smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[H-].[Na+].[NH:3]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([C:12](=[O:22])[CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=2[O:20][CH3:21])=[CH:4]1.Br[CH2:24][CH2:25][CH2:26][CH2:27][CH3:28].O>CN(C)C=O>[CH3:21][O:20][C:15]1[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=1[CH2:13][C:12]([C:5]1[C:6]2[C:11](=[CH:10][CH:9]... | 1 |
C(C1=CC=CC=C1)Br.C(C1=CC=CC=C1)OC(=O)N[C@@H]1C(O)O[C@H]([C@@H]([C@H]1O)O)COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>N(C)(C)C=O.[H-].[Na+]>C(C1=CC=CC=C1)O[C@H]1[C@@H](C(OCC2=CC=CC=C2)O[C@H]([C@@H]1OCC1=CC=CC=C1)COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC(=O)OCC1=CC=CC=C1 | 3 |
[F:1][C:2]1[C:3]([OH:22])=[C:4]([CH:20]=[O:21])[C:5]2[CH:6]=[CH:7][N:8]([S:11]([C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=3)(=[O:13])=[O:12])[C:9]=2[CH:10]=1.[CH3:23][Mg+].[Br-]>C1COCC1.C1(C)C=CC=CC=1.C1COCC1>[F:1][C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[CH:7][N:8]2[S:11]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)(=[O:... | 1 |
C(C)(=O)C=1C=CC(=NC1)Cl>N>NC1=CC=C(C=N1)C(C)=O | 3 |
[H-].[K+].[CH3:3][C:4]1[CH2:8][C:7]([CH3:9])=[C:6]([CH3:10])[C:5]=1[CH3:11].Cl[Si:13]([C:36]1[CH:41]=[C:40]([CH3:42])[CH:39]=[C:38]([Si:43]([CH3:46])([CH3:45])[CH3:44])[CH:37]=1)([C:25]1[CH:30]=[C:29]([CH3:31])[CH:28]=[C:27]([Si:32]([CH3:35])([CH3:34])[CH3:33])[CH:26]=1)[C:14]1[CH:19]=[C:18]([CH3:20])[CH:17]=[C:16]([Si... | 1 |
C(C1=CC=CC=C1)OC(=O)NCC[C@H](C(=O)O)O>>C(C)OC([C@@H](CCNC(=O)OCC1=CC=CC=C1)O)=O | 5 |
[F:1][C:2]1[C:7]([F:8])=[CH:6][C:5]([F:9])=[C:4]([F:10])[C:3]=1[C:11]([Cl:14])(Cl)Cl.[C]=[O:16].Cl>[Fe](Cl)(Cl)Cl.C(O)=O>[F:1][C:2]1[C:7]([F:8])=[CH:6][C:5]([F:9])=[C:4]([F:10])[C:3]=1[C:11]([Cl:14])=[O:16] | 1 |
CS(=O)(=O)OCC1=CC(=C(C=C1)CNC(=O)OC(C)(C)C)F.C(#N)C1=C(C=C(C=C1)C=1C(=C(NC1C)C)C#N)F>N(C)(C)C=O.O.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)([O-])[O-].[Cs+].[Cs+]>C(#N)C1=C(N(C(=C1C1=CC(=C(C=C1)C#N)F)C)CC1=CC(=C(CNC(OC(C)(C)C)=O)C=C1)F)C | 3 |
[C:1]1([C:11]([N:13]2[CH2:17][CH:16]([C:18]3[CH:22]=[CH:21][S:20][CH:19]=3)[CH:15]([CH:23]=O)[CH2:14]2)=[O:12])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.[F:25][C:26]1[CH:31]=[CH:30][C:29]([CH:32]2[CH2:37][CH2:36][NH:35][CH2:34][CH2:33]2)=[CH:28][CH:27]=1.Cl.[CH3:39][Mg]Br>C1C=CC=CC=1.C1COCC1.CCOCC... | 1 |
C(C)(C)(C)OC(CCCCCCCN1C(=CC2=CC=C(C=C12)[C@@H](C)NC(=O)OC(C)(C)C)C1=NC2=C(N1C)C(=CC(=C2)C(=O)OC(C)C)OC)=O>ClCCl.Cl.O1CCOCC1>N[C@H](C)C1=CC=C2C=C(N(C2=C1)CCCCCCCC(=O)O)C1=NC2=C(N1C)C(=CC(=C2)C(=O)OC(C)C)OC | 3 |
