smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Cl:1][C:2]1[CH:3]=[C:4]([CH:17]=[CH:18][C:19]=1[Cl:20])[O:5][C:6]1[C:11]([CH3:12])=[CH:10][C:9]([N+:13]([O-])=O)=[C:8]([CH3:16])[CH:7]=1.O.O.[Sn](Cl)Cl.C([O-])(O)=O.[Na+]>O1CCOCC1.Cl>[Cl:1][C:2]1[CH:3]=[C:4]([CH:17]=[CH:18][C:19]=1[Cl:20])[O:5][C:6]1[C:11]([CH3:12])=[CH:10][C:9]([NH2:13])=[C:8]([CH3:16])[CH:7]=1 | 1 |
Br[CH2:2][CH2:3][CH2:4][CH2:5][O:6][C:7]1[CH:8]=[CH:9][C:10]2[C:14]([C:15]3[CH:20]=[CH:19][C:18]([Br:21])=[CH:17][CH:16]=3)=[C:13]([CH3:22])[S:12][C:11]=2[CH:23]=1.[CH3:24][O:25][CH2:26][CH2:27][NH:28][CH2:29][CH3:30]>>[Br:21][C:18]1[CH:19]=[CH:20][C:15]([C:14]2[C:10]3[CH:9]=[CH:8][C:7]([O:6][CH2:5][CH2:4][CH2:3][CH2:2... | 1 |
ClC1=NC2=CC=C(C=C2C(=N1)Cl)C.NCC1(CC1)NC(OC(C)(C)C)=O>>ClC1=NC2=CC=C(C=C2C(=N1)NCC1(CC1)NC(OC(C)(C)C)=O)C | 5 |
BrCC=1N(C2=CC=C(C=C2C1)C(F)(F)F)S(=O)(=O)C1=CC(=CC=C1)C(C)(C)C.OB(C1=CC=C(O1)C(=O)O)O>CCO[H].C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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]>CC(C)(C)C=1C=C(C=CC1)S(=O)(=O)N1C(=CC2=CC(=CC=C12)C(F)(F)F)CC1=CC=C(O1)C(=O)O | 3 |
FC1(CN2CC[C@@]2(C1)COC=1N=C2C3=C(O[C@H]([C@@H]4[C@@H]5CC[C@H](CN24)N5C(=O)OC(C)(C)C)C)N=C(C(=C3N1)F)C1=CC(=CC3=CC=C(C(=C13)C#C[Si](C(C)C)(C(C)C)C(C)C)F)OCOC)F>ClCCl.Cl.O1CCOCC1>FC1(CN2CC[C@@]2(C1)COC=1N=C2C3=C(O[C@H]([C@@H]4[C@@H]5CC[C@H](CN24)N5)C)N=C(C(=C3N1)F)C1=CC(=CC3=CC=C(C(=C13)C#C[Si](C(C)C)(C(C)C)C(C)C)F)O)F | 3 |
ClC1=C(C=C(C(=C1)F)F)NC(C)=O>>ClC1=CC(=C(C(=C1N)[N+](=O)[O-])F)F | 5 |
Cl[C:2]1[CH:3]=[CH:4][N:5]2[C:10]([C:11]=1[CH3:12])=[C:9]([CH:13]1[CH2:15][CH2:14]1)[CH:8]=[C:7]([C:16]([O:18][CH3:19])=[O:17])[C:6]2=[O:20].CC1(C)C(C)(C)OB([C:29]2[CH:30]=[CH:31][C:32]([OH:35])=[N:33][CH:34]=2)O1>>[OH:35][C:32]1[N:33]=[CH:34][C:29]([C:2]2[CH:3]=[CH:4][N:5]3[C:10]([C:11]=2[CH3:12])=[C:9]([CH:13]2[CH2:1... | 1 |
[C:1]1([CH:7]2[O:11][N:10]=[C:9]([C:12]([O:14]CC)=[O:13])[CH2:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1>[OH-].[Na+].O1CCOCC1>[C:1]1([CH:7]2[O:11][N:10]=[C:9]([C:12]([OH:14])=[O:13])[CH2:8]2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1 | 1 |
