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ord_predictions

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The reaction SMILES Br[c:2]1[cH:3][cH:4][c:5]([C@@H:8]([C:9]([F:10])([F:11])[F:12])[NH:13][C@H:14]([CH2:15][OH:16])[CH2:17][CH:18]([CH3:19])[CH3:20])[cH:6][cH:7]1.CC(=O)[O-].CC(=O)[O-].[Pd+2].CCCO.CCOC(C)=O.O.O=C([O-])[O-].[Na+].[Na+].OB(O)[c:26]1[cH:25][cH:24][c:23]([S:22][CH3:21])[cH:28][cH:27]1.c1ccc(P(c2ccccc2)c2cc...
The reaction SMILES Br[c:2]1[cH:3][cH:4][c:5]([C@@H:8]([C:9]([F:10])([F:11])[F:12])[NH:13][C@H:14]([CH2:15][OH:16])[CH2:17][CH:18]([CH3:19])[CH3:20])[cH:6][cH:7]1.CC(=O)[O-].CC(=O)[O-].[Pd+2].CCCO.CCOC(C)=O.O.O=C([O-])[O-].[Na+].[Na+].OB(O)[c:26]1[cH:25][cH:24][c:23]([S:22][CH3:21])[cH:28][cH:27]1.c1ccc(P(c2ccccc2)c2cc...
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The RXNSMILES C=[C:23]([CH2:24][CH2:25][CH:26](C(=O)OCC)[C:32](=[O:33])[O:34][CH2:35][CH3:36])[CH2:37]CC.CCCCC[CH3:6].CC[Zn][CH2:1][CH3:2].ClCCl.F[C:13](F)(F)[C:14](=[O:15])[OH:16].ICI>>[CH2:1]([CH3:2])[O:16][C:14]([CH2:13][CH2:6][C:24]1([CH2:25][CH2:26][C:32](=[O:33])[O:34][CH2:35][CH3:36])[CH2:23][CH2:37]1)=[O:15] ha...
The RXNSMILES C=[C:23]([CH2:24][CH2:25][CH:26](C(=O)OCC)[C:32](=[O:33])[O:34][CH2:35][CH3:36])[CH2:37]CC.CCCCC[CH3:6].CC[Zn][CH2:1][CH3:2].ClCCl.F[C:13](F)(F)[C:14](=[O:15])[OH:16].ICI>>[CH2:1]([CH3:2])[O:16][C:14]([CH2:13][CH2:6][C:24]1([CH2:25][CH2:26][C:32](=[O:33])[O:34][CH2:35][CH3:36])[CH2:23][CH2:37]1)=[O:15] ha...
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The reaction SMILES CC(C)C(=O)[NH:6][c:7]1[nH:8][c:9](=[O:27])[c:10]2[n:11][cH:12][n:13]([C@H:16]3[C@@:17]([F:24])([C:25]#[CH:26])[C@H:18]([OH:19])[C@@H:20]([CH2:22][OH:23])[O:21]3)[c:14]2[n:15]1.CCOC(C)=O.N>>[NH2:6][c:7]1[nH:8][c:9](=[O:27])[c:10]2[n:11][cH:12][n:13]([C@H:16]3[C@@:17]([F:24])([C:25]#[CH:26])[C@H:18]([...
The reaction SMILES CC(C)C(=O)[NH:6][c:7]1[nH:8][c:9](=[O:27])[c:10]2[n:11][cH:12][n:13]([C@H:16]3[C@@:17]([F:24])([C:25]#[CH:26])[C@H:18]([OH:19])[C@@H:20]([CH2:22][OH:23])[O:21]3)[c:14]2[n:15]1.CCOC(C)=O.N>>[NH2:6][c:7]1[nH:8][c:9](=[O:27])[c:10]2[n:11][cH:12][n:13]([C@H:16]3[C@@:17]([F:24])([C:25]#[CH:26])[C@H:18]([...
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The RXNSMILES CC#N.O.O=C(O)[C:11](S(=O)(=O)F)([F:10])[F:19].O=C([O-])[O-].[Na+].[Na+].[Br:1][c:2]1[c:3]([OH:9])[n:4][cH:5][c:6]([CH3:8])[cH:7]1>>[Br:1][c:2]1[c:3]([O:9][CH:11]([F:10])[F:19])[n:4][cH:5][c:6]([CH3:8])[cH:7]1 has the reaction educts CC#N, O, O=C(O)[C:11](S(=O)(=O)F)([F:10])[F:19], O=C([O-])[O-].[Na+].[Na+...
The RXNSMILES CC#N.O.O=C(O)[C:11](S(=O)(=O)F)([F:10])[F:19].O=C([O-])[O-].[Na+].[Na+].[Br:1][c:2]1[c:3]([OH:9])[n:4][cH:5][c:6]([CH3:8])[cH:7]1>>[Br:1][c:2]1[c:3]([O:9][CH:11]([F:10])[F:19])[n:4][cH:5][c:6]([CH3:8])[cH:7]1 has the reaction educts CC#N, O, O=C(O)[C:11](S(=O)(=O)F)([F:10])[F:19], O=C([O-])[O-].[Na+].[Na+...
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The reaction SMILES O.[CH2:1]([C@@H:2]1[C@@H:3]([OH:22])[C@H:4]([OH:21])[C@@H:5]([OH:20])[C@@H:6]([O:8][C@@:9]2([CH2:18][OH:19])[C@@H:10]([OH:17])[C@H:11]([OH:16])[C@@H:12]([CH2:14][OH:15])[O:13]2)[O:7]1)[OH:23].O=C(C[OH:42])[C@@H](O)[C@H](O)[C@H](O)CO.[c:25]1([CH:33]=[CH:34][c:35]2[cH:36][cH:37][c:38]([OH:39])[cH:40][...
The reaction SMILES O.[CH2:1]([C@@H:2]1[C@@H:3]([OH:22])[C@H:4]([OH:21])[C@@H:5]([OH:20])[C@@H:6]([O:8][C@@:9]2([CH2:18][OH:19])[C@@H:10]([OH:17])[C@H:11]([OH:16])[C@@H:12]([CH2:14][OH:15])[O:13]2)[O:7]1)[OH:23].O=C(C[OH:42])[C@@H](O)[C@H](O)[C@H](O)CO.[c:25]1([CH:33]=[CH:34][c:35]2[cH:36][cH:37][c:38]([OH:39])[cH:40][...
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The reaction SMILES (RXNSMILES) CC(C)C.I[c:16]1[cH:15][c:14]([CH2:13][C@H:9]2[N:8]([C:6]([O:5][C:1]([CH3:2])([CH3:3])[CH3:4])=[O:7])[CH2:12][CH2:11][CH2:10]2)[cH:19][cH:18][cH:17]1.[nH:21]1[n:22][n:23][cH:24][cH:25]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[C@H:9]([CH2:13][c:14]2[cH:15][c:16](-[n:22]3[...
The reaction SMILES (RXNSMILES) CC(C)C.I[c:16]1[cH:15][c:14]([CH2:13][C@H:9]2[N:8]([C:6]([O:5][C:1]([CH3:2])([CH3:3])[CH3:4])=[O:7])[CH2:12][CH2:11][CH2:10]2)[cH:19][cH:18][cH:17]1.[nH:21]1[n:22][n:23][cH:24][cH:25]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[C@H:9]([CH2:13][c:14]2[cH:15][c:16](-[n:22]3[...
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The reaction SMILES string C1CCOC1.CCCCCC.[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH3:7].[F:13][c:14]1[cH:15][cH:16][c:17]([C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[cH:26][cH:27]1.[Li]CCCC>>[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH2:7][C:18]([c:17]1[cH:16][cH:15][c:14]([F:13])[cH:27][cH:26]1)([OH:19])[c:20]1[c...
The reaction SMILES string C1CCOC1.CCCCCC.[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH3:7].[F:13][c:14]1[cH:15][cH:16][c:17]([C:18](=[O:19])[c:20]2[cH:21][cH:22][cH:23][cH:24][cH:25]2)[cH:26][cH:27]1.[Li]CCCC>>[CH3:1][n:2]1[n:3][n:4][n:5][c:6]1[CH2:7][C:18]([c:17]1[cH:16][cH:15][c:14]([F:13])[cH:27][cH:26]1)([OH:19])[c:20]1[c...
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The reaction SMILES (RXNSMILES) Br[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16].CC#N.O.CCN(C(C)C)C(C)C.CN1CCCC1=O.O.O=C(O)C(F)(F)F.O=C([O-])O.[Na+].[Cl:1][c:2]1[cH:3][c:4]([NH2:5])[cH:6][cH:7][c:8]1[Cl:9]>>[Cl:1][c:2]1[cH:3][c:4]([NH:5][CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16])[cH:6][cH:7][c:8]1[Cl:9] has the educt...
The reaction SMILES (RXNSMILES) Br[CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16].CC#N.O.CCN(C(C)C)C(C)C.CN1CCCC1=O.O.O=C(O)C(F)(F)F.O=C([O-])O.[Na+].[Cl:1][c:2]1[cH:3][c:4]([NH2:5])[cH:6][cH:7][c:8]1[Cl:9]>>[Cl:1][c:2]1[cH:3][c:4]([NH:5][CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16])[cH:6][cH:7][c:8]1[Cl:9] has the educt...
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The reaction SMILES (RXNSMILES) [CH2:35]1[O:36][CH2:37][CH2:38][CH2:39]1.[CH3:1][O:2][C:3]([CH2:4][CH2:5][CH2:6][C:7]12[CH2:8][CH2:9][C:10]([c:15]3[n:16][c:17]4[n:18]([CH2:29][CH2:30][CH3:31])[c:19](=[O:28])[n:20]([CH2:25][CH2:26][CH3:27])[c:21](=[O:24])[c:22]4[nH:23]3)([CH2:11][CH2:12]1)[CH2:13][CH2:14]2)=[O:32].[Li+:...
The reaction SMILES (RXNSMILES) [CH2:35]1[O:36][CH2:37][CH2:38][CH2:39]1.[CH3:1][O:2][C:3]([CH2:4][CH2:5][CH2:6][C:7]12[CH2:8][CH2:9][C:10]([c:15]3[n:16][c:17]4[n:18]([CH2:29][CH2:30][CH3:31])[c:19](=[O:28])[n:20]([CH2:25][CH2:26][CH3:27])[c:21](=[O:24])[c:22]4[nH:23]3)([CH2:11][CH2:12]1)[CH2:13][CH2:14]2)=[O:32].[Li+:...
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The reaction SMILES string C1CCOC1.CO[C:5](/[C:4]([CH2:3]Br)=[CH:9]/[CH3:10])=[O:6].Cl.[CH2:11]([c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[S:18][C:19]([CH:20]=[N:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)([CH3:29])[CH3:30].[Cl-].[NH4+].[Zn]>>[CH2:3]1[C:4](=[CH:9][CH3:10])[C:5](=[O:6])[N:21]([CH2:22][c:23...
The reaction SMILES string C1CCOC1.CO[C:5](/[C:4]([CH2:3]Br)=[CH:9]/[CH3:10])=[O:6].Cl.[CH2:11]([c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1)[S:18][C:19]([CH:20]=[N:21][CH2:22][c:23]1[cH:24][cH:25][cH:26][cH:27][cH:28]1)([CH3:29])[CH3:30].[Cl-].[NH4+].[Zn]>>[CH2:3]1[C:4](=[CH:9][CH3:10])[C:5](=[O:6])[N:21]([CH2:22][c:23...
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The reaction SMILES (RXNSMILES) C1COCCO1.CC[O:3][C:4]([C@@H:5]([NH:6][C:7]([C@@H:8]([NH:9][C:10]([CH2:11][c:12]1[cH:13][c:14]([F:19])[cH:15][c:16]([F:18])[cH:17]1)=[O:20])[CH3:21])=[O:22])[CH3:23])=[O:24].O.[Li+].[OH-]>>[O:3]=[C:4]([C@@H:5]([NH:6][C:7]([C@@H:8]([NH:9][C:10]([CH2:11][c:12]1[cH:13][c:14]([F:19])[cH:15][c...
The reaction SMILES (RXNSMILES) C1COCCO1.CC[O:3][C:4]([C@@H:5]([NH:6][C:7]([C@@H:8]([NH:9][C:10]([CH2:11][c:12]1[cH:13][c:14]([F:19])[cH:15][c:16]([F:18])[cH:17]1)=[O:20])[CH3:21])=[O:22])[CH3:23])=[O:24].O.[Li+].[OH-]>>[O:3]=[C:4]([C@@H:5]([NH:6][C:7]([C@@H:8]([NH:9][C:10]([CH2:11][c:12]1[cH:13][c:14]([F:19])[cH:15][c...
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The reaction SMILES Br[C:36](/[CH:37]=[NH+]/c1ccccc1)=[CH:45]\[NH:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1.[Br-:34].CC(=O)O[C:63](=O)[CH3:64].CCOCC.[CH3:1][C:2]1([CH3:31])[C:3]([CH3:30])=[N+:4]([CH2:23][CH2:24][CH2:25][S:26](=[O:27])(=[O:28])[O-:29])[c:5]2[cH:6][cH:7][c:8]3[c:9]([c:10]21)[cH:11][c:12]([S:19](=[O:...
The reaction SMILES Br[C:36](/[CH:37]=[NH+]/c1ccccc1)=[CH:45]\[NH:46][c:47]1[cH:48][cH:49][cH:50][cH:51][cH:52]1.[Br-:34].CC(=O)O[C:63](=O)[CH3:64].CCOCC.[CH3:1][C:2]1([CH3:31])[C:3]([CH3:30])=[N+:4]([CH2:23][CH2:24][CH2:25][S:26](=[O:27])(=[O:28])[O-:29])[c:5]2[cH:6][cH:7][c:8]3[c:9]([c:10]21)[cH:11][c:12]([S:19](=[O:...
