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KANGYONGMA
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ChemicalDevDataset

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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
CC1=CC=CC=C1.CCCC1=CC(=O)C(C(=O)NC2=CC=CC=C2)=C(CCC)O1.CCCCN.CCOC(C)=O.CO.O.[Na+].[OH-]
CCCCN1C(CCC)=CC(=O)C(C(=O)NC2=CC=CC=C2)=C1CCC
forward_synthesis
dev
[ "[O:1]=[C:2]1[CH:7]=[C:6]([CH2:8][CH2:9][CH3:10])O[C:4]([CH2:11][CH2:12][CH3:13])=[C:3]1[C:14]([NH:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)=[O:15].[CH2:23]([NH2:27])[CH2:24][CH2:25][CH3:26].C1(C)C=CC=CC=1.[OH-].[Na+]>CO.C(OC(=O)C)C.O>[CH2:23]([N:27]1[C:6]([CH2:8][CH2:9][CH3:10])=[CH:7][C:2](=[O:1])[C:3]([C:14]([NH:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)=[O:15])=[C:4]1[CH2:11][CH2:12][CH3:13])[CH2:24][CH2:25][CH3:26]" ]
CC1=CC=C(C#N)C([N+](=O)[O-])=C1.CN(C)C=O.CNC.O
CN(C)C=CC1=CC=C(C#N)C=C1[N+](=O)[O-]
forward_synthesis
dev
[ "[N+:1]([C:4]1[CH:5]=[C:6]([CH3:12])[CH:7]=[CH:8][C:9]=1[C:10]#N)([O-:3])=[O:2].[CH3:13][N:14]([CH:16]=O)[CH3:15].C[NH:19]C.CN(C)C=O>O>[CH3:13][N:14]([CH3:16])[CH:15]=[CH:10][C:9]1[CH:8]=[CH:7][C:6]([C:12]#[N:19])=[CH:5][C:4]=1[N+:1]([O-:3])=[O:2]" ]
CC(=O)O.CC(=O)OC(C)=O.NC(=O)CC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)O.O.O=S(=O)(O)O.OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
O=C(CC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)O)NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1
forward_synthesis
dev
[ "C(OC(=O)C)(=O)C.[NH:8]([C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:19])[C@H:9]([C:15]([OH:17])=[O:16])[CH2:10][CH2:11][C:12](=[O:14])[NH2:13].[C:28]1([C:34]([C:42]2[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=2)([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)O)[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1.S(=O)(=O)(O)O>C(O)(=O)C.O>[NH:8]([C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:19])[C@H:9]([C:15]([OH:17])=[O:16])[CH2:10][CH2:11][C:12](=[O:14])[NH:13][C:34]([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)([C:42]1[CH:43]=[CH:44][CH:45]=[CH:46][CH:47]=1)[C:36]1[CH:37]=[CH:38][CH:39]=[CH:40][CH:41]=1" ]
CO.O=C(O)C1CC(C2=CC=CC=C2)C1.O=S(=O)(O)O
COC(=O)C1CC(C2=CC=CC=C2)C1
forward_synthesis
dev
[ "[C:1]1([CH:7]2[CH2:10][CH:9]([C:11]([OH:13])=[O:12])[CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:14]O>S(=O)(=O)(O)O>[C:1]1([CH:7]2[CH2:8][CH:9]([C:11]([O:13][CH3:14])=[O:12])[CH2:10]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1" ]
C#CC1(C)CCC2=C(C)C(O)=C(C)C(C)=C2O1.CCCCC1=CC=C(Br)S1
CCCCC1=CC=C(C#CC2(C)CCC3=C(C)C(O)=C(C)C(C)=C3O2)S1
forward_synthesis
dev
[ "[C:1]([C:3]1([CH3:17])[CH2:8][CH2:7][C:6]2[C:9]([CH3:16])=[C:10]([OH:15])[C:11]([CH3:14])=[C:12]([CH3:13])[C:5]=2[O:4]1)#[CH:2].Br[C:19]1[S:20][C:21]([CH2:24][CH2:25][CH2:26][CH3:27])=[CH:22][CH:23]=1>>[CH2:24]([C:21]1[S:20][C:19]([C:2]#[C:1][C:3]2([CH3:17])[CH2:8][CH2:7][C:6]3[C:9]([CH3:16])=[C:10]([OH:15])[C:11]([CH3:14])=[C:12]([CH3:13])[C:5]=3[O:4]2)=[CH:23][CH:22]=1)[CH2:25][CH2:26][CH3:27]" ]
CC#N.CC(C)NC=O.ClC1=NC(=C(Cl)Cl)N=C1Cl.O
CC(C)N(C=O)C(=O)C1=NC(Cl)=C(Cl)N1
forward_synthesis
dev
[ "[Cl:1][C:2]1[C:6]([Cl:7])=[N:5][C:4](=[C:8](Cl)Cl)[N:3]=1.[CH:11]([NH:14][CH:15]=[O:16])([CH3:13])[CH3:12].[OH2:17]>C(#N)C>[CH:15]([N:14]([CH:11]([CH3:13])[CH3:12])[C:8]([C:4]1[NH:5][C:6]([Cl:7])=[C:2]([Cl:1])[N:3]=1)=[O:17])=[O:16]" ]
C1COCCO1.CCC1=CC=C(C2=C(C3=CC=CC=C3F)OC3=NC=NC(OC(C)CCCCC(=O)OC(C)(C)C)=C23)C=C1.Cl
CCC1=CC=C(C2=C(C3=CC=CC=C3F)OC3=NC=NC(OC(C)CCCCC(=O)O)=C23)C=C1
forward_synthesis
dev
[ "C([O:5][C:6](=[O:38])[CH2:7][CH2:8][CH2:9][CH2:10][CH:11]([O:13][C:14]1[C:15]2[C:22]([C:23]3[CH:28]=[CH:27][C:26]([CH2:29][CH3:30])=[CH:25][CH:24]=3)=[C:21]([C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=3[F:37])[O:20][C:16]=2[N:17]=[CH:18][N:19]=1)[CH3:12])(C)(C)C>Cl.O1CCOCC1>[CH2:29]([C:26]1[CH:27]=[CH:28][C:23]([C:22]2[C:15]3[C:14]([O:13][CH:11]([CH3:12])[CH2:10][CH2:9][CH2:8][CH2:7][C:6]([OH:38])=[O:5])=[N:19][CH:18]=[N:17][C:16]=3[O:20][C:21]=2[C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=2[F:37])=[CH:24][CH:25]=1)[CH3:30]" ]
C1COCCO1.CCC1=CC=C(C2=C(C3=CC=CC=C3F)OC3=NC=NC(O[C@H](C)CCCCC(=O)OC(C)(C)C)=C23)C=C1.Cl
CCC1=CC=C(C2=C(C3=CC=CC=C3F)OC3=NC=NC(O[C@H](C)CCCCC(=O)O)=C23)C=C1
forward_synthesis
dev
[ "C([O:5][C:6](=[O:38])[CH2:7][CH2:8][CH2:9][CH2:10][C@H:11]([O:13][C:14]1[C:15]2[C:22]([C:23]3[CH:28]=[CH:27][C:26]([CH2:29][CH3:30])=[CH:25][CH:24]=3)=[C:21]([C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=3[F:37])[O:20][C:16]=2[N:17]=[CH:18][N:19]=1)[CH3:12])(C)(C)C>Cl.O1CCOCC1>[CH2:29]([C:26]1[CH:27]=[CH:28][C:23]([C:22]2[C:15]3[C:14]([O:13][C@H:11]([CH3:12])[CH2:10][CH2:9][CH2:8][CH2:7][C:6]([OH:38])=[O:5])=[N:19][CH:18]=[N:17][C:16]=3[O:20][C:21]=2[C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=2[F:37])=[CH:24][CH:25]=1)[CH3:30]" ]
CC(=O)NC1=CC=C(C=O)C(F)=C1.NNC(N)=S
CC(=O)NC1=CC=C(C=NNC(N)=S)C(F)=C1
forward_synthesis
dev
[ "[C:1]([NH:4][C:5]1[CH:12]=[CH:11][C:8]([CH:9]=O)=[C:7]([F:13])[CH:6]=1)(=[O:3])[CH3:2].[NH2:14][NH:15][C:16]([NH2:18])=[S:17]>>[C:1]([NH:4][C:5]1[CH:12]=[CH:11][C:8]([CH:9]=[N:14][NH:15][C:16]([NH2:18])=[S:17])=[C:7]([F:13])[CH:6]=1)(=[O:3])[CH3:2]" ]
CC1=NC2=CC=CC=C2N1CCO.ClCCl.O=S(Cl)Cl
CC1=NC2=CC=CC=C2N1CCCl
forward_synthesis
dev
[ "[CH3:1][C:2]1[N:6]([CH2:7][CH2:8]O)[C:5]2[CH:10]=[CH:11][CH:12]=[CH:13][C:4]=2[N:3]=1.S(Cl)([Cl:16])=O>C(Cl)Cl>[Cl:16][CH2:8][CH2:7][N:6]1[C:5]2[CH:10]=[CH:11][CH:12]=[CH:13][C:4]=2[N:3]=[C:2]1[CH3:1]" ]
CC#N.COC(=O)CNS(=O)(=O)C1=CC=CC=C1[N+](=O)[O-].COC1=CC(C2=CC(CCl)=CC=N2)=CC(OC)=C1OC.O=C([O-])[O-].[I-].[K+]
COC(=O)CN(CC1=CC=NC(C2=CC(OC)=C(OC)C(OC)=C2)=C1)S(=O)(=O)C1=CC=CC=C1[N+](=O)[O-]
forward_synthesis
dev
[ "[CH3:1][O:2][C:3](=[O:18])[CH2:4][NH:5][S:6]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[N+:15]([O-:17])=[O:16])(=[O:8])=[O:7].C(=O)([O-])[O-].[K+].[K+].[I-].[K+].Cl[CH2:28][C:29]1[CH:34]=[CH:33][N:32]=[C:31]([C:35]2[CH:40]=[C:39]([O:41][CH3:42])[C:38]([O:43][CH3:44])=[C:37]([O:45][CH3:46])[CH:36]=2)[CH:30]=1>C(#N)C>[CH3:1][O:2][C:3](=[O:18])[CH2:4][N:5]([S:6]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[N+:15]([O-:17])=[O:16])(=[O:7])=[O:8])[CH2:28][C:29]1[CH:34]=[CH:33][N:32]=[C:31]([C:35]2[CH:40]=[C:39]([O:41][CH3:42])[C:38]([O:43][CH3:44])=[C:37]([O:45][CH3:46])[CH:36]=2)[CH:30]=1" ]
C1CCOC1.CCCCCC.CCOCC.CN(C)CCC1(C=O)C2=CC=CC=C2CCC2=CC=CC=C21.C[Si](C)(C)C1SCCCS1.[Li]CCCC
CN(C)CCC1(C=C2SCCCS2)C2=CC=CC=C2CCC2=CC=CC=C21
forward_synthesis
dev
[ "C[Si](C)(C)[CH:3]1[S:8][CH2:7][CH2:6][CH2:5][S:4]1.C([Li])CCC.[CH3:16][N:17]([CH3:37])[CH2:18][CH2:19][C:20]1([CH:35]=O)[C:26]2[CH:27]=[CH:28][CH:29]=[CH:30][C:25]=2[CH2:24][CH2:23][C:22]2[CH:31]=[CH:32][CH:33]=[CH:34][C:21]1=2>C1COCC1.CCCCCC.C(OCC)C>[S:4]1[CH2:5][CH2:6][CH2:7][S:8][C:3]1=[CH:35][C:20]1([CH2:19][CH2:18][N:17]([CH3:37])[CH3:16])[C:21]2[CH:34]=[CH:33][CH:32]=[CH:31][C:22]=2[CH2:23][CH2:24][C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][C:26]1=2" ]
CCOC(=O)CCCOC1=CC=CC(CC(=O)OCC2=CC=CC=C2)=C1.CO.[Pd]
COC(=O)CCCOC1=CC=CC(CC(=O)O)=C1
forward_synthesis
dev
[ "C([O:8][C:9](=[O:26])[CH2:10][C:11]1[CH:12]=[C:13]([CH:23]=[CH:24][CH:25]=1)[O:14][CH2:15][CH2:16][CH2:17][C:18]([O:20][CH2:21]C)=[O:19])C1C=CC=CC=1>CO.[Pd]>[CH3:21][O:20][C:18](=[O:19])[CH2:17][CH2:16][CH2:15][O:14][C:13]1[CH:12]=[C:11]([CH2:10][C:9]([OH:26])=[O:8])[CH:25]=[CH:24][CH:23]=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.C1CCOC1.CC1=CC(I)=CC2=C1N=C(C1=CC(C(F)(F)F)=NN1C1=NC=CC=C1Cl)OC2=O.CCOC(C)=O.N#C[Cu].[Cu]I