P(Cl)(Cl)(Cl)=O.CN([CH:9]=[O:10])C.[CH3:11][N:12]1[C:24]2[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=2[C:18]2[C:13]1=[CH:14][CH:15]=[CH:16][CH:17]=2.O>ClCCCl>[CH:9]([C:21]1[CH:22]=[CH:23][C:24]2[N:12]([CH3:11])[C:13]3[C:18]([C:19]=2[CH:20]=1)=[CH:17][CH:16]=[CH:15][CH:14]=3)=[O:10] | 2 |
[Si](C)(C)(C(C)(C)C)OCC[C@@H](C(=O)N[C@]1([C@@H](C1)C=C)C(=O)OCC)NC(=O)N(C)CCCCC=C>>[Si](C)(C)(C(C)(C)C)OCC[C@H]1C(N[C@@]2(C[C@H]2\C=C/CCCCN(C(N1)=O)C)C(=O)OCC)=O | 5 |
ClC1=C(CN2N=C(C3=CC=CC=C23)C2=NC=C(C(=N2)NC2=CC=NC=C2)OC)C(=CC=C1[N+](=O)[O-])Cl>>NC=1C(=C(CN2N=C(C3=CC=CC=C23)C2=NC=C(C(=N2)NC2=CC=NC=C2)OC)C(=CC1)Cl)Cl | 5 |
C(C=C)C(C(=O)OCC)C(=O)OCC>Cl.[Na]>C(C=C)C=1C(=NC=NC1O)O | 3 |
[S:1]1[C:5]([C:6]2[O:10]C(=O)C3(CCCC3)N=2)=[CH:4][C:3]2[CH:16]=[CH:17][CH:18]=[CH:19][C:2]1=2.Cl.[O:21]1CCOCC1.C(C1(C(O)=O)CCCCC1N)(OC(C)(C)C)=O>CN(C=O)C>[S:1]1[C:5]([C:6]([OH:10])=[O:21])=[CH:4][C:3]2[CH:16]=[CH:17][CH:18]=[CH:19][C:2]1=2 | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]=[C:9]2[N:13]([CH2:14][CH2:15][CH2:16][N:17]([C:25](=[NH:32])[N:26]3[CH2:31][CH2:30][O:29][CH2:28][CH2:27]3)C(=O)OC(C)(C)C)[C:12]([C:33]3[CH:38]=[CH:37][C:36]([N:39]4[CH2:44][CH2:43][O:42][CH2:41][CH2:40]4)=[CH:35][CH:34]=3)=[CH:11][S:10]2)=[CH:4][CH:3]=1.Cl>>[F:1][C:2]1[CH:7]=[CH:6][... | 1 |
N[C@@H]1CC[C@@H](N(C1)C(=O)OC(C)(C)C)CC1(CCOCC1)O.C1(CCC1)N1N=C(C2=CC=CC=C12)C(=O)O>>C1(CCC1)N1N=C(C2=CC=CC=C12)C(=O)N[C@@H]1CC[C@@H](N(C1)C(=O)OC(C)(C)C)CC1(CCOCC1)O | 5 |
C(CCC)N1C(C2=CC=C(C=C2C1)O)=O.BrC=1C=NC=CC1C1=CC=CC=C1>>C(CCC)N1C(C2=CC=C(C=C2C1)OC=1C=NC=CC1C1=CC=CC=C1)=O | 5 |
[I-].C[N+]1=CC=C(C=C1)C1=CC(=CC=C1)[N+](=O)[O-]>O.[Na+].[BH4-].CCO[H].[OH-].[Na+].[HH]>CN1CCC(CC1)C=1C=C(C=CC1)N | 3 |
ClC(C(=O)OC)=O.NC1=CC(=C(C=C1)OC)Br>O.ClCCl.C(C)(C)N(C(C)C)CC>BrC=1C=C(C=CC1OC)NC(C(=O)OC)=O | 3 |
BrC=1C=C(C(=NC1)CC(=O)OCC)[N+](=O)[O-]>>OC=1C=C(C(=NC1)CC(=O)OCC)[N+](=O)[O-] | 5 |
ClC=1C=C(OCC(=O)OC)C=C(C1C(C1=CC=C(C=C1)OCOC)O)Cl>ClCCl.C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>ClC=1C=C(OCC(=O)OC)C=C(C1CC1=CC=C(C=C1)O)Cl | 3 |
[NH2:1][C:2]1[C:3](Cl)=[N:4][CH:5]=[CH:6][CH:7]=1.[C:9]1(B(O)O)[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.C(=O)([O-])[O-].[Na+].[Na+]>Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.O1CCOCC1>[C:9]1([C:3]2[C:2]([NH2:1])=[CH:7][CH:6]=[CH:5][N:4]=2)[CH:14]=[CH:13][CH:12]=[CH:11][C... | 2 |