C([NH:3][C:4]1[S:5][C:6]([Br:38])=[C:7]([C:9](=[N:35][O:36][CH3:37])[C:10]([NH:12][CH:13]2[C:33](=[O:34])[N:15]3[C:16]([C:30]([OH:32])=[O:31])=[C:17]([CH2:20][O:21][C:22](=[O:29])[C:23]4[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=4)[CH2:18][S:19][C@H:14]23)=[O:11])[N:8]=1)=O.[ClH:39]>>[ClH:39].[NH2:3][C:4]1[S:5][C:6]([Br:38]... | 1 |
COC1=NC=C(C(=N1)OC)I.CP(C)=O>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>COC1=NC=C(C(=N1)OC)P(C)(C)=O | 3 |
[CH:1]1([N:4]([CH3:19])[CH:5]2[CH2:14][CH2:13][C:12]([CH3:16])([CH3:15])[C:11]3[CH:10]=[C:9]([C:17]#[CH:18])[CH:8]=[CH:7][C:6]2=3)[CH2:3][CH2:2]1.[CH3:20][O:21][C:22](=[O:50])[CH:23]([C:25]1[CH:30]=[CH:29][C:28](C#CC2C=C(C3CC3)C3OC4(CC4)CC(C)(C)C=3C=2)=[CH:27][CH:26]=1)[CH3:24].C(N(CC)CC)C.C(OCC)(=O)C>CCCCCC.[Cu]I.C1C=... | 1 |
FC(OCC1=CC=CC(=N1)C(=O)OCC)F>[Na+].[BH4-].CCO[H].[Cl-].[NH4+]>FC(OCC1=CC=CC(=N1)CO)F | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)Cl.FC(C(=O)OCC)(F)F.Cl.Cl.NCCC1=CNC=N1>>FC(C(=O)NCCC=1N=CN(C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)(F)F | 5 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([S:8](Cl)(=[O:10])=[O:9])=[C:4]([F:12])[CH:3]=1.[C:13]1([O:19][CH3:20])[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1>>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([C:16]2[CH:17]=[CH:18][C:13]([O:19][CH3:20])=[CH:14][CH:15]=2)(=[O:10])=[O:9])=[C:4]([F:12])[CH:3]=1 | 1 |
[N:1]1([C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])[CH2:26][CH2:25][CH2:24][C@H:2]1[C:3]([NH:5][C@@H:6]([C:12]([NH:14][C@H:15]([C:20]([O:22]C)=[O:21])[CH2:16][CH:17]([CH3:19])[CH3:18])=[O:13])[C:7]([S:10][CH3:11])([CH3:9])[CH3:8])=[O:4].[OH-].[Na+]>CO>[N:1]1([C:27]([O:29][C:30]([CH3:32])([CH3:31])[CH3:33])=... | 1 |
COC(=O)C1=CC2=C(CC(O2)(C)C)C(=C1)OC1=CC(=CC(=C1)F)F>>FC=1C=C(OC2=CC(=CC3=C2CC(O3)(C)C)C(=O)O)C=C(C1)F | 5 |
Cl.CONOOC.NC=1C(=NC=C(N1)C)C(=O)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>CON(C(=O)C1=NC=C(N=C1N)C)C | 3 |
O(S(C)(=O)=O)S(C)(=O)=O.[CH2:10]([O:12][C:13]([C:15]1[CH:19]=[CH:18][N:17]([CH:20]([CH3:22])[CH3:21])[C:16]=1[CH:23]([C:25]1[CH:30]=[CH:29][C:28]([Cl:31])=[CH:27][CH:26]=1)O)=[O:14])[CH3:11].CCN(CC)CC.[NH2:39][C:40]1[C:41](=[O:48])[N:42]([CH3:47])[CH:43]=[C:44]([Cl:46])[CH:45]=1>C(Cl)Cl.O>[CH2:10]([O:12][C:13]([C:15]1[... | 1 |
[Cl:1][CH2:2][CH2:3][O:4][C:5]1[CH:10]=[C:9]([F:11])[CH:8]=[C:7]([CH2:12][S:13]([C:16]2[C:25]3[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=3)[CH:19]=[CH:18][CH:17]=2)(=[O:15])=[O:14])[C:6]=1[NH2:26].Cl.[N:28]([O-])=O.[Na+].C(=O)(O)[O-].[Na+]>C1COCC1.O>[Cl:1][CH2:2][CH2:3][O:4][C:5]1[CH:10]=[C:9]([F:11])[CH:8]=[C:7]2[C:6]=1[NH... | 1 |
[NH2:1][C:2]1[N:6]([CH:7]([CH3:17])[CH2:8][CH2:9][CH2:10][C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[N:5]=[C:4]([CH2:18][CH3:19])[C:3]=1[C:20]([NH2:22])=[O:21].CC(C)([O-])C.[K+].[CH3:29][O:30][C:31]1[CH:32]=[C:33]([CH2:41][C:42](OC)=O)[CH:34]=[C:35]([O:39][CH3:40])[C:36]=1[O:37][CH3:38]>C(O)C>[CH3:40][O:39][C:35]1[... | 1 |
