smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Cl[C:2]1[N:10]=[C:9]([CH3:11])[N:8]=[C:7]2[C:3]=1[N:4]=[CH:5][N:6]2[CH:12]1[CH2:17][CH2:16][CH2:15][CH2:14][O:13]1.[O:18]1[CH2:22][CH2:21][O:20][CH:19]1[C:23]1[CH:24]=[C:25](B(O)O)[C:26]([F:29])=[N:27][CH:28]=1.C([O-])(=O)C.[K+]>CCO.C(P([Pd](P(C1C=CC(N(C)C)=CC=1)(C(C)(C)C)C(C)(C)C)(Cl)Cl)(C(C)(C)C)C1C=CC(N(C)C)=CC=1)(C... | 1 |
CC=1C(=C(C=CC1)C=1NCCN1)[N+](=O)[O-]>CCO[H].O.O.[Pd].[HH]>N1C(=NCC1)C1=C(C(=CC=C1)C)N | 3 |
[Cl:1][C:2]1[CH:3]=[C:4](/[CH:14]=[CH:15]/[CH2:16][C@@H:17]([C:26]([NH:28][C@H:29]([C:34]([NH:36][C@@H:37]([C:39]2[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=2)[CH3:38])=[O:35])[C:30]([CH3:33])([CH3:32])[CH3:31])=[O:27])[CH2:18][C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[CH:5]=[CH:6][C:7]=1[C:8]1[CH:13]=[CH:12][... | 1 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH:9]=[CH:10][CH:11]=1)[CH:7]=O)([O-:3])=[O:2].[CH2:12]([N:19]1[CH2:23][CH2:22][CH:21]([O:24][C:25](=[O:30])[CH2:26][C:27]([CH3:29])=O)[CH2:20]1)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.[CH3:31][O:32][C:33](=[O:38])/[CH:34]=[C:35](\[NH2:37])/[CH3:36]>C(O)(C)C.C(Cl)(Cl)Cl>[CH3:31][O:32][... | 1 |
Cl[C:2](Cl)([O:4]C(=O)OC(Cl)(Cl)Cl)Cl.[Cl:13][C:14]1[N:19]=[N:18][C:17]([NH:20][NH2:21])=[CH:16][C:15]=1[N:22]1[CH2:27][CH2:26][O:25][CH2:24][CH2:23]1>ClCCCl>[Cl:13][C:14]1[C:15]([N:22]2[CH2:27][CH2:26][O:25][CH2:24][CH2:23]2)=[CH:16][C:17]2[N:18]([C:2](=[O:4])[NH:21][N:20]=2)[N:19]=1 | 1 |
C(C)(C)(C)C=1C=C(N(N1)C1=CC(=CC=C1)OCCOC1OCCCC1)NC(=O)N[C@H]1CC[C@H](C2=CC=CC=C12)OC=1C=CC=2N(C1)C(=NN2)C(C)C>CO[H].C1(=CC=C(C=C1)S(=O)(=O)[O-])C.[NH+]1=CC=CC=C1>C(C)(C)(C)C=1C=C(N(N1)C1=CC(=CC=C1)OCCO)NC(=O)N[C@H]1CC[C@H](C2=CC=CC=C12)OC=1C=CC=2N(C1)C(=NN2)C(C)C | 3 |
FC1=C(COC=2C=3N(C=CC2)C(=C(N3)C)C(=O)N[C@@H](C=O)CCCC)C(=CC=C1)F>>FC1=C(COC=2C=3N(C=CC2)C(=C(N3)C)C(=O)N[C@@H](C(C(F)(F)F)O)CCCC)C(=CC=C1)F | 5 |
[CH2:1]([C:3]1[CH:4]=[C:5]([CH2:10][CH2:11][CH2:12][C:13]2[CH:14]=[C:15]([C:23](OC)=[O:24])[C:16](=[CH:21][CH:22]=2)[C:17](OC)=[O:18])[CH:6]=[CH:7][C:8]=1[OH:9])[CH3:2].[H-].[Al+3].[Li+].[H-].[H-].[H-].[OH-].[Na+].Cl>C(OCC)C.O>[OH:24][CH2:23][C:15]1[CH:14]=[C:13]([CH2:12][CH2:11][CH2:10][C:5]2[CH:6]=[CH:7][C:8]([OH:9])... | 1 |
C(C)(C)(C)OC(N[C@@H](CC=C)C=1C=NC=C(C1)C1=C(C=NN1C(F)F)[N+](=O)[O-])=O>>C(C)(C)(C)OC(N[C@@H](CC=C)C=1C=NC=C(C1)C1=C(C=NN1C(F)F)N)=O | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]=[C:10](C(O)=O)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C([N:19]([CH2:22][CH3:23])CC)C.[CH:24]1C=[CH:28][CH:27]=[CH:26][CH:25]=1.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:37])C=CC=CC=1>C1(C)C=CC=CC=1>[C:1]([O:5][C:6]([N:8]1[CH2:9][C:10]2[NH:19][C:22](=[O:37])[C:23]3[CH:24]=[CH:25]... | 1 |