[N:1]1([C:6]([CH:8]2[C:13]3[N:14]=[CH:15][NH:16][C:12]=3[CH2:11][CH2:10][NH:9]2)=O)[CH2:5][CH2:4][CH2:3][CH2:2]1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCOCC1>[N:1]1([CH2:6][CH:8]2[C:13]3[N:14]=[CH:15][NH:16][C:12]=3[CH2:11][CH2:10][NH:9]2)[CH2:5][CH2:4][CH2:3][CH2:2]1 | 1 |
C(=O)(OC(C)(C)C)N1CCNCC1.C(=O)OC1=CN(C2=NC=CC=C21)S(=O)(=O)C2=CC=CC=C2>C1(=CC=CC=C1)C.C1(=CC=C(C=C1)S(=O)(=O)O)C>C1(=CC=CC=C1)S(=O)(=O)N1C=C(C=2C1=NC=CC2)N2CCN(CC2)C(=O)OC(C)(C)C | 3 |
C(C1=CC=CC=C1)OC1=CC(=CC2=C1C(CC(O2)(C)C)(O)CC(=O)OCC)C(CCCCCC)(C)C>CO[H].[HH].[Pd].C(=O)([O-])[O-].[Ca+2]>OC1(CC(OC2=C1C(=CC(=C2)C(CCCCCC)(C)C)O)(C)C)CC(=O)OC | 3 |
F[C:2]1[N:7]=[C:6]([C:8]2[NH:17][C:16](=[O:18])[C:15]3[C:10](=[CH:11][C:12]([O:21][CH3:22])=[CH:13][C:14]=3[O:19][CH3:20])[N:9]=2)[CH:5]=[CH:4][CH:3]=1.Cl.Cl.[N:25]1([CH:31]([CH3:34])[CH2:32][OH:33])[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]1.CN(C)C(N(C)C)=N>CS(C)=O.O>[OH:33][CH2:32][CH:31]([N:25]1[CH2:30][CH2:29][N:28]([... | 1 |
ClCC(=O)CCl.COC=1C=C(CN(C(=O)N)CC2=CC(=CC=C2)OC)C=CC1>N(C)(C)C=O>ClCC=1N=C(OC1)N(CC1=CC(=CC=C1)OC)CC1=CC(=CC=C1)OC | 3 |
Cl.COC(CNC)=O.C(C)(=O)C1=C(C(=C(OCC=2C=C(C=CC2)NC(C2=CC(=CC=C2)C(O)=C2C(OC(OC2=O)(C)C)=O)=O)C=C1)CCC)O>C1(=CC=CC=C1)C.O.O.CO[H].CCN(CC)CC>C(C)(=O)C1=C(C(=C(OCC=2C=C(C=CC2)NC(C2=CC(=CC=C2)C(=C2C(N(CC2=O)C)=O)O)=O)C=C1)CCC)O | 3 |
C(=O)([O-])[O-:2].[K+].[K+].CI.[CH2:9]([O:12][C@@H:13]([CH2:21][O:22][CH2:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1)[CH2:14][CH:15]1SCCCS1)[CH:10]=[CH2:11].COC(C)(C)C>C(#N)C.O>[CH2:9]([O:12][C@@H:13]([CH2:21][O:22][CH2:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1)[CH2:14][CH:15]=[O:2])[CH:10]=[CH2:11] | 1 |
[Br:1][C:2]1[CH:7]=[C:6]([S:8]C)[CH:5]=[CH:4][C:3]=1[C:10](=[O:18])[CH:11]([CH3:17])[CH2:12][C:13]([O:15][CH3:16])=[O:14].ClC1C=C(C=CC=1)C(OO)=O.CO.C(N(CC)CC)C>C(Cl)(Cl)Cl>[Br:1][C:2]1[CH:7]=[C:6]([SH:8])[CH:5]=[CH:4][C:3]=1[C:10](=[O:18])[CH:11]([CH3:17])[CH2:12][C:13]([O:15][CH3:16])=[O:14] | 1 |
[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][C:10]=2[O:12][CH:13]2[CH2:18][CH2:17][N:16]([CH3:19])[CH2:15][CH2:14]2)[N:5]=[CH:4][N:3]=1.[C:20]([C:22]1[CH:23]=[C:24]([CH:26]=[CH:27][C:28]=1[O:29][CH2:30][C:31]1[N:32]=[CH:33][S:34][CH:35]=1)[NH2:25])#[CH:21]>>[ClH:1].[C:20]([C:22]1[CH:23]=[C:24]([CH:26]=[CH:27][C:28]=1[... | 2 |