[I-].C[S+](=O)(C)C.C(C)(C)(C)OC(=O)N1CCC(CC1)=CC(=O)OCC>CC(C)(C)[O-].[K+].CS(=O)C.[Cl-].[NH4+]>C1(CC12CCN(CC2)C(=O)OC(C)(C)C)C(=O)OCC | 3 |
CC(CC)N.ClC1=NC2=CC=NC=C2C(=C1C1=C(C=CC=C1F)Cl)Cl>N(C)(C)C=O>C(C)(CC)NC1=NC2=CC=NC=C2C(=C1C1=C(C=CC=C1F)Cl)Cl | 3 |
NC1=NNC=C1.C1N(CCC2=CC=CC=C12)CC(COC=1C=C(C=O)C=CC1)O>ClCCl.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>N1N=C(C=C1)NCC=1C=C(OCC(CN2CC3=CC=CC=C3CC2)O)C=CC1 | 3 |
[CH2:1]([OH:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.[H-].[Na+].[F:12][C:13]1[C:28]([F:29])=[C:27]([F:30])[CH:26]=[C:25](F)[C:14]=1[C:15]([O:17]CC1C=CC=CC=1)=[O:16]>C1C=CC=CC=1.CCCCCC.C(O)(=O)C>[CH2:1]([O:8][C:25]1[C:14]([C:15]([OH:17])=[O:16])=[C:13]([F:12])[C:28]([F:29])=[C:27]([F:30])[CH:26]=1)[C:2]1[CH:7]=[CH:... | 1 |
[CH:1]1([O:7][N:8]2[C:13]([CH3:15])([CH3:14])[CH2:12][CH:11]([OH:16])[CH2:10][C:9]2([CH3:18])[CH3:17])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[C:19](OC)(=[O:22])[CH2:20][SH:21].[NH2-].[Li+]>C1(C)C=CC=CC=1>[C:19]([O:16][CH:11]1[CH2:10][C:9]([CH3:18])([CH3:17])[N:8]([O:7][CH:1]2[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]2)[C:13]([C... | 1 |
I[CH2:2][C:3]([O:5][CH:6]([C:9]1[CH:25]=[C:24]2[N:12]([CH2:13][C:14]3[C:15]2=[N:16][C:17]2[C:22]([CH:23]=3)=[CH:21][CH:20]=[CH:19][CH:18]=2)[C:11](=[O:26])[C:10]=1[CH3:27])[CH2:7][CH3:8])=[O:4].[NH:28]1[CH:32]=[CH:31][N:30]=[CH:29]1.[ClH:33]>O>[ClH:33].[N:28]1([CH2:2][C:3]([O:5][CH:6]([C:9]2[CH:25]=[C:24]3[N:12]([CH2:1... | 1 |
CI.BrC1=CC(=C(C(=C1)F)O)F>C([O-])([O-])=O.[K+].[K+].CC(=O)C>BrC1=CC(=C(C(=C1)F)OC)F | 3 |
[OH:1][CH:2]([CH2:17][OH:18])[CH2:3][O:4][CH2:5][N:6]1[CH:14]=[N:13][C:12]2[C:11](=[O:15])[NH:10][C:9]([NH2:16])=[N:8][C:7]1=2.[OH2:19].[C:20](OC(=O)C)(=[O:22])[CH3:21].N1[CH:32]=[CH:31]C=CC=1>CN(C)C=O>[C:20]([O:1][CH:2]([CH2:17][O:18][C:31](=[O:19])[CH3:32])[CH2:3][O:4][CH2:5][N:6]1[CH:14]=[N:13][C:12]2[C:11](=[O:15])... | 1 |
Cl[C:2]1[CH:11]=[CH:10][C:9]2[N:8]=[CH:7][C:6]3[CH2:12][N:13]([CH3:28])[C:14](=[O:27])[N:15]([C:16]4[CH:21]=[CH:20][C:19]([C:22]([CH3:26])([CH3:25])[C:23]#[N:24])=[CH:18][CH:17]=4)[C:5]=3[C:4]=2[N:3]=1.[CH3:29][O:30][C:31]1[N:36]=[CH:35][C:34](B(O)O)=[CH:33][CH:32]=1.C(=O)([O-])[O-].[Na+].[Na+]>C1(C)C=CC=CC=1.C(O)C.[Pd... | 1 |
CS(=O)(=O)C=1C=C(C=O)C=CC1C=1OC(C2=C(N1)C=C1C(=C2)OCCO1)=O>C1CCCO1.[Na+].[BH4-].CCO[H].[Cl-].[NH4+]>OCC1=CC(=C(C=C1)C=1OC(C2=C(N1)C=C1C(=C2)OCCO1)=O)S(=O)(=O)C | 3 |
NC=1C=C2C(=NNC2=CC1)I.COC1=C2CCC(C2=CC=C1C#N)=O>O1CCOCC1.O.C1(=CC=C(C=C1)S(=O)(=O)O)C.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>IC1=NNC2=CC=C(C=C12)NC1CCC2=C(C(=CC=C12)C#N)OC | 3 |
