smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC1=CC=C(C=N1)C1(CNCC1)CCO>Br>Br.BrCCC1(CNCC1)C=1C=CC(=NC1)O | 3 |
C(=C)[B-](F)(F)F.[K+].ClC1=CC2=C(C(=N1)C1CC1)CNC2=O>O.C1CCCO1.C(C)(=O)OCC.C(=O)([O-])[O-].[Cs+].[Cs+].ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>C1(CC1)C1=NC(=CC2=C1CNC2=O)C=C | 3 |
ClC1=CC(=C(N=N1)OC1=C(C=CC=C1)C1CC1)O>ClCCl.CCN(CC)CC.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>FC(S(=O)(=O)OC1=C(N=NC(=C1)Cl)OC1=C(C=CC=C1)C1CC1)(F)F | 3 |
C(C)(C)(C)OC(=O)N1CC(CCC1)[C@H]1SCC(N1C(=O)OCC1=CC=CC=C1)C(NC=1SC=C(N1)C1=CC=C(C=C1)C(NC1CC1)=O)=O>ClCCl.C(=O)(C(F)(F)F)O>C(C1=CC=CC=C1)OC(=O)N1[C@H](SCC1C(NC=1SC=C(N1)C1=CC=C(C=C1)C(NC1CC1)=O)=O)C1CNCCC1 | 3 |
[CH3:1][C:2]([CH2:17][CH2:18][CH:19]=[C:20]([CH3:32])[CH2:21][CH2:22][CH:23]=[C:24]([CH3:31])[CH2:25][CH2:26][CH:27]=[C:28]([CH3:30])[CH3:29])=[CH:3][CH2:4][CH2:5][C:6]([O:8][CH2:9][C:10]([CH2:15][OH:16])([CH2:13][OH:14])[CH2:11][OH:12])=[O:7]>O>[CH3:1][C:2]([CH2:17][CH2:18][CH:19]=[C:20]([CH3:32])[CH2:21][CH2:22][CH:2... | 2 |
BrC=1C(=CC(=NC1)Cl)C.O1CCC(CC1)N1N=CC(=C1)B1OC(C(O1)(C)C)(C)C>>ClC1=NC=C(C(=C1)C)C=1C=NN(C1)C1CCOCC1 | 5 |
[F:1][C:2]1[C:7]([NH2:8])=[CH:6][CH:5]=[C:4]([F:9])[C:3]=1[NH:10][C:11]1[C:16]([C:17]2[N:25]=[CH:24][N:23]=[C:22]3[C:18]=2[N:19]=[CH:20][N:21]3[CH:26]2[CH2:31][CH2:30][CH2:29][CH2:28][O:27]2)=[CH:15][CH:14]=[CH:13][N:12]=1.[Cl:32][C:33]1[S:37][C:36]([S:38](Cl)(=[O:40])=[O:39])=[CH:35][CH:34]=1.N1C=CC=CC=1>ClCCl>[Cl:32]... | 1 |
FC1=C(C=CC(=C1)N1CCOCC1)[N+](=O)[O-]>CC#N.C(C)(=O)OCC.N1CCCCC1.C(O)([O-])=O.[Na+]>[N+](=O)([O-])C1=C(C=C(C=C1)N1CCOCC1)N1CCCCC1 | 3 |
[CH2:1]([NH:3][C:4]([C:6]1[C:14]2[C:9](=[N:10][CH:11]=[C:12](Br)[N:13]=2)[N:8](COCC[Si](C)(C)C)[CH:7]=1)=[O:5])[CH3:2].C(NC(C1C2C(=NC=C(Br)N=2)N(COCC[Si](C)(C)C)C=1)=O)(C)C.[C:48]([C:52]1[CH:53]=[C:54]([OH:58])[CH:55]=[CH:56][CH:57]=1)([CH3:51])([CH3:50])[CH3:49].C(C1C=C(O)C=CC=1)#N>>[CH2:1]([NH:3][C:4]([C:6]1[C:14]2[C... | 2 |
O[C@H](CC)[C@@H](N([C:12]1[CH:17]=[CH:16][C:15]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)=[CH:14][CH:13]=1)C(OC)=O)C(O)=O.O[C@@H:27]([CH2:49][CH3:50])[C@@H:28]([N:32]([C:37]1C=CC(C2C=CC=CC=2)=CC=1)[C:33]([O:35]C)=[O:34])[C:29]([OH:31])=[O:30].CCN(CC)CC.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F>C(Cl)Cl>[C... | 1 |
COC(=O)C(O)=CC(=O)N(CC1C=CC(Cl)=C(Cl)C=1)C.C=O.[CH3:23][N:24]1[CH2:29][CH2:28][N:27]([CH2:30][CH2:31][NH2:32])[CH2:26][CH2:25]1.[Cl:33][C:34]1[CH:35]=[C:36]([CH:50]=[CH:51][C:52]=1[Cl:53])[CH2:37][N:38]([CH3:49])[C:39]([C:41]1[CH2:42]N(C)[C:44](=[O:47])[C:45]=1[OH:46])=[O:40]>>[Cl:33][C:34]1[CH:35]=[C:36]([CH:50]=[CH:5... | 1 |