ClCCI.ClC1=CC=C(C=C1)C1=NN(C(N1)=O)CC(=O)NCC1=C(C=CC=C1)C(F)(F)F>>ClCCN1C(=NN(C1=O)CC(=O)NCC1=C(C=CC=C1)C(F)(F)F)C1=CC=C(C=C1)Cl | 5 |
[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][C:8]([CH2:14][CH3:15])=[N:9][C:10]=2[CH2:12][CH3:13])[NH:5][C:4](=[O:16])[CH:3]=1.C(=O)([O-])[O-].[K+].[K+].[CH3:23][C:24]1[C:25]([N:30]([CH2:53][O:54][CH2:55][CH2:56][O:57][CH3:58])[S:31]([C:34]2[S:35][C:36]([CH3:52])=[CH:37][C:38]=2[C:39]2[CH:50]=[CH:49][C:42]([CH2:43]OS(C)(=O)=O)=[CH... | 2 |
[CH3:1][C:2]1[C:11]([N+:12]([O-])=O)=[CH:10][CH:9]=[CH:8][C:3]=1[CH2:4][NH:5][CH2:6][CH3:7]>CCOC(C)=O.CCO.[Pd]>[CH2:6]([NH:5][CH2:4][C:3]1[C:2]([CH3:1])=[C:11]([CH:10]=[CH:9][CH:8]=1)[NH2:12])[CH3:7] | 1 |
[OH:1]C(O)=O.[CH3:5][C:6]1([CH2:14]C#N)[CH2:11][CH2:10][CH2:9][C:8](C)([CH3:12])[O:7]1>>[CH3:5][C:6]([OH:1])([CH2:11][CH2:10][CH2:9][C:8](=[O:7])[CH3:12])[CH3:14] | 1 |
CN(C1=C(C(=O)O)C=CC(=C1)C(F)(F)F)C.NC1=CC=C(C=C1)N(C(OC(C)(C)C)=O)CCN1N=CC=C1>N(C)(C)C=O.CCN(CC)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>CN(C1=C(C(=O)NC2=CC=C(C=C2)N(C(OC(C)(C)C)=O)CCN2N=CC=C2)C=CC(=C1)C(F)(F)F)C | 3 |
[O:1]=[C:2]1[CH2:8][CH2:7][C@H:6]([NH:9][C:10]([O:12][CH2:13][CH:14]2[C:26]3[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=3[C:20]3[C:15]2=[CH:16][CH:17]=[CH:18][CH:19]=3)=[O:11])[C:5](=[O:27])[N:4]2[C@H:28]([C:32]([O:34]C(C)(C)C)=[O:33])[CH2:29][CH2:30][CH2:31][N:3]12.C(N[C@@H]1C(=O)N2[C@H](C(O)=O)CCCN2C(=O)CC1)(=O)C1C=CC=CC=1.... | 1 |
ClC1=NC=CN=C1N1CCNCC1.CN1N=C(C(=C1)C=O)C>>ClC=1C(=NC=CN1)N1CCN(CC1)CC=1C(=NN(C1)C)C | 5 |
NC=1SC=CN1.CC=1C(=NC=C(C1)C)CN(C1CCNCC1)CC1=NC=CC=C1C(C)C>>S1C(=NC=C1)NC(=O)N1CCC(CC1)N(CC1=NC=CC=C1C(C)C)CC1=NC=C(C=C1C)C | 5 |
Cl[CH2:2][CH:3]=[CH:4][CH2:5][CH2:6][O:7][CH:8]([CH3:10])[CH3:9].NC(N)=[S:13].[OH-].[Na+]>O>[CH:8]([O:7][CH2:6][CH2:5][CH:4]=[CH:3][CH2:2][SH:13])([CH3:10])[CH3:9] | 1 |
FC1=C(C=CC=C1C=O)C1=CC=C(C=C1)O.CS(=O)(=O)OC1CCC2(CCC2)CC1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FC1=C(C=CC=C1C=O)C1=CC=C(C=C1)OC1CCC2(CCC2)CC1 | 3 |
C(#N)C=1SC=CC1C1=C(N(C2=CC=CC=C12)C(=O)OC(C)(C)C)C1=CC=CC=C1>ClCCl.C(=O)(C(F)(F)F)O>C1(=CC=CC=C1)C=1NC2=CC=CC=C2C1C1=C(SC=C1)C#N | 3 |