C[S-].[Na+].CS(=O)(=O)OCCOCCNC(=O)OC(C)(C)C>>CSCCOCCNC(OC(C)(C)C)=O | 5 |
[NH2:1][C@H:2]1[CH2:7][CH2:6][C@H:5]([NH:8][C:9]2[CH:10]=[C:11]([N:35](CC3C=CC(OC)=CC=3)[C:36]3[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=3)[C:12]3[N:13]([C:15]([C:18]([NH:20][C:21]4[CH:26]=[CH:25][CH:24]=[C:23]([C:27]5[N:31]=[C:30]([CH:32]([CH3:34])[CH3:33])[O:29][N:28]=5)[CH:22]=4)=[O:19])=[CH:16][N:17]=3)[N:14]=2)[CH2:4]... | 2 |
[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[NH:10][NH2:11].C([O:14][C:15](=O)[CH2:16][C:17]([C:19]1[CH:24]=[CH:23][CH:22]=[C:21]([CH3:25])[CH:20]=1)=O)C>C(O)C>[S:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[N:10]1[C:15](=[O:14])[CH:16]=[C:17]([C:19]2[CH:24]=[CH:23][CH:22]=[C:21]([CH3:25])[CH:20]... | 2 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH2:11][C@@H:10]([NH:14][C:15]2[C:20]([CH3:21])=[CH:19][CH:18]=[CH:17][N+:16]=2[O-:22])[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[N:23]1[N:27]2[CH:28]=[CH:29][CH:30]=[N:31][C:26]2=[C:25]([C:32]2[CH:40]=[CH:39][C:35]([C:36](O)=[O:37])=[CH:34][CH:33]=2)[CH:24]=1.CN(C(ON1N=NC2C=CC=N... | 1 |
[CH:1]1([C:4]2[CH:5]=[CH:6][C:7]([C:10]([O:12]CC3C=CC=CC=3)=[O:11])=[N:8][CH:9]=2)[CH2:3][CH2:2]1>CO.[OH-].[OH-].[Pd+2]>[CH:1]1([C:4]2[CH:5]=[CH:6][C:7]([C:10]([OH:12])=[O:11])=[N:8][CH:9]=2)[CH2:2][CH2:3]1 | 1 |
[CH3:1][C:2]1[CH2:3][CH:4]2[C:9]([CH3:13])([CH2:10][C:11]=1[CH3:12])[C:8](=[O:14])[CH2:7][CH2:6][CH2:5]2.[H][H]>C1CCCCC1.[Pd]>[CH3:1][CH:2]1[CH:11]([CH3:12])[CH2:10][C:9]2([CH3:13])[CH:4]([CH2:5][CH2:6][CH2:7][C:8]2=[O:14])[CH2:3]1 | 2 |
[Br:1][C:2]1[S:3][C:4](Br)=[C:5]2[CH:11]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)[CH2:10][N:9]([CH3:18])[CH2:8][CH2:7][C:6]=12>C(O)(=O)C.[Zn]>[Br:1][C:2]1[S:3][CH:4]=[C:5]2[CH:11]([C:12]3[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=3)[CH2:10][N:9]([CH3:18])[CH2:8][CH2:7][C:6]=12 | 1 |
O[C@H](CO)[C@H]1CC(N(C1)C(=O)OCC1=CC=CC=C1)=O>>C(=O)[C@H]1CC(N(C1)C(=O)OCC1=CC=CC=C1)=O | 5 |
Cl.ClCCN1CCOCC1.CS(=O)(=O)NCC1=CC=C(C(=O)OC)C=C1>>[Cl-].C(=O)(O)C1=CC=C(CN(S(=O)(=O)C)CC[NH+]2CCOCC2)C=C1 | 5 |
C[Si](C)(C)C=[N+]=[N-].CS(=O)(=O)C1=CC=C(C=C1)CC(=O)O>>COC(CC1=CC=C(C=C1)S(=O)(=O)C)=O | 5 |
C(C1=CC=CC=C1)OC1=CC(=C(C=C1CC)C1=C(C=C(C(=C1)CC)OCC1=CC=CC=C1)F)C1(CCC1)O>N(C)(C)C=O.[H-].[Na+].[Cl-].[NH4+]>C(C1=CC=CC=C1)OC1=C(C=C2C3=C(C=C(C(=C3)CC)OCC3=CC=CC=C3)C3(CCC3)OC2=C1)CC | 3 |
ClC(=O)OC.NC=1C=CC(=C(C#N)C1)S(=O)(=O)C(C)C>>C(#N)C=1C=C(C=CC1S(=O)(=O)C(C)C)NC(OC)=O | 5 |
C1(CCC1)N1CC2=C(C3=C(C1)C=C(C=C3)OC)C=CC(=C2)OC>CO[H].ClCCl.B(Br)(Br)Br>Br.C1(CCC1)N1CC2=C(C3=C(C1)C=C(C=C3)O)C=CC(=C2)O | 3 |
CO\C=C\1/CCCC=2SC=CC21.CO\C=C/1\CCCC=2SC=CC21>S(O)(O)(=O)=O.CC(=O)C>S1C2=C(C=C1)C(CCC2)C=O | 3 |