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The reaction SMILES [CH3:1][O:2][C:3]([c:4]1[cH:5][n:6][c:7]([CH3:20])[cH:8][c:9]1[O:10][c:11]1[c:12]([Cl:19])[cH:13][c:14]([Br:18])[c:15]([Cl:17])[cH:16]1)=[O:21].[Cl:33][CH2:34][Cl:35].[ClH:26].[Li+:25].[O:27]1[CH2:28][CH2:29][O:30][CH2:31][CH2:32]1.[OH-:24].[OH2:22].[OH2:23]>>[O:2]=[C:3]([c:4]1[cH:5][n:6][c:7]([CH3:...
The reaction SMILES [CH3:1][O:2][C:3]([c:4]1[cH:5][n:6][c:7]([CH3:20])[cH:8][c:9]1[O:10][c:11]1[c:12]([Cl:19])[cH:13][c:14]([Br:18])[c:15]([Cl:17])[cH:16]1)=[O:21].[Cl:33][CH2:34][Cl:35].[ClH:26].[Li+:25].[O:27]1[CH2:28][CH2:29][O:30][CH2:31][CH2:32]1.[OH-:24].[OH2:22].[OH2:23]>>[O:2]=[C:3]([c:4]1[cH:5][n:6][c:7]([CH3:...
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The reaction SMILES [B:16]([Br:17])([Br:18])[Br:19].[CH3:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[Cl:1][c:2]1[cH:3][c:4]([CH3:15])[n:5][c:6]2[c:7]([O:13][CH3:14])[cH:8][cH:9][c:10]([F:12])[c:11]12.[Cl:27][CH2:28][Cl:29]>>[Cl:1][c:2]1[cH:3][c:4]([CH3:15])[n:5][c:6]2[c:7]([OH:13])[cH:8][cH:9][c:10]([F:12])[c:11]12...
The reaction SMILES [B:16]([Br:17])([Br:18])[Br:19].[CH3:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[Cl:1][c:2]1[cH:3][c:4]([CH3:15])[n:5][c:6]2[c:7]([O:13][CH3:14])[cH:8][cH:9][c:10]([F:12])[c:11]12.[Cl:27][CH2:28][Cl:29]>>[Cl:1][c:2]1[cH:3][c:4]([CH3:15])[n:5][c:6]2[c:7]([OH:13])[cH:8][cH:9][c:10]([F:12])[c:11]12...
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The RXNSMILES CCO.O=[C:3]([CH:2](Br)[c:12]1[cH:13][cH:14][c:15]([S:18](=[O:19])(=[O:20])[CH3:21])[cH:16][cH:17]1)[c:5]1[cH:6][cH:7][c:8]([F:11])[cH:9][cH:10]1.[C:22](#[N:23])[c:24]1[cH:25][cH:26][c:27]([NH:30][C:31](=[S:32])[NH2:33])[cH:28][cH:29]1>>[c:2]1(-[c:12]2[cH:13][cH:14][c:15]([S:18](=[O:19])(=[O:20])[CH3:21])[...
The RXNSMILES CCO.O=[C:3]([CH:2](Br)[c:12]1[cH:13][cH:14][c:15]([S:18](=[O:19])(=[O:20])[CH3:21])[cH:16][cH:17]1)[c:5]1[cH:6][cH:7][c:8]([F:11])[cH:9][cH:10]1.[C:22](#[N:23])[c:24]1[cH:25][cH:26][c:27]([NH:30][C:31](=[S:32])[NH2:33])[cH:28][cH:29]1>>[c:2]1(-[c:12]2[cH:13][cH:14][c:15]([S:18](=[O:19])(=[O:20])[CH3:21])[...
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The RXNSMILES [C:1]([CH3:2])(=[O:3])[O:4][CH:5]1[C:6]2([CH3:7])[CH:8]([CH2:9][C:10]1=[CH:11][O:12][CH2:13][CH3:14])[CH:15]1[CH2:16][CH2:17][c:18]3[cH:19][c:20]([O:27][CH2:28][c:29]4[cH:30][cH:31][cH:32][cH:33][cH:34]4)[cH:21][cH:22][c:23]3[CH:24]1[CH2:25][CH2:26]2.[CH2:42]1[O:43][CH2:44][CH2:45][CH2:46]1.[ClH:35].[Na+:...
The RXNSMILES [C:1]([CH3:2])(=[O:3])[O:4][CH:5]1[C:6]2([CH3:7])[CH:8]([CH2:9][C:10]1=[CH:11][O:12][CH2:13][CH3:14])[CH:15]1[CH2:16][CH2:17][c:18]3[cH:19][c:20]([O:27][CH2:28][c:29]4[cH:30][cH:31][cH:32][cH:33][cH:34]4)[cH:21][cH:22][c:23]3[CH:24]1[CH2:25][CH2:26]2.[CH2:42]1[O:43][CH2:44][CH2:45][CH2:46]1.[ClH:35].[Na+:...
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The RXNSMILES CCN(CC)CC.Cl[C:42]([c:41]1[c:40]([Cl:39])[cH:48][cH:47][cH:46][c:45]1[Cl:49])=[O:43].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[C@H:8]1[NH:9][CH2:10][CH2:11][C@H:12]([N:14]([C:15]([C:16]([F:17])([F:18])[F:19])=[O:20])[CH2:21][c:22]2[cH:23][cH:24][n:25][c:26]3[cH:27][cH:28][cH:29][cH:30][c:31]23)[CH2:1...
The RXNSMILES CCN(CC)CC.Cl[C:42]([c:41]1[c:40]([Cl:39])[cH:48][cH:47][cH:46][c:45]1[Cl:49])=[O:43].[CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[C@H:8]1[NH:9][CH2:10][CH2:11][C@H:12]([N:14]([C:15]([C:16]([F:17])([F:18])[F:19])=[O:20])[CH2:21][c:22]2[cH:23][cH:24][n:25][c:26]3[cH:27][cH:28][cH:29][cH:30][c:31]23)[CH2:1...
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The reaction SMILES (RXNSMILES) C1CCOC1.CS(C)=O.O.O=[C:40]([c:39]1[cH:38][c:37]2[c:50]([cH:49][cH:48]1)[O:51][CH2:35][O:36]2)[c:42]1[cH:43][n:44][cH:45][cH:46][cH:47]1.[Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][C:8](=[O:9])[OH:10])cc1.[Na+].[OH-]>>[C:8](=[O:9])([OH:10])[CH2:11][CH2:12]...
The reaction SMILES (RXNSMILES) C1CCOC1.CS(C)=O.O.O=[C:40]([c:39]1[cH:38][c:37]2[c:50]([cH:49][cH:48]1)[O:51][CH2:35][O:36]2)[c:42]1[cH:43][n:44][cH:45][cH:46][cH:47]1.[Br-].c1ccc([P+](c2ccccc2)(c2ccccc2)[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][C:8](=[O:9])[OH:10])cc1.[Na+].[OH-]>>[C:8](=[O:9])([OH:10])[CH2:11][CH2:12]...
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The reaction SMILES Cl[C:31](=[O:32])[O:33][c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1.O=C(O)C(F)(F)F.[CH2:8]([CH3:9])[c:10]1[cH:11][cH:12][c:13]([CH:16]2[CH2:17][CH:18]([NH2:29])[CH2:19][N:20]([C:22](=[O:23])[N:24]3[CH2:25][CH2:26][CH2:27][CH2:28]3)[CH2:21]2)[cH:14][cH:15]1>>[CH2:8]([CH3:9])[c:10]1[cH:11][cH:12][c:13]...
The reaction SMILES Cl[C:31](=[O:32])[O:33][c:34]1[cH:35][cH:36][cH:37][cH:38][cH:39]1.O=C(O)C(F)(F)F.[CH2:8]([CH3:9])[c:10]1[cH:11][cH:12][c:13]([CH:16]2[CH2:17][CH:18]([NH2:29])[CH2:19][N:20]([C:22](=[O:23])[N:24]3[CH2:25][CH2:26][CH2:27][CH2:28]3)[CH2:21]2)[cH:14][cH:15]1>>[CH2:8]([CH3:9])[c:10]1[cH:11][cH:12][c:13]...
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The reaction SMILES string BrCCCCCBr.CC(C)(C)OC(=O)[C:6]1([CH2:5][CH2:4][CH2:3][CH2:2][Br:1])CC1.CC(C)[N-]C(C)C.[Li+].[CH:16]1([C:21](=[O:22])[O:23][CH2:24][CH2:25][CH2:26][CH3:27])[CH2:17][CH2:18][CH2:19][CH2:20]1>>[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:16]1([C:21](=[O:22])[O:23][CH2:24][CH2:25][CH2:26][CH3:27])[...
The reaction SMILES string BrCCCCCBr.CC(C)(C)OC(=O)[C:6]1([CH2:5][CH2:4][CH2:3][CH2:2][Br:1])CC1.CC(C)[N-]C(C)C.[Li+].[CH:16]1([C:21](=[O:22])[O:23][CH2:24][CH2:25][CH2:26][CH3:27])[CH2:17][CH2:18][CH2:19][CH2:20]1>>[Br:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:16]1([C:21](=[O:22])[O:23][CH2:24][CH2:25][CH2:26][CH3:27])[...
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The reaction SMILES C1CCOC1.CCOCC.CN1CCNCC1[Al+]C1CNCCN1C.[H-].O[C:12]([C:9]1([NH:8][C:1](=[O:2])[O:3][C:4]([CH3:5])([CH3:6])[CH3:7])[CH2:10][CH2:11]1)=[O:13]>>[C:1](=[O:2])([O:3][C:4]([CH3:5])([CH3:6])[CH3:7])[NH:8][C:9]1([CH:12]=[O:13])[CH2:10][CH2:11]1 has the starting materials C1CCOC1, CCOCC, CN1CCNCC1[Al+]C1CNCCN...
The reaction SMILES C1CCOC1.CCOCC.CN1CCNCC1[Al+]C1CNCCN1C.[H-].O[C:12]([C:9]1([NH:8][C:1](=[O:2])[O:3][C:4]([CH3:5])([CH3:6])[CH3:7])[CH2:10][CH2:11]1)=[O:13]>>[C:1](=[O:2])([O:3][C:4]([CH3:5])([CH3:6])[CH3:7])[NH:8][C:9]1([CH:12]=[O:13])[CH2:10][CH2:11]1 has the starting materials C1CCOC1, CCOCC, CN1CCNCC1[Al+]C1CNCCN...
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The reaction SMILES (RXNSMILES) CCO.C[C:2]1([CH3:10])O[C:4](=[O:9])[CH2:5][C:6](=[O:8])[O:7]1.C[CH2:13][CH2:12][C:11](=O)Cl.ClCCl.c1ccncc1>>[CH2:2]([O:7][C:6]([CH2:5][C:4](=[O:9])[CH2:11][CH2:12][CH3:13])=[O:8])[CH3:10] has the starting materials CCO, C[C:2]1([CH3:10])O[C:4](=[O:9])[CH2:5][C:6](=[O:8])[O:7]1, C[CH2:13]...
The reaction SMILES (RXNSMILES) CCO.C[C:2]1([CH3:10])O[C:4](=[O:9])[CH2:5][C:6](=[O:8])[O:7]1.C[CH2:13][CH2:12][C:11](=O)Cl.ClCCl.c1ccncc1>>[CH2:2]([O:7][C:6]([CH2:5][C:4](=[O:9])[CH2:11][CH2:12][CH3:13])=[O:8])[CH3:10] has the starting materials CCO, C[C:2]1([CH3:10])O[C:4](=[O:9])[CH2:5][C:6](=[O:8])[O:7]1, C[CH2:13]...
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The reaction SMILES (RXNSMILES) [C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][c:8]1[c:9]([N+:16](=[O:17])[O-:18])[cH:10][c:11]([I:15])[c:12]([Cl:14])[cH:13]1)=[O:19].[CH3:27][S:28]([CH3:29])=[O:30].[OH:20][CH:21]1[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][c:8]1[c:9](...
The reaction SMILES (RXNSMILES) [C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][c:8]1[c:9]([N+:16](=[O:17])[O-:18])[cH:10][c:11]([I:15])[c:12]([Cl:14])[cH:13]1)=[O:19].[CH3:27][S:28]([CH3:29])=[O:30].[OH:20][CH:21]1[CH2:22][CH2:23][NH:24][CH2:25][CH2:26]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6]([NH:7][c:8]1[c:9](...
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The reaction SMILES (RXNSMILES) [CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[c:10]2[n:11]([cH:12][c:13]([Br:15])[cH:14]1)[n:16][cH:17][cH:18]2.[CH2:40]1[O:41][CH2:42][CH2:43][O:44][CH2:45]1.[CH3:19][n:20]1[n:21][cH:22][c:23]([B:25]2[O:26][C:27]([CH3:28])([CH3:29])[C:30]([CH3:31])([CH3:32])[O:33]2)[cH:24]1....
The reaction SMILES (RXNSMILES) [CH2:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)[O:8][c:9]1[c:10]2[n:11]([cH:12][c:13]([Br:15])[cH:14]1)[n:16][cH:17][cH:18]2.[CH2:40]1[O:41][CH2:42][CH2:43][O:44][CH2:45]1.[CH3:19][n:20]1[n:21][cH:22][c:23]([B:25]2[O:26][C:27]([CH3:28])([CH3:29])[C:30]([CH3:31])([CH3:32])[O:33]2)[cH:24]1....
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The reaction SMILES (RXNSMILES) CCN(CC)CC.CO[C:19]([c:20]1[c:21]([SH:22])[cH:23][cH:24][cH:25][cH:26]1)=[O:27].Cc1ccccc1.[CH3:1][N:2]([c:3]1[n:4][c:5]([C:9]#[N:10])[cH:6][n:7][cH:8]1)[CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]>>[CH3:1][N:2]([c:3]1[n:4][c:5](-[c:9]2[n:10][c:19](=[O:27])[c:20]3[c:21](...