[Cl:1][C:2]1[C:10]2[C:9]3=[CH:11][C:12](=[O:15])[CH2:13][CH2:14][C:8]3([CH2:16][CH2:17][CH3:18])[O:7][C:6]=2[CH:5]=[C:4]([O:19]C)[C:3]=1[Cl:21].Cl.N1C=CC=CC=1>>[Cl:1][C:2]1[C:10]2[C:9]3=[CH:11][C:12](=[O:15])[CH2:13][CH2:14][C:8]3([CH2:16][CH2:17][CH3:18])[O:7][C:6]=2[CH:5]=[C:4]([OH:19])[C:3]=1[Cl:21] | 1 |
C(C#C)(=O)OCC.OC1=C(C=O)C=CC(=C1)C(F)(F)F>ClCCl.CN1CCOCC1>C(=O)C1=C(O/C=C/C(=O)OCC)C=C(C=C1)C(F)(F)F | 3 |
Cl.C(C1=CC=CC=C1)N1CCC(CC1)NS(=O)(=O)C1=C(C=CC(=C1)S(=O)(=O)C1=CC=C(C=C1)F)C>>FC1=CC=C(C=C1)S(=O)(=O)C=1C=CC(=C(C1)S(=O)(=O)NC1CCNCC1)C | 5 |
[CH3:1][C:2]1[CH:3]=[CH:4][C:5]([S:9][C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][C:15]=2[N:16]2[CH2:21][CH2:20][NH:19][CH2:18][CH2:17]2)=[C:6]([CH3:8])[CH:7]=1.[Cl:22][C:23]1[CH:28]=[CH:27][C:26]([S:29]([OH:32])(=[O:31])=[O:30])=[CH:25][CH:24]=1>C(OCC)(=O)C>[CH3:1][C:2]1[CH:3]=[CH:4][C:5]([S:9][C:10]2[CH:11]=[CH:12][CH:13]=[... | 2 |
COC(=O)C1=CC=C(C=C1)B(O)O.BrC1=CC=C(OCC2CCN(CC2)CC2(CCCCC2)F)C=C1>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P([C-]2C=CC=C2)C3=CC=CC=C3.Cl[Pd]Cl.[Fe+2]>FC1(CCCCC1)CN1CCC(CC1)COC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)OC | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:11])[CH2:9][CH3:10])=[CH:4][CH:3]=1.[Br:12]Br>C(OCC)C>[Br:12][CH:9]([CH3:10])[C:8]([C:5]1[CH:4]=[CH:3][C:2]([F:1])=[CH:7][CH:6]=1)=[O:11] | 2 |
Br[C:2]1[N:6]=[C:5]([C:7]2[CH:8]=[CH:9][C:10]([O:15][CH:16]([CH3:18])[CH3:17])=[C:11]([CH:14]=2)[C:12]#[N:13])[S:4][N:3]=1.[CH2:19]([C:21]1[C:26](/[CH:27]=[CH:28]/[O:29][CH3:30])=[CH:25][CH:24]=[CH:23][C:22]=1B1OC(C)(C)C(C)(C)O1)[CH3:20].P([O-])([O-])([O-])=O.[K+].[K+].[K+]>CN(C)C=O.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C... | 1 |
O1CCCC=C1.BrC1=C(C=C(C=C1CO)O)F>>BrC1=C(C=C(OC2OCCCC2)C=C1COC1OCCCC1)F | 5 |
C[Si](C)(C)Cl.OC1(CCCCC1)CC(CN(C(OCC[Si](C)(C)C)=O)C)N.Cl.FC=1C=C(C=CC1)[C@@](CCCCOC)(O)[C@H]1CNCCC1>>FC=1C=C(C=CC1)[C@@](CCCCOC)(O)[C@H]1CN(CCC1)C(=O)NC(CN(C(=O)OCC[Si](C)(C)C)C)CC1(CCCCC1)O | 5 |
C(C1=CC=CC=C1)OC(=O)N([C@H](C(=O)O)C)C.C(C)(C)(C)OC(=O)N1C2C(C(C1)OC1=CC=CC=C1)N(CC2)C(C(C(C)C)N)=O>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(C)(C)OC(=O)N1C2C(C(C1)OC1=CC=CC=C1)N(CC2)C(C(C(C)C)NC(C(C)N(C)C(=O)OCC2=CC=CC=C2)=O)=O | 3 |
N1CCNCC1.CC1=C(C(=CC=C1)C)NC(CCl)=O>>CC1=C(C(=CC=C1)C)NC(CN1CCNCC1)=O | 5 |
N1=CC(=CC=C1)N1N=C2C=CC(=CC2=C1)C1=CC(=NC=C1)C(=O)NC1(CC1)C(=O)O>N(C)(C)C=O.C1CCCO1.CNC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>CN(C(=O)C1(CC1)NC(=O)C1=NC=CC(=C1)C1=CC2=CN(N=C2C=C1)C=1C=NC=CC1)C | 3 |
COC(=O)C=1C=C(C=CC1C=O)C1=CC=CC=C1>>COC(=O)C=1C=C(C=CC1)C1=CC=C(C=C1)CO | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]([C:17]2[N:18]=[CH:19][N:20](C(C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)[CH:21]=2)(O)[CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[CH:5]=[CH:6][CH:7]=1.CC(O)C.[OH-].[Na+]>I.C(Cl)(Cl)Cl>[Cl:1][C:2]1[CH:3]=[C:4]([C:8]([C:17]2[N:18]=[CH:19][NH:20][CH:21]=2)=[CH:9][C:10]2[CH:15]=[CH:14][C... | 1 |