CC1=CC(C#N)=CC2=C1N=C(C1=CC(C(F)(F)F)=NN1C1=NC=CC=C1Cl)OC2=O
forward_synthesis
dev
[ "[Cl:1][C:2]1[C:3]([N:8]2[C:12]([C:13]3[O:18][C:17](=[O:19])[C:16]4[CH:20]=[C:21](I)[CH:22]=[C:23]([CH3:24])[C:15]=4[N:14]=3)=[CH:11][C:10]([C:26]([F:29])([F:28])[F:27])=[N:9]2)=[N:4][CH:5]=[CH:6][CH:7]=1.[Cu][C:31]#[N:32]>O1CCCC1.C(OCC)(=O)C.[Cu]I.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>[Cl:1][C:2]1[C:3]([N:8]2[C:12]([C:13]3[O:18][C:17](=[O:19])[C:16]4[CH:20]=[C:21]([C:31]#[N:32])[CH:22]=[C:23]([CH3:24])[C:15]=4[N:14]=3)=[CH:11][C:10]([C:26]([F:29])([F:28])[F:27])=[N:9]2)=[N:4][CH:5]=[CH:6][CH:7]=1" ]
COC(=O)C1=CC=C(S(=O)(=O)Cl)C=C1.COC1=CC=C(CBr)C=C1.COC1=CC=C(CN)C=C1OC
COC1=CC=C(CN(CC2=CC=C(OC)C(OC)=C2)S(=O)(=O)C2=CC=C(C(=O)O)C=C2)C=C1
forward_synthesis
dev
[ "[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH2:11][NH2:12])[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].Cl[S:14]([C:17]1[CH:26]=[CH:25][C:20]([C:21]([O:23]C)=[O:22])=[CH:19][CH:18]=1)(=[O:16])=[O:15].[CH3:27][O:28][C:29]1[CH:36]=[CH:35][C:32]([CH2:33]Br)=[CH:31][CH:30]=1>>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:6]=[CH:7][C:8]=1[O:9][CH3:10])[CH2:11][N:12]([CH2:33][C:32]1[CH:35]=[CH:36][C:29]([O:28][CH3:27])=[CH:30][CH:31]=1)[S:14]([C:17]1[CH:26]=[CH:25][C:20]([C:21]([OH:23])=[O:22])=[CH:19][CH:18]=1)(=[O:16])=[O:15]" ]
CC(=O)OCC(=O)Cl.COC1=CC(C2=NC=NC3=C2NC(C)=C3C(=O)N[C@H]2CC[C@H](N)CC2)=C(OCC2CC2)C=C1F.Cl
COC1=CC(C2=NC=NC3=C2NC(C)=C3C(=O)N[C@H]2CC[C@H](NC(=O)CO)CC2)=C(OCC2CC2)C=C1F
forward_synthesis
dev
[ "Cl.[NH2:2][C@H:3]1[CH2:8][CH2:7][C@H:6]([NH:9][C:10]([C:12]2[C:16]3[N:17]=[CH:18][N:19]=[C:20]([C:21]4[CH:26]=[C:25]([O:27][CH3:28])[C:24]([F:29])=[CH:23][C:22]=4[O:30][CH2:31][CH:32]4[CH2:34][CH2:33]4)[C:15]=3[NH:14][C:13]=2[CH3:35])=[O:11])[CH2:5][CH2:4]1.C([O:39][CH2:40][C:41](Cl)=[O:42])(=O)C>>[CH:32]1([CH2:31][O:30][C:22]2[CH:23]=[C:24]([F:29])[C:25]([O:27][CH3:28])=[CH:26][C:21]=2[C:20]2[C:15]3[NH:14][C:13]([CH3:35])=[C:12]([C:10]([NH:9][C@H:6]4[CH2:7][CH2:8][C@H:3]([NH:2][C:40](=[O:39])[CH2:41][OH:42])[CH2:4][CH2:5]4)=[O:11])[C:16]=3[N:17]=[CH:18][N:19]=2)[CH2:34][CH2:33]1" ]
CC(=O)OCC(=O)Cl.COC1=CC(C2=NC=NC3=C2NC(C)=C3C(=O)N[C@H]2CC[C@@H](N)CC2)=C(OCC2CC2)C=C1F.Cl
COC1=CC(C2=NC=NC3=C2NC(C)=C3C(=O)N[C@H]2CC[C@@H](NC(=O)CO)CC2)=C(OCC2CC2)C=C1F
forward_synthesis
dev
[ "Cl.[NH2:2][C@@H:3]1[CH2:8][CH2:7][C@H:6]([NH:9][C:10]([C:12]2[C:16]3[N:17]=[CH:18][N:19]=[C:20]([C:21]4[CH:26]=[C:25]([O:27][CH3:28])[C:24]([F:29])=[CH:23][C:22]=4[O:30][CH2:31][CH:32]4[CH2:34][CH2:33]4)[C:15]=3[NH:14][C:13]=2[CH3:35])=[O:11])[CH2:5][CH2:4]1.C([O:39][CH2:40][C:41](Cl)=[O:42])(=O)C>>[CH:32]1([CH2:31][O:30][C:22]2[CH:23]=[C:24]([F:29])[C:25]([O:27][CH3:28])=[CH:26][C:21]=2[C:20]2[C:15]3[NH:14][C:13]([CH3:35])=[C:12]([C:10]([NH:9][C@H:6]4[CH2:7][CH2:8][C@@H:3]([NH:2][C:40](=[O:39])[CH2:41][OH:42])[CH2:4][CH2:5]4)=[O:11])[C:16]=3[N:17]=[CH:18][N:19]=2)[CH2:34][CH2:33]1" ]
C1CCOC1.CC(=O)OC1CCC2=C1N=CC(NC(=O)C1=CC=C(F)C(C3=C(F)C=CC=C3F)=N1)=C2N1CCC[C@H](NC(=O)OC(C)(C)C)C1.CO.ClCCl.O=C(O)C(F)(F)F.[Na+].[OH-]
N[C@H]1CCCN(C2=C3CCC(O)C3=NC=C2NC(=O)C2=CC=C(F)C(C3=C(F)C=CC=C3F)=N2)C1
forward_synthesis
dev
[ "C([O:4][CH:5]1[C:9]2=[N:10][CH:11]=[C:12]([NH:28][C:29]([C:31]3[CH:36]=[CH:35][C:34]([F:37])=[C:33]([C:38]4[C:43]([F:44])=[CH:42][CH:41]=[CH:40][C:39]=4[F:45])[N:32]=3)=[O:30])[C:13]([N:14]3[CH2:19][CH2:18][CH2:17][C@H:16]([NH:20]C(OC(C)(C)C)=O)[CH2:15]3)=[C:8]2[CH2:7][CH2:6]1)(=O)C.CO.[OH-].[Na+].C(O)(C(F)(F)F)=O>C(Cl)Cl.C1COCC1>[NH2:20][C@H:16]1[CH2:17][CH2:18][CH2:19][N:14]([C:13]2[C:12]([NH:28][C:29]([C:31]3[CH:36]=[CH:35][C:34]([F:37])=[C:33]([C:38]4[C:39]([F:45])=[CH:40][CH:41]=[CH:42][C:43]=4[F:44])[N:32]=3)=[O:30])=[CH:11][N:10]=[C:9]3[CH:5]([OH:4])[CH2:6][CH2:7][C:8]=23)[CH2:15]1" ]
CO.COC(=O)OC1=CC(N2C(=O)OC(C(C)C)C2=O)=C(F)C=C1Cl.O=C([O-])[O-].[Cl-].[K+].[NH4+]
CC(C)C1OC(=O)N(C2=CC(O)=C(Cl)C=C2F)C1=O
forward_synthesis
dev
[ "C(=O)([O-])[O-].[K+].[K+].[F:7][C:8]1[CH:13]=[C:12]([Cl:14])[C:11]([O:15]C(OC)=O)=[CH:10][C:9]=1[N:20]1[C:24](=[O:25])[CH:23]([CH:26]([CH3:28])[CH3:27])[O:22][C:21]1=[O:29].[Cl-].[NH4+]>CO>[F:7][C:8]1[CH:13]=[C:12]([Cl:14])[C:11]([OH:15])=[CH:10][C:9]=1[N:20]1[C:24](=[O:25])[CH:23]([CH:26]([CH3:27])[CH3:28])[O:22][C:21]1=[O:29]" ]
CC(C)(C)OC(=O)N1CCC(C2=NC=C(C3=CC=C(Br)C=C3)N2)C1.CC(C)(C)OC(=O)N1CCC(C2=NC=C(C3=CC=C(C4=CC=C(C5=CN=C(C6CCCN6C(=O)OC(C)(C)C)N5)C=C4)C=C3)N2)C1.CC(C)(C)OC(=O)N1CCCC1C1=NC=C(C2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)N1.COC(=O)NC(C(=O)N1C2CCC(C2)C1C1=NC=C(C2=CC=C(B3OC(C)(C)C(C)(C)O3)C=C2)N1)C(C)C.COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(Br)C=C2)N1)C(C)C
COC(=O)NC(C(=O)N1CCCC1C1=NC=C(C2=CC=C(C3=CC=C(C4=CN=C(C5C6CCC(C6)N5C(=O)C(NC(=O)OC)C(C)C)N4)C=C3)C=C2)N1)C(C)C
forward_synthesis
dev
[ "C(OC(N1CCCC1C1NC(C2C=CC(C3C=CC(C4NC(C5CCN(C(OC(C)(C)C)=O)C5)=NC=4)=CC=3)=CC=2)=CN=1)=O)(C)(C)C.[CH3:47][O:48][C:49](=[O:84])[NH:50][CH:51]([C:55]([N:57]1[CH:62]([C:63]2[NH:64][C:65]([C:68]3[CH:73]=[CH:72][C:71](B4OC(C)(C)C(C)(C)O4)=[CH:70][CH:69]=3)=[CH:66][N:67]=2)[CH:61]2[CH2:83][CH:58]1[CH2:59][CH2:60]2)=[O:56])[CH:52]([CH3:54])[CH3:53].[CH3:85][O:86][C:87](=[O:112])[NH:88][CH:89]([C:93]([N:95]1[CH2:99][CH2:98][CH2:97][CH:96]1[C:100]1[NH:101][C:102]([C:105]2[CH:110]=[CH:109][C:108](Br)=[CH:107][CH:106]=2)=[CH:103][N:104]=1)=[O:94])[CH:90]([CH3:92])[CH3:91].C(OC(N1CCCC1C1NC(C2C=CC(B3OC(C)(C)C(C)(C)O3)=CC=2)=CN=1)=O)(C)(C)C.C(OC(N1CCC(C2NC(C3C=CC(Br)=CC=3)=CN=2)C1)=O)(C)(C)C>>[CH3:85][O:86][C:87](=[O:112])[NH:88][CH:89]([C:93]([N:95]1[CH2:99][CH2:98][CH2:97][CH:96]1[C:100]1[NH:101][C:102]([C:105]2[CH:110]=[CH:109][C:108]([C:71]3[CH:70]=[CH:69][C:68]([C:65]4[NH:64][C:63]([CH:62]5[CH:61]6[CH2:83][CH:58]([CH2:59][CH2:60]6)[N:57]5[C:55](=[O:56])[CH:51]([NH:50][C:49]([O:48][CH3:47])=[O:84])[CH:52]([CH3:54])[CH3:53])=[N:67][CH:66]=4)=[CH:73][CH:72]=3)=[CH:107][CH:106]=2)=[CH:103][N:104]=1)=[O:94])[CH:90]([CH3:92])[CH3:91]" ]
CC(=O)N(C)C.CSC1=CC=C(NC2=CC(C3=NN=C(C)O3)=CC=N2)C=C1.O=C(OO)C1=CC=CC(Cl)=C1.O=S([O-])([O-])=S.[Na+]
CC1=NN=C(C2=CC=NC(NC3=CC=C(S(C)(=O)=O)C=C3)=C2)O1
forward_synthesis
dev
[ "[CH3:1][C:2]1[O:6][C:5]([C:7]2[CH:12]=[CH:11][N:10]=[C:9]([NH:13][C:14]3[CH:19]=[CH:18][C:17](SC)=[CH:16][CH:15]=3)[CH:8]=2)=[N:4][N:3]=1.Cl[C:23]1C=CC=C(C(OO)=O)C=1.[S:33]([O-:37])([O-])(=[O:35])=S.[Na+].[Na+]>CN(C)C(=O)C>[CH3:1][C:2]1[O:6][C:5]([C:7]2[CH:12]=[CH:11][N:10]=[C:9]([NH:13][C:14]3[CH:15]=[CH:16][C:17]([S:33]([CH3:23])(=[O:37])=[O:35])=[CH:18][CH:19]=3)[CH:8]=2)=[N:4][N:3]=1" ]
CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.CC1=CC=C(S(=O)(=O)N2C(I)=CC3=C(Cl)C(Cl)=CN=C32)C=C1.CN(C)C=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.O.O=C([O-])O.[Na+]
CC1=CC=C(S(=O)(=O)N2C(C3=CCN(C(=O)OC(C)(C)C)CC3)=CC3=C(Cl)C(Cl)=CN=C32)C=C1
forward_synthesis
dev
[ "[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][N:5]=[C:4]2[N:9]([S:13]([C:16]3[CH:22]=[CH:21][C:19]([CH3:20])=[CH:18][CH:17]=3)(=[O:15])=[O:14])[C:10](I)=[CH:11][C:3]=12.CC1(C)C(C)(C)OB([C:31]2[CH2:36][CH2:35][N:34]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:33][CH:32]=2)O1.C(=O)([O-])O.[Na+]>CN(C)C=O.O.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>[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][N:5]=[C:4]2[N:9]([S:13]([C:16]3[CH:22]=[CH:21][C:19]([CH3:20])=[CH:18][CH:17]=3)(=[O:15])=[O:14])[C:10]([C:31]3[CH2:36][CH2:35][N:34]([C:37]([O:39][C:40]([CH3:43])([CH3:42])[CH3:41])=[O:38])[CH2:33][CH:32]=3)=[CH:11][C:3]=12" ]
CN1CCC2(CC1)COC1=CC3=C(C=C12)NCC3.COC(=O)C1=CC(N2CCCC2=O)=CC=C1C1=CC=C(C(=O)O)C=C1