[O:1]1[CH2:5][CH2:4][CH2:3][CH2:2]1.[F:6][Sb-:7]([F:12])([F:11])([F:10])([F:9])[F:8].[Cl-:13].[Cr+3:14].N1C2C=CC=CC=2N=C1CNCC1NC2C=CC=CC=2N=1.[Cl-].[Cr+3].[NH:38]1[C:42]2[CH:43]=[CH:44][CH:45]=[CH:46][C:41]=2[N:40]=[C:39]1[CH2:47][N:48]([CH2:55][C:56]1[NH:60][C:59]2[CH:61]=[CH:62][CH:63]=[CH:64][C:58]=2[N:57]=1)[CH2:49... | 1 |
Br[C:2]1[CH:3]=[N:4][C:5]2[N:6]([N:8]=[C:9]([CH3:21])[C:10]=2[CH2:11][N:12]2[CH2:16][CH:15]([CH2:17][CH2:18][CH3:19])[CH2:14][C:13]2=[O:20])[CH:7]=1.[C:22]1([C:28]#[CH:29])[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>O.C(O)(C)C.[Pd]>[CH3:21][C:9]1[C:10]([CH2:11][N:12]2[CH2:16][CH:15]([CH2:... | 1 |
[NH2:1][C@@H:2]([C:18]1[CH:23]=[CH:22][C:21]([F:24])=[C:20]([F:25])[CH:19]=1)[CH2:3][C:4]([CH:6]1[C:11](=[O:12])[N:10]([CH:13]([CH3:15])[CH3:14])[C:9](=[O:16])[NH:8][C:7]1=[O:17])=O.Cl.[H][H]>C(O)C.[Zn]>[NH2:1][C@@H:2]([C:18]1[CH:23]=[CH:22][C:21]([F:24])=[C:20]([F:25])[CH:19]=1)[CH2:3][CH2:4][CH:6]1[C:11](=[O:12])[N:1... | 2 |
[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C[C@]12CC[C@@H]3C=4C=CC(=CC4CC[C@H]3[C@@H]1CCC2=O)O>>CC12C(CCC1C1CCC=3C=C(C=CC3C1CC2)O)=C | 5 |
ICI.C=C1CCC(CC1)CNC(OCC1=CC=CC=C1)=O>>C1CC12CCC(CC2)CNC(OCC2=CC=CC=C2)=O | 5 |
[Br:1][C:2]1[CH:3]=[C:4]2[CH:11]=[CH:10][N:9]([CH3:12])[C:5]2=[C:6](Cl)[N:7]=1.CN(C)[CH:15]=[O:16].[I:18]N1C(=O)CCC1=O.S(=O)(=O)(O)[O-].[Na+]>O>[Br:1][C:2]1[CH:3]=[C:4]2[C:11]([I:18])=[CH:10][N:9]([CH3:12])[C:5]2=[C:6]([O:16][CH3:15])[N:7]=1 | 1 |
C(C1=CC=CC=C1)N(CC1=CC=CC=C1)CP(=O)(OC(C)(C)C)OC(C)(C)C>CO[H].[HH].[Pd]>CC(C)(C)OP(=O)(OC(C)(C)C)CN | 3 |
[Si](C)(C)(C(C)(C)C)OC(CC(=O)OCC)C1(CC1)C(F)(F)F>O.C1CCCO1.[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-]>FC(C1(CC1)C(CCO)O)(F)F | 3 |
[Br:1]Br.[N:3]1[CH:8]=[CH:7][C:6]([C:9](=[O:11])[CH3:10])=[CH:5][CH:4]=1.[BrH:12].C(O)(=O)C>C(OCC)(=O)C>[BrH:1].[Br:12][CH2:10][C:9]([C:6]1[CH:7]=[CH:8][N:3]=[CH:4][CH:5]=1)=[O:11] | 2 |
[OH:1][C:2]1[C:11]([C:12](Cl)=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([C:15](Cl)=[O:16])[CH:8]=2)[CH:3]=1.[CH2:18]([NH2:30])[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][CH3:29].O>O1CCCC1>[OH:1][C:2]1[C:11]([C:12]([NH:30][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][... | 1 |
CC(C)(C)[S@@](=O)N.ClC1(C(C1)C=O)Cl>>ClC1(C(C1)C=N[S@](=O)C(C)(C)C)Cl | 5 |