C([O:3][C:4](=[O:15])[C:5]1[CH:10]=[CH:9][C:8]([Cl:11])=[CH:7][C:6]=1[O:12][CH2:13][CH3:14])C.[OH-].[K+].Cl>C(O)C>[Cl:11][C:8]1[CH:9]=[CH:10][C:5]([C:4]([OH:15])=[O:3])=[C:6]([O:12][CH2:13][CH3:14])[CH:7]=1 | 1 |
CI.BrC1=CC(=C(C(=O)O)C(=C1)C)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC1=CC(=C(C(=O)OC)C(=C1)C)F | 3 |
F[C@@H]1C[C@@]2(CCCN2C1)COC=1N=C(C2=C(N1)C(=C(N=C2)C2=CC(=CC1=CC=C(C(=C21)C#C[Si](C(C)C)(C(C)C)C(C)C)F)OCOC)F)N2CC1CCC(C2)N1C(=O)OC(C)(C)C>N(C)(C)C=O.[F-].[Cs+]>F[C@@H]1C[C@@]2(CCCN2C1)COC=1N=C(C2=C(N1)C(=C(N=C2)C2=CC(=CC1=CC=C(C(=C21)C#C)F)OCOC)F)N2CC1CCC(C2)N1C(=O)OC(C)(C)C | 3 |
CC(C)=[O:3].OS(O)(=O)=O.O=[Cr](=O)=O.[CH2:14]1[O:24][C:23]2[C:16](=[C:17]([CH:20]=[CH:21][CH:22]=2)[CH:18]=[O:19])[O:15]1>CC(C)=O>[CH2:14]1[O:24][C:23]2[C:16](=[C:17]([CH:20]=[CH:21][CH:22]=2)[C:18]([OH:3])=[O:19])[O:15]1 | 1 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.C(C)(C)(C)OC(N(CC1=C(C=CC=C1)N)C)=O>C1(=CC=CC=C1)C.CCN(CC)CC>N(=C=O)C1=C(CN(C(OC(C)(C)C)=O)C)C=CC=C1 | 3 |
[CH3:1][O:2][C:3](=[O:20])[CH2:4][CH:5]([NH:9][C:10](=[O:19])[CH2:11][CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)[C:6](=[O:8])C.C(OC(=O)C)(=[O:23])C.OS(O)(=O)=O>O>[CH3:1][O:2][C:3](=[O:20])[CH2:4][CH:5]([NH:9][C:10](=[O:19])[CH2:11][CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)[C:6]([OH:8])=[O:23] | 2 |
C(C)I.C(C)[C@@H]1OC2=C(NC1=O)C=CC(=C2)C(=O)OC>N(C)(C)C=O.O.C(C)(=O)OCC.[H-].[Na+]>C(C)[C@@H]1OC2=C(N(C1=O)CC)C=CC(=C2)C(=O)OC | 3 |
IC1=NN(C2=NC(=CC=C21)C)COCC[Si](C)(C)C>CS(=O)C.[Cu+].[C-]#N>CC1=CC=C2C(=N1)N(N=C2C#N)COCC[Si](C)(C)C | 3 |
C(OC[N:5]1[C:13]2[C:12](=[O:14])[N:11]([CH2:15][CH2:16][CH2:17][CH2:18][C@H:19]([OH:21])[CH3:20])[C:10](=[O:22])[N:9]([CH3:23])[C:8]=2[N:7]=[C:6]1[S:24][CH2:25][CH2:26][Cl:27])C.Cl>C(O)C>[Cl:27][CH2:26][CH2:25][S:24][C:6]1[NH:5][C:13]2[C:12](=[O:14])[N:11]([CH2:15][CH2:16][CH2:17][CH2:18][C@H:19]([OH:21])[CH3:20])[C:10... | 1 |
C(=O)([O-])[O-].[K+].[K+].Cl.[N:8]1([C:14]2[C:18]3[CH:19]=[CH:20][CH:21]=[CH:22][C:17]=3[S:16][N:15]=2)[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]1.S(C1C=CC(C)=CC=1)(O[CH2:27][CH2:28][C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=1[N+:35]([O-:37])=[O:36])(=O)=O.C1OCCOCCOCCOCCOCCOC1>CC(C)=O>[N+:35]([C:30]1[CH:31]=[CH:32][CH:33]... | 2 |
FC1=NC=CC(=N1)F.OC1=NC=2C=CC3=C(C2C=C1)C1=C(S3)C(N[C@@H](CN1)C)=O>>FC1=NC=CC(=N1)OC1=NC=2C=CC3=C(C2C=C1)C1=C(S3)C(N[C@@H](CN1)C)=O | 5 |