[C:1]([O:4][C:5]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][C:12]=2[C:14]([F:17])([F:16])[F:15])[NH:7][C:6]=1[CH3:18])(=[O:3])[CH3:2].[Na].C(O)[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>>[C:1]([O:4][C:5]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][C:12]=2[C:14]([F:17])([F:15])[F:16])[NH:7][C:6]=1[CH2:18][C:21]1[CH:26]=[CH:25][CH:... | 1 |
NC1=CC=CC=C1>C1(=CC=CC=C1)C.C1CCCO1.c1ccncc1.CS(=O)(=O)Cl>CS(=O)(=O)NC1=C(CN2CCCCCC2)C=CC=C1 | 3 |
O[C@@H]1[C@H](N(CC1)C(=O)OC(C)(C)C)CO>O.ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)O[C@@H]1[C@H](N(CC1)C(=O)OC(C)(C)C)COS(=O)(=O)C | 3 |
BrCCO.BrC1=CC=C(NC)C=C1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC1=CC=C(C=C1)N(CCO)C | 3 |
C(C)(C)(C)C1=NN(C(=C1)NC(=O)N[C@H]1CC[C@H](C2=CC=CC=C12)OC=1C=CC=2N(C1)C(=NN2)N2[C@H](CCC[C@H]2C)C)C=2C=NN(C2)CCOS(=O)(=O)C>>C(C)(C)(C)C1=NN(C(=C1)NC(=O)N[C@H]1CC[C@H](C2=CC=CC=C12)OC=1C=CC=2N(C1)C(=NN2)N2[C@H](CCC[C@H]2C)C)C=2C=NN(C2)CCN(C)C | 5 |
[CH:1]1([CH:4]2[C:13]3[C:8]4=[C:9]([CH2:14][N:15]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH2:16][CH2:17][N:7]4[CH2:6][CH2:5]2)[CH:10]=[CH:11][CH:12]=3)[CH2:3][CH2:2]1.[Br:25]N1C(=O)CCC1=O>C1COCC1>[Br:25][C:11]1[CH:12]=[C:13]2[C:8]3=[C:9]([CH2:14][N:15]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=... | 2 |
CC1=C(N=C(O1)C1=CC(=CC=C1)C=C)CCOC=1C=C2CC[C@H](C2=CC1)CC(=O)OCC>O.C1CCCO1.CCO[H].[OH-].[Li+]>CC1=C(N=C(O1)C1=CC(=CC=C1)C=C)CCOC=1C=C2CC[C@H](C2=CC1)CC(=O)O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC=1C=C2CC[C@H](CC2=CC1)N>>BrC=1C=C2CC[C@H](CC2=CC1)NC(OC(C)(C)C)=O | 5 |
[CH3:1][N:2]1[CH2:6][CH:5]([C:7]2[C:12]([O:13]C)=[CH:11][C:10]([O:15][CH3:16])=[CH:9][C:8]=2[O:17][CH3:18])[CH:4]([CH2:19][OH:20])[CH2:3]1.[C:21](OC(=O)C)(=[O:23])[CH3:22].B(F)(F)F.[CH3:32][CH2:33][O:34]CC.C([O-])([O-])=O.[Na+].[Na+]>>[C:21]([C:11]1[C:12]([OH:13])=[C:7]([CH:5]2[CH2:6][N:2]([CH3:1])[CH2:3][CH:4]2[CH2:19... | 2 |
ClC(C(C)=O)C(C)=O.ClC=1C=C(C=C(C1)Cl)S>>ClC=1C=C(C=C(C1)Cl)SC(C(C)=O)C(C)=O | 5 |
ClC(=O)OC1=CC=CC=C1.NC=1C=CC=C2CCC(CC12)O>>OC1CCC=2C=CC=C(C2C1)NC(OC1=CC=CC=C1)=O | 5 |
[Br:1][CH2:2][C:3](Br)=[O:4].[NH2:6][C:7]1[C:8]([C:13]([C:15]2[CH:20]=[CH:19][C:18]([Cl:21])=[CH:17][CH:16]=2)=[O:14])=[N:9][O:10][C:11]=1[CH3:12].C(=O)([O-])[O-].[Na+].[Na+].C(=O)(O)[O-].[Na+]>ClCCl.O>[Cl:21][C:18]1[CH:19]=[CH:20][C:15]([C:13]([C:8]2[C:7]([NH:6][C:3](=[O:4])[CH2:2][Br:1])=[C:11]([CH3:12])[O:10][N:9]=2... | 1 |
C(C1=CC=CC=C1)NC.ClCC1=NC2=NC(=NC(=C2N1CC1=CC=C(C=C1)C(F)(F)F)N[C@H](C)C1CCC1)C#N>>C(C1=CC=CC=C1)N(C)CC1=NC2=NC(=NC(=C2N1CC1=CC=C(C=C1)C(F)(F)F)N[C@H](C)C1CCC1)C#N | 5 |