COC(=O)C1=CC(N2CCCC2=O)=CC=C1C1=CC=C(C(=O)N2CCC3=CC4=C(C=C32)C2(CCN(C)CC2)CO4)C=C1
forward_synthesis
dev
[ "[CH3:1][O:2][C:3]([C:5]1[CH:10]=[C:9]([N:11]2[CH2:15][CH2:14][CH2:13][C:12]2=[O:16])[CH:8]=[CH:7][C:6]=1[C:17]1[CH:22]=[CH:21][C:20]([C:23](O)=[O:24])=[CH:19][CH:18]=1)=[O:4].[CH3:26][N:27]1[CH2:32][CH2:31][C:30]2([C:43]3[C:35](=[CH:36][C:37]4[CH2:38][CH2:39][NH:40][C:41]=4[CH:42]=3)[O:34][CH2:33]2)[CH2:29][CH2:28]1>>[CH3:1][O:2][C:3]([C:5]1[CH:10]=[C:9]([N:11]2[CH2:15][CH2:14][CH2:13][C:12]2=[O:16])[CH:8]=[CH:7][C:6]=1[C:17]1[CH:22]=[CH:21][C:20]([C:23]([N:40]2[C:41]3[CH:42]=[C:43]4[C:30]5([CH2:33][O:34][C:35]4=[CH:36][C:37]=3[CH2:38][CH2:39]2)[CH2:31][CH2:32][N:27]([CH3:26])[CH2:28][CH2:29]5)=[O:24])=[CH:19][CH:18]=1)=[O:4]" ]
C1CCOC1.CC(=O)N(C)C.C[C@@H]1NC(=O)O[C@@H]1C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1.C[Si](C)(C)[N-][Si](C)(C)C.O=[N+]([O-])C1=CC=C(OC(F)(F)F)C=C1CBr.[Cl-].[NH4+].[Na+]
C[C@H]1[C@@H](C2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)OC(=O)N1CC1=CC(OC(F)(F)F)=CC=C1[N+](=O)[O-]
forward_synthesis
dev
[ "[F:1][C:2]([F:21])([F:20])[C:3]1[CH:4]=[C:5]([C@H:13]2[O:17][C:16](=[O:18])[NH:15][C@H:14]2[CH3:19])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1.C[Si]([N-][Si](C)(C)C)(C)C.[Na+].Br[CH2:33][C:34]1[CH:39]=[C:38]([O:40][C:41]([F:44])([F:43])[F:42])[CH:37]=[CH:36][C:35]=1[N+:45]([O-:47])=[O:46].[NH4+].[Cl-]>CC(N(C)C)=O.C1COCC1>[F:21][C:2]([F:1])([F:20])[C:3]1[CH:4]=[C:5]([C@H:13]2[O:17][C:16](=[O:18])[N:15]([CH2:33][C:34]3[CH:39]=[C:38]([O:40][C:41]([F:44])([F:43])[F:42])[CH:37]=[CH:36][C:35]=3[N+:45]([O-:47])=[O:46])[C@H:14]2[CH3:19])[CH:6]=[C:7]([C:9]([F:10])([F:11])[F:12])[CH:8]=1" ]
C[C@H](NC(=O)OC(C)(C)C)C1=NC2=CC=CC(Br)=C2N1C.ClCCl.O=C(O)C(F)(F)F
C[C@H](N)C1=NC2=CC=CC(Br)=C2N1C
forward_synthesis
dev
[ "C(OC(=O)[NH:7][C@H:8]([C:10]1[N:14]([CH3:15])[C:13]2[C:16]([Br:20])=[CH:17][CH:18]=[CH:19][C:12]=2[N:11]=1)[CH3:9])(C)(C)C>C(O)(C(F)(F)F)=O.C(Cl)Cl>[Br:20][C:16]1[C:13]2[N:14]([CH3:15])[C:10]([C@@H:8]([NH2:7])[CH3:9])=[N:11][C:12]=2[CH:19]=[CH:18][CH:17]=1" ]
CC1=CC=CC=C1O.CCC(O)(CC)C1=CC2=CC(C(=O)OC)=CC=C2O1.CCOCC.ClCCl.FB(F)F
CCC(CC)(C1=CC=C(O)C(C)=C1)C1=CC2=CC(C(=O)OC)=CC=C2O1
forward_synthesis
dev
[ "[CH3:1][O:2][C:3]([C:5]1[CH:6]=[CH:7][C:8]2[O:12][C:11]([C:13]([CH2:17][CH3:18])(O)[CH2:14][CH3:15])=[CH:10][C:9]=2[CH:19]=1)=[O:4].[C:20]1([CH3:27])[C:25]([OH:26])=[CH:24][CH:23]=CC=1.B(F)(F)F.[CH3:32][CH2:33]OCC>C(Cl)Cl>[CH3:1][O:2][C:3]([C:5]1[CH:6]=[CH:7][C:8]2[O:12][C:11]([C:13]([CH2:32][CH3:33])([C:17]3[CH:23]=[CH:24][C:25]([OH:26])=[C:20]([CH3:27])[CH:18]=3)[CH2:14][CH3:15])=[CH:10][C:9]=2[CH:19]=1)=[O:4]" ]
C1=CC=C(CC2CO2)C=C1.C1COCCO1.N#CC1(C2=CC=CC=C2)CCNCC1
N#CC1(C2=CC=CC=C2)CCN(CC(O)CC2=CC=CC=C2)CC1
forward_synthesis
dev
[ "[C:1]1([C:7]2([C:13]#[N:14])[CH2:12][CH2:11][NH:10][CH2:9][CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[O:15]1[CH2:24][CH:16]1[CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>O1CCOCC1>[OH:15][CH:16]([CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[CH2:24][N:10]1[CH2:9][CH2:8][C:7]([C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)([C:13]#[N:14])[CH2:12][CH2:11]1" ]
CCCC1=NN(C)C2=C(Cl)N=C(C3=CC=C(C(=O)OC)C=C3)N=C12.CN1CCCC1=O.COC1=CC=C(CN)C=C1Cl
CCCC1=NN(C)C2=C(NCC3=CC=C(OC)C(Cl)=C3)N=C(C3=CC=C(C(=O)OC)C=C3)N=C12
forward_synthesis
dev
[ "Cl[C:2]1[C:3]2[N:20]([CH3:21])[N:19]=[C:18]([CH2:22][CH2:23][CH3:24])[C:4]=2[N:5]=[C:6]([C:8]2[CH:13]=[CH:12][C:11]([C:14]([O:16][CH3:17])=[O:15])=[CH:10][CH:9]=2)[N:7]=1.[Cl:25][C:26]1[CH:27]=[C:28]([CH:31]=[CH:32][C:33]=1[O:34][CH3:35])[CH2:29][NH2:30]>CN1CCCC1=O>[Cl:25][C:26]1[CH:27]=[C:28]([CH:31]=[CH:32][C:33]=1[O:34][CH3:35])[CH2:29][NH:30][C:2]1[C:3]2[N:20]([CH3:21])[N:19]=[C:18]([CH2:22][CH2:23][CH3:24])[C:4]=2[N:5]=[C:6]([C:8]2[CH:9]=[CH:10][C:11]([C:14]([O:16][CH3:17])=[O:15])=[CH:12][CH:13]=2)[N:7]=1" ]
CCOC(=O)CN1C(SCC2=CC=C3C=CC=CC3=N2)=NC(C2=CC=C(OC)C=C2)=C1C1=CC=C(OC)C=C1.[Na+].[OH-]
COC1=CC=C(C2=C(C3=CC=C(OC)C=C3)N(CC(=O)O)C(SCC3=CC=C4C=CC=CC4=N3)=N2)C=C1
forward_synthesis
dev
[ "[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:10]=[C:11]([S:28][CH2:29][C:30]3[CH:39]=[CH:38][C:37]4[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=4)[N:31]=3)[N:12]([CH2:22][C:23]([O:25]CC)=[O:24])[C:13]=2[C:14]2[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][CH:15]=2)=[CH:5][CH:4]=1.[OH-].[Na+]>>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:10]=[C:11]([S:28][CH2:29][C:30]3[CH:39]=[CH:38][C:37]4[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=4)[N:31]=3)[N:12]([CH2:22][C:23]([OH:25])=[O:24])[C:13]=2[C:14]2[CH:15]=[CH:16][C:17]([O:20][CH3:21])=[CH:18][CH:19]=2)=[CH:5][CH:4]=1" ]
CCC(CC)CO.OC1=CC=CC(Br)=C1
CCC(CC)COC1=CC=CC(Br)=C1
forward_synthesis
dev
[ "[Br:1][C:2]1[CH:3]=[C:4]([OH:8])[CH:5]=[CH:6][CH:7]=1.[CH2:9]([CH:11]([CH2:14][CH3:15])[CH2:12]O)[CH3:10]>>[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([O:8][CH2:12][CH:11]([CH2:14][CH3:15])[CH2:9][CH3:10])[CH:3]=1" ]
CC#N.COC(CNC(=O)N(N=CC1=CC=CC=C1)C1=CC(Cl)=C(C(C#N)C2=CC=C(Cl)C=C2)C(Cl)=C1)OC.Cl
N#CC(C1=CC=C(Cl)C=C1)C1=C(Cl)C=C(N2N=CCNC2=O)C=C1Cl
forward_synthesis
dev
[ "[CH:1](=[N:8][N:9]([C:19]1[CH:24]=[C:23]([Cl:25])[C:22]([CH:26]([C:34]#[N:35])[C:27]2[CH:32]=[CH:31][C:30]([Cl:33])=[CH:29][CH:28]=2)=[C:21]([Cl:36])[CH:20]=1)[C:10]([NH:12]CC(OC)OC)=[O:11])[C:2]1C=CC=CC=1.Cl>C(#N)C>[Cl:33][C:30]1[CH:29]=[CH:28][C:27]([CH:26]([C:22]2[C:23]([Cl:25])=[CH:24][C:19]([N:9]3[C:10](=[O:11])[NH:12][CH2:2][CH:1]=[N:8]3)=[CH:20][C:21]=2[Cl:36])[C:34]#[N:35])=[CH:32][CH:31]=1" ]
N#CC1=CC=NC(N2N=CC=C2O)=C1.OCC1=CC=C(Cl)C=C1CCC1=CC=C(F)C=C1
N#CC1=CC=NC(N2N=CC=C2OCC2=CC=C(Cl)C=C2CCC2=CC=C(F)C=C2)=C1
forward_synthesis
dev
[ "[OH:1][C:2]1[N:6]([C:7]2[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=2)[N:5]=[CH:4][CH:3]=1.[Cl:15][C:16]1[CH:21]=[CH:20][C:19]([CH2:22]O)=[C:18]([CH2:24][CH2:25][C:26]2[CH:31]=[CH:30][C:29]([F:32])=[CH:28][CH:27]=2)[CH:17]=1>>[Cl:15][C:16]1[CH:21]=[CH:20][C:19]([CH2:22][O:1][C:2]2[N:6]([C:7]3[CH:12]=[C:11]([C:13]#[N:14])[CH:10]=[CH:9][N:8]=3)[N:5]=[CH:4][CH:3]=2)=[C:18]([CH2:24][CH2:25][C:26]2[CH:27]=[CH:28][C:29]([F:32])=[CH:30][CH:31]=2)[CH:17]=1" ]
C1CCOC1.ClC1=NC=CC=C1Br.NN
NNC1=NC=CC=C1Br
forward_synthesis
dev
[ "[Br:1][C:2]1[C:3](Cl)=[N:4][CH:5]=[CH:6][CH:7]=1.[NH2:9][NH2:10]>C1COCC1>[Br:1][C:2]1[C:3]([NH:9][NH2:10])=[N:4][CH:5]=[CH:6][CH:7]=1" ]
CCO.COC(=O)CSC(=S)C1=CC=CC=C1.NN
NNC(=S)C1=CC=CC=C1
forward_synthesis
dev
[ "COC(=O)C[S:5][C:6](=S)[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.[NH2:15][NH2:16]>C(O)C>[C:6]([NH:15][NH2:16])(=[S:5])[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1" ]
BrC1=CC=CC(Br)=N1.CCOC(C)=O.CN1CCCC1=O.O=C([O-])O.O=C([O-])[O-].OC1=CC=CC=N1.[K+].[Na+]
O=C1C=CC=CN1C1=CC=CC(Br)=N1
forward_synthesis
dev
[ "Br[C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Br:8])[N:3]=1.[OH:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][N:11]=1.C(=O)([O-])[O-].[K+].[K+].C(=O)([O-])O.[Na+]>C(OCC)(=O)C.CN1CCCC1=O>[Br:8][C:4]1[N:3]=[C:2]([N:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C:10]2=[O:9])[CH:7]=[CH:6][CH:5]=1" ]
C1=CC=C(C2CCNCC2)C=C1.CCN(C(C)C)C(C)C.CCO.N#CC1=C(Cl)N=C(NCCO)N=C1NCCO
N#CC1=C(NCCO)N=C(NCCO)N=C1N1CCC(C2=CC=CC=C2)CC1
forward_synthesis
dev
[ "Cl[C:2]1[C:7]([C:8]#[N:9])=[C:6]([NH:10][CH2:11][CH2:12][OH:13])[N:5]=[C:4]([NH:14][CH2:15][CH2:16][OH:17])[N:3]=1.[C:18]1([CH:24]2[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]2)[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.C(N(C(C)C)C(C)C)C>C(O)C>[OH:17][CH2:16][CH2:15][NH:14][C:4]1[N:5]=[C:6]([NH:10][CH2:11][CH2:12][OH:13])[C:7]([C:8]#[N:9])=[C:2]([N:27]2[CH2:28][CH2:29][CH:24]([C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)[CH2:25][CH2:26]2)[N:3]=1" ]