[CH3:1][C:2]1([CH3:7])[CH2:6][CH2:5][NH:4][CH2:3]1.F[C:9]1[CH:14]=[CH:13][C:12]([S:15]([N:18]2[CH2:27][CH2:26][C:25]3[C@:20]([CH2:38][O:39][CH3:40])([CH2:21][C:22]4[CH:30]=[N:29][N:28]([C:31]5[CH:36]=[CH:35][C:34]([F:37])=[CH:33][CH:32]=5)[C:23]=4[CH:24]=3)[CH2:19]2)(=[O:17])=[O:16])=[CH:11][CH:10]=1>>[F:37][C:34]1[CH:... | 2 |
NCC(C(=O)OC)C(C(=O)OC)CC1=CC=CC=C1>C1(=CC=CC=C1)C>C(C1=CC=CC=C1)C1C(CNC1=O)C(=O)OC | 3 |
[CH2:1]([O:4][C:5]([N:7]1[CH2:11][C@H:10]([O:12][S:13]([CH3:16])(=[O:15])=[O:14])[CH2:9][C@H:8]1[CH2:17][CH2:18]OS(C)(=O)=O)=[O:6])[CH:2]=[CH2:3].[C:24]([C:27]1[NH:28][CH:29]=[CH:30][N:31]=1)(=[O:26])[NH2:25]>>[CH2:1]([O:4][C:5]([N:7]1[CH2:11][C@H:10]([O:12][S:13]([CH3:16])(=[O:14])=[O:15])[CH2:9][C@H:8]1[CH2:17][CH2:1... | 1 |
CN(C(CCC\C=C/C=1C=C(C(=O)O)C=CC1)=O)C.NC([C@H](O)O[Si](C(C)C)(C(C)C)C(C)C)C>>CN(C(CCC\C=C/C=1C=C(C(=O)NC(CO[Si](C(C)C)(C(C)C)C(C)C)C)C=CC1)=O)C | 5 |
C(C)(C)(C)OC(=O)N1CCC(CC1)CN.BrC=1C=C(C#N)C=CC1>>C(C)(C)(C)OC(NCC1CCN(CC1)C1=CC(=CC=C1)C#N)=O | 5 |
COC1=CC(=CC(=C1)C(F)(F)F)OC1=CC=CC=C1>ClCCl.B(Br)(Br)Br>O(C1=CC=CC=C1)C=1C=C(C=C(C1)C(F)(F)F)O | 3 |
Cl[C:2]1[N:3]=[CH:4][C:5]2[CH:10]=[C:9]([C:11]([N:13]([CH3:15])[CH3:14])=[O:12])[N:8]([CH:16]3[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][CH2:17]3)[C:6]=2[N:7]=1.[NH2:23][C:24]1[N:29]=[CH:28][C:27]([N:30]2[CH:36]3[CH2:37][CH2:38][N:33]([CH2:34][CH2:35]3)[CH2:32][C:31]2=[O:39])=[CH:26][CH:25]=1>>[CH:16]1([N:8]2[C:6]3[N:7]=... | 1 |
C=C1C[C@H]([C@@H](C1)C(=O)O)C1=CC=CC=C1>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>OC[C@H]1[C@@H](CC(C1)=C)C1=CC=CC=C1 | 3 |
F[C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[CH:4][C:3]=1[O:10][CH3:11].[CH3:12][N:13]([CH3:18])[CH2:14][CH2:15][CH2:16][OH:17].C[Si](C)(C)[N-][Si](C)(C)C.[K+]>O1CCCC1>[CH3:12][N:13]([CH3:18])[CH2:14][CH2:15][CH2:16][O:17][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[CH:4][C:3]=1[O:10][CH3:11] | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([CH2:7][NH:8][C:9]([C:11]2[N:20]3[C:14]([CH2:15][NH:16][C:17]4[CH:24]=[CH:23][CH:22]=[CH:21][C:18]=4[CH2:19]3)=[CH:13][CH:12]=2)=[O:10])[CH:2]=1.C(N(CC)C(C)C)(C)C.[C:34](Cl)(=[O:43])/[CH:35]=[CH:36]/[C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=1>O1CCCC1>[C:37]1(/[CH:36]=[CH:35]/[C:34]([N... | 1 |
C(=O)(OC(C)(C)C)N1CCNCC1.BrC=1C=C(C=2C=NN(C2C1)C1CCCC1)C(=O)OC>[Cu]I.O.C([O-])([O-])=O.[K+].[K+].CS(=O)C.N1[C@H](C(=O)O)CCC1>C(C)(C)(C)OC(=O)N1CCN(CC1)C=1C=C(C=2C=NN(C2C1)C1CCCC1)C(=O)OC | 3 |
C(#N)C=1C=C(C=CC1F)Br.C(CCCCCC)O>>BrC=1C=CC(=C(C#N)C1)OCCCCCCC | 5 |
FC1=C(C=C(C=C1)C(C)=O)[N+](=O)[O-]>CO[H].ClCCl>ClCC(=O)C1=CC(=C(C=C1)F)[N+](=O)[O-] | 3 |
BrC=1C=C2C(=CN(C2=CC1)C(CN1CCN(CC1)C)=O)/C(=C/C=1C=C(C#N)C=CC1OC)/C#N>O1CCOCC1.O1CCOCC1.Cl>Cl.BrC=1C=C2C(=CN(C2=CC1)C(CN1CCN(CC1)C)=O)C(=CC=1C=C(C#N)C=CC1OC)C#N | 3 |