C(N)(OC(C)(C)C)=O.BrC1=CC(=NC=C1)NC(C)=O>N(C)(C)C=O.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].C(=O)([O-])[O-].[Cs+].[Cs+].CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C>C(C)(=O)NC1=NC=CC(=C1)NC(OC(C)(C)C)=O | 3 |
BrC=1C=NC=CC1CCOC>O.O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.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].C(C)(=O)[O-].[K+]>COCCC1=C(C=NC=C1)B(O)O | 3 |
BrC=1CCCC2=C(C1C1=CC=C(C=C1)O[C@@H]1CN(CC1)CCCF)C=CC(=C2)OC(C(C)(C)C)=O>CO[H].Cl.[OH-].[Na+]>BrC=1CCCC2=C(C1C1=CC=C(C=C1)O[C@@H]1CN(CC1)CCCF)C=CC(=C2)O | 3 |
CC1(C=2C=CC(=CC2C(CC1)=O)C#CC1=CC=C(C(=O)OCC)C=C1)C>O.CO[H].C(#N)[BH3-].[Na+].C(C)(=O)[O-].[NH4+]>CC1(CCC(C=2C=C(C=CC12)C#CC1=CC=C(C(=O)OCC)C=C1)N)C | 3 |
CC1C=C(C)C=C(C)C=1C[S:5][C@H:6]1[C@H:15]([O:16]C(=O)C)[CH2:14][CH2:13][C:8]2([O:12][CH2:11][CH2:10][O:9]2)[CH2:7]1.[Na]>>[SH:5][C@H:6]1[C@H:15]([OH:16])[CH2:14][CH2:13][C:8]2([O:9][CH2:10][CH2:11][O:12]2)[CH2:7]1 | 2 |
O.C(O)[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.[Cl:25][C:26]1([Cl:35])[CH:33]2[CH:28]([CH2:29][CH2:30][CH:31]=[CH:32]2)[C:27]1=[O:34]>C(O)C>[Cl:25][C:26]1([Cl:35])[C@@H:33]2[C@@H:28]([CH2:29][CH2:30][CH:31]=[CH:32]2)[C:27]1=[O:34].[Cl:25][C:26]1([Cl:35])[C@H:33]2[C@H:28]([CH2:29][CH2... | 1 |
[CH2:1]([O:8][CH2:9][CH2:10][OH:11])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.P([O-])([O-])(O)=O.[K+].[K+].Cl[O-].[Na+].S([O-])([O-])(=O)=S.[Na+].[Na+]>O.ClCCl>[CH2:1]([O:8][CH2:9][CH:10]=[O:11])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[C:1]1([C:7]2[C:12]3[O:13][CH:14]=[CH:15][C:11]=3[C:10](=O)[NH:9][N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.P(Cl)(Cl)([Cl:19])=O>ClC(Cl)C>[Cl:19][C:10]1[N:9]=[N:8][C:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)=[C:12]2[O:13][CH:14]=[CH:15][C:11]=12 | 1 |
[Br:1][C:2]1[CH:19]=[CH:18][C:5]([O:6][CH:7]2[CH2:10][N:9](C(OC(C)(C)C)=O)[CH2:8]2)=[CH:4][CH:3]=1.C(O)(C(F)(F)F)=O>C(Cl)Cl>[Br:1][C:2]1[CH:19]=[CH:18][C:5]([O:6][CH:7]2[CH2:8][NH:9][CH2:10]2)=[CH:4][CH:3]=1 | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.[N+](=O)([O-])C=1C=C2C=CNC2=CC1>C1CCCO1.C1(=CC=NC=C1)N(C)C.ClCCl>C(C)(C)(C)OC(=O)N1C=CC2=CC(=CC=C12)[N+](=O)[O-] | 3 |
COCCNC1=C(C=C(C(=O)OC)C=C1)C(F)(F)F>O.CO[H].[OH-].[Na+]>COCCNC1=C(C=C(C(=O)O)C=C1)C(F)(F)F | 3 |
COCOC.BrC1=CC=C(CO)C=C1>[Br-].[Li+]>COCOCC1=CC=C(C=C1)Br | 3 |
[NH:1]1[C:5]2=[N:6][CH:7]=[CH:8][CH:9]=[C:4]2[C:3](/[CH:10]=[C:11]2\[O:12][C:13]3[C:20]([CH2:21][N:22]4[CH2:27][CH2:26][N:25](C(OC(C)(C)C)=O)[CH2:24][CH2:23]4)=[C:19]([O:35][CH3:36])[CH:18]=[CH:17][C:14]=3[C:15]\2=[O:16])=[CH:2]1.FC(F)(F)C(O)=O>C(Cl)Cl>[NH:1]1[C:5]2=[N:6][CH:7]=[CH:8][CH:9]=[C:4]2[C:3](/[CH:10]=[C:11]2... | 1 |
C(C1=CC=CC=C1)OC(=O)N1C(O[C@H]([C@@H]1CC(C)C)[C@@H](CN1CCOCC1)O)(C)C>CCO[H].[HH]>N[C@H]([C@H]([C@@H](CN1CCOCC1)O)O)CC(C)C | 3 |