CC(=O)O.NC1=CC=CC(CC2=CC=CC=C2)=N1.[Rh]
N=C1CCCC(CC2=CC=CC=C2)N1
forward_synthesis
dev
[ "[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH2:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[N:3]=1>C(O)(=O)C.[Rh]>[NH:1]=[C:2]1[CH2:7][CH2:6][CH2:5][CH:4]([CH2:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[NH:3]1" ]
CC1=CC=C(SC2=CC=C(Br)C=C2C=O)C=C1.O=S(=O)(OC1=CC=CC=N1)C(F)(F)F
CC1=CC=C(SC2=CC=C(C3=CC=CC=N3)C=C2C=O)C=C1
forward_synthesis
dev
[ "Br[C:2]1[CH:3]=[CH:4][C:5]([S:10][C:11]2[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=2)=[C:6]([CH:9]=1)[CH:7]=[O:8].FC(F)(F)S(O[C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=1)(=O)=O>>[CH3:17][C:14]1[CH:15]=[CH:16][C:11]([S:10][C:5]2[CH:4]=[CH:3][C:2]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=3)=[CH:9][C:6]=2[CH:7]=[O:8])=[CH:12][CH:13]=1" ]
BrB(Br)Br.CCOC(C)=O.COC1=C(F)C=CC(C(NC2=CC=CC3=NC(C)=CC=C23)C(O)(CCl)C(F)(F)F)=C1F.ClCCl.O=C([O-])O.[Na+]
CC1=CC=C2C(NC(C3=CC=C(F)C(O)=C3F)C(O)(CCl)C(F)(F)F)=CC=CC2=N1
forward_synthesis
dev
[ "[Cl:1][CH2:2][C:3]([C:28]([F:31])([F:30])[F:29])([OH:27])[CH:4]([NH:15][C:16]1[CH:25]=[CH:24][CH:23]=[C:22]2[C:17]=1[CH:18]=[CH:19][C:20]([CH3:26])=[N:21]2)[C:5]1[CH:10]=[CH:9][C:8]([F:11])=[C:7]([O:12]C)[C:6]=1[F:14].B(Br)(Br)Br.C(=O)(O)[O-].[Na+].C(OCC)(=O)C>ClCCl>[Cl:1][CH2:2][C:3]([C:28]([F:31])([F:30])[F:29])([OH:27])[CH:4]([NH:15][C:16]1[CH:25]=[CH:24][CH:23]=[C:22]2[C:17]=1[CH:18]=[CH:19][C:20]([CH3:26])=[N:21]2)[C:5]1[CH:10]=[CH:9][C:8]([F:11])=[C:7]([OH:12])[C:6]=1[F:14]" ]
COC(=O)C1=CC(CCC2CNC3=NC(NC(=O)C(C)(C)C)=NC(O)=C3C2)=CN1[Si](C(C)C)(C(C)C)C(C)C.[Na+].[OH-]
NC1=NC(O)=C2CC(CCC3=CNC(C(=O)O)=C3)CNC2=N1
forward_synthesis
dev
[ "C([NH:7][C:8]1[N:9]=[C:10]([OH:39])[C:11]2[CH2:17][CH:16]([CH2:18][CH2:19][C:20]3[CH:21]=[C:22]([C:35]([O:37]C)=[O:36])[N:23]([Si](C(C)C)(C(C)C)C(C)C)[CH:24]=3)[CH2:15][NH:14][C:12]=2[N:13]=1)(=O)C(C)(C)C>[OH-].[Na+]>[NH2:7][C:8]1[N:9]=[C:10]([OH:39])[C:11]2[CH2:17][CH:16]([CH2:18][CH2:19][C:20]3[CH:21]=[C:22]([C:35]([OH:37])=[O:36])[NH:23][CH:24]=3)[CH2:15][NH:14][C:12]=2[N:13]=1" ]
CCOC(=O)N1CCC(C2=CNC3=CC=C(OC)C=C23)CC1.ClCC1=CC=C(Cl)S1
CCOC(=O)N1CCC(C2=CN(CC3=CC=C(Cl)S3)C3=CC=C(OC)C=C23)CC1
forward_synthesis
dev
[ "[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:21][CH3:22])[CH:19]=3)[NH:14][CH:13]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2].[Cl:23][C:24]1[S:25][C:26]([CH2:29]Cl)=[CH:27][CH:28]=1>>[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:21][CH3:22])[CH:19]=3)[N:14]([CH2:29][C:26]3[S:25][C:24]([Cl:23])=[CH:28][CH:27]=3)[CH:13]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2]" ]
C1=CC=C([As](C2=CC=CC=C2)C2=CC=CC=C2)C=C1.CCCC[Sn](CCCC)(CCCC)C1=CC2=NC=NC(Cl)=C2S1.CN(C)C=O.IC1=CN(CCN2CCCC2)N=C1.O=C(/C=C/C1=CC=CC=C1)/C=C/C1=CC=CC=C1.[Cu]I.[Pd]
ClC1=NC=NC2=C1SC(C1=CN(CCN3CCCC3)N=C1)=C2
forward_synthesis
dev
[ "[Cl:1][C:2]1[C:3]2[S:10][C:9]([Sn](CCCC)(CCCC)CCCC)=[CH:8][C:4]=2[N:5]=[CH:6][N:7]=1.I[C:25]1[CH:26]=[N:27][N:28]([CH2:30][CH2:31][N:32]2[CH2:36][CH2:35][CH2:34][CH2:33]2)[CH:29]=1.[As](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>CN(C=O)C.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].[Cu]I>[Cl:1][C:2]1[C:3]2[S:10][C:9]([C:25]3[CH:26]=[N:27][N:28]([CH2:30][CH2:31][N:32]4[CH2:36][CH2:35][CH2:34][CH2:33]4)[CH:29]=3)=[CH:8][C:4]=2[N:5]=[CH:6][N:7]=1" ]
C1=CC=C(P(C2=CC=CC=C2)[C-]2C=CC=C2)C=C1.C1CCOC1.C=CCN([C@@H](C)C(F)(F)F)S(=O)(=O)C1=CC=C(C2=C(C#N)C3=CC=C(C4CC4)C=C3N2C2=NC=CC=N2)N=C1.CC(=O)O[BH-](OC(C)=O)OC(C)=O.ClCCl.Cl[Pd]Cl.[Fe+2].[Na+]
C[C@H](NS(=O)(=O)C1=CC=C(C2=C(C#N)C3=CC=C(C4CC4)C=C3N2C2=NC=CC=N2)N=C1)C(F)(F)F
forward_synthesis
dev
[ "C([N:4]([C@@H:34]([CH3:39])[C:35]([F:38])([F:37])[F:36])[S:5]([C:8]1[CH:9]=[N:10][C:11]([C:14]2[N:15]([C:28]3[N:33]=[CH:32][CH:31]=[CH:30][N:29]=3)[C:16]3[C:21]([C:22]=2[C:23]#[N:24])=[CH:20][CH:19]=[C:18]([CH:25]2[CH2:27][CH2:26]2)[CH:17]=3)=[CH:12][CH:13]=1)(=[O:7])=[O:6])C=C.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].C(Cl)Cl>C1COCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2]>[C:23]([C:22]1[C:21]2[C:16](=[CH:17][C:18]([CH:25]3[CH2:26][CH2:27]3)=[CH:19][CH:20]=2)[N:15]([C:28]2[N:29]=[CH:30][CH:31]=[CH:32][N:33]=2)[C:14]=1[C:11]1[N:10]=[CH:9][C:8]([S:5]([NH:4][C@@H:34]([CH3:39])[C:35]([F:38])([F:37])[F:36])(=[O:7])=[O:6])=[CH:13][CH:12]=1)#[N:24]" ]
CCO.COC(=O)[C@@H]1[C@@H](C2=CC=C(OCCOC3=C(Cl)C=C(C)C=C3Cl)N=C2)C[C@@H]2CC[C@H]1N2C(=O)OC(C)(C)C.[Na+].[OH-]
CC1=CC(Cl)=C(OCCOC2=CC=C([C@H]3C[C@@H]4CC[C@H]([C@@H]3C(=O)O)N4C(=O)OC(C)(C)C)C=N2)C(Cl)=C1
forward_synthesis
dev
[ "[OH-].[Na+].C[O:4][C:5]([C@@H:7]1[C@@H:13]([C:14]2[CH:15]=[N:16][C:17]([O:20][CH2:21][CH2:22][O:23][C:24]3[C:29]([Cl:30])=[CH:28][C:27]([CH3:31])=[CH:26][C:25]=3[Cl:32])=[CH:18][CH:19]=2)[CH2:12][C@H:11]2[N:33]([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[C@@H:8]1[CH2:9][CH2:10]2)=[O:6]>CCO>[C:37]([O:36][C:34]([N:33]1[C@H:11]2[CH2:10][CH2:9][C@@H:8]1[C@H:7]([C:5]([OH:6])=[O:4])[C@@H:13]([C:14]1[CH:15]=[N:16][C:17]([O:20][CH2:21][CH2:22][O:23][C:24]3[C:29]([Cl:30])=[CH:28][C:27]([CH3:31])=[CH:26][C:25]=3[Cl:32])=[CH:18][CH:19]=1)[CH2:12]2)=[O:35])([CH3:40])([CH3:38])[CH3:39]" ]
CC1=C(C)SC(N=C(C2=CC(F)=CC(C(F)(F)F)=C2)C2=CC=C(Cl)C=N2)=N1.CO.C[Si](C)(C)C#N.[Cl-].[Zn+2]
CC1=C(C)SC(NC(C#N)(C2=CC(F)=CC(C(F)(F)F)=C2)C2=CC=C(Cl)C=N2)=N1
forward_synthesis
dev
[ "[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([C:17]2[CH:22]=[C:21]([C:23]([F:26])([F:25])[F:24])[CH:20]=[C:19]([F:27])[CH:18]=2)=[N:9][C:10]2[S:11][C:12]([CH3:16])=[C:13]([CH3:15])[N:14]=2)=[N:6][CH:7]=1.[Si]([C:32]#[N:33])(C)(C)C>CO.[Cl-].[Cl-].[Zn+2]>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([NH:9][C:10]2[S:11][C:12]([CH3:16])=[C:13]([CH3:15])[N:14]=2)([C:17]2[CH:22]=[C:21]([C:23]([F:25])([F:24])[F:26])[CH:20]=[C:19]([F:27])[CH:18]=2)[C:32]#[N:33])=[N:6][CH:7]=1" ]
CC(C)C1=CNC=N1.ClCCCl.ClCCl.O=C([O-])O.O=C1C=C2C3=NC=CC(C4=CC=C(F)N=C4)=C3CCN2C(=O)CN1.[Na+]
CC(C)C1=CN(C2=NCC(=O)N3CCC4=C(C5=CC=C(F)N=C5)C=CN=C4C3=C2)C=N1
forward_synthesis
dev
[ "[F:1][C:2]1[N:7]=[CH:6][C:5]([C:8]2[C:17]3[CH2:16][CH2:15][N:14]4[C:18](=[O:24])[CH2:19][NH:20][C:21](=O)[CH:22]=[C:13]4[C:12]=3[N:11]=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.ClCCCl.[CH:29]([C:32]1[N:33]=[CH:34][NH:35][CH:36]=1)([CH3:31])[CH3:30].C([O-])(O)=O.[Na+]>C(Cl)Cl>[F:1][C:2]1[N:7]=[CH:6][C:5]([C:8]2[C:17]3[CH2:16][CH2:15][N:14]4[C:18](=[O:24])[CH2:19][N:20]=[C:21]([N:35]5[CH:36]=[C:32]([CH:29]([CH3:31])[CH3:30])[N:33]=[CH:34]5)[CH:22]=[C:13]4[C:12]=3[N:11]=[CH:10][CH:9]=2)=[CH:4][CH:3]=1" ]
C=CCC(=O)CC(=O)OCC.CCO.CC[O-].[N-]=[N+]=NC1=CC=C(C(=O)NCC(F)(F)F)C=C1.[Na+]
C/C=C/C1=C(C(=O)O)N=NN1C1=CC=C(C(=O)NCC(F)(F)F)C=C1
forward_synthesis
dev
[ "[N:1]([C:4]1[CH:17]=[CH:16][C:7]([C:8]([NH:10][CH2:11][C:12]([F:15])([F:14])[F:13])=[O:9])=[CH:6][CH:5]=1)=[N+:2]=[N-:3].O=[C:19]([CH2:26][CH:27]=[CH2:28])[CH2:20][C:21]([O:23]CC)=[O:22].[O-]CC.[Na+]>C(O)C>[CH:26](/[C:19]1[N:1]([C:4]2[CH:5]=[CH:6][C:7]([C:8]([NH:10][CH2:11][C:12]([F:14])([F:13])[F:15])=[O:9])=[CH:16][CH:17]=2)[N:2]=[N:3][C:20]=1[C:21]([OH:23])=[O:22])=[CH:27]\\[CH3:28]" ]
CCOC(=O)[C@@H](OC(C)(C)C)C1=C(C)C=C2N=C(C3=CC=C4C(=C3)C(N)=NN4C)SC2=C1C1=CC=C(Cl)C=C1.CCOC(=O)[C@@H](OC(C)(C)C)C1=C(C)C=C2N=C(C3=CC=C4C(Br)=NN(C)C4=C3)SC2=C1C1=CC=C(Cl)C=C1
CCOC(=O)[C@@H](OC(C)(C)C)C1=C(C)C=C2N=C(C3=CC=C4C(=C3)C(Br)=NN4C)SC2=C1C1=CC=C(Cl)C=C1