The reaction SMILES (RXNSMILES) CCN(CC)CC.CO[C:19]([c:20]1[c:21]([SH:22])[cH:23][cH:24][cH:25][cH:26]1)=[O:27].Cc1ccccc1.[CH3:1][N:2]([c:3]1[n:4][c:5]([C:9]#[N:10])[cH:6][n:7][cH:8]1)[CH2:11][C:12](=[O:13])[O:14][C:15]([CH3:16])([CH3:17])[CH3:18]>>[CH3:1][N:2]([c:3]1[n:4][c:5](-[c:9]2[n:10][c:19](=[O:27])[c:20]3[c:21](...
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The reaction SMILES string [CH3:26][OH:27].[F:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:22]1)[C:7](=[O:21])[N:8]([CH3:20])[CH2:9][c:10]1[n:11]-2[cH:12][n:13][c:14]1[C:15](=[O:16])[O:17][CH2:18][CH3:19].[K:23][C:24]#[N:25]>>[F:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:22]1)[C:7](=[O:21])[N:8]([CH3:20])[CH2:9][c:10]1[n:11]-2[cH:12][...
The reaction SMILES string [CH3:26][OH:27].[F:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:22]1)[C:7](=[O:21])[N:8]([CH3:20])[CH2:9][c:10]1[n:11]-2[cH:12][n:13][c:14]1[C:15](=[O:16])[O:17][CH2:18][CH3:19].[K:23][C:24]#[N:25]>>[F:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:22]1)[C:7](=[O:21])[N:8]([CH3:20])[CH2:9][c:10]1[n:11]-2[cH:12][...
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The reaction SMILES O=S(=O)(Cl)Cl.O[CH3:17].[F:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][c:9]([F:11])[cH:10]1>>[F:1][c:2]1[c:3]([C:4](=[O:5])[O:6][CH3:17])[cH:7][cH:8][c:9]([F:11])[cH:10]1 has the reaction educts O=S(=O)(Cl)Cl, O[CH3:17], and [F:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][c:9]([F:11])[cH:10]1 a...
The reaction SMILES O=S(=O)(Cl)Cl.O[CH3:17].[F:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][c:9]([F:11])[cH:10]1>>[F:1][c:2]1[c:3]([C:4](=[O:5])[O:6][CH3:17])[cH:7][cH:8][c:9]([F:11])[cH:10]1 has the reaction educts O=S(=O)(Cl)Cl, O[CH3:17], and [F:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][c:9]([F:11])[cH:10]1 a...
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The reaction SMILES (RXNSMILES) CC(=O)O.O[C:7]([c:6]1[c:5]([CH2:11][C:12]#[N:13])[cH:4][cH:3][c:2]([Br:1])[cH:10]1)=[O:8].[NH2:14][c:15]1[n:16][nH:17][c:18]([CH3:20])[cH:19]1>>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([c:7]([OH:8])[n:13][c:12]([NH:14][c:15]3[n:16][nH:17][c:18]([CH3:20])[cH:19]3)[cH:11]2)[cH:10]1 has the reac...
The reaction SMILES (RXNSMILES) CC(=O)O.O[C:7]([c:6]1[c:5]([CH2:11][C:12]#[N:13])[cH:4][cH:3][c:2]([Br:1])[cH:10]1)=[O:8].[NH2:14][c:15]1[n:16][nH:17][c:18]([CH3:20])[cH:19]1>>[Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([c:7]([OH:8])[n:13][c:12]([NH:14][c:15]3[n:16][nH:17][c:18]([CH3:20])[cH:19]3)[cH:11]2)[cH:10]1 has the reac...
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The reaction SMILES [CH3:32][CH2:33][O:34][C:35](=[O:36])[CH3:37].[CH:12]([N:13]([CH2:14][CH3:15])[CH:16]([CH3:17])[CH3:18])([CH3:19])[CH3:20].[Cl:1][c:2]1[n:3][cH:4][c:5]([CH:9]([CH3:10])[Br:11])[c:6]([Cl:8])[n:7]1.[Cl:22][c:23]1[c:24]([NH2:25])[cH:26][c:27]([O:30][CH3:31])[cH:28][cH:29]1.[ClH:21]>>[Cl:1][c:2]1[n:3][c...
The reaction SMILES [CH3:32][CH2:33][O:34][C:35](=[O:36])[CH3:37].[CH:12]([N:13]([CH2:14][CH3:15])[CH:16]([CH3:17])[CH3:18])([CH3:19])[CH3:20].[Cl:1][c:2]1[n:3][cH:4][c:5]([CH:9]([CH3:10])[Br:11])[c:6]([Cl:8])[n:7]1.[Cl:22][c:23]1[c:24]([NH2:25])[cH:26][c:27]([O:30][CH3:31])[cH:28][cH:29]1.[ClH:21]>>[Cl:1][c:2]1[n:3][c...
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The reaction SMILES CCOC(C)=O.CN(C)C=O.ClCCl.O=[C:3](Cl)[C:1](Cl)=[O:2].c1[c:14]2[c:13]([F:12])[cH:21][cH:20][c:19]([C:22]#[N:23])[c:18]2[nH:17][cH:16]1>>[CH:1](=[O:2])[c:3]1[c:14]2[c:13]([F:12])[cH:21][cH:20][c:19]([C:22]#[N:23])[c:18]2[nH:17][cH:16]1 has the educts CCOC(C)=O, CN(C)C=O, ClCCl, O=[C:3](Cl)[C:1](Cl)=[O:...
The reaction SMILES CCOC(C)=O.CN(C)C=O.ClCCl.O=[C:3](Cl)[C:1](Cl)=[O:2].c1[c:14]2[c:13]([F:12])[cH:21][cH:20][c:19]([C:22]#[N:23])[c:18]2[nH:17][cH:16]1>>[CH:1](=[O:2])[c:3]1[c:14]2[c:13]([F:12])[cH:21][cH:20][c:19]([C:22]#[N:23])[c:18]2[nH:17][cH:16]1 has the educts CCOC(C)=O, CN(C)C=O, ClCCl, O=[C:3](Cl)[C:1](Cl)=[O:...
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The reaction SMILES CCN(C(C)C)C(C)C.ClCCl.O=S(=O)(O[CH2:45][C:46]([F:47])([F:48])[F:49])C(F)(F)F.[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([O:20][c:21]3[n:22][cH:23][n:24][c:25]4[cH:26][c:27]([O:33][C@@H:34]5[CH2:35][NH:36][CH2:37][CH2:38]5)[c:28]([O:31][CH3:32]...
The reaction SMILES CCN(C(C)C)C(C)C.ClCCl.O=S(=O)(O[CH2:45][C:46]([F:47])([F:48])[F:49])C(F)(F)F.[C:1]([CH3:2])([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([NH:10][C:11](=[O:12])[NH:13][c:14]2[cH:15][c:16]([O:20][c:21]3[n:22][cH:23][n:24][c:25]4[cH:26][c:27]([O:33][C@@H:34]5[CH2:35][NH:36][CH2:37][CH2:38]5)[c:28]([O:31][CH3:32]...
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The reaction SMILES (RXNSMILES) O=C(O)C(F)(F)F.O[C:39]([C@@H:40]([OH:41])[CH3:42])=[O:43].[CH3:8][NH:9][c:10]1[n:11][cH:12][c:13](-[c:16]2[n:17][c:18]([N:33]3[CH2:34][CH2:35][O:36][CH2:37][CH2:38]3)[c:19]3[c:20]([n:21]2)[c:22]([CH3:32])[c:23]([CH2:25][N:26]2[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]2)[s:24]3)[cH:14][n:15]...
The reaction SMILES (RXNSMILES) O=C(O)C(F)(F)F.O[C:39]([C@@H:40]([OH:41])[CH3:42])=[O:43].[CH3:8][NH:9][c:10]1[n:11][cH:12][c:13](-[c:16]2[n:17][c:18]([N:33]3[CH2:34][CH2:35][O:36][CH2:37][CH2:38]3)[c:19]3[c:20]([n:21]2)[c:22]([CH3:32])[c:23]([CH2:25][N:26]2[CH2:27][CH2:28][NH:29][CH2:30][CH2:31]2)[s:24]3)[cH:14][n:15]...
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The reaction SMILES string C[CH:19]1[CH2:18][CH:17]([C:15]2(O)[c:5]3[cH:4][cH:3][c:2]([Cl:1])[cH:26][c:6]3[CH2:7][CH2:8][c:9]3[c:10]2[n:11][cH:12][cH:13][cH:14]3)[CH2:22][CH:21]([CH3:23])[N:20]1[CH3:24].O.O=S(=O)(O)O.[Na+].[OH-]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:26]1)[CH2:7][CH2:8][c:9]1[c:10]([n:11][cH:12][cH:1...
The reaction SMILES string C[CH:19]1[CH2:18][CH:17]([C:15]2(O)[c:5]3[cH:4][cH:3][c:2]([Cl:1])[cH:26][c:6]3[CH2:7][CH2:8][c:9]3[c:10]2[n:11][cH:12][cH:13][cH:14]3)[CH2:22][CH:21]([CH3:23])[N:20]1[CH3:24].O.O=S(=O)(O)O.[Na+].[OH-]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:26]1)[CH2:7][CH2:8][c:9]1[c:10]([n:11][cH:12][cH:1...
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The reaction SMILES CO.Cl.O=[N+:13]([O-])[c:9]1[c:6]([C:7]#[N:8])[c:5]([NH:4][CH:1]([CH3:2])[CH3:3])[cH:12][cH:11][cH:10]1.[Fe]>>[CH:1]([CH3:2])([CH3:3])[NH:4][c:5]1[c:6]([C:7]#[N:8])[c:9]([NH2:13])[cH:10][cH:11][cH:12]1 has the starting materials CO, Cl, O=[N+:13]([O-])[c:9]1[c:6]([C:7]#[N:8])[c:5]([NH:4][CH:1]([CH3:2...
The reaction SMILES CO.Cl.O=[N+:13]([O-])[c:9]1[c:6]([C:7]#[N:8])[c:5]([NH:4][CH:1]([CH3:2])[CH3:3])[cH:12][cH:11][cH:10]1.[Fe]>>[CH:1]([CH3:2])([CH3:3])[NH:4][c:5]1[c:6]([C:7]#[N:8])[c:9]([NH2:13])[cH:10][cH:11][cH:12]1 has the starting materials CO, Cl, O=[N+:13]([O-])[c:9]1[c:6]([C:7]#[N:8])[c:5]([NH:4][CH:1]([CH3:2...
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The reaction SMILES CCO.[CH2:1]1[CH2:2][O:3]1.[CH3:4][NH:5][CH2:6][C:7]#[C:8][C:9]1=[CH:10][c:11]2[c:12]([cH:21][cH:22][cH:23][cH:24]2)[S:13][c:14]2[c:15]1[cH:16][c:17]([Cl:20])[cH:18][cH:19]2>>[CH2:1]([CH2:2][N:5]([CH3:4])[CH2:6][C:7]#[C:8][C:9]1=[CH:10][c:11]2[c:12]([cH:21][cH:22][cH:23][cH:24]2)[S:13][c:14]2[c:15]1[...
The reaction SMILES CCO.[CH2:1]1[CH2:2][O:3]1.[CH3:4][NH:5][CH2:6][C:7]#[C:8][C:9]1=[CH:10][c:11]2[c:12]([cH:21][cH:22][cH:23][cH:24]2)[S:13][c:14]2[c:15]1[cH:16][c:17]([Cl:20])[cH:18][cH:19]2>>[CH2:1]([CH2:2][N:5]([CH3:4])[CH2:6][C:7]#[C:8][C:9]1=[CH:10][c:11]2[c:12]([cH:21][cH:22][cH:23][cH:24]2)[S:13][c:14]2[c:15]1[...
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The reaction SMILES string CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=S(=O)(O)O.[K+].[O-][N+:1](=[O:2])[O-:4].[NH:6]1[CH2:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[CH2:12][CH2:13][NH:14][c:15]1[cH:16][cH:17][cH:18][cH:19][c:20]12.[Na+].[OH-]>>[N+:1](=[O:2])([O-:4])[c:17]1[cH:16][c:15]2[c:20]([cH:19][cH:18]1)[C:9]1([CH2:8][CH2:7][NH:6][C...
The reaction SMILES string CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.O=S(=O)(O)O.[K+].[O-][N+:1](=[O:2])[O-:4].[NH:6]1[CH2:7][CH2:8][C:9]2([CH2:10][CH2:11]1)[CH2:12][CH2:13][NH:14][c:15]1[cH:16][cH:17][cH:18][cH:19][c:20]12.[Na+].[OH-]>>[N+:1](=[O:2])([O-:4])[c:17]1[cH:16][c:15]2[c:20]([cH:19][cH:18]1)[C:9]1([CH2:8][CH2:7][NH:6][C...
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The RXNSMILES CCO.CC[O:13][C:11]([CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH:5]([C:4]([O:3][CH2:1][CH3:2])=[S:22])[c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)=[O:12].O.[Na+].[OH-]>>[CH2:1]([CH3:2])[O:3][C:4]([CH:5]([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11](=[O:12])[OH:13])[c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)=[S:22...
The RXNSMILES CCO.CC[O:13][C:11]([CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH:5]([C:4]([O:3][CH2:1][CH3:2])=[S:22])[c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)=[O:12].O.[Na+].[OH-]>>[CH2:1]([CH3:2])[O:3][C:4]([CH:5]([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11](=[O:12])[OH:13])[c:16]1[cH:17][cH:18][cH:19][cH:20][cH:21]1)=[S:22...
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The reaction SMILES string C1CC[O:33]C1.Cl[C:1]([C:2](Cl)=[O:3])=[O:5].[CH3:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][n:13]2[cH:14][cH:15][c:16]3[cH:17][c:18](-[c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[cH:19][cH:20][c:21]23)[cH:28][cH:29]1>>[C:1]([C:2](=[O:3])[OH:33])(=[O:5])[c:15]1[cH:14][n:13]([CH2:12][c:11]2[cH:10][cH...