C(C)OC(=O)C=1C2=C(C(=NC1)Cl)C(=CS2)COC2=CC(=CC=C2)OCCC2=CC=C(C=C2)Cl>N.CC(C)O.O1CCOCC1>C(C)OC(=O)C=1C2=C(C(=NC1)N)C(=CS2)COC2=CC(=CC=C2)OCCC2=CC=C(C=C2)Cl | 3 |
C[O:2][C:3](=[O:18])[C:4]1[CH:9]=[CH:8][C:7]([O:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[CH:6][CH:5]=1.[OH-].[Na+]>C1COCC1.CO.O>[CH2:11]([O:10][C:7]1[CH:6]=[CH:5][C:4]([C:3]([OH:18])=[O:2])=[CH:9][CH:8]=1)[C:12]1[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=1 | 1 |
CN1C=NC=C1C(=O)C1=CC(=C(C=C1)[N+](=O)[O-])C>>NC1=C(C=C(C=C1)C(=O)C1=CN=CN1C)C | 5 |
S1C2=C(C=C1C(=O)N[C@@H](CC(C)C)C(=O)O)C=CC=C2.Cl.ClC1=C(C=CC(=C1)Cl)S(=O)(=O)NCCN1CCNCC1>>ClC1=C(C=CC(=C1)Cl)S(=O)(=O)NCCN1CCN(CC1)C(=O)[C@H](CC(C)C)NC(=O)C=1SC2=C(C1)C=CC=C2 | 5 |
BrCC=1OC(OC1C)=O.C1(=CC=CC=C1)S(=O)(=O)NC=1C=C(C=CC1)[C@H](CNC(CCN1C=CC2=CC(=CC=C12)C(=O)O)(C)C)O>N(C)(C)C=O.C([O-])(O)=O.[K+]>C1(=CC=CC=C1)S(=O)(=O)NC=1C=C(C=CC1)[C@H](CNC(CCN1C=CC2=CC(=CC=C12)C(=O)OCC=1OC(OC1C)=O)(C)C)O | 3 |
[NH2:1][C:2]1[C:10]2[C:9]([CH3:11])=[C:8]([CH3:12])[N:7]=[N:6][C:5]=2[S:4][C:3]=1[C:13]([OH:15])=O.CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[F:49][CH2:50][S:51]([C:54]1[CH:59]=[CH:58][C:57]([CH2:60][NH2:61])=[CH:56][CH:55]=1)(=[O:53])=[O:52]>CN(C=O)C>[NH2:1][C:2]1[C:10]2[C:9]([CH3:11])=[C:... | 2 |
[NH2:1][C:2]1[CH:3]=[C:4]([C:8]2[S:12][C:11]([C:13]3[CH:14]=[C:15]4[C:19](=[CH:20][CH:21]=3)[C:18](=[O:22])[N:17]([CH3:23])[CH2:16]4)=[CH:10][CH:9]=2)[CH:5]=[N:6][CH:7]=1.[F:24][C:25]([F:38])([F:37])[O:26][C:27]1[CH:28]=[C:29]([S:33](Cl)(=[O:35])=[O:34])[CH:30]=[CH:31][CH:32]=1>>[CH3:23][N:17]1[CH2:16][C:15]2[C:19](=[C... | 2 |
C[C@@H]1CN(CCN1)C1=CC=C(C=C1)S(=O)(=O)C.ClC1=NC=CC(=N1)C(=O)OC(C)(C)C>CC#N.C(C)(C)N(C(C)C)CC>C[C@H]1N(CCN(C1)C1=CC=C(C=C1)S(=O)(=O)C)C1=NC=CC(=N1)C(=O)OC(C)(C)C | 3 |
FC1=C(N)C=CC(=C1)F.C(=O)(OC(C)(C)C)N[C@@H](CCSC(F)(F)F)C(=O)O>C1CCCO1.CN1CCOCC1.C(C(C)C)OC(=O)Cl>C(C)(C)(C)OC(NC(CCSC(F)(F)F)C(NC1=CC(=CC(=C1)OC)OC)=O)=O | 3 |
[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]=[CH2:7].[CH2:8]=[CH:9][CH2:10][CH2:11]CC.ClC(Cl)C1C=CC=CC=1.C(OCC)=C.C(OCCCCC=CCCCC)(=O)C>>[Cl:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]=[CH:7][CH2:8][CH2:9][CH2:10][CH3:11] | 1 |
CC1(OB(OC1(C)C)C=1C=C2C=NC(=NC2=CC1)NC(C(C)(C)C)=O)C.BrC=1C=C(C=C(C1)F)NS(=O)(=O)C1=C(C=CC(=C1)Cl)Cl>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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]>ClC1=C(C=C(C=C1)Cl)S(=O)(=O)NC=1C=C(C=C(C1)... | 3 |
[NH2:1][C@H:2]([C:5]1[CH:10]=[CH:9][C:8]([F:11])=[C:7]([N:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)[CH:6]=1)[CH2:3][OH:4].[Cl:18][C:19]1[CH:29]=[CH:28][CH:27]=[CH:26][C:20]=1[CH:21]=[CH:22][C:23](O)=[O:24].CCN=C=NCCCN(C)C.Cl.C(N(CC)CC)C>CN(C1C=CN=CC=1)C.ClCCl>[Cl:18][C:19]1[CH:29]=[CH:28][CH:27]=[CH:26][C:20]=1[CH:2... | 1 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)C1=NOC(=C1)CO>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1>C(C1=CC=CC=C1)OC1=CC=C(C=C1)C1=NOC(=C1)COC(=O)N1C=NC=C1 | 3 |