C(#N)CC(=S)N.OCCOC1=CC=C(C=O)C=C1.NC1=CC(NC=C1)=O>C(C)(=O)O.CC(C)O>OCCOC1=CC=C(C=C1)C1=C(C(=NC=2C=CNC(C12)=O)S)C#N | 3 |
O1C(OCC1)C1=CC(=C(C=C1C)NC(=O)CCN1CCC(CC1)OC(NC1=C(C=CC=C1)C1=CC=CC=C1)=O)C>CC#N.Cl>C(=O)C1=CC(=C(C=C1C)NC(=O)CCN1CCC(CC1)OC(NC1=C(C=CC=C1)C1=CC=CC=C1)=O)C | 3 |
[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C:9]([OH:29])([C:16]([S:19]CC1C=CC(OC)=CC=1)([CH3:18])[CH3:17])[CH2:10][N:11]1[CH:15]=[N:14][CH:13]=[N:12]1.C1(OC)C=CC=CC=1>FC(F)(F)C(O)=O>[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C:9]([OH:29])([C:16]([SH:19])([CH3:17])[CH3:18])[CH2:10][N:11]1[CH:15]=[N:14][C... | 1 |
Cl[CH2:2][CH2:3][C:4]([NH:6][C:7]1[CH:12]=[CH:11][C:10]([F:13])=[CH:9][CH:8]=1)=[O:5].[Al+3].[Cl-].[Cl-].[Cl-].Cl>O>[F:13][C:10]1[CH:9]=[C:8]2[C:7](=[CH:12][CH:11]=1)[NH:6][C:4](=[O:5])[CH2:3][CH2:2]2 | 2 |
FC(C=1C=C(C=CC1)B(O)O)F.BrC=1C=C(C(=NC1)C)CN1C(OCCC1)=O>CC#N.O.C([O-])([O-])=O.[Na+].[Na+]>FC(C=1C=C(C=CC1)C=1C=C(C(=NC1)C)CN1C(OCCC1)=O)F | 3 |
[Cl:1][C:2]1[N:3]=[CH:4][C:5]2[CH:10]=[CH:9][NH:8][C:6]=2[N:7]=1.C(=O)([O-])[O-].[K+].[K+].Cl[CH2:18][C:19]1[CH:24]=[C:23]([CH3:25])[CH:22]=[CH:21][C:20]=1[N:26]([CH3:31])[S:27]([CH3:30])(=[O:29])=[O:28].C(OCC)(=O)C.CCCCCC>CN(C=O)C.O>[Cl:1][C:2]1[N:3]=[CH:4][C:5]2[CH:10]=[CH:9][N:8]([CH2:18][C:19]3[CH:24]=[C:23]([CH3:2... | 2 |
O1CCN(CC1)CCC(=O)OC.C1(=CC=CC=C1)C=1OC2=C(N1)C=C(C=C2)N>C1(=CC=CC=C1)C.C[Al](C)C>O1CCN(CC1)CCC(=O)NC=1C=CC2=C(N=C(O2)C2=CC=CC=C2)C1 | 3 |
[CH3:1][Si:2]([CH3:35])([CH3:34])[CH2:3][CH2:4][O:5][CH2:6][N:7]1[C:11]2[N:12]=[CH:13][N:14]=[C:15]([C:16]3[CH:17]=[N:18][N:19]([CH:21]([CH2:28][C:29](OCC)=[O:30])[CH2:22][C:23](OCC)=[O:24])[CH:20]=3)[C:10]=2[CH:9]=[CH:8]1.[AlH4-].[Li+]>C1COCC1>[CH3:35][Si:2]([CH3:1])([CH3:34])[CH2:3][CH2:4][O:5][CH2:6][N:7]1[C:11]2[N:... | 1 |
C(C1=CC=CC=C1)(=O)Cl.NC=1C=2N=C3C(=NC2C=CC1)OCC1N3CCCC1>ClCCl.[OH-].[Na+]>C1CCCC2N1C=1C(=NC=3C=CC=C(C3N1)NC(C1=CC=CC=C1)=O)OC2 | 3 |
[C:1]1(C)[CH:6]=[CH:5][C:4]([S:7](O)(=O)=O)=CC=1.[CH:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1>C1(C)C=CC=CC=1>[CH:12]1([C:4]2[S:7][CH:1]=[CH:6][CH:5]=2)[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1 | 1 |