Cl.C12CNCC2C1.ClC1=CC=C(C(=N1)C#N)CN1N=CC(=C1)C(=O)OCC>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>C12CN(CC2C1)C1=CC=C(C(=N1)C#N)CN1N=CC(=C1)C(=O)OCC | 3 |
FC(C=1C=C(C(=O)N)C=CC1)(F)F.BrCC=1C=C(C=CC1)B1OC(C(O1)(C)C)(C)C>C1CCCO1.[H-].[Na+].[Cl-].[NH4+]>CC1(OB(OC1(C)C)C=1C=C(C=CC1)CNC(C1=CC(=CC=C1)C(F)(F)F)=O)C | 3 |
CC[Mg+].[Br-].NC=1SC2=C(N1)C=CC(=C2)C(=O)OCC>O1CCOCC1>NC=1SC2=C(N1)C=CC(=C2)C(CC)(CC)O | 3 |
[OH:1][CH2:2][C:3]1[CH:4]=[C:5]([CH:13](C(C)(C)C)[O:14][SiH](C)C)[CH:6]=[C:7]([C:9]([SH:12])([CH3:11])[CH3:10])[CH:8]=1>C(O)(=O)C.C1COCC1.O>[OH:1][CH2:2][C:3]1[CH:8]=[C:7]([C:9]([SH:12])([CH3:10])[CH3:11])[CH:6]=[C:5]([CH2:13][OH:14])[CH:4]=1 | 1 |
C(#N)CC1=NC=CC(=C1)C.ClC1=C(C=CC=C1)C(C(=O)O)CO>O.CO[H].[Na]>ClC1=C(C=CC=C1)C1OC(=C(C1=O)C1=NC=CC(=C1)C)N | 3 |
[F:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][C:11]=1B1OC(C)(C)C(C)(C)O1)[CH2:8][N:7](C)[CH2:6][CH2:5]2.[Cl:22][C:23]1N=N[C:26](C)=[CH:27][CH:28]=1.C(=O)([O-])[O-].[Cs+].[Cs+].CN(C)C1[C:47]2C(=[CH:43][CH:44]=[CH:45][C:46]=2[N:48](C)C)C=CC=1.ClC(O[CH:56]([Cl:58])[CH3:57])=O.C[N:60](C)C=O>O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC... | 2 |
Br[CH2:2][C:3]1[CH:4]=[C:5]([C:17]([NH:19][CH2:20][C:21]2[C:22](=[O:29])[NH:23][C:24]([CH3:28])=[CH:25][C:26]=2[CH3:27])=[O:18])[C:6]2[CH:7]=[N:8][N:9]([CH:12]3[CH2:16][CH2:15][CH2:14][CH2:13]3)[C:10]=2[CH:11]=1>CO.[Pd]>[CH:12]1([N:9]2[C:10]3[CH:11]=[C:3]([CH3:2])[CH:4]=[C:5]([C:17]([NH:19][CH2:20][C:21]4[C:22](=[O:29]... | 1 |
CS(C)=O.C(Cl)(=O)C(Cl)=O.[C:11]([N:18]1[CH2:23][CH2:22][CH:21]([CH2:24][OH:25])[CH2:20][CH2:19]1)([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12].C(N(CC)CC)C.[NH4+].[Cl-]>C(Cl)Cl>[CH:24]([CH:21]1[CH2:22][CH2:23][N:18]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:19][CH2:20]1)=[O:25] | 1 |
Cl.BrC=1C=NC=CC1Cl>O.[OH-].[Na+].C(C)(=S)[O-].[K+]>BrC=1C=NC=CC1S | 3 |
CNCC(C)C.ClC=1C(=NC2=CC=C(C=C2N1)C(=O)OC)C1=CC=C(C=C1)F>>FC1=CC=C(C=C1)C1=NC2=CC=C(C=C2N=C1N(C)CC(C)C)C(=O)OC | 5 |
C(OC([N:8]1[CH2:13][CH2:12][N:11]([C:14]2[C:19]([CH3:20])=[CH:18][C:17]([CH3:21])=[C:16]([CH3:22])[N:15]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.[ClH:23].C(OCC)(=O)C.C(OCC)(=O)C>C(Cl)(Cl)Cl>[ClH:23].[CH3:20][C:19]1[C:14]([N:11]2[CH2:10][CH2:9][NH:8][CH2:13][CH2:12]2)=[N:15][C:16]([CH3:22])=[C:17]([CH3:21])[CH:18]=1 | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:16][OH:17])=[C:6]([CH:15]=1)[CH:7]([OH:14])[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.[C:18](OC(=O)C)(=[O:20])[CH3:19]>C1C=CC=CC=1>[C:18]([O:17][CH2:16][C:5]1[CH:4]=[CH:3][C:2]([Cl:1])=[CH:15][C:6]=1[CH:7]([OH:14])[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)(=[O:20])[CH3:19] | 1 |
