:37])[N:12]2[CH:13]([C:20]([O:22][CH:23]([C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)[C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)=[O:21])[C:14]([CH:17]([OH:19])[CH3:18])=[CH:15][S:16][C@H:11]12)=[O:8].N1C=CC=CC=1.[C:44](OC(=O)C)(=[O:46])[CH3:45]>C(Cl)Cl>[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[CH2:6][C:7]([NH:9][CH:10]1[C:36](=[O:37])[N:12]2[CH:13]([C:20]([O:22][CH:23]([C:24]3[CH:25]=[CH:26][CH:27]=[CH:28][CH:29]=3)[C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)=[O:21])[C:14]([CH:17]([O:19][C:44](=[O:46])[CH3:45])[CH3:18])=[CH:15][S:16][C@H:11]12)=[O:8]" ]
CC#N.CC(C)(C)[O-].CC1=CC=CC=C1.COC(=O)C1=CC=CN1C.[K+]
CN1C=CC=C1C(=O)CC#N
forward_synthesis
test
[ "CO[C:3]([C:5]1[N:6]([CH3:10])[CH:7]=[CH:8][CH:9]=1)=[O:4].[CH3:11][C:12]#[N:13].CC(C)([O-])C.[K+]>C1(C)C=CC=CC=1>[CH3:10][N:6]1[CH:7]=[CH:8][CH:9]=[C:5]1[C:3](=[O:4])[CH2:11][C:12]#[N:13]" ]
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