[C:1]([C:5]1[CH:6]=[C:7]([C:16]([CH3:19])([CH3:18])[CH3:17])[C:8]2[O:12][C:11](=[O:13])[CH:10]([OH:14])[C:9]=2[CH:15]=1)([CH3:4])([CH3:3])[CH3:2].C1(C)C=CC(S(O)(=O)=O)=CC=1.N(C1CCN(C)C(C)(C)C1C)C(C)=O>ClCCl>[C:1]([C:5]1[CH:6]=[C:7]([C:16]([CH3:19])([CH3:18])[CH3:17])[C:8]2[O:12][C:11](=[O:13])[C:10](=[O:14])[C:9]=2[CH:... | 1 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([C:10]2[S:11][C:12]3[CH:18]=[C:17]([O:19][CH3:20])[CH:16]=[CH:15][C:13]=3[N:14]=2)=[CH:6][C:5]=1[C:21]([F:24])([F:23])[F:22])([O-])=O.O.O.[Sn](Cl)Cl.CCCCCC.CCOC(C)=O>CCO>[NH2:1][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[S:11][C:12]3[CH:18]=[C:17]([O:19][CH3:20])[CH:16]=[CH:15][C:13]=3[N:14]=2)=[CH... | 1 |
C(OC)(OC)OC.CNCC.C(C)(C)(C)C1=NSC(=N1)OC1=CC(=C(N)C=C1C)C>>C(C)(C)(C)C1=NSC(=N1)OC1=CC(=C(C=C1C)N=CN(C)CC)C | 3 |
[NH:1]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:4](=O)[C:2]1=O.[OH-].[K+].[C:14]1(=O)[CH2:19][CH2:18]C[CH2:16][CH2:15]1>C(O)C>[CH2:7]1[C:6]2[C:11](=[N:1][C:16]3[C:2]([CH:4]=2)=[CH:18][CH:19]=[CH:14][CH:15]=3)[CH2:10][CH2:9][CH2:8]1 | 1 |
C(C=C)(=O)Cl.NC=1C=CC2=C(N=C(O2)C=2C=CC=3C=C4N(C3C2)C2(CNC4=O)CCC2)C1>>O=C1NCC2(N3C1=CC=1C=CC(=CC31)C=3OC1=C(N3)C=C(C=C1)NC(C=C)=O)CCC2 | 5 |
C(C)OC(=O)C=1OC2=C(C1C)C(=CC=C2)OCC>>C(C)OC1=CC=CC2=C1C(=C(O2)C(=O)O)C | 5 |
[NH:1]1[CH:5]=[C:4]([B:6]2[O:14][C:11]([CH3:13])([CH3:12])[C:8]([CH3:10])([CH3:9])[O:7]2)[CH:3]=[N:2]1.C1(=O)O[CH2:18][CH2:17][O:16]1.[OH-].[Na+].C>CN(C=O)C>[CH3:12][C:11]1([CH3:13])[C:8]([CH3:9])([CH3:10])[O:7][B:6]([C:4]2[CH:3]=[N:2][N:1]([CH2:18][CH2:17][OH:16])[CH:5]=2)[O:14]1 | 1 |
[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH3:8])[C:3]=1[C:9]1[CH:10]=[C:11]2[C:17]([C:18](=[O:24])[CH:19]([CH2:22][CH3:23])[CH2:20][CH3:21])=[CH:16][NH:15][C:12]2=[CH:13][N:14]=1.[Cl:25][C:26]1[N:31]=[C:30](Cl)[CH:29]=[C:28]([CH2:33][CH3:34])[N:27]=1.C([O-])([O-])=O.[Cs+].[Cs+].CN(C=O)C>CCOC(C)=O>[Cl:25][C:26]1[N:31]=[C... | 1 |
ClC1=C(C=C(C=C1)O)C(F)(F)F.ClC=1C(=CC(=C(C(=O)OC(C)(C)C)C1)F)F>>C(C)(C)(C)OC(C1=C(C=C(C(=C1)Cl)OC1=CC(=C(C=C1)Cl)C(F)(F)F)F)=O | 5 |
[C:1]1([NH:7][C:8]2[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[CH:11]=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.I[C:19]1[CH:24]=[CH:23][C:22]([C:25]2[CH:30]=[CH:29][C:28](I)=[CH:27][CH:26]=2)=[CH:21][CH:20]=1.C(=O)([O-])[O-].[K+].[K+].O>[Cu].CN(C=O)C>[C:8]1([N:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)[C... | 1 |
[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:11]([C:13]3[C:14](Cl)=[N:15][CH:16]=[CH:17][CH:18]=3)=[O:12])=[N:7][NH:8]2)=[CH:4][CH:3]=1.[CH2:20]([NH2:27])[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>CS(C)=O>[CH2:20]([NH:27][C:14]1[C:13]([C:11]([C:6]2[C:5]3[C:9](=[CH:10][C:2]([Cl:1])=[CH:3][CH:4]=3)[NH:8][N:7]=2)=[O:12])=... | 2 |