forward_synthesis
dev
[ "[Br:1]C1C2C(=CC(C3SC4C(C5C=CC(Cl)=CC=5)=C([C@H](OC(C)(C)C)C(OCC)=O)C(C)=CC=4N=3)=CC=2)N(C)N=1.N[C:41]1[C:49]2[C:44](=[CH:45][CH:46]=[C:47]([C:50]3[S:51][C:52]4[C:58]([C:59]5[CH:64]=[CH:63][C:62]([Cl:65])=[CH:61][CH:60]=5)=[C:57]([C@H:66]([O:72][C:73]([CH3:76])([CH3:75])[CH3:74])[C:67]([O:69][CH2:70][CH3:71])=[O:68])[C:56]([CH3:77])=[CH:55][C:53]=4[N:54]=3)[CH:48]=2)[N:43]([CH3:78])[N:42]=1>>[Br:1][C:41]1[C:49]2[C:44](=[CH:45][CH:46]=[C:47]([C:50]3[S:51][C:52]4[C:58]([C:59]5[CH:64]=[CH:63][C:62]([Cl:65])=[CH:61][CH:60]=5)=[C:57]([C@H:66]([O:72][C:73]([CH3:76])([CH3:75])[CH3:74])[C:67]([O:69][CH2:70][CH3:71])=[O:68])[C:56]([CH3:77])=[CH:55][C:53]=4[N:54]=3)[CH:48]=2)[N:43]([CH3:78])[N:42]=1" ]
CC(C)NCC(=O)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1.Cl.[BH4-].[Na+]
CC(C)NCC(O)C1=CC(Cl)=C(N)C(C(F)(F)F)=C1
forward_synthesis
dev
[ "Cl.Cl.[NH2:3][C:4]1[C:9]([C:10]([F:13])([F:12])[F:11])=[CH:8][C:7]([C:14](=[O:20])[CH2:15][NH:16][CH:17]([CH3:19])[CH3:18])=[CH:6][C:5]=1[Cl:21].[BH4-].[Na+]>>[NH2:3][C:4]1[C:9]([C:10]([F:11])([F:12])[F:13])=[CH:8][C:7]([CH:14]([OH:20])[CH2:15][NH:16][CH:17]([CH3:18])[CH3:19])=[CH:6][C:5]=1[Cl:21]" ]
CC1=C(C2=CN3C=CC(C(=O)O)=CC3=N2)C(C2=CC=CC=C2)=NO1.NCCN1CCOCC1
CC1=C(C2=CN3C=CC(C(=O)NCCN4CCOCC4)=CC3=N2)C(C2=CC=CC=C2)=NO1
forward_synthesis
dev
[ "[CH3:1][C:2]1[O:6][N:5]=[C:4]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[C:3]=1[C:13]1[N:14]=[C:15]2[CH:20]=[C:19]([C:21](O)=[O:22])[CH:18]=[CH:17][N:16]2[CH:24]=1.[NH2:25][CH2:26][CH2:27][N:28]1[CH2:33][CH2:32][O:31][CH2:30][CH2:29]1>>[N:28]1([CH2:27][CH2:26][NH:25][C:21]([C:19]2[CH:18]=[CH:17][N:16]3[CH:24]=[C:13]([C:3]4[C:4]([C:7]5[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=5)=[N:5][O:6][C:2]=4[CH3:1])[N:14]=[C:15]3[CH:20]=2)=[O:22])[CH2:33][CH2:32][O:31][CH2:30][CH2:29]1" ]
CC(C)(C)OC(=O)N1CC2C[C@@]2(COCC2=CC(C(F)(F)F)=CC(C(F)(F)F)=C2)[C@@H]1C1=CC=CC=C1.ClCCl.O=C(O)C(F)(F)F.O=C([O-])O.[Na+].[OH-]
FC(F)(F)C1=CC(COC[C@@]23CC2CN[C@H]3C2=CC=CC=C2)=CC(C(F)(F)F)=C1
forward_synthesis
dev
[ "C(OC([N:8]1[CH2:13][CH:12]2[C@@:10]([CH2:14][O:15][CH2:16][C:17]3[CH:22]=[C:21]([C:23]([F:26])([F:25])[F:24])[CH:20]=[C:19]([C:27]([F:30])([F:29])[F:28])[CH:18]=3)([CH2:11]2)[C@@H:9]1[C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)=O)(C)(C)C.FC(F)(F)C(O)=O.[OH-].[Na+].C(=O)(O)[O-].[Na+]>C(Cl)Cl>[F:29][C:27]([F:28])([F:30])[C:19]1[CH:18]=[C:17]([CH:22]=[C:21]([C:23]([F:26])([F:25])[F:24])[CH:20]=1)[CH2:16][O:15][CH2:14][C@@:10]12[CH2:11][CH:12]1[CH2:13][NH:8][C@H:9]2[C:31]1[CH:32]=[CH:33][CH:34]=[CH:35][CH:36]=1" ]
CC(C)(C)OC(=O)N[C@@H](COCC1=CC=CC=C1)C(=O)O.CC(C)OC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(N)=O.O=C(O)C(F)(F)F
CC(C)OC(=O)CC[C@@H](NC(=O)[C@H](COCC1=CC=CC=C1)NC(=O)OC(C)(C)C)C(N)=O
forward_synthesis
dev
[ "C(O[C:6]([NH:8][C@@H:9]([C:18](=[O:20])[NH2:19])[CH2:10][CH2:11][C:12]([O:14][CH:15]([CH3:17])[CH3:16])=[O:13])=[O:7])(C)(C)C.FC(F)(F)C(O)=O.[C:28]([O:32][C:33]([NH:35][C@H:36](C(O)=O)[CH2:37][O:38][CH2:39][C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][CH:41]=1)=[O:34])([CH3:31])([CH3:30])[CH3:29]>>[C:28]([O:32][C:33]([NH:35][C@H:36]([C:6]([NH:8][C@@H:9]([C:18](=[O:20])[NH2:19])[CH2:10][CH2:11][C:12]([O:14][CH:15]([CH3:16])[CH3:17])=[O:13])=[O:7])[CH2:37][O:38][CH2:39][C:40]1[CH:41]=[CH:42][CH:43]=[CH:44][CH:45]=1)=[O:34])([CH3:31])([CH3:29])[CH3:30]" ]
C1COCCO1.CN1C(C2=CC=NC(/C=C/C3=CC=CC(Cl)=C3)=N2)=CC2=C1CCN(C(=O)OC(C)(C)C)C2=O.Cl
CN1C(C2=CC=NC(/C=C/C3=CC=CC(Cl)=C3)=N2)=CC2=C1CCNC2=O
forward_synthesis
dev
[ "C(OC([N:8]1[CH2:13][CH2:12][C:11]2[N:14]([CH3:32])[C:15]([C:17]3[CH:22]=[CH:21][N:20]=[C:19](/[CH:23]=[CH:24]/[C:25]4[CH:30]=[CH:29][CH:28]=[C:27]([Cl:31])[CH:26]=4)[N:18]=3)=[CH:16][C:10]=2[C:9]1=[O:33])=O)(C)(C)C>Cl.O1CCOCC1>[Cl:31][C:27]1[CH:26]=[C:25](/[CH:24]=[CH:23]/[C:19]2[N:18]=[C:17]([C:15]3[N:14]([CH3:32])[C:11]4[CH2:12][CH2:13][NH:8][C:9](=[O:33])[C:10]=4[CH:16]=3)[CH:22]=[CH:21][N:20]=2)[CH:30]=[CH:29][CH:28]=1" ]
C1CCOC1.CCOC(=O)C1=CC=C([N+](=O)[O-])C(CBr)=C1.O=CC1=CC=CN1.[H-].[Na+]
CCOC(=O)C1=CC=C([N+](=O)[O-])C(CN2C=CC=C2C=O)=C1
forward_synthesis
dev
[ "[H-].[Na+].[NH:3]1[CH:7]=[CH:6][CH:5]=[C:4]1[CH:8]=[O:9].[N+:10]([C:13]1[CH:23]=[CH:22][C:16]([C:17]([O:19][CH2:20][CH3:21])=[O:18])=[CH:15][C:14]=1[CH2:24]Br)([O-:12])=[O:11]>O1CCCC1>[N+:10]([C:13]1[CH:23]=[CH:22][C:16]([C:17]([O:19][CH2:20][CH3:21])=[O:18])=[CH:15][C:14]=1[CH2:24][N:3]1[CH:7]=[CH:6][CH:5]=[C:4]1[CH:8]=[O:9])([O-:12])=[O:11]" ]
CC(=O)O.CC(=O)O[BH-](OC(C)=O)OC(C)=O.COC1=CC=C(CN(C(=O)OC(C)(C)C)C2=CC=C(N)C(CN)=N2)C(OC)=C1.ClCCCl.O=C([O-])O.O=CC1=CSC=N1.[Na+]
COC1=CC=C(CN(C(=O)OC(C)(C)C)C2=CC=C(N)C(CNCC3=CSC=N3)=N2)C(OC)=C1
forward_synthesis
dev
[ "[C:1]([O:5][C:6](=[O:28])[N:7]([C:19]1[CH:24]=[CH:23][C:22]([NH2:25])=[C:21]([CH2:26][NH2:27])[N:20]=1)[CH2:8][C:9]1[CH:14]=[CH:13][C:12]([O:15][CH3:16])=[CH:11][C:10]=1[O:17][CH3:18])([CH3:4])([CH3:3])[CH3:2].[S:29]1[CH:33]=[C:32]([CH:34]=O)[N:31]=[CH:30]1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C([O-])(O)=O.[Na+]>ClCCCl>[C:1]([O:5][C:6](=[O:28])[N:7]([C:19]1[CH:24]=[CH:23][C:22]([NH2:25])=[C:21]([CH2:26][NH:27][CH2:34][C:32]2[N:31]=[CH:30][S:29][CH:33]=2)[N:20]=1)[CH2:8][C:9]1[CH:14]=[CH:13][C:12]([O:15][CH3:16])=[CH:11][C:10]=1[O:17][CH3:18])([CH3:4])([CH3:2])[CH3:3]" ]
CN(C)C=O.CN1C2=C(CCCC2)C2=CC(C3=CC=C(OCC#N)C=C3)=CC=C21.[Cl-].[N-]=[N+]=[N-].[NH4+].[Na+]
CN1C2=C(CCCC2)C2=CC(C3=CC=C(OCC4=NN=NN4)C=C3)=CC=C21
forward_synthesis
dev
[ "[CH3:1][N:2]1[C:14]2[CH:13]=[CH:12][C:11]([C:15]3[CH:24]=[CH:23][C:18]([O:19][CH2:20][C:21]#[N:22])=[CH:17][CH:16]=3)=[CH:10][C:9]=2[C:8]2[CH2:7][CH2:6][CH2:5][CH2:4][C:3]1=2.[N-:25]=[N+:26]=[N-:27].[Na+].[NH4+].[Cl-]>CN(C=O)C>[CH3:1][N:2]1[C:3]2[CH2:4][CH2:5][CH2:6][CH2:7][C:8]=2[C:9]2[C:14]1=[CH:13][CH:12]=[C:11]([C:15]1[CH:16]=[CH:17][C:18]([O:19][CH2:20][C:21]3[NH:27][N:26]=[N:25][N:22]=3)=[CH:23][CH:24]=1)[CH:10]=2" ]
CC1=CC(C(C)(C)C)=CC(O)=C1CNC(=O)CCl.CCO.Cl
CC1=CC(C(C)(C)C)=CC(O)=C1CN
forward_synthesis
dev
[ "[C:1]([C:5]1[CH:16]=[C:15]([CH3:17])[C:8]([CH2:9][NH:10]C(=O)CCl)=[C:7]([OH:18])[CH:6]=1)([CH3:4])([CH3:3])[CH3:2].Cl>C(O)C>[NH2:10][CH2:9][C:8]1[C:15]([CH3:17])=[CH:16][C:5]([C:1]([CH3:3])([CH3:2])[CH3:4])=[CH:6][C:7]=1[OH:18]" ]
ClC1=CC=C(N2C=NC3=CC=C(Br)C=C32)C=C1.OB(O)C1=CC=NN1C1=CC=C(Cl)C=C1
ClC1=CC=C(N2N=CC=C2C2=CC=C3N=CN(C4=CC=C(Cl)C=C4)C3=C2)C=C1
forward_synthesis
dev
[ "Br[C:2]1[CH:3]=[CH:4][C:5]2[N:9]=[CH:8][N:7]([C:10]3[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][CH:11]=3)[C:6]=2[CH:17]=1.[Cl:18][C:19]1[CH:24]=[CH:23][C:22]([N:25]2[C:29](B(O)O)=[CH:28][CH:27]=[N:26]2)=[CH:21][CH:20]=1>>[Cl:16][C:13]1[CH:14]=[CH:15][C:10]([N:7]2[C:6]3[CH:17]=[C:2]([C:29]4[N:25]([C:22]5[CH:23]=[CH:24][C:19]([Cl:18])=[CH:20][CH:21]=5)[N:26]=[CH:27][CH:28]=4)[CH:3]=[CH:4][C:5]=3[N:9]=[CH:8]2)=[CH:11][CH:12]=1" ]
C1=CNC=N1.CC#N.O=C(CBr)C1=NC=CS1
O=C(CN1C=CN=C1)C1=NC=CS1
forward_synthesis
dev
[ "Br[CH2:2][C:3]([C:5]1[S:6][CH:7]=[CH:8][N:9]=1)=[O:4].[NH:10]1[CH:14]=[CH:13][N:12]=[CH:11]1>CC#N>[N:10]1([CH2:2][C:3]([C:5]2[S:6][CH:7]=[CH:8][N:9]=2)=[O:4])[CH:14]=[CH:13][N:12]=[CH:11]1", "Br[CH2:2][C:3]([C:5]1[S:6][CH:7]=[CH:8][N:9]=1)=[O:4].[NH:10]1[CH:14]=[CH:13][N:12]=[CH:11]1>C(#N)C>[N:10]1([CH2:2][C:3]([C:5]2[S:6][CH:7]=[CH:8][N:9]=2)=[O:4])[CH:14]=[CH:13][N:12]=[CH:11]1" ]
CC1=CC=C2C=CC=CC2=N1.N.O.O=C=O.O=S(=O)(O)O.O=[N+]([O-])O.O=[N+]([O-])[O-].[K+].[Na+].[OH-]
CC1=CC=C2C([N+](=O)[O-])=CC=CC2=N1
forward_synthesis
dev