The reaction SMILES string C1CC[O:33]C1.Cl[C:1]([C:2](Cl)=[O:3])=[O:5].[CH3:7][c:8]1[cH:9][cH:10][c:11]([CH2:12][n:13]2[cH:14][cH:15][c:16]3[cH:17][c:18](-[c:22]4[cH:23][cH:24][cH:25][cH:26][cH:27]4)[cH:19][cH:20][c:21]23)[cH:28][cH:29]1>>[C:1]([C:2](=[O:3])[OH:33])(=[O:5])[c:15]1[cH:14][n:13]([CH2:12][c:11]2[cH:10][cH...
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The reaction SMILES (RXNSMILES) [CH2:1]([CH2:2][CH3:3])[CH:4]1[NH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[CH2:12]1.[Cl-:13].[Cl:14][c:15]1[cH:16][c:17]([C:21](=[O:22])[OH:23])[n:18][cH:19][n:20]1.[Cl:26][CH2:27][Cl:28].[Na+:25].[OH-:24]>>[CH2:1]([CH2:2][CH3:3])[CH:4]1[N:5]([C:21]([c:17]2[cH:16][c:15]([Cl:14])[n:20][cH...
The reaction SMILES (RXNSMILES) [CH2:1]([CH2:2][CH3:3])[CH:4]1[NH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[CH2:12]1.[Cl-:13].[Cl:14][c:15]1[cH:16][c:17]([C:21](=[O:22])[OH:23])[n:18][cH:19][n:20]1.[Cl:26][CH2:27][Cl:28].[Na+:25].[OH-:24]>>[CH2:1]([CH2:2][CH3:3])[CH:4]1[N:5]([C:21]([c:17]2[cH:16][c:15]([Cl:14])[n:20][cH...
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The RXNSMILES CO.[BH4-].[Na+].[O:1]1[CH2:2][CH2:3][C:4](=[O:11])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]21>>[O:1]1[CH2:2][CH2:3][CH:4]([OH:11])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]21 has the reaction educts CO, [BH4-].[Na+], and [O:1]1[CH2:2][CH2:3][C:4](=[O:11])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]21 and the reaction produc...
The RXNSMILES CO.[BH4-].[Na+].[O:1]1[CH2:2][CH2:3][C:4](=[O:11])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]21>>[O:1]1[CH2:2][CH2:3][CH:4]([OH:11])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]21 has the reaction educts CO, [BH4-].[Na+], and [O:1]1[CH2:2][CH2:3][C:4](=[O:11])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]21 and the reaction produc...
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The reaction SMILES CN(C)C=O.Cl[CH2:2][c:3]1[n:4][o:5][c:6]([CH:8]([c:9]2[cH:10][c:11]([F:21])[c:12](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]2)[CH3:22])[n:7]1.[NH:23]1[CH2:24][CH2:25][O:26][CH2:27][CH2:28]1>>[CH2:2]([c:3]1[n:4][o:5][c:6]([CH:8]([c:9]2[cH:10][c:11]([F:21])[c:12](-[c:15]3[cH:16][cH:17]...
The reaction SMILES CN(C)C=O.Cl[CH2:2][c:3]1[n:4][o:5][c:6]([CH:8]([c:9]2[cH:10][c:11]([F:21])[c:12](-[c:15]3[cH:16][cH:17][cH:18][cH:19][cH:20]3)[cH:13][cH:14]2)[CH3:22])[n:7]1.[NH:23]1[CH2:24][CH2:25][O:26][CH2:27][CH2:28]1>>[CH2:2]([c:3]1[n:4][o:5][c:6]([CH:8]([c:9]2[cH:10][c:11]([F:21])[c:12](-[c:15]3[cH:16][cH:17]...
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The reaction SMILES CI.O=P(Cl)(Cl)Cl.O=[C:11](Cl)[C:12]([CH3:13])([CH3:14])[CH3:15].O[c:6]1[n:5][c:4]([SH:10])[n:3][c:2]([NH2:1])[c:7]1[NH2:8].[ClH:20].c1cc[cH:27]nc1>>[n:1]1[c:2]2[n:3][c:4]([S:10][CH3:27])[n:5][c:6]([Cl:20])[c:7]2[nH:8][c:15]1[C:12]([CH3:11])([CH3:13])[CH3:14] has the educts CI, O=P(Cl)(Cl)Cl, O=[C:11...
The reaction SMILES CI.O=P(Cl)(Cl)Cl.O=[C:11](Cl)[C:12]([CH3:13])([CH3:14])[CH3:15].O[c:6]1[n:5][c:4]([SH:10])[n:3][c:2]([NH2:1])[c:7]1[NH2:8].[ClH:20].c1cc[cH:27]nc1>>[n:1]1[c:2]2[n:3][c:4]([S:10][CH3:27])[n:5][c:6]([Cl:20])[c:7]2[nH:8][c:15]1[C:12]([CH3:11])([CH3:13])[CH3:14] has the educts CI, O=P(Cl)(Cl)Cl, O=[C:11...
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The reaction SMILES (RXNSMILES) O=[C:9]([CH:8]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:7][cH:6]1)[CH3:12])[OH:11].[NH2:13][CH2:14][CH2:15][CH2:16][N:17]1[CH2:18][CH2:19][CH:20]([c:23]2[cH:24][c:25]([NH:29][C:30]([CH2:31][CH3:32])=[O:33])[cH:26][cH:27][cH:28]2)[CH2:21][CH2:22]1>>[F:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([C:9](=[O:1...
The reaction SMILES (RXNSMILES) O=[C:9]([CH:8]([c:5]1[cH:4][cH:3][c:2]([F:1])[cH:7][cH:6]1)[CH3:12])[OH:11].[NH2:13][CH2:14][CH2:15][CH2:16][N:17]1[CH2:18][CH2:19][CH:20]([c:23]2[cH:24][c:25]([NH:29][C:30]([CH2:31][CH3:32])=[O:33])[cH:26][cH:27][cH:28]2)[CH2:21][CH2:22]1>>[F:1][c:2]1[cH:3][cH:4][c:5]([CH:8]([C:9](=[O:1...
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The reaction SMILES (RXNSMILES) CC(C)(C)OC(=O)[N:8]1[CH:9]([C:13](=O)[OH:15])[S:10][CH2:11][CH2:12]1.Cl[S:40]([c:37]1[cH:36][cH:35][c:34](-[c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)[cH:39][cH:38]1)(=[O:41])=[O:42].O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1.[F:50][c:51]1[cH:52][cH:53][c:54]([CH2:57][NH2:58])[cH:55][cH:56]...
The reaction SMILES (RXNSMILES) CC(C)(C)OC(=O)[N:8]1[CH:9]([C:13](=O)[OH:15])[S:10][CH2:11][CH2:12]1.Cl[S:40]([c:37]1[cH:36][cH:35][c:34](-[c:44]2[cH:45][cH:46][cH:47][cH:48][cH:49]2)[cH:39][cH:38]1)(=[O:41])=[O:42].O=[N+]([O-])c1ccc(/C(=N\O)c2ccccc2)cc1.[F:50][c:51]1[cH:52][cH:53][c:54]([CH2:57][NH2:58])[cH:55][cH:56]...
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The RXNSMILES Br[CH2:18][CH:19]=[CH2:20].CCN(C(C)C)C(C)C.CN(C)C=O.CO.ClCCl.[CH2:1]([CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8])[NH:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17]>>[CH2:1]([CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8])[N:9]([CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH...
The RXNSMILES Br[CH2:18][CH:19]=[CH2:20].CCN(C(C)C)C(C)C.CN(C)C=O.CO.ClCCl.[CH2:1]([CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8])[NH:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17]>>[CH2:1]([CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8])[N:9]([CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH...
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The RXNSMILES C1CCOC1.CCCCCC.CCOC(C)=O.CCCC[N+](CCCC)(CCCC)CCCC.[F-].C[Si](C)(C)[C:31]([F:30])([F:32])[F:33].N#C[S:6][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][O:15][c:16]1[c:17]([Cl:29])[cH:18][c:19]([Cl:28])[c:20]([S:22][CH2:23][C:24]([F:25])([F:26])[F:27])[cH:21]1>>[S:6]([CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][...
The RXNSMILES C1CCOC1.CCCCCC.CCOC(C)=O.CCCC[N+](CCCC)(CCCC)CCCC.[F-].C[Si](C)(C)[C:31]([F:30])([F:32])[F:33].N#C[S:6][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][O:15][c:16]1[c:17]([Cl:29])[cH:18][c:19]([Cl:28])[c:20]([S:22][CH2:23][C:24]([F:25])([F:26])[F:27])[cH:21]1>>[S:6]([CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][...
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The reaction SMILES (RXNSMILES) CC(C)(C(=O)O)c1ccc(Br)cc1.CN(C)C=O.C[O:11][C:9](=O)[C:8]([c:5]1[cH:4][cH:3][c:2]([Br:1])[cH:7][cH:6]1)([CH3:13])[CH3:14].Cl.ClCCCl.On1nnc2ccccc21.[CH3:31][CH:32]([CH2:33][NH2:34])[CH3:35].[Na+].[OH-]>>[Br:1][c:2]1[cH:3][cH:4][c:5]([C:8]([C:9](=[O:11])[NH:34][CH2:33][CH:32]([CH3:31])[CH3:...
The reaction SMILES (RXNSMILES) CC(C)(C(=O)O)c1ccc(Br)cc1.CN(C)C=O.C[O:11][C:9](=O)[C:8]([c:5]1[cH:4][cH:3][c:2]([Br:1])[cH:7][cH:6]1)([CH3:13])[CH3:14].Cl.ClCCCl.On1nnc2ccccc21.[CH3:31][CH:32]([CH2:33][NH2:34])[CH3:35].[Na+].[OH-]>>[Br:1][c:2]1[cH:3][cH:4][c:5]([C:8]([C:9](=[O:11])[NH:34][CH2:33][CH:32]([CH3:31])[CH3:...
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The RXNSMILES Br[c:2]1[cH:3][cH:4][c:5]2[nH:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[c:13]2[cH:14]1.CC(=O)[O-].CC(=O)[O-].[Pd+2].COC(C)(O)OC.Cc1ccccc1.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.O=C([O-])[O-].[K+].[K+].OB(O)[c:30]1[cH:29][c:28]2[c:27]3[c:22]([n:21](-[c:15]4[cH:16][cH:17][cH:18][cH:19][cH:20]4)[c:33]2[cH:32][cH:31]...
The RXNSMILES Br[c:2]1[cH:3][cH:4][c:5]2[nH:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[c:13]2[cH:14]1.CC(=O)[O-].CC(=O)[O-].[Pd+2].COC(C)(O)OC.Cc1ccccc1.Cc1ccccc1P(c1ccccc1C)c1ccccc1C.O=C([O-])[O-].[K+].[K+].OB(O)[c:30]1[cH:29][c:28]2[c:27]3[c:22]([n:21](-[c:15]4[cH:16][cH:17][cH:18][cH:19][cH:20]4)[c:33]2[cH:32][cH:31]...
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The RXNSMILES [C-:31]#[N:32].[CH3:27][C:28](=[O:29])[OH:30].[CH3:34][OH:35].[CH:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[N:14]1[CH2:15][C:16](=[O:18])[CH2:17]1.[NH2:19][CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[Na+:33]>>[CH:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)(...
The RXNSMILES [C-:31]#[N:32].[CH3:27][C:28](=[O:29])[OH:30].[CH3:34][OH:35].[CH:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)([c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[N:14]1[CH2:15][C:16](=[O:18])[CH2:17]1.[NH2:19][CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1.[Na+:33]>>[CH:1]([c:2]1[cH:3][cH:4][cH:5][cH:6][cH:7]1)(...
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The RXNSMILES C1COCCO1.O.Oc1ccccc1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([OH:9])[cH:7][cH:8]1.[Na].[O:18]1[CH:19]([CH2:20][N:21]([CH2:22][CH:23]2[CH2:24][O:25]2)[CH2:26][c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:33]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([O:9][CH2:24][CH:23]2[CH2:22][N:21]([CH2:26][c:27]3[cH:28][cH:...
The RXNSMILES C1COCCO1.O.Oc1ccccc1.[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([OH:9])[cH:7][cH:8]1.[Na].[O:18]1[CH:19]([CH2:20][N:21]([CH2:22][CH:23]2[CH2:24][O:25]2)[CH2:26][c:27]2[cH:28][cH:29][cH:30][cH:31][cH:32]2)[CH2:33]1>>[CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([O:9][CH2:24][CH:23]2[CH2:22][N:21]([CH2:26][c:27]3[cH:28][cH:...
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The reaction SMILES CN(C)C=O.Cc1ccc(S(=O)(=O)[n:12]2[cH:13][c:14]3[c:15]4[c:16]([cH:25][cH:26][cH:27][c:28]24)[C@@H:17]2[C@H:18]([NH:19][C:20](=O)[CH2:21][O:22]2)[CH2:24]3)cc1.I[CH3:30].O.[H-].[Na+]>>[nH:12]1[cH:13][c:14]2[c:15]3[c:16]([cH:25][cH:26][cH:27][c:28]13)[C@@H:17]1[C@H:18]([N:19]([CH3:30])[CH2:20][CH2:21][O:...
The reaction SMILES CN(C)C=O.Cc1ccc(S(=O)(=O)[n:12]2[cH:13][c:14]3[c:15]4[c:16]([cH:25][cH:26][cH:27][c:28]24)[C@@H:17]2[C@H:18]([NH:19][C:20](=O)[CH2:21][O:22]2)[CH2:24]3)cc1.I[CH3:30].O.[H-].[Na+]>>[nH:12]1[cH:13][c:14]2[c:15]3[c:16]([cH:25][cH:26][cH:27][c:28]13)[C@@H:17]1[C@H:18]([N:19]([CH3:30])[CH2:20][CH2:21][O:...