FC(COC1=CC2=C(C=N1)C=NN2COCC[Si](C)(C)C)(F)F>Br.C(O)([O-])=O.[Na+]>FC(COC1=CC2=C(C=N1)C=NN2)(F)F | 3 |
[Si]([O:8][CH2:9][CH2:10][C@H:11]([NH:19][C:20]1[O:21][C:22]([CH3:36])([CH3:35])[CH:23]([C:28]2[CH:29]=[N:30][C:31](Cl)=[CH:32][CH:33]=2)[S:24](=[O:27])(=[O:26])[N:25]=1)[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[F:18])(C(C)(C)C)(C)C.[H][H]>CO.[Pd]>[CH3:35][C:22]1([CH3:36])[O:21][C:20]([NH:19][C@H:11]([C:12]2[CH:17]... | 1 |
[CH2:1]1[O:5][C@@H:4]2[C@@H:6]([OH:9])[CH2:7][O:8][C@@H:3]2[C@@H:2]1[OH:10].C[C:12]([CH3:15])([O-])[CH3:13].[K+].[CH2:17](Br)[CH:18]=[CH2:19]>CN(C=O)C>[CH2:13]([O:10][C@@H:2]1[CH2:1][O:5][C@@H:4]2[C@@H:6]([O:9][CH2:19][CH:18]=[CH2:17])[CH2:7][O:8][C@H:3]12)[CH:12]=[CH2:15] | 1 |
N(=C=O)C=1C=2CCCC2C=C2C1C(C2)C.CO[C@H]1CN2C(OC1)=C(C=N2)S(=O)(NC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=N>C1CCCO1.C[O-].[Na+]>CO[C@H]1CN2C(OC1)=C(C=N2)S(=O)(NC(NC2=C1C(=CC=3CCCC23)CC1C)=O)=NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
COC1=CC=C(CCl)C=C1.BrC1=CN=C(S1)NC(OC(C)(C)C)=O>ClCCl.C1CCC2=NCCCN2CC1>C(C)(C)(C)OC(N(CC1=CC=C(C=C1)OC)C=1SC(=CN1)Br)=O | 3 |
[Cl:1][C:2]1[CH:3]=[N:4][C:5](F)=[C:6]([F:8])[CH:7]=1.O.[NH2:11][NH2:12]>C(O)CC>[NH:11]([C:5]1[C:6]([F:8])=[CH:7][C:2]([Cl:1])=[CH:3][N:4]=1)[NH2:12] | 1 |
[C:1]1([S:7]([N:10]2[C:14]3=[N:15][CH:16]=[C:17]([C:19]([F:22])([F:21])[F:20])[CH:18]=[C:13]3[CH:12]=[C:11]2[CH:23]([OH:30])[CH2:24][CH:25]2[CH2:29][CH2:28][CH2:27][CH2:26]2)(=[O:9])=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O>ClCCl>[C:1]1([S:7]([N:10]2[C:14]3=[N:15][CH:16]=[C... | 1 |
CC1(C2=CC=CC=C2C=2C=CC(=CC12)C1(C2=CC=CC=C2C(C=2C=CC(=CC12)Br)(O)C1=CC=2C(C3=CC=CC=C3C2C=C1)(C)C)O)C>>CC1(C2=CC=CC=C2C=2C=CC(=CC12)C=1C2=CC=CC=C2C(=C2C=CC(=CC12)Br)C1=CC=2C(C3=CC=CC=C3C2C=C1)(C)C)C | 5 |
NC1=C(C(=NN1C1=CC=CC=C1)CC#N)C#N>O.CO[H].[OH-].[Na+].[Cl-].[NH4+]>NC1=CC(=NN1C1=CC=CC=C1)CC(=O)O | 3 |
C(C=C)(=O)Cl.CN1C[C@@H]2N(CC[C@@H]2C1)C1=C(C=C(C(=C1)OC)NC1=NC=CC(=N1)C1=CN(C2=CC=CC=C12)C)N>C1CCCO1>CN1C[C@@H]2N(CC[C@@H]2C1)C1=C(C=C(C(=C1)OC)NC1=NC=CC(=N1)C1=CN(C2=CC=CC=C12)C)NC(C=C)=O | 3 |
NCC(C(=O)O)(C)C.COC(=O)C=1N=C(C2=CC(=CC=C2C1O)OC1=CC=CC=C1)C#N>C[O-].[Na+]>C(#N)C1=NC(=C(C2=CC=C(C=C12)OC1=CC=CC=C1)O)C(=O)NCC(C(=O)O)(C)C | 3 |
NC1=NC=2C=C(C=CC2C2=C1N=C(N2CCCCNC(OC(C)(C)C)=O)COCC)C=2C=NC=CC2>Cl>NCCCCN1C(=NC=2C(=NC=3C=C(C=CC3C21)C=2C=NC=CC2)N)COCC | 3 |