[ "[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.[N+:12]([O-])([OH:14])=[O:13].C(=O)=O.[N+]([O-])([O-])=O.[N+]([O-])([O-])=O.[K+].[OH-].[Na+].O.N>S(=O)(=O)(O)O>[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][C:8]=2[N+:12]([O-:14])=[O:13])[N:3]=1" ]
CC(=O)O.COC(=O)COC1=NC(Cl)=CC=C1OC1=CC(N2C(=O)C=C(C(F)(F)F)N(C)C2=O)=C(F)C=C1[N+](=O)[O-].O.[Fe]
COC(=O)COC1=NC(Cl)=CC=C1OC1=CC(N2C(=O)C=C(C(F)(F)F)N(C)C2=O)=C(F)C=C1N
forward_synthesis
dev
[ "O.[F:2][C:3]1[C:22]([N:23]2[C:28](=[O:29])[CH:27]=[C:26]([C:30]([F:33])([F:32])[F:31])[N:25]([CH3:34])[C:24]2=[O:35])=[CH:21][C:6]([O:7][C:8]2[C:9]([O:15][CH2:16][C:17]([O:19][CH3:20])=[O:18])=[N:10][C:11]([Cl:14])=[CH:12][CH:13]=2)=[C:5]([N+:36]([O-])=O)[CH:4]=1>C(O)(=O)C.[Fe]>[NH2:36][C:5]1[CH:4]=[C:3]([F:2])[C:22]([N:23]2[C:28](=[O:29])[CH:27]=[C:26]([C:30]([F:31])([F:33])[F:32])[N:25]([CH3:34])[C:24]2=[O:35])=[CH:21][C:6]=1[O:7][C:8]1[C:9]([O:15][CH2:16][C:17]([O:19][CH3:20])=[O:18])=[N:10][C:11]([Cl:14])=[CH:12][CH:13]=1" ]
C1=CC=CC=C1.CNC(N)=O.COC1=CC=C(CC(N)=O)C=C1OC
CNC(=O)N1C=CC(C)(C)C=C1
forward_synthesis
dev
[ "[CH3:1][NH:2][C:3]([NH2:5])=[O:4].COC1[CH:9]=[C:10]([CH2:16][C:17](N)=O)[CH:11]=[CH:12]C=1OC.[CH:20]1C=CC=CC=1>>[CH3:1][NH:2][C:3]([N:5]1[CH:12]=[CH:11][C:10]([CH3:9])([CH3:20])[CH:16]=[CH:17]1)=[O:4]" ]
CC(C)(C)O.CC(C)C1=C2C(=NC(CC3=CC=C(N)C=C3)=NC2=O)N(C2=C(Cl)C=C(Cl)C=C2Cl)N1.CCN(CC)CC.Cl.ClCCl.O=C=NS(=O)(=O)Cl
CC(C)C1=C2C(=NC(CC3=CC=C(NS(=O)(=O)NC(=O)OC(C)(C)C)C=C3)=NC2=O)N(C2=C(Cl)C=C(Cl)C=C2Cl)N1
forward_synthesis
dev
[ "Cl[S:2]([N:5]=[C:6]=[O:7])(=[O:4])=[O:3].[Cl:8][C:9]1[CH:14]=[C:13]([Cl:15])[CH:12]=[C:11]([Cl:16])[C:10]=1[N:17]1[C:21]2=[N:22][C:23]([CH2:27][C:28]3[CH:33]=[CH:32][C:31]([NH2:34])=[CH:30][CH:29]=3)=[N:24][C:25](=[O:26])[C:20]2=[C:19]([CH:35]([CH3:37])[CH3:36])[NH:18]1.CCN(CC)CC.Cl.[CH3:46][C:47]([OH:50])([CH3:49])[CH3:48]>C(Cl)Cl>[Cl:8][C:9]1[CH:14]=[C:13]([Cl:15])[CH:12]=[C:11]([Cl:16])[C:10]=1[N:17]1[C:21]2=[N:22][C:23]([CH2:27][C:28]3[CH:33]=[CH:32][C:31]([NH:34][S:2]([NH:5][C:6]([O:50][C:47]([CH3:49])([CH3:48])[CH3:46])=[O:7])(=[O:4])=[O:3])=[CH:30][CH:29]=3)=[N:24][C:25](=[O:26])[C:20]2=[C:19]([CH:35]([CH3:37])[CH3:36])[NH:18]1" ]
C1CCOC1.COC(=O)C1=CC=CC=C1NC(=O)N[C@H]1COC(C)(C)O[C@H]1C1=CC=CC=C1.[Li+].[OH-]
CC1(C)OC[C@H](NC(=O)NC2=CC=CC=C2C(=O)O)[C@H](C2=CC=CC=C2)O1
forward_synthesis
dev
[ "C[O:2][C:3](=[O:28])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][C:11]([NH:13][C@H:14]1[CH2:19][O:18][C:17]([CH3:21])([CH3:20])[O:16][C@H:15]1[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:12].[OH-].[Li+]>C1COCC1>[CH3:20][C:17]1([CH3:21])[O:16][C@@H:15]([C:22]2[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=2)[C@@H:14]([NH:13][C:11](=[O:12])[NH:10][C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[C:3]([OH:28])=[O:2])[CH2:19][O:18]1" ]
CCOC(C)=O.COC1CC(C2(OC)CC2)N(C(=O)OCC2=CC=CC=C2)C1.[H][H].[Pd]
COC1CNC(C2(OC)CC2)C1
forward_synthesis
dev
[ "[CH3:1][O:2][CH:3]1[CH2:7][N:6](C(OCC2C=CC=CC=2)=O)[CH:5]([C:18]2([O:21][CH3:22])[CH2:20][CH2:19]2)[CH2:4]1.[H][H]>C(OCC)(=O)C.[Pd]>[CH3:1][O:2][CH:3]1[CH2:7][NH:6][CH:5]([C:18]2([O:21][CH3:22])[CH2:20][CH2:19]2)[CH2:4]1" ]
CC#N.COC[C@H](C)OC1=CC(O)=CC(C(=O)NC2=NN(C)C=C2)=C1.O=C(C1=CC=C(Cl)N=C1)N1CCC1.O=C([O-])[O-].[K+]
COC[C@H](C)OC1=CC(OC2=CC=C(C(=O)N3CCC3)C=N2)=CC(C(=O)NC2=NN(C)C=C2)=C1
forward_synthesis
dev
[ "C(=O)([O-])[O-].[K+].[K+].[OH:7][C:8]1[CH:9]=[C:10]([CH:20]=[C:21]([O:23][C@@H:24]([CH3:28])[CH2:25][O:26][CH3:27])[CH:22]=1)[C:11]([NH:13][C:14]1[CH:18]=[CH:17][N:16]([CH3:19])[N:15]=1)=[O:12].[N:29]1([C:33]([C:35]2[CH:36]=[CH:37][C:38](Cl)=[N:39][CH:40]=2)=[O:34])[CH2:32][CH2:31][CH2:30]1>C(#N)C>[N:29]1([C:33]([C:35]2[CH:36]=[CH:37][C:38]([O:7][C:8]3[CH:9]=[C:10]([CH:20]=[C:21]([O:23][C@@H:24]([CH3:28])[CH2:25][O:26][CH3:27])[CH:22]=3)[C:11]([NH:13][C:14]3[CH:18]=[CH:17][N:16]([CH3:19])[N:15]=3)=[O:12])=[N:39][CH:40]=2)=[O:34])[CH2:32][CH2:31][CH2:30]1" ]
CCN(CC)CC.COC(=O)CC1=CC=CC(OC2=CC=C(Br)C=C2CNCC2=CC=CC=C2)=C1.COC(=O)Cl.ClCCl
COC(=O)CC1=CC=CC(OC2=CC=C(Br)C=C2CN(CC2=CC=CC=C2)C(=O)OC)=C1
forward_synthesis
dev
[ "[CH3:1][O:2][C:3](=[O:28])[CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([O:11][C:12]2[CH:17]=[CH:16][C:15]([Br:18])=[CH:14][C:13]=2[CH2:19][NH:20][CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[CH:6]=1.Cl[C:30]([O:32][CH3:33])=[O:31].C(N(CC)CC)C>C(Cl)Cl>[CH3:1][O:2][C:3](=[O:28])[CH2:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([O:11][C:12]2[CH:17]=[CH:16][C:15]([Br:18])=[CH:14][C:13]=2[CH2:19][N:20]([CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[C:30]([O:32][CH3:33])=[O:31])[CH:6]=1" ]
CC1=CC=C(S(=O)(=O)O)C=C1.CC1=CC=CC=C1.N#CCC#N.NCC1=CC=CO1.O.O=C(C1=CC=CO1)C(O)C1=CC=CO1
N#CC1=C(N)N(CC2=CC=CO2)C(C2=CC=CO2)=C1C1=CC=CO1
forward_synthesis
dev
[ "[CH:1]1[CH:5]=[C:4]([CH:6](O)[C:7]([C:9]2[O:13][CH:12]=[CH:11][CH:10]=2)=O)[O:3][CH:2]=1.[CH2:15]([NH2:21])[C:16]1[O:20][CH:19]=[CH:18][CH:17]=1.C1(C)C=CC(S(O)(=O)=O)=CC=1.[C:33](#[N:37])[CH2:34][C:35]#[N:36]>C1(C)C=CC=CC=1.O>[NH2:37][C:33]1[N:21]([CH2:15][C:16]2[O:20][CH:19]=[CH:18][CH:17]=2)[C:7]([C:9]2[O:13][CH:12]=[CH:11][CH:10]=2)=[C:6]([C:4]2[O:3][CH:2]=[CH:1][CH:5]=2)[C:34]=1[C:35]#[N:36]" ]
CC1=CC=C([C@H](C)N)C=C1.CCOC(C)=O.CN1CCOCC1.C[C@H]1C(=O)OC(=O)N1C(=O)C1=CC=CC=C1.Cl
CC1=CC=C([C@H](C)NC(=O)[C@H](C)NC(=O)C2=CC=CC=C2)C=C1
forward_synthesis
dev
[ "[C:1]([N:9]1[C@@H:13]([CH3:14])[C:12](=[O:15])OC1=O)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:17]1([CH3:26])[CH:22]=[CH:21][C:20]([C@@H:23]([NH2:25])[CH3:24])=[CH:19][CH:18]=1.CN1CCOCC1.Cl>C(OCC)(=O)C>[C:17]1([CH3:26])[CH:22]=[CH:21][C:20]([C@@H:23]([NH:25][C:12](=[O:15])[C@H:13]([CH3:14])[NH:9][C:1](=[O:8])[C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)[CH3:24])=[CH:19][CH:18]=1" ]
CCO.Cl.O=C(O)C1=CC=C2NC=C(CCCCN3CC=C(C4=CC=CC=C4)CC3)C2=C1
CCOC(=O)C1=CC=C2NC=C(CCCCN3CC=C(C4=CC=CC=C4)CC3)C2=C1
forward_synthesis
dev
[ "Cl.[C:2]1([C:8]2[CH2:9][CH2:10][N:11]([CH2:14][CH2:15][CH2:16][CH2:17][C:18]3[C:26]4[C:21](=[CH:22][CH:23]=[C:24]([C:27]([OH:29])=[O:28])[CH:25]=4)[NH:20][CH:19]=3)[CH2:12][CH:13]=2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:30](O)[CH3:31]>>[C:2]1([C:8]2[CH2:13][CH2:12][N:11]([CH2:14][CH2:15][CH2:16][CH2:17][C:18]3[C:26]4[C:21](=[CH:22][CH:23]=[C:24]([C:27]([O:29][CH2:30][CH3:31])=[O:28])[CH:25]=4)[NH:20][CH:19]=3)[CH2:10][CH:9]=2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1" ]
CC(C)=O.COCCOC1=CC=C(C2=CC=CC=C2C=O)C=C1.O.O=S(=O)(O)O.O=[Cr](=O)=O.[Cr+6].[O-2]
COCCOC1=CC=C(C2=CC=CC=C2C(=O)O)C=C1
forward_synthesis
dev
[ "[CH3:1][O:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([C:12]2[C:13]([CH:18]=[O:19])=[CH:14][CH:15]=[CH:16][CH:17]=2)=[CH:8][CH:7]=1.CC(C)=[O:22].OS(O)(=O)=O.O=[Cr](=O)=O.S(=O)(=O)(O)O>CC(C)=O.O.[O-2].[O-2].[O-2].[Cr+6]>[CH3:1][O:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[CH:10][C:9]([C:12]2[C:13]([C:18]([OH:22])=[O:19])=[CH:14][CH:15]=[CH:16][CH:17]=2)=[CH:8][CH:7]=1" ]
CC1=CC(C)=C(S(=O)(=O)NO)C(C)=C1.NC1=CC(C(=O)C2=CC=C(F)C=C2)=CC(N)=N1.O=CC1=NC=CS1
NC1=CC(C(=O)C2=CC=C(F)C=C2)=CC2=NC(C3=NC=CS3)=NN12
forward_synthesis
dev
[ "[NH2:1][C:2]1[CH:7]=[C:6]([C:8]([C:10]2[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=2)=[O:9])[CH:5]=[C:4]([NH2:17])[N:3]=1.C1(C)C=C(C)C=C(C)C=1S([NH:29]O)(=O)=O.[S:32]1[CH:36]=[CH:35][N:34]=[C:33]1[CH:37]=O>>[NH2:17][C:4]1[N:3]2[N:29]=[C:37]([C:33]3[S:32][CH:36]=[CH:35][N:34]=3)[N:1]=[C:2]2[CH:7]=[C:6]([C:8]([C:10]2[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=2)=[O:9])[CH:5]=1" ]
C1=C(C2=CNC3=CC=CC=C23)CCNC1.CC(C)=O.O.O=C([O-])[O-].O=C1N(CCCCl)N=C2C=CC=CN12.[I-].[K+]