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The reaction SMILES string CO.Cl.N#N.[CH3:1][C:2]1=[C:11]([CH3:12])[CH2:10][CH:9]2[CH:4]([CH2:3]1)[C:5](=[O:16])[CH:6]=[C:7]([O:14][CH3:15])[C:8]2=[O:13]>>[CH3:1][C:2]1=[C:11]([CH3:12])[CH2:10][c:9]2[c:4]([c:5]([OH:16])[cH:6][c:7]([O:14][CH3:15])[c:8]2[OH:13])[CH2:3]1 has the reaction educts CO, Cl, N#N, and [CH3:1][C:...
The reaction SMILES string CO.Cl.N#N.[CH3:1][C:2]1=[C:11]([CH3:12])[CH2:10][CH:9]2[CH:4]([CH2:3]1)[C:5](=[O:16])[CH:6]=[C:7]([O:14][CH3:15])[C:8]2=[O:13]>>[CH3:1][C:2]1=[C:11]([CH3:12])[CH2:10][c:9]2[c:4]([c:5]([OH:16])[cH:6][c:7]([O:14][CH3:15])[c:8]2[OH:13])[CH2:3]1 has the reaction educts CO, Cl, N#N, and [CH3:1][C:...
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The reaction SMILES (RXNSMILES) C1COCCO1.CCN(CC)CC.Cl[S:27]([c:24]1[cH:23][cH:22][c:21]([O:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:26][cH:25]1)(=[O:28])=[O:29].O.[NH2:8][CH:9]([CH2:10][OH:11])[CH2:12][OH:13]>>[NH:8]([CH:9]([CH2:10][OH:11])[CH2:12][OH:13])[S:27]([c:24]1[cH:23][cH:22][c:21]([O:14][c:15]2[cH:16...
The reaction SMILES (RXNSMILES) C1COCCO1.CCN(CC)CC.Cl[S:27]([c:24]1[cH:23][cH:22][c:21]([O:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:26][cH:25]1)(=[O:28])=[O:29].O.[NH2:8][CH:9]([CH2:10][OH:11])[CH2:12][OH:13]>>[NH:8]([CH:9]([CH2:10][OH:11])[CH2:12][OH:13])[S:27]([c:24]1[cH:23][cH:22][c:21]([O:14][c:15]2[cH:16...
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The reaction SMILES (RXNSMILES) [CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([N:13]2[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]2)[cH:8][cH:9][c:10]1[O:11][CH3:12].[CH:19]([CH3:20])([CH3:21])[Br:22]>>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([N:13]2[CH2:14][CH2:15][N:16]([CH:19]([CH3:20])[CH3:21])[CH2:17][CH2:18]2)[cH:...
The reaction SMILES (RXNSMILES) [CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([N:13]2[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]2)[cH:8][cH:9][c:10]1[O:11][CH3:12].[CH:19]([CH3:20])([CH3:21])[Br:22]>>[CH3:1][S:2](=[O:3])(=[O:4])[c:5]1[cH:6][c:7]([N:13]2[CH2:14][CH2:15][N:16]([CH:19]([CH3:20])[CH3:21])[CH2:17][CH2:18]2)[cH:...
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The reaction SMILES (RXNSMILES) CCO.[Pd].c1ccc(C[O:8][c:9]2[cH:10][cH:11][c:12](-[n:15]3[c:16](=[O:28])[n:17]([CH:25]([CH3:26])[CH3:27])[c:18]4[c:19]3[n:20][cH:21][cH:22][c:23]4[CH3:24])[cH:13][cH:14]2)cc1>>[OH:8][c:9]1[cH:10][cH:11][c:12](-[n:15]2[c:16](=[O:28])[n:17]([CH:25]([CH3:26])[CH3:27])[c:18]3[c:19]2[n:20][cH:...
The reaction SMILES (RXNSMILES) CCO.[Pd].c1ccc(C[O:8][c:9]2[cH:10][cH:11][c:12](-[n:15]3[c:16](=[O:28])[n:17]([CH:25]([CH3:26])[CH3:27])[c:18]4[c:19]3[n:20][cH:21][cH:22][c:23]4[CH3:24])[cH:13][cH:14]2)cc1>>[OH:8][c:9]1[cH:10][cH:11][c:12](-[n:15]2[c:16](=[O:28])[n:17]([CH:25]([CH3:26])[CH3:27])[c:18]3[c:19]2[n:20][cH:...
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The reaction SMILES C=O.CS(=O)(=O)O.C[C:2](=O)[N:5]([CH2:6][C:7](=[O:8])[OH:9])[CH2:10][C:11](=[O:12])[OH:13].O.O.[P:14]([OH:15])([OH:16])[OH:17]>>[CH2:2]([N:5]([CH2:6][C:7](=[O:8])[OH:9])[CH2:10][C:11](=[O:12])[OH:13])[P:14](=[O:15])([OH:16])[OH:17] has the educts C=O, CS(=O)(=O)O, C[C:2](=O)[N:5]([CH2:6][C:7](=[O:8])...
The reaction SMILES C=O.CS(=O)(=O)O.C[C:2](=O)[N:5]([CH2:6][C:7](=[O:8])[OH:9])[CH2:10][C:11](=[O:12])[OH:13].O.O.[P:14]([OH:15])([OH:16])[OH:17]>>[CH2:2]([N:5]([CH2:6][C:7](=[O:8])[OH:9])[CH2:10][C:11](=[O:12])[OH:13])[P:14](=[O:15])([OH:16])[OH:17] has the educts C=O, CS(=O)(=O)O, C[C:2](=O)[N:5]([CH2:6][C:7](=[O:8])...
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The RXNSMILES C1CCOC1.CCO.[Pd].c1ccc(C[O:8][NH:9][C:10]([CH2:11][C@@H:12]([CH2:13][CH:14]([CH3:15])[CH3:16])[C:17]([NH:18][C@@H:19]2[C:20](=[O:38])[NH:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][n:28]3[c:29]4[cH:30][cH:31][cH:32][cH:33][c:34]4[c:35]([cH:37]3)[CH2:36]2)=[O:39])=[O:40])cc1>>[OH:8][NH:9][C:10]([CH...
The RXNSMILES C1CCOC1.CCO.[Pd].c1ccc(C[O:8][NH:9][C:10]([CH2:11][C@@H:12]([CH2:13][CH:14]([CH3:15])[CH3:16])[C:17]([NH:18][C@@H:19]2[C:20](=[O:38])[NH:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][n:28]3[c:29]4[cH:30][cH:31][cH:32][cH:33][c:34]4[c:35]([cH:37]3)[CH2:36]2)=[O:39])=[O:40])cc1>>[OH:8][NH:9][C:10]([CH...
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The reaction SMILES (RXNSMILES) Cl[C:35](=[O:36])[O:37][CH2:38][CH3:39].[NH:1]1[CH2:2][CH:3]([CH2:7][NH:8][C:9](=[O:10])[c:11]2[cH:12][nH:13][c:14]3[c:15]2[n:16][cH:17][n:18][c:19]3-[c:20]2[c:21]([O:29][CH2:30][CH:31]3[CH2:32][CH2:33]3)[cH:22][cH:23][c:24]3[c:28]2[O:27][CH2:26][O:25]3)[O:4][CH2:5][CH2:6]1>>[N:1]1([C:35...
The reaction SMILES (RXNSMILES) Cl[C:35](=[O:36])[O:37][CH2:38][CH3:39].[NH:1]1[CH2:2][CH:3]([CH2:7][NH:8][C:9](=[O:10])[c:11]2[cH:12][nH:13][c:14]3[c:15]2[n:16][cH:17][n:18][c:19]3-[c:20]2[c:21]([O:29][CH2:30][CH:31]3[CH2:32][CH2:33]3)[cH:22][cH:23][c:24]3[c:28]2[O:27][CH2:26][O:25]3)[O:4][CH2:5][CH2:6]1>>[N:1]1([C:35...
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The reaction SMILES Cc1ccc(S(=O)(=O)O)cc1.[NH2:12][C@@H:13]([CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[C:25](=[O:26])[O:27][CH2:28][c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1.O.O=C([O-])[O-].[K+].[K+]>>[NH2:12][C@@H:13]([CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH...
The reaction SMILES Cc1ccc(S(=O)(=O)O)cc1.[NH2:12][C@@H:13]([CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1)[C:25](=[O:26])[O:27][CH2:28][c:29]1[cH:30][cH:31][cH:32][cH:33][cH:34]1.O.O=C([O-])[O-].[K+].[K+]>>[NH2:12][C@@H:13]([CH2:14][C:15](=[O:16])[O:17][CH2:18][c:19]1[cH:20][cH:21][cH...
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The reaction SMILES string CCN(CC)CC.Cc1ccccc1.Cl.[CH2:17]([CH3:18])[O:19][C:20]([C@@H:21]([NH2:22])[CH2:23][SH:24])=[O:25].O=[CH:14][CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:1]([CH3:2])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:14]2=[N:...
The reaction SMILES string CCN(CC)CC.Cc1ccccc1.Cl.[CH2:17]([CH3:18])[O:19][C:20]([C@@H:21]([NH2:22])[CH2:23][SH:24])=[O:25].O=[CH:14][CH:11]1[CH2:10][CH2:9][N:8]([C:6]([O:5][C:1]([CH3:2])([CH3:3])[CH3:4])=[O:7])[CH2:13][CH2:12]1>>[C:1]([CH3:2])([CH3:3])([CH3:4])[O:5][C:6](=[O:7])[N:8]1[CH2:9][CH2:10][CH:11]([C:14]2=[N:...
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The reaction SMILES string CO.ClCCl.Cl[c:2]1[n:3][n:4][c:5]([CH2:10][c:11]2[cH:12][cH:13][n:14][cH:15][cH:16]2)[c:6]([CH3:9])[c:7]1[CH3:8].[CH3:17][c:18]1[cH:19][c:20]([NH2:21])[cH:22][cH:23][cH:24]1>>[c:2]1([NH:21][c:20]2[cH:19][c:18]([CH3:17])[cH:24][cH:23][cH:22]2)[n:3][n:4][c:5]([CH2:10][c:11]2[cH:12][cH:13][n:14][...
The reaction SMILES string CO.ClCCl.Cl[c:2]1[n:3][n:4][c:5]([CH2:10][c:11]2[cH:12][cH:13][n:14][cH:15][cH:16]2)[c:6]([CH3:9])[c:7]1[CH3:8].[CH3:17][c:18]1[cH:19][c:20]([NH2:21])[cH:22][cH:23][cH:24]1>>[c:2]1([NH:21][c:20]2[cH:19][c:18]([CH3:17])[cH:24][cH:23][cH:22]2)[n:3][n:4][c:5]([CH2:10][c:11]2[cH:12][cH:13][n:14][...
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The reaction SMILES CCOC(C)=O.CCOCC.O.O=S(=O)(Cl)[Cl:21].[N+:1](=[O:2])([O-:3])[c:4]1[c:5]([C:10]([CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16])=[O:17])[cH:6][cH:7][cH:8][cH:9]1>>[N+:1](=[O:2])([O-:3])[c:4]1[c:5]([C:10]([CH:11]([C:12](=[O:13])[O:14][CH2:15][CH3:16])[Cl:21])=[O:17])[cH:6][cH:7][cH:8][cH:9]1 has the educ...
The reaction SMILES CCOC(C)=O.CCOCC.O.O=S(=O)(Cl)[Cl:21].[N+:1](=[O:2])([O-:3])[c:4]1[c:5]([C:10]([CH2:11][C:12](=[O:13])[O:14][CH2:15][CH3:16])=[O:17])[cH:6][cH:7][cH:8][cH:9]1>>[N+:1](=[O:2])([O-:3])[c:4]1[c:5]([C:10]([CH:11]([C:12](=[O:13])[O:14][CH2:15][CH3:16])[Cl:21])=[O:17])[cH:6][cH:7][cH:8][cH:9]1 has the educ...
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The RXNSMILES [CH2:19]1[O:20][CH2:21][CH2:22][O:23][CH2:24]1.[F:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][Br:14])[cH:15][cH:16]1.[NH2:1][CH:2]([CH2:3][SH:4])[C:5]([OH:6])=[O:7].[Na+:18].[OH-:17]>>[NH2:1][CH:2]([CH2:3][S:4][CH2:13][c:12]1[cH:11][cH:10][c:9]([F:8])[cH:16][cH:15]1)[C:5]([OH:6])=[O:7] has the educts [CH2:19]1[...
The RXNSMILES [CH2:19]1[O:20][CH2:21][CH2:22][O:23][CH2:24]1.[F:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][Br:14])[cH:15][cH:16]1.[NH2:1][CH:2]([CH2:3][SH:4])[C:5]([OH:6])=[O:7].[Na+:18].[OH-:17]>>[NH2:1][CH:2]([CH2:3][S:4][CH2:13][c:12]1[cH:11][cH:10][c:9]([F:8])[cH:16][cH:15]1)[C:5]([OH:6])=[O:7] has the educts [CH2:19]1[...
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The RXNSMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=[O:9])N2[C@H]1C(=O)O.Cc1ncc(COP(=O)(O)O)c(C=O)c1O.Cl.N[C@H:57]1[CH2:56][CH2:55][c:54]2[cH:53][cH:52][c:51]([O:50][CH3:49])[cH:60][c:59]2[CH2:58]1.O=P([O-])([O-])[O-].[K+].[K+].[K+]>>[O:9]=[C:57]1[CH2:56][CH2:55][c:54]2[cH:53][cH:52][c:51]([O:50][CH3:49])[cH:60...