C([N:8]1[CH2:22][CH2:21][C:20]2[C:11](=[N:12][C:13]3[CH:14]=[CH:15][CH:16]=[CH:17][C:18]=3[C:19]=2[CH3:23])[CH2:10][CH2:9]1)C1C=CC=CC=1.Cl[C:25]([O:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)=[O:26]>>[C:28]1([O:27][C:25]([N:8]2[CH2:22][CH2:21][C:20]3[C:11](=[N:12][C:13]4[CH:14]=[CH:15][CH:16]=[CH:17][C:18]=4[C:1... | 1 |
FC1=CC=C(C=C1)O.C(C)OC(=O)C=1SC(=C2C1CCC=1C=NN(C21)C)S(=O)(=O)C>CC(C)(C)[O-].[K+].CN1C(CCC1)=O>FC1=CC=C(OC=2SC(=C3CCC=4C=NN(C4C32)C)C(=O)OCC)C=C1 | 3 |
[H-].[Na+].[NH2:3][C:4]1[CH:9]=[C:8]([CH2:10][OH:11])[CH:7]=[CH:6][N:5]=1.[Cl:12][C:13]1[C:18]([Cl:19])=[C:17]([N+:20]([O-:22])=[O:21])[CH:16]=[CH:15][C:14]=1F>C1COCC1>[Cl:12][C:13]1[C:18]([Cl:19])=[C:17]([N+:20]([O-:22])=[O:21])[CH:16]=[CH:15][C:14]=1[O:11][CH2:10][C:8]1[CH:7]=[CH:6][N:5]=[C:4]([NH2:3])[CH:9]=1 | 2 |
FC1=CC=C(C=C1)B(O)O.BrCC1=CC=C(C(=N1)C1=CC(=CC=C1)C(F)(F)F)OC>>FC1=CC=C(CC2=CC=C(C(=N2)C2=CC(=CC=C2)C(F)(F)F)OC)C=C1 | 5 |
C(N(CC)C(C)C)(C)C.[CH:10]1([N:13]2[CH:17]=[C:16]([C:18]3[CH:27]=[C:26]4[C:21]([NH:22][C@@H:23]([CH3:36])[CH2:24][N:25]4[C:28]([O:30][CH:31]4[CH2:35][CH2:34][CH2:33][CH2:32]4)=[O:29])=[CH:20][CH:19]=3)[CH:15]=[N:14]2)[CH2:12][CH2:11]1.[CH:37]1([C:40](Cl)=[O:41])[CH2:39][CH2:38]1>ClCCCl>[CH:37]1([C:40]([N:22]2[C:21]3[C:2... | 1 |
CC=1C(=C2CCC(C2=CC1)=O)OS(=O)(=O)C1=CC=C(C=C1)C>O.ClCCl.B(F)(F)F.CCOCC.C(C)[SiH](CC)CC>CC1=CC=C(C=C1)S(=O)(=O)OC1=C2CCCC2=CC=C1C | 3 |
Cl.[Cl:2][C:3]1[CH:4]=[C:5]([NH:10][NH2:11])[CH:6]=[CH:7][C:8]=1[Cl:9].[CH3:12][CH2:13][O:14][C:15]([CH:17]([C:21]([CH3:23])=O)[C:18]([CH3:20])=O)=[O:16]>>[CH2:13]([O:14][C:15]([C:17]1[C:18]([CH3:20])=[N:11][N:10]([C:5]2[CH:6]=[CH:7][C:8]([Cl:9])=[C:3]([Cl:2])[CH:4]=2)[C:21]=1[CH3:23])=[O:16])[CH3:12] | 1 |
ClC1=CC=C(C=C1)[C@@H](C(=O)O)[C@H](C(F)(F)F)C.NC=1C=C(C=CC1Cl)C(CC(=O)OC(C)(C)C)C1CC1>ClCCl.c1ccncc1.ClC(=C(C)C)N(C)C>ClC1=C(C=C(C=C1)C(CC(=O)OC(C)(C)C)C1CC1)NC([C@@H]([C@H](C(F)(F)F)C)C1=CC=C(C=C1)Cl)=O | 3 |
[CH2:1]([O:3][C:4](=[O:13])[CH2:5][CH:6]([CH2:11]Br)[CH2:7][CH:8]([CH3:10])[CH3:9])[CH3:2].[P:14]([O:21]CC)([O:18][CH2:19][CH3:20])[O:15][CH2:16][CH3:17]>>[CH2:1]([O:3][C:4](=[O:13])[CH2:5][CH:6]([CH2:11][P:14]([O:18][CH2:19][CH3:20])([O:15][CH2:16][CH3:17])=[O:21])[CH2:7][CH:8]([CH3:10])[CH3:9])[CH3:2] | 1 |
C(C)(C)(C)OC(=O)N1CCC(CCC1)=O>O.C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].C1=CC=C(C=C1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F>FC(S(=O)(=O)O\C=1\CCN(CC/C1)C(=O)OC(C)(C)C)(F)F | 3 |