O=C1N(CCCN2CC=C(C3=CNC4=CC=CC=C34)CC2)N=C2C=CC=CN12
forward_synthesis
dev
[ "Cl[CH2:2][CH2:3][CH2:4][N:5]1[C:13](=[O:14])[N:8]2[CH:9]=[CH:10][CH:11]=[CH:12][C:7]2=[N:6]1.[NH:15]1[CH2:20][CH:19]=[C:18]([C:21]2[C:29]3[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=3)[NH:23][CH:22]=2)[CH2:17][CH2:16]1.[I-].[K+].C(=O)([O-])[O-].[K+].[K+]>O.CC(C)=O>[NH:23]1[C:24]2[C:29](=[CH:28][CH:27]=[CH:26][CH:25]=2)[C:21]([C:18]2[CH2:19][CH2:20][N:15]([CH2:2][CH2:3][CH2:4][N:5]3[C:13](=[O:14])[N:8]4[CH:9]=[CH:10][CH:11]=[CH:12][C:7]4=[N:6]3)[CH2:16][CH:17]=2)=[CH:22]1" ]
CCN(C(C)C)C(C)C.CN(C)C1=NC(NC2CCN(CC3=CC=CC=C3)CC2)=NC2=CC=CC=C12.CO.ClCCl.O=S(=O)(Cl)C1=CC=C(Br)C=C1OC(F)(F)F.[OH-].[Pd+2]
CN(C)C1=NC(NC2CCN(S(=O)(=O)C3=CC=C(Br)C=C3OC(F)(F)F)CC2)=NC2=CC=CC=C12
forward_synthesis
dev
[ "C([N:8]1[CH2:13][CH2:12][CH:11]([NH:14][C:15]2[N:24]=[C:23]([N:25]([CH3:27])[CH3:26])[C:22]3[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=3)[N:16]=2)[CH2:10][CH2:9]1)C1C=CC=CC=1.C(N(C(C)C)CC)(C)C.[Br:37][C:38]1[CH:43]=[CH:42][C:41]([S:44](Cl)(=[O:46])=[O:45])=[C:40]([O:48][C:49]([F:52])([F:51])[F:50])[CH:39]=1>CO.C(Cl)Cl.[OH-].[OH-].[Pd+2]>[Br:37][C:38]1[CH:43]=[CH:42][C:41]([S:44]([N:8]2[CH2:9][CH2:10][CH:11]([NH:14][C:15]3[N:24]=[C:23]([N:25]([CH3:26])[CH3:27])[C:22]4[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=4)[N:16]=3)[CH2:12][CH2:13]2)(=[O:46])=[O:45])=[C:40]([O:48][C:49]([F:51])([F:50])[F:52])[CH:39]=1" ]
C1=CC=C2NC=CC2=C1.CC1=CC=CC(I)=C1
CC1=CC=CC(N2C=CC3=CC=CC=C32)=C1
forward_synthesis
dev
[ "[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH:3]=[CH:2]1.I[C:11]1[CH:16]=[CH:15][CH:14]=[C:13]([CH3:17])[CH:12]=1>>[CH3:17][C:13]1[CH:12]=[C:11]([N:1]2[C:9]3[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=3)[CH:3]=[CH:2]2)[CH:16]=[CH:15][CH:14]=1" ]
CC(C)(C)O.N#CC1=CC=CN=C1N1CCC(C2=NN=C(CN3CCOCC3)N2CC2=CC=CC=C2)CC1.[K+].[OH-]
NC(=O)C1=CC=CN=C1N1CCC(C2=NN=C(CN3CCOCC3)N2CC2=CC=CC=C2)CC1
forward_synthesis
dev
[ "[OH-:1].[K+].[CH2:3]([N:10]1[C:14]([CH2:15][N:16]2[CH2:21][CH2:20][O:19][CH2:18][CH2:17]2)=[N:13][N:12]=[C:11]1[CH:22]1[CH2:27][CH2:26][N:25]([C:28]2[C:33]([C:34]#[N:35])=[CH:32][CH:31]=[CH:30][N:29]=2)[CH2:24][CH2:23]1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1>CC(O)(C)C>[CH2:3]([N:10]1[C:14]([CH2:15][N:16]2[CH2:21][CH2:20][O:19][CH2:18][CH2:17]2)=[N:13][N:12]=[C:11]1[CH:22]1[CH2:23][CH2:24][N:25]([C:28]2[C:33]([C:34]([NH2:35])=[O:1])=[CH:32][CH:31]=[CH:30][N:29]=2)[CH2:26][CH2:27]1)[C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1" ]
COC(=O)C1=C(C2=CC=CC(C(=O)OC(C)(C)C)=C2)OC=N1.N#N.O=C(O)C(F)(F)F
COC(=O)C1=C(C2=CC=CC(C(=O)O)=C2)OC=N1
forward_synthesis
dev
[ "N#N.[CH3:3][O:4][C:5]([C:7]1[N:8]=[CH:9][O:10][C:11]=1[C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([C:18]([O:20]C(C)(C)C)=[O:19])[CH:13]=1)=[O:6]>C(O)(C(F)(F)F)=O>[CH3:3][O:4][C:5]([C:7]1[N:8]=[CH:9][O:10][C:11]=1[C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([C:18]([OH:20])=[O:19])[CH:13]=1)=[O:6]" ]
C1CO1.ClCCOP(OCCCl)OCCCl
O=P(OCCCl)(OCCCl)OCCCl
forward_synthesis
dev
[ "[P:1]([O:10][CH2:11][CH2:12][Cl:13])([O:6][CH2:7][CH2:8][Cl:9])[O:2][CH2:3][CH2:4][Cl:5].C1[O:16]C1>>[P:1]([O:10][CH2:11][CH2:12][Cl:13])([O:6][CH2:7][CH2:8][Cl:9])([O:2][CH2:3][CH2:4][Cl:5])=[O:16]" ]
CC1(C)CC(=O)C2=CC=C(OS(=O)(=O)C(F)(F)F)C=C21.CC1=NOC(C)=C1B(O)O
CC1=NOC(C)=C1C1=CC=C2C(=O)CC(C)(C)C2=C1
forward_synthesis
dev
[ "[CH3:1][C:2]1([CH3:20])[C:10]2[C:5](=[CH:6][CH:7]=[C:8](OS(C(F)(F)F)(=O)=O)[CH:9]=2)[C:4](=[O:19])[CH2:3]1.[CH3:21][C:22]1[C:26](B(O)O)=[C:25]([CH3:30])[O:24][N:23]=1>>[CH3:21][C:22]1[C:26]([C:8]2[CH:9]=[C:10]3[C:5](=[CH:6][CH:7]=2)[C:4](=[O:19])[CH2:3][C:2]3([CH3:20])[CH3:1])=[C:25]([CH3:30])[O:24][N:23]=1" ]
CC(C)(C)OC(=O)NCC1CN(C2=CC=C(N3C=CC(=O)CC3)C=C2)C(=O)O1.ClCCCl.O=C(O)C(F)(F)F
Cl.NCC1CN(C2=CC=C(N3C=CC(=O)CC3)C=C2)C(=O)O1
forward_synthesis
dev
[ "C(OC(=O)[NH:7][CH2:8][CH:9]1[O:13][C:12](=[O:14])[N:11]([C:15]2[CH:20]=[CH:19][C:18]([N:21]3[CH:26]=[CH:25][C:24](=[O:27])[CH2:23][CH2:22]3)=[CH:17][CH:16]=2)[CH2:10]1)(C)(C)C.C(O)(C(F)(F)F)=O.[Cl:36]CCCl>>[ClH:36].[NH2:7][CH2:8][CH:9]1[O:13][C:12](=[O:14])[N:11]([C:15]2[CH:16]=[CH:17][C:18]([N:21]3[CH:22]=[CH:23][C:24](=[O:27])[CH2:25][CH2:26]3)=[CH:19][CH:20]=2)[CH2:10]1" ]
C1CCOC1.CCCCCC.COC(=O)CC(C)=O.O=CC1=CC=CC(Cl)=C1.[H-].[Li]CCCC.[Na+]
O=C1C=C(O)CC(C2=CC=CC(Cl)=C2)O1
forward_synthesis
dev
[ "[C:1]([O:7][CH3:8])(=[O:6])[CH2:2][C:3]([CH3:5])=[O:4].[H-].[Na+].C([Li])CCC.[Cl:16][C:17]1[CH:18]=[C:19]([CH:22]=[CH:23][CH:24]=1)C=O>CCCCCC.O1CCCC1>[Cl:16][C:17]1[CH:24]=[C:23]([CH:8]2[O:7][C:1](=[O:6])[CH:2]=[C:3]([OH:4])[CH2:5]2)[CH:22]=[CH:19][CH:18]=1" ]
C1CCOC1.CC(=O)OC1CCC2=C1N=CC(NC(=O)C1=CC=C(F)C(C3=C(F)C=CC=C3F)=N1)=C2N1CCC[C@H](NC(=O)OC(C)(C)C)C1.CO.[Na+].[OH-]
CC(C)(C)OC(=O)N[C@H]1CCCN(C2=C3CCC(O)C3=NC=C2NC(=O)C2=CC=C(F)C(C3=C(F)C=CC=C3F)=N2)C1
forward_synthesis
dev
[ "C([O:4][CH:5]1[C:9]2=[N:10][CH:11]=[C:12]([NH:28][C:29]([C:31]3[CH:36]=[CH:35][C:34]([F:37])=[C:33]([C:38]4[C:43]([F:44])=[CH:42][CH:41]=[CH:40][C:39]=4[F:45])[N:32]=3)=[O:30])[C:13]([N:14]3[CH2:19][CH2:18][CH2:17][C@H:16]([NH:20][C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:15]3)=[C:8]2[CH2:7][CH2:6]1)(=O)C.CO.[OH-].[Na+]>C1COCC1>[F:44][C:43]1[CH:42]=[CH:41][CH:40]=[C:39]([F:45])[C:38]=1[C:33]1[N:32]=[C:31]([C:29]([NH:28][C:12]2[C:13]([N:14]3[CH2:19][CH2:18][CH2:17][C@H:16]([NH:20][C:21](=[O:22])[O:23][C:24]([CH3:25])([CH3:26])[CH3:27])[CH2:15]3)=[C:8]3[CH2:7][CH2:6][CH:5]([OH:4])[C:9]3=[N:10][CH:11]=2)=[O:30])[CH:36]=[CH:35][C:34]=1[F:37]" ]
COC(=O)C1=CC(C2CC2)=C2C(C)=C(Cl)C=CN2C1=O.OB(O)C1=CC=NC=C1
COC(=O)C1=CC(C2CC2)=C2C(C)=C(C3=CC=NC=C3)C=CN2C1=O
forward_synthesis
dev
[ "Cl[C:2]1[CH:3]=[CH:4][N:5]2[C:10]([C:11]=1[CH3:12])=[C:9]([CH:13]1[CH2:15][CH2:14]1)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]2=[O:20].[N:21]1[CH:26]=[CH:25][C:24](B(O)O)=[CH:23][CH:22]=1>>[N:21]1[CH:26]=[CH:25][C:24]([C:2]2[CH:3]=[CH:4][N:5]3[C:10]([C:11]=2[CH3:12])=[C:9]([CH:13]2[CH2:15][CH2:14]2)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]3=[O:20])=[CH:23][CH:22]=1", "Cl[C:2]1[CH:3]=[CH:4][N:5]2[C:10]([C:11]=1[CH3:12])=[C:9]([CH:13]1[CH2:15][CH2:14]1)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]2=[O:20].[N:21]1[CH:26]=[CH:25][C:24](B(O)O)=[CH:23][CH:22]=1>>[CH:13]1([C:9]2[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6](=[O:20])[N:5]3[C:10]=2[C:11]([CH3:12])=[C:2]([C:24]2[CH:25]=[CH:26][N:21]=[CH:22][CH:23]=2)[CH:3]=[CH:4]3)[CH2:15][CH2:14]1" ]
CC1=CC=C(S(=O)(=O)O)C=C1.CCO.COC(=O)N1CCC(=O)CC1C.NCC1=CC=CC=C1.[H][H].[Pd]
COC(=O)N1CCC(N)CC1C
forward_synthesis
dev
[ "[CH3:1][CH:2]1[CH2:7][C:6](=O)[CH2:5][CH2:4][N:3]1[C:9]([O:11][CH3:12])=[O:10].C1(C[NH2:20])C=CC=CC=1.CC1C=CC(S(O)(=O)=O)=CC=1.[H][H]>[Pd].C(O)C>[NH2:20][CH:6]1[CH2:5][CH2:4][N:3]([C:9]([O:11][CH3:12])=[O:10])[CH:2]([CH3:1])[CH2:7]1" ]
CO.Cl.N#CC(Cl)(C1=CC=CC=C1)C1=CC=C(NC(=O)C2CC(C3=CC=CN=C3)=NO2)C=C1
NC(=O)C1CC(C2=CC=CN=C2)=NO1
forward_synthesis
dev
[ "Cl.ClC(C#N)(C1C=CC=CC=1)C1C=CC([NH:10][C:11]([CH:13]2[O:17][N:16]=[C:15]([C:18]3[CH:19]=[N:20][CH:21]=[CH:22][CH:23]=3)[CH2:14]2)=[O:12])=CC=1>CO>[N:20]1[CH:21]=[CH:22][CH:23]=[C:18]([C:15]2[CH2:14][CH:13]([C:11]([NH2:10])=[O:12])[O:17][N:16]=2)[CH:19]=1" ]
CCCC(=O)N(CC)/C(=C/N)C(C)=O.CCO.[Cl-].[NH4+].[Na+].[OH-]
CCCC1=NC=C(C(C)=O)N1CC
forward_synthesis
dev
[ "[C:1](/[C:4](/[N:7]([CH2:13][CH3:14])[C:8](=O)[CH2:9][CH2:10][CH3:11])=[CH:5]\\[NH2:6])(=[O:3])[CH3:2].[OH-].[Na+].[NH4+].[Cl-]>CCO>[CH2:13]([N:7]1[C:4]([C:1](=[O:3])[CH3:2])=[CH:5][N:6]=[C:8]1[CH2:9][CH2:10][CH3:11])[CH3:14]" ]