[C:1]1([O:7][C:8]([C:10]2[CH:15]=[C:14]([NH2:16])[CH:13]=[C:12]([C:17]([O:19][C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=3)=[O:18])[C:11]=2[C:26]([O:28][C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)=[O:27])=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:35]1([S:57](Cl)(=[O:59])=[O:58])[C:44]2[CH:43]=[C:42]([S:45](Cl)(=[... | 1 |
BrC1=C(C=C(C=C1)C(F)(F)F)F>CCO[H].C(C)(=O)[O-].[Na+].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=C(C(=O)OC)C=CC(=C1)C(F)(F)F | 3 |
COC(=O)[C@H](C=1C=CC=CC1Cl)N2CCC3=C(C=CS3)C2>S(O)(O)(=O)=O.ClCCl>COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)O | 3 |
ClC1=C2C(C(NCC2=CC=C1)=O)(F)F>C1CCCO1>ClC1=C2C(CNCC2=CC=C1)(F)F | 3 |
[OH:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8](/[CH:10]=[CH:11]/[CH2:12][O:13][CH3:14])[CH:9]=1)[CH:5]=[O:6].[C:15]([Si:19](Cl)([CH3:21])[CH3:20])([CH3:18])([CH3:17])[CH3:16].N1C=CN=C1>CN(C=O)C>[Si:19]([O:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8](/[CH:10]=[CH:11]/[CH2:12][O:13][CH3:14])[CH:9]=1)[CH:5]=[O:6])([C:15]([CH3:18])([CH3:17])[... | 1 |
C(C)(C)(C)OC(=O)N[C@H]1CNCCC1.BrC=1C(=C2C(=NC1)NC=C2NC(C2=CC(=CC=C2)F)=O)F>CC#N.O.C(CCC)O>BrC=1C(=C2C(=NC1)NC=C2NC(C2=CC(=CC=C2)F)=O)N2C[C@@H](CCC2)NC(OC(C)(C)C)=O | 3 |
F[C:2]1[CH:3]=[N:4][CH:5]=[CH:6][C:7]=1[C:8]1[N:12]([CH3:13])[C:11]2[CH:14]=[CH:15][C:16]([C:18]([F:21])([F:20])[F:19])=[CH:17][C:10]=2[N:9]=1.[CH3:22][O-:23].[Na+].[Cl-].[NH4+]>CN(C=O)C>[CH3:22][O:23][C:2]1[CH:3]=[N:4][CH:5]=[CH:6][C:7]=1[C:8]1[N:12]([CH3:13])[C:11]2[CH:14]=[CH:15][C:16]([C:18]([F:21])([F:20])[F:19])=... | 1 |
C(CCC)(=O)CC(=O)OCC.CC1=C2C(=C(C=C1)Br)C(=CN2)CC(CO)N>>C(C)OC(CC1(OCCC2=C1NC1=C(C=CC(=C21)Br)C)CCC)=O | 5 |
COC=1C=C2C(=CNC2=CC1)C(=O)N>P(=O)(Cl)(Cl)Cl>COC=1C=C2C(=CNC2=CC1)C#N | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:20][CH2:21][CH:22]([CH2:25][CH3:26])[CH2:23][CH3:24])=[C:6]([CH:19]=1)[CH2:7][N:8]1[C:12]2=[CH:13][N:14]=[C:15]([C:17]#[N:18])[CH:16]=[C:11]2[CH:10]=[N:9]1.[OH-].[K+].[O:29]1CCOCC1>C(OCC)(=O)C.Cl>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:20][CH2:21][CH:22]([CH2:25][CH3:26])[CH2:23][CH3:24])=[C... | 2 |
[C:1]1([O:7][CH2:8][C:9]2[CH:14]=[CH:13][C:12]([F:15])=[C:11](Br)[CH:10]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:17]1([O-:23])[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.[Na+].[Cl-].[K+].COCCOCCOC>[Cu].C1(C)C=CC=CC=1>[C:1]1([O:7][CH2:8][C:9]2[CH:14]=[CH:13][C:12]([F:15])=[C:11]([O:23][C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][C... | 1 |
C(Cl)(=O)C(Cl)=O.CS(C)=O.[N:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[NH:17][CH2:18][C:19]1[CH:24]=[CH:23][C:22]([CH2:25][OH:26])=[CH:21][CH:20]=1.CCN(CC)CC>C(Cl)Cl>[N:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[NH:17][CH2:18][C:19]1[CH:24]=[CH:23][C:22]([CH:25]=[O:26])=[CH:21][CH:20]=1 | 1 |