FC1=CC=C(C=C1)C=1OC2=C(C1C(NC)=O)C=C(C(=C2)N(S(=O)(=O)C)C)C2CC(CN(C2)C)C(=O)OC>>FC1=CC=C(C=C1)C=1OC2=C(C1C(NC)=O)C=C(C(=C2)N(S(=O)(=O)C)C)C2CC(CN(C2)C)C(=O)O | 5 |
C1(CC1)C1=NN=C(O1)C1=CC=C(C=C1)NC=1N=CC2=C(N1)CN(CC2)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>C1(CC1)C1=NN=C(O1)C1=CC=C(C=C1)NC=1N=CC2=C(N1)CNCC2 | 3 |
CC1=NC(=CC=C1)[Sn](CCCC)(CCCC)CCCC.ClC1=NC=C(C=C1C=1C=CC=2N(C1)C(=CN2)C#N)F>>FC=1C=C(C(=NC1)C1=NC(=CC=C1)C)C=1C=CC=2N(C1)C(=CN2)C#N | 5 |
CS(=O)(=O)C1CCNCC1.FC1=CC=C(C=N1)C=1C=2N(C=C(C1)C=1C=NN(C1)C)N=CC2C#N>C([O-])([O-])=O.[K+].[K+].CS(=O)C.C(O)([O-])=O.[Na+]>CN1N=CC(=C1)C=1C=C(C=2N(C1)N=CC2C#N)C=2C=NC(=CC2)N2CCC(CC2)S(=O)(=O)C | 3 |
C(C1=CC=CC=C1)N1C[C@@H]([C@H](C1)N1C(CCCC1)=O)NC(OC(C)(C)C)=O>>O=C1N(CCCC1)[C@@H]1[C@H](CNC1)NC(OC(C)(C)C)=O | 5 |
ClC1=NC=CC(=N1)Cl.FC=1C=C(C#N)C=CC1CO>N(C)(C)C=O.CC(C)(C)[O-].[K+].C1CCCO1>ClC1=NC=CC(=N1)OCC1=C(C=C(C#N)C=C1)F | 3 |
BrC=1C=NC=C(C1)Br.CC1(OB(OC1(C)C)C1=CC(=NC=C1)NC(C)=O)C>O.ClCCl.O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=C(C=NC1)C1=CC(=NC=C1)NC(C)=O | 3 |
Cl[C:2]1[N:7]=[CH:6][N:5]=[C:4]([N:8]2[CH2:13][CH2:12][N:11]([C:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:15])[CH2:10][CH2:9]2)[CH:3]=1.[C:21]1(B(O)O)[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>C1(C)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C3OC4C(=CC=CC=4P(C4C=CC=CC=4)C4C=CC=CC=4)C(C)(C)C=3C... | 2 |
BrC1=C(C=C(C=C1)C1=CC=C(C=C1)Cl)C=C1C(C(OC1(C)C)(C)C)=O>>BrC1=C(C=C(C=C1)C1=CC=C(C=C1)Cl)C1OC12C(OC(C2=O)(C)C)(C)C | 5 |
OC1CCNCC1.BrC1=NC=C(N=C1)CC>>C(C)C=1N=CC(=NC1)N1CCC(CC1)O | 5 |
[NH2:1][C:2]1[NH:6][N:5]=[C:4]([NH:7][C:8]2[CH:9]=[N:10][CH:11]=[CH:12][CH:13]=2)[C:3]=1[C:14]#[N:15].[OH:16][C:17]1[CH:24]=[CH:23][C:20]([CH:21]=O)=[CH:19][CH:18]=1>CCO.N1CCCCC1>[OH:16][C:17]1[CH:24]=[CH:23][C:20]([CH:21]=[N:1][C:2]2[NH:6][N:5]=[C:4]([NH:7][C:8]3[CH:9]=[N:10][CH:11]=[CH:12][CH:13]=3)[C:3]=2[C:14]#[N:1... | 1 |
C(C)I.C(C)(=O)OC=1C=CC(=C(C(=O)O)C1)N1N=NN=C1C>CC(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(=O)OC=1C=CC(=C(C(=O)OCC)C1)N1N=NN=C1C | 3 |
N1CCCC2CCCCC12.BrC1=C(C=NN1C)C(=O)O>>N1(CCCC2CCCCC12)C=O | 5 |
[NH2:1][C@H:2]1[CH2:7][CH2:6][C@H:5]([NH:8][C:9]([C:11]2[C:15]3[N:16]=[CH:17][N:18]=[C:19]([C:20]4[CH:25]=[CH:24][C:23]([O:26][CH3:27])=[CH:22][C:21]=4[O:28][CH2:29][CH:30]4[CH2:32][CH2:31]4)[C:14]=3[NH:13][CH:12]=2)=[O:10])[CH2:4][CH2:3]1.[CH:33]1([C:36](Cl)=[O:37])[CH2:35][CH2:34]1>>[CH:33]1([C:36]([NH:1][C@H:2]2[CH2... | 1 |