CC1=CC=CC(C)=C1.CC1=CC=CC=C1S(=O)(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCO.O
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
forward_synthesis
dev
[ "[C:1]([OH:20])(=[O:19])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18].[CH2:21](O)[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH3:38].C1(C)C(S(O)(=O)=O)=CC=CC=1.O>C1(C)C=CC=C(C)C=1>[C:1]([O:20][CH2:38][CH2:37][CH2:36][CH2:35][CH2:34][CH2:33][CH2:32][CH2:31][CH2:30][CH2:29][CH2:28][CH2:27][CH2:26][CH2:25][CH2:24][CH2:23][CH2:22][CH3:21])(=[O:19])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]" ]
CCCCCCCCOC1=CC=C(C2=CC=C(C(=O)O)C=C2)C=C1Cl.CC[C@H](C)COC(=O)C1=CC=C(O)C(F)=C1
CCCCCCCCOC1=CC=C(C2=CC=C(C(=O)OC3=CC=CC=C3)C=C2)C=C1Cl
forward_synthesis
dev
[ "[Cl:1][C:2]1[CH:3]=[C:4]([C:17]2[CH:22]=[CH:21][C:20]([C:23]([OH:25])=[O:24])=[CH:19][CH:18]=2)[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16].F[C:27]1[CH:28]=[C:29]([CH:38]=[CH:39][C:40]=1O)C(OC[C@@H](C)CC)=O>>[Cl:1][C:2]1[CH:3]=[C:4]([C:17]2[CH:22]=[CH:21][C:20]([C:23]([O:25][C:27]3[CH:28]=[CH:29][CH:38]=[CH:39][CH:40]=3)=[O:24])=[CH:19][CH:18]=2)[CH:5]=[CH:6][C:7]=1[O:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16]" ]
C1=CC2=C3C(=C1)[C@H]1CNC[C@H]1CN3CCC2.CCC(=O)Cl.Cl
CCCN1C[C@H]2CN3CCCC4=CC=CC(=C43)[C@H]2C1
forward_synthesis
dev
[ "[C:1]([Cl:5])(=O)[CH2:2][CH3:3].[ClH:6].Cl.[CH:8]1[CH:17]=[CH:16][C:15]2[CH2:18][CH2:19][CH2:20][N:13]3[C:14]=2[C:9]=1[C@H:10]1[CH2:23][NH:22][CH2:21][C@H:11]1[CH2:12]3>>[ClH:5].[ClH:6].[CH2:1]([N:22]1[CH2:23][C@H:10]2[C@H:11]([CH2:12][N:13]3[CH2:20][CH2:19][CH2:18][C:15]4[CH:16]=[CH:17][CH:8]=[C:9]2[C:14]3=4)[CH2:21]1)[CH2:2][CH3:3]" ]
CO.N#CC1=C(C2=CCOCC2)SC(C2=NN=CN2)=C1C1=CC=C(Cl)C=C1Cl.[Pd]
N#CC1=C(C2CCOCC2)SC(C2=NN=CN2)=C1C1=CC=C(Cl)C=C1Cl
forward_synthesis
dev
[ "[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[C:10]([C:25]#[N:26])=[C:11]([C:19]2[CH2:20][CH2:21][O:22][CH2:23][CH:24]=2)[S:12][C:13]=1[C:14]1[NH:18][CH:17]=[N:16][N:15]=1>CO.[Pd]>[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[C:10]([C:25]#[N:26])=[C:11]([CH:19]2[CH2:24][CH2:23][O:22][CH2:21][CH2:20]2)[S:12][C:13]=1[C:14]1[NH:18][CH:17]=[N:16][N:15]=1" ]
C1CCOC1.CCCCCCC(=O)Cl.CCN(CC)CC.NCCO.O
CCCCCCC(=O)NCCO
forward_synthesis
dev
[ "[CH2:1]([CH2:3][NH2:4])[OH:2].C(N(CC)CC)C.[C:12](Cl)(=[O:19])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18].O>O1CCCC1>[OH:2][CH2:1][CH2:3][NH:4][C:12](=[O:19])[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18]" ]
CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@H]1C.ClCCl.O=C(O)C(F)(F)F
CCOC(=O)N1CCNC[C@H]1C
forward_synthesis
dev
[ "[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][N:9](C(OC(C)(C)C)=O)[CH2:8][C@H:7]1[CH3:19])=[O:5])[CH3:2].C(O)(C(F)(F)F)=O>ClCCl>[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][NH:9][CH2:8][C@H:7]1[CH3:19])=[O:5])[CH3:2]" ]
CCOC(=O)N1CCN(C(=O)OC(C)(C)C)C[C@@H]1C.ClCCl.O=C(O)C(F)(F)F
CCOC(=O)N1CCNC[C@@H]1C
forward_synthesis
dev
[ "[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][N:9](C(OC(C)(C)C)=O)[CH2:8][C@@H:7]1[CH3:19])=[O:5])[CH3:2].C(O)(C(F)(F)F)=O>ClCCl>[CH2:1]([O:3][C:4]([N:6]1[CH2:11][CH2:10][NH:9][CH2:8][C@@H:7]1[CH3:19])=[O:5])[CH3:2]" ]
CC(=O)O.CC(=O)O[Na].CC(C)OC1=CC=NC2=CC=C(C=C3SC(NC4CC4C4=CC=CC=C4)=NC3=O)N=C12.N#CC1=CN=C2C=CC(C=C3SC(NCC4=CC=C(F)C(Cl)=C4)=NC3=O)=NC2=C1
CC(C)OC1=CC=NC2=CC=C(C=C3SC(NCC4=CC=C(F)C(Cl)=C4)=NC3=O)N=C12
forward_synthesis
dev
[ "[Cl:1][C:2]1[CH:3]=[C:4]([CH:26]=[CH:27][C:28]=1[F:29])[CH2:5][NH:6][C:7]1[S:8][C:9](=[CH:13][C:14]2[N:15]=[C:16]3[C:21](=[CH:22][CH:23]=2)[N:20]=[CH:19][C:18](C#N)=[CH:17]3)[C:10](=[O:12])[N:11]=1.C(O[Na])(C)=O.[CH:35]([O:38]C1C=CN=C2C=1N=C(C=C1SC(NC3CC3C3C=CC=CC=3)=NC1=O)C=C2)([CH3:37])[CH3:36]>CC(O)=O>[Cl:1][C:2]1[CH:3]=[C:4]([CH:26]=[CH:27][C:28]=1[F:29])[CH2:5][NH:6][C:7]1[S:8][C:9](=[CH:13][C:14]2[CH:23]=[CH:22][C:21]3[C:16](=[C:17]([O:38][CH:35]([CH3:37])[CH3:36])[CH:18]=[CH:19][N:20]=3)[N:15]=2)[C:10](=[O:12])[N:11]=1" ]
C1CCOC1.COC(=O)C1=CC(C)=CC(O)=C1N.NC(N1C=CN=C1)N1C=CN=C1
COC(=O)C1=CC(C)=CC2=C1N=C(N)O2
forward_synthesis
dev
[ "[N:1]1(C(N2C=CN=C2)N)C=CN=[CH:2]1.[NH2:13][C:14]1[C:23]([OH:24])=[CH:22][C:21]([CH3:25])=[CH:20][C:15]=1[C:16]([O:18][CH3:19])=[O:17]>C1COCC1>[NH2:1][C:2]1[O:24][C:23]2[C:14](=[C:15]([C:16]([O:18][CH3:19])=[O:17])[CH:20]=[C:21]([CH3:25])[CH:22]=2)[N:13]=1" ]
CCO.CCOC(=O)C(=NO)C(=O)C(F)(F)F.Cl.[H][H].[Pd]
CCOC(=O)C(N)C(=O)C(F)(F)F
forward_synthesis
dev
[ "[CH2:1]([O:3][C:4](=[O:14])[C:5](=[N:12]O)[C:6](=[O:11])[C:7]([F:10])([F:9])[F:8])[CH3:2].[ClH:15].[H][H]>C(O)C.[Pd]>[ClH:15].[CH2:1]([O:3][C:4](=[O:14])[CH:5]([NH2:12])[C:6](=[O:11])[C:7]([F:8])([F:9])[F:10])[CH3:2]" ]
COC(=O)C1=CC(N)=CC(C2=C(Br)CCC2)=C1.OB(O)C1=CC(Br)=CC=C1OCC1=CC=C(F)C=C1F
COC(=O)C1=CC(N)=CC(C2=C(C3=CC(Br)=CC=C3OCC3=CC=C(F)C=C3F)CCC2)=C1
forward_synthesis
dev
[ "[CH3:1][O:2][C:3](=[O:17])[C:4]1[CH:9]=[C:8]([C:10]2[CH2:14][CH2:13][CH2:12][C:11]=2Br)[CH:7]=[C:6]([NH2:16])[CH:5]=1.[F:18][C:19]1[CH:36]=[C:35]([F:37])[CH:34]=[CH:33][C:20]=1[CH2:21][O:22][C:23]1[CH:28]=[CH:27][C:26]([Br:29])=[CH:25][C:24]=1B(O)O>>[CH3:1][O:2][C:3](=[O:17])[C:4]1[CH:5]=[C:6]([NH2:16])[CH:7]=[C:8]([C:10]2[CH2:14][CH2:13][CH2:12][C:11]=2[C:24]2[CH:25]=[C:26]([Br:29])[CH:27]=[CH:28][C:23]=2[O:22][CH2:21][C:20]2[CH:33]=[CH:34][C:35]([F:37])=[CH:36][C:19]=2[F:18])[CH:9]=1" ]
C1=CC=CC=C1.CC(=O)O.COC1=CC2=C(C=C1OC)C(=CO)C(=O)N2.COC1=CC=C(CCN)C=C1OC
COC1=CC=C(CCNC=C2C(=O)NC3=CC(OC)=C(OC)C=C23)C=C1OC
forward_synthesis
dev
[ "[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][C:11]=1[O:12][CH3:13])[NH:8][C:7](=[O:14])[C:6]2=[CH:15]O.[CH3:17][O:18][C:19]1[CH:20]=[C:21]([CH2:27][CH2:28][NH2:29])[CH:22]=[CH:23][C:24]=1[O:25][CH3:26].C(O)(=O)C>C1C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][C:11]=1[O:12][CH3:13])[NH:8][C:7](=[O:14])[C:6]2=[CH:15][NH:29][CH2:28][CH2:27][C:21]1[CH:22]=[CH:23][C:24]([O:25][CH3:26])=[C:19]([O:18][CH3:17])[CH:20]=1" ]
CC1=C(C(=O)NC2=CC=CC(C#CC3=CC(C(=O)O)=CN=C3N)=C2)OC=C1.CCN=C=NCCCN(C)C.CCOC(C)=O.CN(C)C1=CC=NC=C1.CN(C)C=O.COC(=O)CCC1=CC=C(S(C)(=N)=O)C=C1
COC(=O)CCC1=CC=C(S(C)(=O)=NC(=O)C2=CN=C(N)C(C#CC3=CC=CC(NC(=O)C4=C(C)C=CO4)=C3)=C2)C=C1
forward_synthesis
dev
[ "[NH2:1][C:2]1[C:10]([C:11]#[C:12][C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([NH:19][C:20]([C:22]3[O:23][CH:24]=[CH:25][C:26]=3[CH3:27])=[O:21])[CH:14]=2)=[CH:9][C:5]([C:6](O)=[O:7])=[CH:4][N:3]=1.CCN=C=NCCCN(C)C.[CH3:39][S:40]([C:43]1[CH:48]=[CH:47][C:46]([CH2:49][CH2:50][C:51]([O:53][CH3:54])=[O:52])=[CH:45][CH:44]=1)(=[NH:42])=[O:41]>CN(C=O)C.CN(C1C=CN=CC=1)C.CCOC(C)=O>[NH2:1][C:2]1[N:3]=[CH:4][C:5]([C:6]([N:42]=[S:40]([C:43]2[CH:44]=[CH:45][C:46]([CH2:49][CH2:50][C:51]([O:53][CH3:54])=[O:52])=[CH:47][CH:48]=2)([CH3:39])=[O:41])=[O:7])=[CH:9][C:10]=1[C:11]#[C:12][C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([NH:19][C:20]([C:22]2[O:23][CH:24]=[CH:25][C:26]=2[CH3:27])=[O:21])[CH:14]=1" ]
CCC1=NOC(C2=C(C3=CC=CC=C3)N=C(N)S2)=N1.O=C(Cl)C1CCCCC1
CCC1=NOC(C2=C(C3=CC=CC=C3)N=C(NC(=O)C3CCCCC3)S2)=N1
forward_synthesis
dev
[ "[CH2:1]([C:3]1[N:7]=[C:6]([C:8]2[S:12][C:11]([NH2:13])=[N:10][C:9]=2[C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[O:5][N:4]=1)[CH3:2].[CH:20]1([C:26](Cl)=[O:27])[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21]1>>[CH2:1]([C:3]1[N:7]=[C:6]([C:8]2[S:12][C:11]([NH:13][C:26]([CH:20]3[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21]3)=[O:27])=[N:10][C:9]=2[C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[O:5][N:4]=1)[CH3:2]" ]
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