FC1=CC=C(C=C1)S.CS(=O)(=O)C1CN(CCC1)C(=O)OC(C)(C)C>>FC1=CC=C(C=C1)SC1CN(CCC1)C(=O)OC(C)(C)C | 5 |
C[Si](C)(C)C=[N+]=[N-].C(C)(C)(C)OC(=O)NCCOC1=NOC(=C1C(=O)O)C1=CC=CC=C1>CO[H].C1=CC=CC=C1>C(C)(C)(C)OC(=O)NCCOC1=NOC(=C1C(=O)OC)C1=CC=CC=C1 | 3 |
CN1N=CC(=C1)B(O)O.ClC1=NC(=NC(=N1)N1CCOCC1)N1C(=NC2=C1C=C(C=C2OC)NC(OC(C)(C)C)=O)C(F)F>>FC(C1=NC2=C(N1C1=NC(=NC(=N1)C1=NN(C=C1)C)N1CCOCC1)C=C(C=C2OC)NC(OC(C)(C)C)=O)F | 5 |
ClC1=CC(=NN1)I.ClCC=1C=NN(C1)C(C([2H])([2H])[2H])([2H])[2H]>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC1=NN(C(=C1)I)CC=1C=NN(C1)C(C([2H])([2H])[2H])([2H])[2H] | 3 |
ClC1=C(C(=NC2=NC=CC=C12)C1=CC(=CC(=C1)F)F)C.CC1(CNC=2C1=NC=C(C2)N2CCOCC2)C>C1(=CC=CC=C1)C.CC(C)(C)[O-].[Na+].Nc1ccccc1-c2ccccc2[Pd]Cl.Nc3ccccc3-c4ccccc4[Pd]Cl.CC(C)c5cc(C(C)C)c(-c6cccc(c6)P(C7CCCCC7)C8CCCCC8)c(c5)C(C)C.CC(C)c9cc(C(C)C)c(c(c9)C(C)C)-c%10ccccc%10P(C%11CCCCC%11)C%12CCCCC%12>FC=1C=C(C=C(C1)F)C1=NC2=NC=CC=C... | 3 |
C(CCO)O.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>C1(=CC=NC=C1)N(C)C.ClCCl.c1ccncc1>OCCCOS(=O)(=O)C1=CC=C(C=C1)C | 3 |
Br[CH2:2][CH:3]=[CH:4][C:5]#[C:6][C:7]([CH3:10])([CH3:9])[CH3:8].C(=O)([O-])[O-:12].[Na+].[Na+].O>CC(C)=O>[CH3:8][C:7]([CH3:10])([CH3:9])[C:6]#[C:5][CH:4]=[CH:3][CH2:2][OH:12] | 1 |
[F:1][C:2]1[C:3]([CH:8](O)[C:9](=[CH2:15])[C:10]([O:12][CH2:13][CH3:14])=[O:11])=[N:4][CH:5]=[CH:6][CH:7]=1>C(OC(=O)C)(=O)C>[F:1][C:2]1[C:3]2[N:4]([CH:15]=[C:9]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[CH:8]=2)[CH:5]=[CH:6][CH:7]=1 | 2 |
[Br:1][C:2]1[CH:3]=[C:4]2[N:10]=[C:9]([CH3:11])[NH:8][C:5]2=[N:6][CH:7]=1.[H-].[Na+].[CH3:14][Si:15]([CH3:22])([CH3:21])[CH2:16][CH2:17][O:18][CH2:19]Cl.N1C=CC=CC=1>O1CCCC1.O>[Br:1][C:2]1[CH:3]=[C:4]2[N:10]([CH2:19][O:18][CH2:17][CH2:16][Si:15]([CH3:22])([CH3:21])[CH3:14])[C:9]([CH3:11])=[N:8][C:5]2=[N:6][CH:7]=1 | 1 |
[Si](C)(C)(C(C)(C)C)O[C@H]1C[C@@H](N(C1)C1=CC(=NC=C1)NC(=O)[C@@H]1[C@H](C1)C1=CC(=CC=C1)Cl)C=1N=C2N(C=C(C=C2)C2CC2)C1>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>ClC=1C=C(C=CC1)[C@@H]1[C@H](C1)C(=O)NC1=NC=CC(=C1)N1[C@H](C[C@@H](C1)O)C=1N=C2N(C=C(C=C2)C2CC2)C1 | 3 |
P(=O)(OC1=C(C(=C(C(=C1C(C)(C)C)P(=O)(OC(C)C)OC(C)C)C(C)(C)C)C)C(C)(CCO[Si](C)(C)C(C)(C)C)C)([O-])[O-]>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>P(=O)(OC1=C(C(=C(C(=C1C(C)(C)C)P(=O)(OC(C)C)OC(C)C)C(C)(C)C)C)C(C)(CCO)C)([O-])[O-] | 4 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:19])[CH2:9][N:10]2[CH:14]=[N:13][C:12]([C:15]([F:18])([F:17])[F:16])=[N:11]2)=[CH:4][CH:3]=1.CO[CH:22](OC)[N:23]([CH3:25])[CH3:24]>C1(C)C=CC=C(C)C=1>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:19])[C:9]([N:10]2[CH:14]=[N:13][C:12]([C:15]([F:17])([F:18])[F:16])=[N:11]2)=[CH:22][N:23... | 2 |