COCCBr.NC1=NC(=NC(=C1O)N)C1=NN(C(=C1C)C1CC1)CC1=C(C=C(C=C1F)OCC)F>>C1(CC1)C1=C(C(=NN1CC1=C(C=C(C=C1F)OCC)F)C1=NC(=C(C(=N1)N)OCCOC)N)C | 5 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[N:12]([CH2:13][C:14]([F:17])([F:16])[F:15])[CH:11]=[N:10][CH:9]=2)[CH:5]=[CH:4][N:3]=1.Cl.[NH2:19][C@H:20]([C:22]1[C:23](=[O:33])[NH:24][C:25]2[C:30]([CH:31]=1)=[CH:29][C:28]([Cl:32])=[CH:27][CH:26]=2)[CH3:21].CCN(C(C)C)C(C)C>CCO>[Cl:32][C:28]1[CH:29]=[C:30]2[C:25](=[CH:26][CH:27]=1)[NH:24][C... | 2 |
C1(=CC=CC=C1)B(O)O.BrC1=CC2=C(C(=C1)C(F)(F)F)CO[C@H]1CN(C[C@H]12)C(=O)OC(C)(C)C>CCO[H].C([O-])([O-])=O.[Na+].[Na+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C1(=CC=CC=C1)C1=CC2=C(C(=C1)C(F)(F)F)CO[C@H]1CN(C[C@H]12)C(=O)O... | 3 |
C(C1=CC=CC=C1)N1C(C(CC1=O)C=1C=C2C=CNC2=CC1)=O>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(C1=CC=CC=C1)N1CC(CC1)C=1C=C2C=CNC2=CC1 | 3 |
CC(CC1=CC=C(C=C1)C1=NC(=NO1)C1=CC=C(C=C1)CO)C.FC(C=1C=C(C(=O)O)C=CC1O[C@@H](C)CC)(F)F>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C[C@@H](CC)OC1=C(C=C(C=C1)C1=NC(=NO1)C1=CC=C(C=C1)CO)C(F)(F)F | 3 |
Cl[C:2]1[C:11]([CH:12]=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([O:14][CH3:15])[CH:8]=2)[N:3]=1.[CH3:16][NH2:17]>O1CCOCC1>[CH3:15][O:14][C:7]1[CH:8]=[C:9]2[C:4](=[CH:5][CH:6]=1)[N:3]=[C:2]([NH:17][CH3:16])[C:11]([CH:12]=[O:13])=[CH:10]2 | 1 |
NC1=NN(C2=C1C=NC(=C2)NC(=O)N[C@H](C)C2=CC=CC=C2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2>>O=C1N(C(C2=CC=CC=C12)=O)C1=NN(C2=C1C=NC(=C2)NC(=O)N[C@H](C)C2=CC=CC=C2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2 | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([S:8]([CH3:11])(=[O:10])=[O:9])[CH:5]=[CH:4][C:3]=1[C:12]([OH:14])=O.[CH2:15]([C:17]1[O:21][C:20]([NH2:22])=[N:19][N:18]=1)[CH3:16].C(P1(=O)OP(=O)(CCC)OP(=O)(CCC)O1)CC.C(N(CC)CC)C>C(Cl)Cl.CN(C)C1C=CN=CC=1>[Cl:1][C:2]1[CH:7]=[C:6]([S:8]([CH3:11])(=[O:9])=[O:10])[CH:5]=[CH:4][C:3]=1[C:12]([NH:22]... | 1 |
[C-]#N.[Na+].FC=1C=C(C=O)C=CC1>>FC=1C=C(C=CC1)C1C(N=CO1)S(=O)(=O)C1=CC=C(C=C1)C | 5 |
COC1=C(CN(S(=O)(=O)C2=NC=CC(=C2)I)CC2=C(C=C(C=C2)OC)OC)C=CC(=C1)OC>O.CN1C(CCC1)=O.C(=O)([O-])[O-].[Cs+].[Cs+].C(C)(=O)[O-].[NH4+].C(C)(=O)C1C(CCCC1)=O.CC(=CC(=O)C)O.CC(=CC(=O)C)O.[Cu]>NC1=CC(=NC=C1)S(=O)(=O)N(CC1=C(C=C(C=C1)OC)OC)CC1=C(C=C(C=C1)OC)OC | 3 |
BrC=1C=C(CNC(C(=O)OC2CCCC2)(CC)CC)C=CC1>>C(C)C(C(=O)OC1CCCC1)(CC)NCC1=CC(=CC=C1)B1OC(C(O1)(C)C)(C)C | 5 |
C(C)NC(=O)NC1=CC(=C(C=N1)B(O)O)C=1SC=C(N1)C(F)(F)F.BrC=1C=C2C(C(=CN(C2=NC1)[C@@H]1CN(CCC1)CCN1CCOCC1)C(=O)OCC)=O>O.O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[OH-].[Li+].C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)NC(NC1=CC(=C(C=N1... | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)N1CC(C1)OS(=O)(=O)C>CC#N.C(Cl)(Cl)(Cl)[H].c1cnc[nH]1.CCN(CC)CC>C1(=CC=CC=C1)C(N1CC(C1)N1C=NC=C1)C1=CC=CC=C1 | 3 |