The RXNSMILES CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=[O:9])N2[C@H]1C(=O)O.Cc1ncc(COP(=O)(O)O)c(C=O)c1O.Cl.N[C@H:57]1[CH2:56][CH2:55][c:54]2[cH:53][cH:52][c:51]([O:50][CH3:49])[cH:60][c:59]2[CH2:58]1.O=P([O-])([O-])[O-].[K+].[K+].[K+]>>[O:9]=[C:57]1[CH2:56][CH2:55][c:54]2[cH:53][cH:52][c:51]([O:50][CH3:49])[cH:60...
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The reaction SMILES string [CH3:25][C:26](=[O:27])[OH:28].[CH3:2][C:3]([O-:4])=[O:5].[Cl:6][C:7]([CH:8]([CH:9]([C:10]([C:11]([CH3:12])([CH3:13])[CH3:14])=[O:15])[n:16]1[n:17][cH:18][n:19][cH:20]1)[Cl:21])([Cl:22])[Cl:23].[Na+:1].[OH2:24]>>[CH3:2][C:3](=[O:4])[O:5][CH:8]([C:7]([Cl:6])([Cl:22])[Cl:23])[CH:9]([C:10]([C:11...
The reaction SMILES string [CH3:25][C:26](=[O:27])[OH:28].[CH3:2][C:3]([O-:4])=[O:5].[Cl:6][C:7]([CH:8]([CH:9]([C:10]([C:11]([CH3:12])([CH3:13])[CH3:14])=[O:15])[n:16]1[n:17][cH:18][n:19][cH:20]1)[Cl:21])([Cl:22])[Cl:23].[Na+:1].[OH2:24]>>[CH3:2][C:3](=[O:4])[O:5][CH:8]([C:7]([Cl:6])([Cl:22])[Cl:23])[CH:9]([C:10]([C:11...
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The reaction SMILES (RXNSMILES) Brc1ccc2ncccc2c1.CC#N.CC(=O)[O-].CCc1cc(CC)cc(CC)c1.CCc1cccc(CC)c1.CN(C)C=O.Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1.Cc1ccccc1.O.[Fe+2].[K+].[OH-].[Pd+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1>>Cc1ccc2c(cnn2C2CCCCO2)c1-c1ccc2ncccc2c1 has the starting materials Brc1ccc2ncccc2c1, CC#N, CC(=O)[...
The reaction SMILES (RXNSMILES) Brc1ccc2ncccc2c1.CC#N.CC(=O)[O-].CCc1cc(CC)cc(CC)c1.CCc1cccc(CC)c1.CN(C)C=O.Cc1ccc2c(cnn2C2CCCCO2)c1B1OC(C)(C)C(C)(C)O1.Cc1ccccc1.O.[Fe+2].[K+].[OH-].[Pd+2].c1ccc(P(c2ccccc2)[c-]2cccc2)cc1>>Cc1ccc2c(cnn2C2CCCCO2)c1-c1ccc2ncccc2c1 has the starting materials Brc1ccc2ncccc2c1, CC#N, CC(=O)[...
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The reaction SMILES (RXNSMILES) [C:26](=[O:27])([OH:28])[O-:29].[CH3:31][CH2:32][OH:33].[Cl-:25].[Cl:1][c:2]1[cH:3][cH:4][c:5]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:6]([CH2:8][n:9]2[n:10][c:11]([N+:14]([O-:15])=[O:16])[cH:12][cH:13]2)[cH:7]1.[Na+:30]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([O:17][CH2:18][...
The reaction SMILES (RXNSMILES) [C:26](=[O:27])([OH:28])[O-:29].[CH3:31][CH2:32][OH:33].[Cl-:25].[Cl:1][c:2]1[cH:3][cH:4][c:5]([O:17][CH2:18][c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:6]([CH2:8][n:9]2[n:10][c:11]([N+:14]([O-:15])=[O:16])[cH:12][cH:13]2)[cH:7]1.[Na+:30]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([O:17][CH2:18][...
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The reaction SMILES (RXNSMILES) Br[CH2:18][CH:19]=[CH2:20].[CH3:1][N:2]([CH:3]=[CH:4][C:5](=[O:6])[c:7]1[cH:8][c:9]([NH:13][C:14]([CH3:15])=[O:16])[cH:10][cH:11][cH:12]1)[CH3:17]>>[CH3:1][N:2]([CH:3]=[CH:4][C:5](=[O:6])[c:7]1[cH:8][c:9]([N:13]([C:14]([CH3:15])=[O:16])[CH2:20][CH:19]=[CH2:18])[cH:10][cH:11][cH:12]1)[CH3...
The reaction SMILES (RXNSMILES) Br[CH2:18][CH:19]=[CH2:20].[CH3:1][N:2]([CH:3]=[CH:4][C:5](=[O:6])[c:7]1[cH:8][c:9]([NH:13][C:14]([CH3:15])=[O:16])[cH:10][cH:11][cH:12]1)[CH3:17]>>[CH3:1][N:2]([CH:3]=[CH:4][C:5](=[O:6])[c:7]1[cH:8][c:9]([N:13]([C:14]([CH3:15])=[O:16])[CH2:20][CH:19]=[CH2:18])[cH:10][cH:11][cH:12]1)[CH3...
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The reaction SMILES CCOC(C)=O.Cc1ccc(S(=O)(=O)O)cc1.O.O.O.O.[F:26][C:27]([C:28](=[O:29])[C:30]([F:31])([F:32])[F:33])([F:34])[F:35].[CH2:1]([CH2:2][CH3:3])[c:4]1[c:5]([NH2:6])[cH:7][cH:8][cH:9][cH:10]1>>[CH2:1]([CH2:2][CH3:3])[c:4]1[c:5]([NH2:6])[cH:7][cH:8][c:9]([C:28]([C:27]([F:26])([F:34])[F:35])([OH:29])[C:30]([F:3...
The reaction SMILES CCOC(C)=O.Cc1ccc(S(=O)(=O)O)cc1.O.O.O.O.[F:26][C:27]([C:28](=[O:29])[C:30]([F:31])([F:32])[F:33])([F:34])[F:35].[CH2:1]([CH2:2][CH3:3])[c:4]1[c:5]([NH2:6])[cH:7][cH:8][cH:9][cH:10]1>>[CH2:1]([CH2:2][CH3:3])[c:4]1[c:5]([NH2:6])[cH:7][cH:8][c:9]([C:28]([C:27]([F:26])([F:34])[F:35])([OH:29])[C:30]([F:3...
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The reaction SMILES string [N:18](=[C:19]=[O:20])[CH:21]([C:22](=[O:23])[O:24][CH2:25][CH3:26])[CH:27]([CH3:28])[CH3:29].[NH2:1][c:2]1[cH:3][c:4]2[c:5]([CH:11]3[CH2:12][CH2:13][N:14]([CH3:17])[CH2:15][CH2:16]3)[cH:6][nH:7][c:8]2[cH:9][cH:10]1>>[NH:1]([c:2]1[cH:3][c:4]2[c:5]([CH:11]3[CH2:12][CH2:13][N:14]([CH3:17])[CH2:...
The reaction SMILES string [N:18](=[C:19]=[O:20])[CH:21]([C:22](=[O:23])[O:24][CH2:25][CH3:26])[CH:27]([CH3:28])[CH3:29].[NH2:1][c:2]1[cH:3][c:4]2[c:5]([CH:11]3[CH2:12][CH2:13][N:14]([CH3:17])[CH2:15][CH2:16]3)[cH:6][nH:7][c:8]2[cH:9][cH:10]1>>[NH:1]([c:2]1[cH:3][c:4]2[c:5]([CH:11]3[CH2:12][CH2:13][N:14]([CH3:17])[CH2:...
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The reaction SMILES (RXNSMILES) Br[c:2]1[n:3][cH:4][cH:5][cH:6][cH:7]1.[CH2:8]([CH2:9][C:10]#[CH:11])[n:12]1[n:13][c:14]2[c:15]([Cl:21])[cH:16][cH:17][cH:18][c:19]2[cH:20]1>>[c:2]1([C:11]#[C:10][CH2:9][CH2:8][n:12]2[n:13][c:14]3[c:15]([Cl:21])[cH:16][cH:17][cH:18][c:19]3[cH:20]2)[n:3][cH:4][cH:5][cH:6][cH:7]1 has the s...
The reaction SMILES (RXNSMILES) Br[c:2]1[n:3][cH:4][cH:5][cH:6][cH:7]1.[CH2:8]([CH2:9][C:10]#[CH:11])[n:12]1[n:13][c:14]2[c:15]([Cl:21])[cH:16][cH:17][cH:18][c:19]2[cH:20]1>>[c:2]1([C:11]#[C:10][CH2:9][CH2:8][n:12]2[n:13][c:14]3[c:15]([Cl:21])[cH:16][cH:17][cH:18][c:19]3[cH:20]2)[n:3][cH:4][cH:5][cH:6][cH:7]1 has the s...
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The RXNSMILES CCCC[Sn](=O)CCCC.C[Si](C)(C)[N:30]=[N+:31]=[N-:32].Cc1ccccc1.[NH2:1][c:2]1[n:3][c:4]([NH:15][c:16]2[c:17]([O:24][CH3:25])[cH:18][c:19]([O:22][CH3:23])[cH:20][cH:21]2)[n:5][n:6]1-[c:7]1[cH:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1>>[NH2:1][c:2]1[n:3][c:4]([NH:15][c:16]2[c:17]([O:24][CH3:25])[cH:18][c:19...
The RXNSMILES CCCC[Sn](=O)CCCC.C[Si](C)(C)[N:30]=[N+:31]=[N-:32].Cc1ccccc1.[NH2:1][c:2]1[n:3][c:4]([NH:15][c:16]2[c:17]([O:24][CH3:25])[cH:18][c:19]([O:22][CH3:23])[cH:20][cH:21]2)[n:5][n:6]1-[c:7]1[cH:8][cH:9][c:10]([C:11]#[N:12])[cH:13][cH:14]1>>[NH2:1][c:2]1[n:3][c:4]([NH:15][c:16]2[c:17]([O:24][CH3:25])[cH:18][c:19...
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The reaction SMILES string CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O.ClCCl.Cl[CH2:34][CH2:33][S:30]([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)(=[O:31])=[O:32].[CH2:1]1[CH2:2][N:3]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:4][CH2:5][c:6]2[nH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[c:14]21.[K+].[OH-...
The reaction SMILES string CCCC[N+](CCCC)(CCCC)CCCC.O=S(=O)([O-])O.ClCCl.Cl[CH2:34][CH2:33][S:30]([c:24]1[cH:25][cH:26][cH:27][cH:28][cH:29]1)(=[O:31])=[O:32].[CH2:1]1[CH2:2][N:3]([C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH2:4][CH2:5][c:6]2[nH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[c:14]21.[K+].[OH-...
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The RXNSMILES Cl[C:2]1=[N:3][S:4](=[O:12])(=[O:13])[c:5]2[c:6]([cH:8][c:9]([Cl:11])[s:10]2)[NH:7]1.O.[NH2:14][C@@H:15]([CH2:16][OH:17])[CH3:18]>>[C:2]1([NH:14][C@@H:15]([CH2:16][OH:17])[CH3:18])=[N:3][S:4](=[O:12])(=[O:13])[c:5]2[c:6]([cH:8][c:9]([Cl:11])[s:10]2)[NH:7]1 has the reaction educts Cl[C:2]1=[N:3][S:4](=[O:1...
The RXNSMILES Cl[C:2]1=[N:3][S:4](=[O:12])(=[O:13])[c:5]2[c:6]([cH:8][c:9]([Cl:11])[s:10]2)[NH:7]1.O.[NH2:14][C@@H:15]([CH2:16][OH:17])[CH3:18]>>[C:2]1([NH:14][C@@H:15]([CH2:16][OH:17])[CH3:18])=[N:3][S:4](=[O:12])(=[O:13])[c:5]2[c:6]([cH:8][c:9]([Cl:11])[s:10]2)[NH:7]1 has the reaction educts Cl[C:2]1=[N:3][S:4](=[O:1...
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The reaction SMILES (RXNSMILES) C[Si](C)(C)CCOC[n:7]1[cH:8][cH:9][c:10]2[c:11]1[n:12][cH:13][n:14][c:15]2-[c:16]1[cH:17][n:18][c:19]([CH:21]([CH2:22][C:23]#[N:24])[CH2:25][C:26]#[N:27])[s:20]1.ClCCl.O=C(O)C(F)(F)F>>[nH:7]1[cH:8][cH:9][c:10]2[c:11]1[n:12][cH:13][n:14][c:15]2-[c:16]1[cH:17][n:18][c:19]([CH:21]([CH2:22][C...
The reaction SMILES (RXNSMILES) C[Si](C)(C)CCOC[n:7]1[cH:8][cH:9][c:10]2[c:11]1[n:12][cH:13][n:14][c:15]2-[c:16]1[cH:17][n:18][c:19]([CH:21]([CH2:22][C:23]#[N:24])[CH2:25][C:26]#[N:27])[s:20]1.ClCCl.O=C(O)C(F)(F)F>>[nH:7]1[cH:8][cH:9][c:10]2[c:11]1[n:12][cH:13][n:14][c:15]2-[c:16]1[cH:17][n:18][c:19]([CH:21]([CH2:22][C...
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The RXNSMILES CC(C)(C#N)N=NC(C)(C)C#N.Cc1ccccc1.NCN.[C:1]([C:2](=[CH2:3])[CH3:4])(=[O:5])[O-:6].[CH2:7]([CH2:8][CH2:9][CH3:10])[Sn+:11]([CH2:12][CH2:13][CH2:14][CH3:15])[CH2:16][CH2:17][CH2:18][CH3:19].[C:20]([C:21](=[CH2:22])[CH3:23])(=[O:24])[O:25][CH2:26][CH:27]1[CH2:28][O:29]1>>[C:1]([C:2](=[CH2:3])[CH3:4])(=[O:5])...