O[C@H]1C([C@H]2CC[C@]3([C@H]([C@@]2(CC1)C)C[C@]1(C([C@](C([C@@]3(C1=C)C(=O)OC)=O)(C)O)=O)C)C)(C)C>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.C(O)([O-])=O.[Na+]>O=C1C([C@H]2CC[C@]3([C@H]([C@@]2(CC1)C)C[C@]1(C([C@](C([C@@]3(C1=C)C(=O)OC)=O)(C)O)=O)C)C)(C)C | 3 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[O:8][CH2:7][C:6]([C:12]([OH:14])=[O:13])=[CH:5]2>CO.[Pd]>[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[O:8][CH2:7][CH:6]([C:12]([OH:14])=[O:13])[CH2:5]2 | 1 |
Cl[C:2]1[N:7]=[CH:6][CH:5]=[CH:4][N:3]=1.[CH3:8][O:9][C:10]1[CH:11]=[C:12]([C:18]2[C@@H:27]3[C@@H:22]([CH2:23][CH:24]=[CH:25][CH2:26]3)[C:21](=[O:28])[N:20]([CH:29]3[CH2:34][CH2:33][N:32](C4C=CC([N+]([O-])=O)=CC=4)[CH2:31][CH2:30]3)[N:19]=2)[CH:13]=[CH:14][C:15]=1[O:16][CH3:17]>CO>[CH3:8][O:9][C:10]1[CH:11]=[C:12]([C:1... | 2 |
[Cl-].O[NH3+:3].[C:4](=[O:7])([O-])[OH:5].[Na+].CS(C)=O.[C:13]([C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=1[C:21]1[CH:26]=[CH:25][C:24]([CH2:27][C:28]2[C:29](=[O:44])[N:30]([CH2:40][C:41]([NH2:43])=[O:42])[C:31]3[N:32]([N:37]=[CH:38][N:39]=3)[C:33]=2[CH2:34][CH2:35][CH3:36])=[CH:23][CH:22]=1)#[N:14]>C(OCC)(=O)C>[O:44]... | 1 |
BrC(=CC1(CC=2C(CN(CC2C=C1)C1CC1)(C)C)C=O)Br>C1CCCO1.C(CCC)[Li]>C1(CC1)N1CC2=CC=C(C=C2C(C1)(C)C)C#C | 3 |
C(C)S(=O)(=O)NC=1SC=C(N1)CCC1=CC=C(C=C1)CC(=O)OC>>C(C)S(=O)(=O)NC=1SC=C(N1)CCC1=CC=C(C=C1)CC(=O)O | 5 |
[C:1]1([C:7]2[CH:8]=[CH:9][C:10]3[O:14][C:13]([C:15]4[CH:22]=[CH:21][C:18]([CH:19]=O)=[CH:17][CH:16]=4)=[CH:12][C:11]=3[CH:23]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH:24]1[CH2:27][CH:26]([C:28]([OH:30])=[O:29])[CH2:25]1.C([BH3-])#N.[Na+]>CO.CS(C)=O>[C:1]1([C:7]2[CH:8]=[CH:9][C:10]3[O:14][C:13]([C:15]4[CH:16]=[CH:17][C... | 1 |
C(C)OC(=O)C=1C2=C(N=C(C1)O)NN=C2>P(=O)(Cl)(Cl)Cl>C(C)OC(=O)C=1C2=C(N=C(C1)Cl)NN=C2 | 3 |
C(C)(CC)C=1C(=NC(=NC1Cl)SC)Cl.FC(CNC(OC(C)(C)C)=O)(F)F>N(C)(C)C=O.[H-].[Na+]>C(C)(CC)C=1C(=NC(=NC1Cl)SC)N(C(OC(C)(C)C)=O)CC(F)(F)F | 3 |
C1(=CC=C(C=C1)C(=O)NN)C.CNC(OC1=CC=C(C=C1)[N+](=O)[O-])=O>>CNC(=O)NNC(C1=CC=C(C=C1)C)=O | 5 |
BrC=1C(=NN(C1C)C)C.C(C)(C)OB1OC(C(O1)(C)C)(C)C>C1CCCO1.C(CCC)[Li]>CN1N=C(C(=C1C)B1OC(C(O1)(C)C)(C)C)C | 3 |
FC1=CC=C(CN)C=C1.C(C)OC(C(N1C=NC=C1C=O)C1=C(C=C(C=C1)OC)OC)=O>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>COC1=C(C=CC(=C1)OC)C1C(N(CC=2N1C=NC2)CC2=CC=C(C=C2)F)=O | 3 |
BrCCCCCCCCOC1C=CC([C:17]2[CH:25]=[CH:24][C:20]([C:21]([OH:23])=[O:22])=[CH:19][CH:18]=2)=CC=1.O.C(OCC)(=O)C.[ClH:33]>CC1OC(C)CNC1>[ClH:33].[C:21]([OH:23])(=[O:22])[C:20]1[CH:24]=[CH:25][CH:17]=[CH:18][CH:19]=1 | 1 |
CN(CCNC=1N=[N+](C2=C(N1)C=C1C(=C2)CCO1)[O-])C>O(O[H])[H].ClCCl.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.N>[O-][N+]1=NC(=[N+](C2=C1C=C1C(=C2)OCC1)[O-])NCCN(C)C | 3 |
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