[C-]#N.[Zn+2].[C-]#N.BrC=1C=C2C(=NC1)N(C=C2)COCC[Si](C)(C)C>[Zn].CN(C(C)=O)C.C1(=C(C=CC=C1)P(C(C)(C)C)C(C)(C)C)C1=CC=CC=C1>C[Si](CCOCN1C=CC=2C1=NC=C(C2)C#N)(C)C | 3 |
N1=C(C=CC=C1)CN(CC1=CC=C(C=C1)CNC1CCCC=2C(=CC=NC12)OC)S(=O)(=O)C1=C(C=CC=C1)[N+](=O)[O-]>CC#N.C([O-])([O-])=O.[K+].[K+].C1(=CC=CC=C1)S>N1=C(C=CC=C1)CNCC1=CC=C(C=C1)CNC1CCCC=2C(=CC=NC12)OC | 3 |
FC=1C=CC2=C(N(C(=N2)[C@H](C)NC(OC(C)(C)C)=O)C2=CC=CC=C2)C1>ClCCl.C(=O)(C(F)(F)F)O>FC=1C=CC2=C(N(C(=N2)[C@H](C)N)C2=CC=CC=C2)C1 | 3 |
BrC=1C=C(C(=C(C1)CC(C)(C=O)C1=CC=C(C=C1)NS(=O)(=O)C)OC)C(C)(C)C>CO[H].[Na+].[BH4-]>BrC=1C=C(C(=C(C1)CC(C)(CO)C1=CC=C(C=C1)NS(=O)(=O)C)OC)C(C)(C)C | 3 |
ClC=1C=CC2=C(C(=C(O2)C(=O)O)C)C1OC>C1CCCO1.B.C1CCOC1>ClC=1C=CC2=C(C(=C(O2)CO)C)C1OC | 3 |
COC(=O)C=1C=CC(=NC1)C(=O)O.CC1=C(C=CC=C1N)C1=C(C(=CC=C1)N)C>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>CC1=C(C=CC=C1NC(=O)C1=NC=C(C(=O)OC)C=C1)C1=C(C(=CC=C1)NC(=O)C1=NC=C(C(=O)OC)C=C1)C | 3 |
[CH2:1]([S:3][C:4]1[N:12]=[C:11]2[C:7]([N:8]=[CH:9][N:10]2[C@@H:13]2[O:25][C@H:24]([CH2:26][O:27]C(=O)C)[C@@H:19]([O:20]C(=O)C)[C@H:14]2[O:15]C(=O)C)=[C:6](Cl)[N:5]=1)[CH3:2].[C:32]1([CH2:38][CH2:39][CH2:40][NH2:41])[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1>>[CH2:1]([S:3][C:4]1[N:12]=[C:11]2[C:7]([N:8]=[CH:9][N:10]2[C@@H... | 2 |
[C:1]([O:5][C:6](=[O:17])[NH:7][CH:8]1[CH2:13][CH2:12][N:11]([CH2:14][CH2:15]O)[CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].[CH3:18][CH:19]1[CH2:24][CH2:23][NH:22][CH2:21][CH2:20]1.CCN(C(C)C)C(C)C.[I-].C(C[P+](C)(C)C)#N.C([O-])([O-])=O.[K+].[K+]>C(#N)CC>[C:1]([O:5][C:6](=[O:17])[NH:7][CH:8]1[CH2:13][CH2:12][N:11]([CH2:14... | 1 |
[C:1]([C:4]1[CH:9]=[CH:8][C:7](OS(C2C=CC(C)=CC=2)(=O)=O)=[C:6]([O:21][CH3:22])[CH:5]=1)(=[O:3])[CH3:2].[C:23]([C:25]1[CH2:30][CH2:29][CH2:28][CH2:27][CH:26]=1)#[CH:24]>C(Cl)Cl>[C:25]1([C:23]#[C:24][C:7]2[CH:8]=[CH:9][C:4]([C:1](=[O:3])[CH3:2])=[CH:5][C:6]=2[O:21][CH3:22])[CH2:30][CH2:29][CH2:28][CH2:27][CH:26]=1 | 1 |
C(C)(=O)OC=1C=C(C(=O)Cl)C=C(C1)OC(C)=O>[HH].[Pd].C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>C(C)(=O)OC=1C=C(C=O)C=C(C1)OC(C)=O | 3 |
C[Si](C)(C)NS(=O)(=O)O[Si](C)(C)C.CC=1CS([C@H]2N(C1C(=O)O)C(C2NC(COC2=CC=CC=C2)=O)=O)=O>ClCCl.BrN1C(CCC1=O)=O>BrCC=1CS([C@H]2N(C1C(=O)O[Si](C)(C)C)C(C2NC(COC2=CC=CC=C2)=O)=O)=O | 3 |
[CH3:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([NH2:8])=O)=[CH:4][C:3]=1[C:11]1[C:22](=[O:23])[N:21]([CH3:24])[C:14]2[N:15]=[C:16]([S:19][CH3:20])[N:17]=[CH:18][C:13]=2[CH:12]=1>O=S(Cl)Cl>[CH3:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]#[N:8])=[CH:4][C:3]=1[C:11]1[C:22](=[O:23])[N:21]([CH3:24])[C:14]2[N:15]=[C:16]([S:19][CH3:20])[N:17]=... | 1 |
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