The RXNSMILES CC(C)(C#N)N=NC(C)(C)C#N.Cc1ccccc1.NCN.[C:1]([C:2](=[CH2:3])[CH3:4])(=[O:5])[O-:6].[CH2:7]([CH2:8][CH2:9][CH3:10])[Sn+:11]([CH2:12][CH2:13][CH2:14][CH3:15])[CH2:16][CH2:17][CH2:18][CH3:19].[C:20]([C:21](=[CH2:22])[CH3:23])(=[O:24])[O:25][CH2:26][CH:27]1[CH2:28][O:29]1>>[C:1]([C:2](=[CH2:3])[CH3:4])(=[O:5])...
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The reaction SMILES string [CH3:18][CH2:19][N:20]([CH2:21][CH3:22])[CH2:23][CH3:24].[CH3:25][C:26](=[O:27])[CH3:28].[NH2:4][CH2:5][CH2:6][S:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([CH2:14][N:15]([CH3:16])[CH3:17])[o:13]1.[S:1]=[C:2]=[S:3]>>[S:1]=[C:2]=[N:4][CH2:5][CH2:6][S:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([CH2:14][N:15]...
The reaction SMILES string [CH3:18][CH2:19][N:20]([CH2:21][CH3:22])[CH2:23][CH3:24].[CH3:25][C:26](=[O:27])[CH3:28].[NH2:4][CH2:5][CH2:6][S:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([CH2:14][N:15]([CH3:16])[CH3:17])[o:13]1.[S:1]=[C:2]=[S:3]>>[S:1]=[C:2]=[N:4][CH2:5][CH2:6][S:7][CH2:8][c:9]1[cH:10][cH:11][c:12]([CH2:14][N:15]...
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The reaction SMILES string CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCl.O=C([O-])O.[Na+].O=[CH:36][CH2:37][CH2:38][CH2:39][CH2:40][C:41](=[O:42])[O:43][CH3:44].[F:1][c:2]1[cH:3][c:4]([CH:8]2[CH2:9][NH:10][CH2:11][CH2:12][CH:13]2[CH2:14][N:15]([C:16]([O:17][C:18]([CH3:19])([CH3:20])[CH3:21])=[O:22])[C@H:23]([CH3:24])[c:25]2...
The reaction SMILES string CC(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCl.O=C([O-])O.[Na+].O=[CH:36][CH2:37][CH2:38][CH2:39][CH2:40][C:41](=[O:42])[O:43][CH3:44].[F:1][c:2]1[cH:3][c:4]([CH:8]2[CH2:9][NH:10][CH2:11][CH2:12][CH:13]2[CH2:14][N:15]([C:16]([O:17][C:18]([CH3:19])([CH3:20])[CH3:21])=[O:22])[C@H:23]([CH3:24])[c:25]2...
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The RXNSMILES C1CCC([n:10]2[n:9][c:8](-[c:4]3[cH:3][c:2]([NH2:1])[cH:7][cH:6][cH:5]3)[c:16]3[c:11]2[cH:12][cH:13][c:14]([C:17](=[O:18])[NH2:19])[cH:15]3)OC1.CCN=C=NCCCN(C)C.O[C:35]([CH2:34][c:28]1[c:27]([Cl:26])[cH:32][c:31]([Cl:33])[cH:30][cH:29]1)=[O:36]>>[NH:1]([c:2]1[cH:3][c:4](-[c:8]2[n:9][nH:10][c:11]3[cH:12][cH:...
The RXNSMILES C1CCC([n:10]2[n:9][c:8](-[c:4]3[cH:3][c:2]([NH2:1])[cH:7][cH:6][cH:5]3)[c:16]3[c:11]2[cH:12][cH:13][c:14]([C:17](=[O:18])[NH2:19])[cH:15]3)OC1.CCN=C=NCCCN(C)C.O[C:35]([CH2:34][c:28]1[c:27]([Cl:26])[cH:32][c:31]([Cl:33])[cH:30][cH:29]1)=[O:36]>>[NH:1]([c:2]1[cH:3][c:4](-[c:8]2[n:9][nH:10][c:11]3[cH:12][cH:...
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The RXNSMILES [Br:15][CH2:16][c:17]1[cH:18][s:19][cH:20][c:21]1[CH2:22][Br:23].[C:9](=[O:10])([O-:11])[O-:12].[CH3:25][N:26]([CH3:27])[CH:28]=[O:29].[ClH:1].[K+:13].[K+:14].[NH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8].[OH2:24]>>[N:2]1([CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8])[CH2:16][c:17]2[cH:18][s:19][cH:20][c:21]2[...
The RXNSMILES [Br:15][CH2:16][c:17]1[cH:18][s:19][cH:20][c:21]1[CH2:22][Br:23].[C:9](=[O:10])([O-:11])[O-:12].[CH3:25][N:26]([CH3:27])[CH:28]=[O:29].[ClH:1].[K+:13].[K+:14].[NH2:2][CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8].[OH2:24]>>[N:2]1([CH2:3][C:4](=[O:5])[O:6][CH2:7][CH3:8])[CH2:16][c:17]2[cH:18][s:19][cH:20][c:21]2[...
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The reaction SMILES [CH3:1][c:2]1[c:3]([CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([OH:21])[cH:19][cH:20]2)[n:4][c:5](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[o:6]1.[CH3:35][N:36]([CH3:37])[CH:38]=[O:39].[Cl:22][CH2:23][c:24]1[c:25]([C:26](=[O:27])[O:28][CH2:29][CH3:30])[cH:31][cH:32][cH:33][n:34]1.[H-:40].[Na+:41].[OH...
The reaction SMILES [CH3:1][c:2]1[c:3]([CH2:13][O:14][c:15]2[cH:16][cH:17][c:18]([OH:21])[cH:19][cH:20]2)[n:4][c:5](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[o:6]1.[CH3:35][N:36]([CH3:37])[CH:38]=[O:39].[Cl:22][CH2:23][c:24]1[c:25]([C:26](=[O:27])[O:28][CH2:29][CH3:30])[cH:31][cH:32][cH:33][n:34]1.[H-:40].[Na+:41].[OH...
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The RXNSMILES I[c:2]1[cH:3][c:4]2[c:5]([n:18][cH:19]1)[NH:6][CH2:7][CH2:8][N:9]2[C:10](=[O:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.OB(O)[c:22]1[cH:21][n:20][cH:25][cH:24][cH:23]1>>[c:2]1(-[c:22]2[cH:21][n:20][cH:25][cH:24][cH:23]2)[cH:3][c:4]2[c:5]([n:18][cH:19]1)[NH:6][CH2:7][CH2:8][N:9]2[C:10](=[O:11])[c:12]1...
The RXNSMILES I[c:2]1[cH:3][c:4]2[c:5]([n:18][cH:19]1)[NH:6][CH2:7][CH2:8][N:9]2[C:10](=[O:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1.OB(O)[c:22]1[cH:21][n:20][cH:25][cH:24][cH:23]1>>[c:2]1(-[c:22]2[cH:21][n:20][cH:25][cH:24][cH:23]2)[cH:3][c:4]2[c:5]([n:18][cH:19]1)[NH:6][CH2:7][CH2:8][N:9]2[C:10](=[O:11])[c:12]1...
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The reaction SMILES string CO.O=C[O-].[NH4+].O=[N+:14]([O-])[c:11]1[c:10]([O:17][CH3:18])[cH:9][cH:8][c:7]2[n:6]([CH3:19])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:13][c:12]21.[Pd]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6]([CH3:19])[c:7]2[cH:8][cH:9][c:10]([O:17][CH3:18])[c:11]([NH2:14])[c:12]2[cH:13]1 has the reaction educts CO...
The reaction SMILES string CO.O=C[O-].[NH4+].O=[N+:14]([O-])[c:11]1[c:10]([O:17][CH3:18])[cH:9][cH:8][c:7]2[n:6]([CH3:19])[c:5]([C:3]([O:2][CH3:1])=[O:4])[cH:13][c:12]21.[Pd]>>[CH3:1][O:2][C:3](=[O:4])[c:5]1[n:6]([CH3:19])[c:7]2[cH:8][cH:9][c:10]([O:17][CH3:18])[c:11]([NH2:14])[c:12]2[cH:13]1 has the reaction educts CO...
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The RXNSMILES Br[Br:1].CC(=O)O.[F:3][C:4]1([CH2:12][C:13](=[O:14])[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[NH:5][C:6]([S:10][CH3:11])=[N:7][CH:8]=[CH:9]1>>[Br:1][CH:12]([C:4]1([F:3])[NH:5][C:6]([S:10][CH3:11])=[N:7][CH:8]=[CH:9]1)[C:13](=[O:14])[c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1 has the starting materials ...
The RXNSMILES Br[Br:1].CC(=O)O.[F:3][C:4]1([CH2:12][C:13](=[O:14])[c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[NH:5][C:6]([S:10][CH3:11])=[N:7][CH:8]=[CH:9]1>>[Br:1][CH:12]([C:4]1([F:3])[NH:5][C:6]([S:10][CH3:11])=[N:7][CH:8]=[CH:9]1)[C:13](=[O:14])[c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1 has the starting materials ...
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The reaction SMILES O=[CH:26][c:25]1[cH:24][c:23]([O:22][CH:21]([F:20])[F:31])[cH:30][cH:29][cH:28]1.[N:1]1([c:7]2[cH:8][cH:9][c:10]3[n:11]([n:12]2)[c:13]([C:16]([F:17])([F:18])[F:19])[n:14][n:15]3)[CH2:2][CH2:3][NH:4][CH2:5][CH2:6]1>>[N:1]1([c:7]2[cH:8][cH:9][c:10]3[n:11]([n:12]2)[c:13]([C:16]([F:17])([F:18])[F:19])[n...
The reaction SMILES O=[CH:26][c:25]1[cH:24][c:23]([O:22][CH:21]([F:20])[F:31])[cH:30][cH:29][cH:28]1.[N:1]1([c:7]2[cH:8][cH:9][c:10]3[n:11]([n:12]2)[c:13]([C:16]([F:17])([F:18])[F:19])[n:14][n:15]3)[CH2:2][CH2:3][NH:4][CH2:5][CH2:6]1>>[N:1]1([c:7]2[cH:8][cH:9][c:10]3[n:11]([n:12]2)[c:13]([C:16]([F:17])([F:18])[F:19])[n...
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The reaction SMILES (RXNSMILES) CCC(C)=O.Cl[CH2:4][CH2:5][CH:6]([C:7]#[C:8][CH2:9][CH2:10][CH3:11])[OH:12].[I-:1].[Na+]>>[I:1][CH2:4][CH2:5][CH:6]([C:7]#[C:8][CH2:9][CH2:10][CH3:11])[OH:12] has the reaction educts CCC(C)=O, Cl[CH2:4][CH2:5][CH:6]([C:7]#[C:8][CH2:9][CH2:10][CH3:11])[OH:12], and [I-:1].[Na+] and the reac...
The reaction SMILES (RXNSMILES) CCC(C)=O.Cl[CH2:4][CH2:5][CH:6]([C:7]#[C:8][CH2:9][CH2:10][CH3:11])[OH:12].[I-:1].[Na+]>>[I:1][CH2:4][CH2:5][CH:6]([C:7]#[C:8][CH2:9][CH2:10][CH3:11])[OH:12] has the reaction educts CCC(C)=O, Cl[CH2:4][CH2:5][CH:6]([C:7]#[C:8][CH2:9][CH2:10][CH3:11])[OH:12], and [I-:1].[Na+] and the reac...
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The reaction SMILES [CH3:17][S-:18].[Cl:1][c:2]1[n:3][c:4]([CH2:15][I:16])[cH:5][c:6]([N:8]2[CH:9]([CH3:14])[CH2:10][O:11][CH2:12][CH2:13]2)[n:7]1.[Na+:19].[O:20]=[CH:21][N:22]([CH3:23])[CH3:24]>>[Cl:1][c:2]1[n:3][c:4]([CH2:15][S:18][CH3:17])[cH:5][c:6]([N:8]2[CH:9]([CH3:14])[CH2:10][O:11][CH2:12][CH2:13]2)[n:7]1 has t...
The reaction SMILES [CH3:17][S-:18].[Cl:1][c:2]1[n:3][c:4]([CH2:15][I:16])[cH:5][c:6]([N:8]2[CH:9]([CH3:14])[CH2:10][O:11][CH2:12][CH2:13]2)[n:7]1.[Na+:19].[O:20]=[CH:21][N:22]([CH3:23])[CH3:24]>>[Cl:1][c:2]1[n:3][c:4]([CH2:15][S:18][CH3:17])[cH:5][c:6]([N:8]2[CH:9]([CH3:14])[CH2:10][O:11][CH2:12][CH2:13]2)[n:7]1 has t...
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The reaction SMILES string CO.[F:1][c:2]1[cH:3][c:4]2[c:5]([n:6][c:7]3[n:8]([CH3:18])[cH:9][c:10]([C:15](=[O:16])[OH:17])[c:11](=[O:14])[c:12]3[cH:13]2)[cH:19][c:20]1[N:21]1[CH2:22][CH2:23][CH:24]([NH:27][c:28]2[cH:29][cH:30][c:31]([F:34])[cH:32][cH:33]2)[CH2:25][CH2:26]1.[OH-].[OH:36][CH2:37][CH2:38][N+:39]([CH3:40])(...
The reaction SMILES string CO.[F:1][c:2]1[cH:3][c:4]2[c:5]([n:6][c:7]3[n:8]([CH3:18])[cH:9][c:10]([C:15](=[O:16])[OH:17])[c:11](=[O:14])[c:12]3[cH:13]2)[cH:19][c:20]1[N:21]1[CH2:22][CH2:23][CH:24]([NH:27][c:28]2[cH:29][cH:30][c:31]([F:34])[cH:32][cH:33]2)[CH2:25][CH2:26]1.[OH-].[OH:36][CH2:37][CH2:38][N+:39]([CH3:40])(...