C(C)(C)OB1OC(C(O1)(C)C)(C)C.C(C)(C)[Si](OCC=1SC=CC1C)(C(C)C)C(C)C>>C(C)(C)[Si](OCC=1SC(=CC1C)B1OC(C(O1)(C)C)(C)C)(C(C)C)C(C)C | 5 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH2:13][CH2:12][N:11]([C:14]([O:16][CH2:17][C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)=[O:15])[CH2:10][CH:9]2[O:24][CH2:25][C:26]2[CH:27]=[CH:28][C:29]3[O:34][CH2:33][CH2:32][N:31]([CH2:35][CH2:36][CH2:37][O:38][CH3:39])[C:30]=3[CH:40]=2)=[CH:4][CH:3]=1.[CH3:41][N:42](C)[C:43]... | 1 |
ClCC1=NC(=CC=C1)F.COC(C1=CC(=C(C=C1)C)N1C(=NC(=C(C1=O)Cl)OCC1=CC=C(C=C1)OC)C)=O>>COC(C1=CC(=C(C=C1)C)N1C(=NC(=C(C1=O)Cl)OCC1=NC(=CC=C1)F)C)=O | 5 |
[C:1]([O:5][C:6]([NH:8][CH:9]([C:27](=[O:31])[N:28]([CH3:30])[CH3:29])[CH2:10][C:11]1[CH:26]=[CH:25][C:14]([O:15][C:16]2[CH:24]=[CH:23][C:19]([C:20]([OH:22])=O)=[CH:18][N:17]=2)=[CH:13][CH:12]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].CN1CCOCC1.Cl.[NH2:40][OH:41].C(O)(=O)C>CN(C=O)C>[C:1]([O:5][C:6](=[O:7])[NH:8][CH:9]([C:27](... | 1 |
C1[C@H](O[C@H](S1)CO)N2C=CC(=NC2=O)N.C1=CC=C(C(=C1)C(=O)O)O>O.CCN(CC)CC.C(C)(=O)OCC>NC1=NC(N(C=C1)[C@@H]1CS[C@@H](O1)CO)=O | 3 |
C(C)(=O)NN1C(=NC2=C1C=CC(=C2)OC(F)F)S>>Cl.NN1C(=NC2=C1C=CC(=C2)OC(F)F)S | 5 |
[I:1][C:2]1[CH:3]=[C:4]2C(=[CH:10][CH:11]=1)NC=[C:6]([C:12]([OH:14])=[O:13])[C:5]2=[O:15].[C:16](=O)([O-])[O-].[K+].[K+].I[CH2:23][CH3:24].[CH3:25][N:26]([CH:28]=O)[CH3:27]>CCOC(C)=O>[CH2:23]([O:14][C:12]([C:6]1[C:5](=[O:15])[C:4]2[C:27](=[CH:10][CH:11]=[C:2]([I:1])[CH:3]=2)[N:26]([CH2:25][CH3:16])[CH:28]=1)=[O:13])[CH... | 2 |
OC=1C(=C(C=NC1C)CCC(=O)OCC)CO>>C(=O)C1=C(C=NC(=C1O)C)CCC(=O)OCC | 5 |
C1(CCCCC1)COC1=C(C=CC(=C1)OCCOC)/C=C/C(=O)OCC>>C1(CCCCC1)COC1=C(C=CC(=C1)OCCOC)/C=C/C(=O)O | 5 |
COC(C1=C(C=CC(=C1)[N+](=O)[O-])OC1=CC=CC=C1)=O>>[N+](=O)([O-])C=1C=CC(=C(C(=O)NN)C1)OC1=CC=CC=C1 | 5 |
FC1=C(C=CC=C1)[N+](=O)[O-].CC=1C=C(N(N1)C1=C(C=CC=C1)C)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>CC1=NN(C(=C1)OC1=C(C=CC=C1)[N+](=O)[O-])C1=C(C=CC=C1)C | 3 |
COC(C1=C(C(=CC(=C1)OC)O)C)=O>C(Cl)(Cl)(Cl)[H].BrBr>COC(C1=C(C(=CC(=C1C)O)OC)Br)=O | 3 |
IC1CCOCC1.O=C1NN=NN1/C=C/C(=O)OC>>O=C1N(N=NN1/C=C/C(=O)OC)C1CCOCC1 | 5 |
[F:1][C:2]1[CH:10]=[C:9]([F:11])[CH:8]=[C:7]2[C:3]=1[CH:4]=[CH:5][NH:6]2.[C:12]([O:16][CH3:17])(=[O:15])[CH2:13][SH:14].II.[I-].[K+]>CO.O>[F:1][C:2]1[CH:10]=[C:9]([F:11])[CH:8]=[C:7]2[C:3]=1[C:4]([S:14][CH2:13][C:12]([O:16][CH3:17])=[O:15])=[CH:5][NH:6]2 | 1 |
[CH:1]1[C:6]([CH2:7][C:8]2[CH:13]=[CH:12][C:11]([F:14])=[CH:10][CH:9]=2)=[CH:5][CH:4]=[C:3]([F:15])[CH:2]=1.[OH2:16]>O=[Mn]=O>[F:15][C:3]1[CH:2]=[CH:1][C:6]([C:7]([C:8]2[CH:13]=[CH:12][C:11]([F:14])=[CH:10][CH:9]=2)=[O:16])=[CH:5][CH:4]=1 | 1 |
ClC1=C(C(=C(C(=N1)C(=O)O)C)C)C#N.C(=C\C)/C1=NNC2=CC=C(C=C12)N>ClCCl.CCN(CC)CC.C(C)(=O)OCC>ClC1=C(C(=C(C(=N1)C(=O)NC=1C=C2C(=NNC2=CC1)\C=C\C)C)C)C#N | 3 |