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The reaction SMILES CC[O:3][C:4]([CH2:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH3:18])=[O:19].Cl.[Cl-].[Na+].[Na+].[OH-]>>[O:3]=[C:4]([CH2:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH3:18])[OH:19] has the educts CC[O:3][C:4]([CH...
The reaction SMILES CC[O:3][C:4]([CH2:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH3:18])=[O:19].Cl.[Cl-].[Na+].[Na+].[OH-]>>[O:3]=[C:4]([CH2:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH3:18])[OH:19] has the educts CC[O:3][C:4]([CH...
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The reaction SMILES (RXNSMILES) Br[CH2:21][CH2:22][O:23][C:24]([CH3:25])=[O:26].CC#N.[NH2:1][c:2]1[cH:3][c:4]([OH:19])[c:5]([C:6](=[O:7])[NH:8][CH2:9][CH2:10][N:11]([CH2:12][CH3:13])[CH2:14][CH3:15])[cH:16][c:17]1[Cl:18]>>[NH2:1][c:2]1[cH:3][c:4]([O:19][CH2:21][CH2:22][O:23][C:24]([CH3:25])=[O:26])[c:5]([C:6](=[O:7])[N...
The reaction SMILES (RXNSMILES) Br[CH2:21][CH2:22][O:23][C:24]([CH3:25])=[O:26].CC#N.[NH2:1][c:2]1[cH:3][c:4]([OH:19])[c:5]([C:6](=[O:7])[NH:8][CH2:9][CH2:10][N:11]([CH2:12][CH3:13])[CH2:14][CH3:15])[cH:16][c:17]1[Cl:18]>>[NH2:1][c:2]1[cH:3][c:4]([O:19][CH2:21][CH2:22][O:23][C:24]([CH3:25])=[O:26])[c:5]([C:6](=[O:7])[N...
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The reaction SMILES (RXNSMILES) C1CCOC1.[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6](-[c:21]2[cH:22][cH:23][c:24]([O:27][c:28]3[cH:29][cH:30][c:31]([Cl:34])[cH:32][cH:33]3)[cH:25][cH:26]2)[cH:7][c:8](-[c:10]2[cH:11][cH:12][c:13]([O:16][CH2:17][C@H:18]3[O:19][CH2:20]3)[cH:14][cH:15]2)[n:9]1.[CH3:35][NH:36][CH3:37]>>[CH2:1]...
The reaction SMILES (RXNSMILES) C1CCOC1.[CH2:1]([CH2:2][CH2:3][CH3:4])[c:5]1[n:6](-[c:21]2[cH:22][cH:23][c:24]([O:27][c:28]3[cH:29][cH:30][c:31]([Cl:34])[cH:32][cH:33]3)[cH:25][cH:26]2)[cH:7][c:8](-[c:10]2[cH:11][cH:12][c:13]([O:16][CH2:17][C@H:18]3[O:19][CH2:20]3)[cH:14][cH:15]2)[n:9]1.[CH3:35][NH:36][CH3:37]>>[CH2:1]...
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The reaction SMILES string O=S(Cl)[Cl:20].O[CH2:6][CH:5]([CH2:1][CH2:2][CH2:3][CH3:4])[CH2:8][c:9]1[c:10]([Cl:17])[c:11]([Cl:16])[c:12]([Cl:15])[cH:13][cH:14]1>>[CH2:1]([CH2:2][CH2:3][CH3:4])[CH:5]([CH2:6][Cl:20])[CH2:8][c:9]1[c:10]([Cl:17])[c:11]([Cl:16])[c:12]([Cl:15])[cH:13][cH:14]1 has the starting materials O=S(Cl...
The reaction SMILES string O=S(Cl)[Cl:20].O[CH2:6][CH:5]([CH2:1][CH2:2][CH2:3][CH3:4])[CH2:8][c:9]1[c:10]([Cl:17])[c:11]([Cl:16])[c:12]([Cl:15])[cH:13][cH:14]1>>[CH2:1]([CH2:2][CH2:3][CH3:4])[CH:5]([CH2:6][Cl:20])[CH2:8][c:9]1[c:10]([Cl:17])[c:11]([Cl:16])[c:12]([Cl:15])[cH:13][cH:14]1 has the starting materials O=S(Cl...
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The reaction SMILES (RXNSMILES) [C:11]([CH3:12])(=[O:13])[N:14]1[C:15](=[O:25])[O:16][CH2:17][CH:18]1[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[C:26]([CH3:27])([CH3:28])([CH3:29])[SiH2:30][O:31][C:32]([c:33]1[c:34]([O:43][CH3:44])[n:35][cH:36][cH:37][c:38]1[C:39]([CH2:40][CH3:41])=[O:42])([CH3:45])[CH3:46].[CH2:47]1[...
The reaction SMILES (RXNSMILES) [C:11]([CH3:12])(=[O:13])[N:14]1[C:15](=[O:25])[O:16][CH2:17][CH:18]1[c:19]1[cH:20][cH:21][cH:22][cH:23][cH:24]1.[C:26]([CH3:27])([CH3:28])([CH3:29])[SiH2:30][O:31][C:32]([c:33]1[c:34]([O:43][CH3:44])[n:35][cH:36][cH:37][c:38]1[C:39]([CH2:40][CH3:41])=[O:42])([CH3:45])[CH3:46].[CH2:47]1[...
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The reaction SMILES C1CCOC1.CO[C:16]([c:15]1[cH:14][cH:13][c:12]([S:11][CH2:10][CH2:9][CH2:8][Cl:7])[cH:21][cH:20]1)=[O:17].O.[Al+3].[H-].[H-].[H-].[H-].[Li+]>>[Cl:7][CH2:8][CH2:9][CH2:10][S:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][OH:17])[cH:20][cH:21]1 has the educts C1CCOC1, CO[C:16]([c:15]1[cH:14][cH:13][c:12]([S:11...
The reaction SMILES C1CCOC1.CO[C:16]([c:15]1[cH:14][cH:13][c:12]([S:11][CH2:10][CH2:9][CH2:8][Cl:7])[cH:21][cH:20]1)=[O:17].O.[Al+3].[H-].[H-].[H-].[H-].[Li+]>>[Cl:7][CH2:8][CH2:9][CH2:10][S:11][c:12]1[cH:13][cH:14][c:15]([CH2:16][OH:17])[cH:20][cH:21]1 has the educts C1CCOC1, CO[C:16]([c:15]1[cH:14][cH:13][c:12]([S:11...
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The RXNSMILES CCO.[CH3:1][c:2]1[c:3]([C:7](=[CH2:8])[c:9]2[cH:10][cH:11][cH:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]23)[n:4][cH:5][nH:6]1.[Pd]>>[CH3:1][c:2]1[c:3]([CH:7]([CH3:8])[c:9]2[cH:10][cH:11][cH:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]23)[n:4][cH:5][nH:6]1 has the reaction educts CCO, [CH3:1][c:2]1[c:3](...
The RXNSMILES CCO.[CH3:1][c:2]1[c:3]([C:7](=[CH2:8])[c:9]2[cH:10][cH:11][cH:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]23)[n:4][cH:5][nH:6]1.[Pd]>>[CH3:1][c:2]1[c:3]([CH:7]([CH3:8])[c:9]2[cH:10][cH:11][cH:12][c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]23)[n:4][cH:5][nH:6]1 has the reaction educts CCO, [CH3:1][c:2]1[c:3](...
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The reaction SMILES string CC(C)(C)[Si](C)(C)[O:79][CH2:78][CH2:77][N:46]([CH2:39][c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1)[C:47](=[O:48])[c:49]1[n:50][c:51]([CH2:64][C:65]2([c:70]3[cH:71][cH:72][c:73]([Cl:76])[cH:74][cH:75]3)[CH2:66][CH2:67][CH2:68][CH2:69]2)[n:52][c:53]([OH:63])[c:54]1[O:55][CH2:56][c:57]1[cH:58][...
The reaction SMILES string CC(C)(C)[Si](C)(C)[O:79][CH2:78][CH2:77][N:46]([CH2:39][c:40]1[cH:41][cH:42][cH:43][cH:44][cH:45]1)[C:47](=[O:48])[c:49]1[n:50][c:51]([CH2:64][C:65]2([c:70]3[cH:71][cH:72][c:73]([Cl:76])[cH:74][cH:75]3)[CH2:66][CH2:67][CH2:68][CH2:69]2)[n:52][c:53]([OH:63])[c:54]1[O:55][CH2:56][c:57]1[cH:58][...
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The reaction SMILES Cl[C:14]([c:13]1[c:12]([F:11])[cH:20][cH:19][c:18]([N+:21](=[O:22])[O-:23])[cH:17]1)=[O:15].[NH2:1][c:2]1[c:3]([OH:10])[cH:4][cH:5][c:6]([O:8][CH3:9])[cH:7]1>>[NH:1]([c:2]1[c:3]([OH:10])[cH:4][cH:5][c:6]([O:8][CH3:9])[cH:7]1)[C:14]([c:13]1[c:12]([F:11])[cH:20][cH:19][c:18]([N+:21](=[O:22])[O-:23])[c...
The reaction SMILES Cl[C:14]([c:13]1[c:12]([F:11])[cH:20][cH:19][c:18]([N+:21](=[O:22])[O-:23])[cH:17]1)=[O:15].[NH2:1][c:2]1[c:3]([OH:10])[cH:4][cH:5][c:6]([O:8][CH3:9])[cH:7]1>>[NH:1]([c:2]1[c:3]([OH:10])[cH:4][cH:5][c:6]([O:8][CH3:9])[cH:7]1)[C:14]([c:13]1[c:12]([F:11])[cH:20][cH:19][c:18]([N+:21](=[O:22])[O-:23])[c...
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The reaction SMILES string CC(C)(C)OC(=O)[NH:7][CH:8]([C:9](=[O:10])[N:11]1[CH2:12][CH2:13][S:14](=[O:17])(=[O:18])[CH2:15][CH2:16]1)[CH3:19].ClCCl.O=C(O)C(F)(F)F>>[NH2:7][CH:8]([C:9](=[O:10])[N:11]1[CH2:12][CH2:13][S:14](=[O:17])(=[O:18])[CH2:15][CH2:16]1)[CH3:19] has the starting materials CC(C)(C)OC(=O)[NH:7][CH:8](...
The reaction SMILES string CC(C)(C)OC(=O)[NH:7][CH:8]([C:9](=[O:10])[N:11]1[CH2:12][CH2:13][S:14](=[O:17])(=[O:18])[CH2:15][CH2:16]1)[CH3:19].ClCCl.O=C(O)C(F)(F)F>>[NH2:7][CH:8]([C:9](=[O:10])[N:11]1[CH2:12][CH2:13][S:14](=[O:17])(=[O:18])[CH2:15][CH2:16]1)[CH3:19] has the starting materials CC(C)(C)OC(=O)[NH:7][CH:8](...
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The reaction SMILES string Br[CH2:39][CH2:38][Br:37].CCCCCC.CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].[K+].[K+].[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([C:19]([c:20]2[cH:21][c:22]([O:26][CH:27]([CH3:28])[CH3:29])[cH:23][cH:24][cH:25]2)=[O:30])[c:10]2[cH:11][c:12]([O:17][CH3:18])[c:13]([OH:16])[cH:14][c:15]12>>[...
The reaction SMILES string Br[CH2:39][CH2:38][Br:37].CCCCCC.CCOC(C)=O.CN(C)C=O.O=C([O-])[O-].[K+].[K+].[CH2:1]([CH3:2])[O:3][C:4](=[O:5])[c:6]1[cH:7][n:8][c:9]([C:19]([c:20]2[cH:21][c:22]([O:26][CH:27]([CH3:28])[CH3:29])[cH:23][cH:24][cH:25]2)=[O:30])[c:10]2[cH:11][c:12]([O:17][CH3:18])[c:13]([OH:16])[cH:14][c:15]12>>[...
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The reaction SMILES string Br[Br:15].CO.[NH2:1][c:2]1[c:3]([N+:12](=[O:13])[O-:14])[cH:4][c:5]([S:8](=[O:9])(=[O:10])[NH2:11])[cH:6][cH:7]1>>[NH2:1][c:2]1[c:3]([N+:12](=[O:13])[O-:14])[cH:4][c:5]([S:8](=[O:9])(=[O:10])[NH2:11])[cH:6][c:7]1[Br:15] has the educts Br[Br:15], CO, and [NH2:1][c:2]1[c:3]([N+:12](=[O:13])[O-:...
The reaction SMILES string Br[Br:15].CO.[NH2:1][c:2]1[c:3]([N+:12](=[O:13])[O-:14])[cH:4][c:5]([S:8](=[O:9])(=[O:10])[NH2:11])[cH:6][cH:7]1>>[NH2:1][c:2]1[c:3]([N+:12](=[O:13])[O-:14])[cH:4][c:5]([S:8](=[O:9])(=[O:10])[NH2:11])[cH:6][c:7]1[Br:15] has the educts Br[Br:15], CO, and [NH2:1][c:2]1[c:3]([N+:12](=[O:13])[O-:...
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Dataset Details

Dataset Description

The open reaction database is a database of chemical reactions and their conditions

  • Curated by:
  • License: CC BY SA 4.0

Dataset Sources

Citation

BibTeX:

@article{Kearnes_2021,
  doi = {10.1021/jacs.1c09820},
  url = {https://doi.org/10.1021%2Fjacs.1c09820},
  year = 2021,
  month = {nov},
  publisher = {American Chemical Society ({ACS})},
  volume = {143},
  number = {45},
  pages = {18820--18826},
  author = {Steven M. Kearnes and Michael R. Maser
  and Michael Wleklinski and Anton Kast and Abigail G. Doyle
  and Spencer D. Dreher and Joel M. Hawkins
  and Klavs F. Jensen and Connor W. Coley},
  title = {The Open Reaction Database},
  journal = {J. Am. Chem. Soc.}
}
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