Cl.NCC(=O)N.[N+](=O)([O-])C1=CC=C(C=C1)OC(NC(C#CC1=CN=C(S1)OC1=CC=C(C=C1)OC1=CC=CC=C1)C)=O>>CC(C#CC1=CN=C(S1)OC1=CC=C(C=C1)OC1=CC=CC=C1)NC(=O)NCC(=O)N | 5 |
COC1=CC=C(CN2N=CC(=C2)C=2N=C(SC2)NC2=NC=CC(=N2)C)C=C1>N(C)(C)C=O.ClN1C(CCC1=O)=O>ClC1=C(N=C(S1)NC1=NC=CC(=N1)C)C=1C=NN(C1)CC1=CC=C(C=C1)OC | 3 |
[CH2:1]([N:8]1[C:13](=[O:14])[C:12]([O:15][CH3:16])=[C:11](Cl)[CH:10]=[N:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:18][C:19]1[CH:24]=[CH:23][C:22](B(O)O)=[CH:21][CH:20]=1.C([O-])([O-])=O.[Na+].[Na+]>C1(C)C=CC=CC=1.CCO.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=C... | 1 |
FC1=C(C=CC=C1)B(O)O.BrC1=CC=C(C=C1)[C@@H](C(F)(F)F)N[C@H](C(=O)N1[C@H]2[C@@H]([C@H](C1)F)OC[C@@H]2O)CC(C)C.COC.C(C)O>>F[C@@H]1[C@@H]2[C@H](N(C1)C([C@H](CC(C)C)N[C@H](C(F)(F)F)C1=CC=C(C=C1)C1=C(C=CC=C1)F)=O)[C@H](CO2)O | 5 |
[CH3:1][N:2]1[CH:6]=[C:5]([C:7]2[N:12]=[C:11]([C:13]3[CH:14]=[N:15][N:16]([C:18]4([CH2:29][C:30]([O:32]CC)=[O:31])[CH2:21][N:20]([S:22]([C:25]([F:28])([F:27])[F:26])(=[O:24])=[O:23])[CH2:19]4)[CH:17]=3)[N:10]3[CH:35]=[CH:36][N:37]=[C:9]3[CH:8]=2)[CH:4]=[N:3]1.[Li+].[OH-]>C1COCC1>[CH3:1][N:2]1[CH:6]=[C:5]([C:7]2[N:12]=[... | 2 |
[I:1]I.[Br:3][C:4]1[CH:5]=[C:6]([C:9]([NH:16][C:17]([NH:19][C:20](=[O:36])[O:21][CH2:22][CH:23]2[C:35]3[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=3[C:29]3[C:24]2=[CH:25][CH:26]=[CH:27][CH:28]=3)=[S:18])([CH3:15])[CH2:10][C:11]([CH2:13][OH:14])=[CH2:12])[S:7][CH:8]=1>C1COCC1.CCOC(C)=O>[Br:3][C:4]1[CH:5]=[C:6]([C:9]2([CH3:15])... | 2 |
[I:1][C:2]1[CH:3]=[C:4]([OH:21])[CH:5]=[C:6]([I:20])[C:7]=1[O:8][C:9]1[CH:14]=[CH:13][C:12]([O:15]C)=[C:11]([CH:17]([CH3:19])[CH3:18])[CH:10]=1.B(Br)(Br)Br>ClCCl>[I:1][C:2]1[CH:3]=[C:4]([OH:21])[CH:5]=[C:6]([I:20])[C:7]=1[O:8][C:9]1[CH:14]=[CH:13][C:12]([OH:15])=[C:11]([CH:17]([CH3:19])[CH3:18])[CH:10]=1 | 1 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)Cl.C(C)C1=C2N(C3=CC=CC=C13)C(C(CC2)CC=2N=CNC2C)=O>N(C)(C)C=O.O.CCN(CC)CC>C(C)C1=C2N(C3=CC=CC=C13)C(C(CC2)CC=2N=CN(C2C)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)=O | 3 |
C(C)I.C(N)(=O)C1=CC=C(CC=2NC3=CC=C(C=C3C2)C(=O)OCC)C=C1>C1CCCO1.Cl.[OH-].[K+]>C(N)(=O)C1=CC=C(CC=2N(C3=CC=C(C=C3C2)C(=O)OCC)CC)C=C1 | 3 |
O1C(OCC1)C=1C=C(C=CC1)C(O)C1=CC=CC=C1>>O1C(OCC1)C=1C=C(C=CC1)C(=O)C1=CC=CC=C1 | 5 |
Cl[C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][N:3]=1.[NH2:12][CH2:13][C:14]1[CH:19]=[CH:18][C:17]([C:20]2[C:21]([C:27]([O:29][CH3:30])=[O:28])=[C:22]([F:26])[CH:23]=[CH:24][CH:25]=2)=[CH:16][C:15]=1[F:31].C(N(CC)CC)C>CO>[F:31][C:15]1[CH:16]=[C:17]([C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([F:26])[C:21]=2[C:... | 2 |
C1(=CC=CC=C1)N1C(=NC2=C1C=C(C=C2)OCCCCCC#N)C2=CC=CC=C2>O(O[H])[H].CO[H].C([O-])([O-])=O.[K+].[K+]>C1(=CC=CC=C1)N1C(=NC2=C1C=C(C=C2)OCCCCCC(=O)N)C2=CC=CC=C2 | 3 |
[N:1]1([CH2:7][C:8]2[CH:9]=[C:10]([CH:13]=[CH:14][CH:15]=2)[CH2:11]O)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.S(Cl)([Cl:18])=O>ClCCl>[ClH:18].[N:1]1([CH2:7][C:8]2[CH:9]=[C:10]([CH:13]=[CH:14][CH:15]=2)[CH2:11][Cl:18])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1 | 1 |
[C:1]([C:5]1[CH:9]=[C:8]([NH:10][C:11]([NH:13][C@@H:14]2[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[C@H:17]([O:24][C:25]3[CH:26]=[CH:27][C:28]4[N:29]([C:31]([C@@H:34]5[CH2:38][CH2:37][CH2:36][N:35]5[CH3:39])=[N:32][N:33]=4)[CH:30]=3)[CH2:16][CH2:15]2)=[O:12])[N:7]([C:40]2[CH:41]=[C:42]([CH:49]=[CH:50][CH:51]=2)[CH2... | 1 |
CN(C(C(=O)O)=O)C.C(C)(C)(C)OC(NC1=NC=C(C=N1)C1=NC(=C2N=C(N(C2=N1)CC(F)(F)F)N1CCNCC1)N1CCOCC1)=O>>C(C)(C)(C)OC(NC1=NC=C(C=N1)C1=NC(=C2N=C(N(C2=N1)CC(F)(F)F)N1CCN(CC1)C(C(=O)N(C)C)=O)N1CCOCC1)=O | 5 |
FC1=C(COCCO)C=CC(=C1)[N+](=O)[O-]>>NC1=CC(=C(COCCO)C=C1)F | 5 |
Cl.CN(C)CCCN=C=NCC.[Br:13][C:14]1[CH:22]=[CH:21][C:17]([C:18]([OH:20])=O)=[CH:16][N:15]=1.[C:23]1([S:33]([NH2:36])(=[O:35])=[O:34])[C:24]([S:29]([NH2:32])(=[O:31])=[O:30])=[CH:25][CH:26]=[CH:27][CH:28]=1.O>CN(C)C1C=CN=CC=1.CN(C)C=O>[Br:13][C:14]1[CH:22]=[CH:21][C:17]([C:18]([NH:36][S:33]([C:23]2[CH:28]=[CH:27][CH:26]=[... | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][CH:9]=1)[CH:5]=O.[CH2:10]([O:12][C:13](=[O:22])[CH2:14][C:15]([C:17]([O:19][CH2:20][CH3:21])=[O:18])=O)[CH3:11].[CH2:23]([O:25][C:26](=[O:35])[C:27](=[NH:34])[CH2:28][C:29]([O:31][CH2:32][CH3:33])=[O:30])[CH3:24]>C(O)C>[CH2:20]([O:19][C:17]([C:15]1[NH:34][C:27]([C:26]([O:25][CH2:2... | 1 |
C=C1CC(O1)=O.NN1CCOCC1>>N1(CCOCC1)NC(CC(C)=O)=O | 5 |
C(#N)C1=CC=C(C=C1)N1CCNCC1.BrC=1C(NC(NC1C)=O)=O>C([O-])([O-])=O.[K+].[K+].[F-].[K+].CN(P(=O)(N(C)C)N(C)C)C>C(#N)C1=CC=C(C=C1)N1CCN(CC1)C=1C(NC(NC1C)=O)=O | 3 |
[CH:1](=[C:8]1/[N:9]=[C:10]([C:14]2[CH:19]=[C:18]([F:20])[CH:17]=[CH:16][C:15]=2[F:21])[NH:11][C:12]/1=[O:13])/[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH:22](=[O:26])/[CH:23]=[CH:24]/[CH3:25]>>[F:21][C:15]1[CH:16]=[CH:17][C:18]([F:20])=[CH:19][C:14]=1[C:10]1[NH:11][C:12]2[O:13][C:22](=[O:26])[CH:23]([CH2:24][CH3:25])... | 1 |
ClC1=CC=C2C=CC(=NC2=C1)/C=C/C=1C=C(C=CC1)C(CCC1=C(C(=O)O)C=CC=C1)O>>ClC1=CC=C2C=CC(=NC2=C1)/C=C/C=1C=C(C=CC1)C1CCC2=C(C(O1)=O)C=CC=C2 | 5 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[C:4]([N+:10]([O-])=O)[CH:3]=1.NC1C2N=C(CO)NC=2C=CC=1>>[F:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[C:4]([NH2:10])[CH:3]=1 | 2 |
BrC1=CN=C(C(=N1)C(=O)OC)N1CCC2([C@@H]([C@@H](OC2)C)NC(=O)OC(C)(C)C)CC1>CC(C)C[AlH]CC(C)C.ClCCl>BrC=1N=C(C(=NC1)N1CCC2([C@@H]([C@@H](OC2)C)NC(OC(C)(C)C)=O)CC1)CO | 3 |
C(C)(=O)OC(C)=O>>CC1=CC=C(C=C1)C(=O)C | 5 |
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