[Br:1][CH2:2][C:3]([CH:5]1[O:10][C:9]2[CH:11]=[CH:12][CH:13]=[CH:14][C:8]=2[O:7][CH2:6]1)=[O:4].[BH4-].[Na+]>CO>[Br:1][CH2:2][CH:3]([CH:5]1[O:10][C:9]2[CH:11]=[CH:12][CH:13]=[CH:14][C:8]=2[O:7][CH2:6]1)[OH:4] | 2 |
C(C1=CC=CC=C1)[C@@H]1CN(CCN1C(=O)C1=C(N(C(=C1)C)C1=CC=CC=C1)C1=CC(=CC=C1)OCC1=CC=CC=C1)C(=O)OC(C)(C)C>ClCCl.CCN(CC)CC>Cl.C(C1=CC=CC=C1)[C@H]1N(CCNC1)C(=O)C1=C(N(C(=C1)C)C1=CC=CC=C1)C1=CC(=CC=C1)OCC1=CC=CC=C1 | 3 |
FC(F)(F)C(O)=O.C([NH:12][S:13]([CH2:16][CH:17]([O:21][C:22](=[O:29])[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[CH2:18][CH2:19][CH3:20])(=[O:15])=[O:14])(C)(C)C.C(=O)([O-])O.[Na+]>C(OCC)(=O)C>[C:22]([O:21][CH:17]([CH2:18][CH2:19][CH3:20])[CH2:16][S:13]([NH2:12])(=[O:15])=[O:14])(=[O:29])[C:23]1[CH:28]=[CH:27][CH:26... | 1 |
[NH2:1][CH2:2][CH2:3][CH2:4][N:5]1[CH2:10][CH2:9][CH:8]([C:11]2[CH:12]=[C:13]([NH:17][C:18](=[O:20])[CH3:19])[CH:14]=[CH:15][CH:16]=2)[CH2:7][CH2:6]1.Cl[C:22]1[N:26]([CH2:27][C:28]2[CH:33]=[CH:32][C:31]([C:34]([CH3:37])([CH3:36])[CH3:35])=[CH:30][CH:29]=2)[C:25]2[CH:38]=[CH:39][CH:40]=[CH:41][C:24]=2[N:23]=1>>[C:34]([C... | 2 |
[NH2:1][C:2]([NH:4][C:5]1[C:6]([C:18]([NH2:20])=[O:19])=[N:7][N:8]([C:10]2[CH:15]=[CH:14][C:13](I)=[C:12]([CH3:17])[CH:11]=2)[CH:9]=1)=[O:3].N#N.C(N(C(C)C)CC)(C)C.C(O)CO.[F:36][C:37]1[CH:42]=[CH:41][C:40]([SH:43])=[CH:39][CH:38]=1>CN(C=O)C.[Cu]I>[F:36][C:37]1[CH:42]=[CH:41][C:40]([S:43][C:13]2[CH:14]=[CH:15][C:10]([N:8... | 2 |
CC1(COC1)C(=O)O.CC1=CC(=NC=C1)NC(C1=CC=C(C=C1)OC1=C2C(=NC=C1)NN=C2N[C@H]2CNCCC2)=O>>CC1(COC1)C(=O)N1C[C@@H](CCC1)NC1=NNC2=NC=CC(=C21)OC2=CC=C(C(=O)NC1=NC=CC(=C1)C)C=C2 | 5 |
N1C=C[CH:3]=N1.[N:6]1([CH:11](C)[CH2:12][NH:13][C:14]([C:16]2[C:20]([Br:21])=[C:19]([NH:22][C:23](=[O:31])[C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=3[Cl:30])[NH:18][N:17]=2)=[O:15])[CH2:10]CC[CH2:7]1>>[CH3:10][N:6]([CH3:7])[CH2:11][C@@H:12]([NH:13][C:14]([C:16]1[C:20]([Br:21])=[C:19]([NH:22][C:23](=[O:31])[C:24]2[CH:... | 1 |
[OH:1][C:2]1[CH:7]=[C:6]([O:8][CH2:9][CH2:10][OH:11])[CH:5]=[CH:4][C:3]=1[C:12]1[N:17]=[C:16]([C:18]2[CH:23]=[CH:22][C:21]([CH3:24])=[CH:20][C:19]=2[CH3:25])[N:15]=[C:14]([C:26]2[CH:31]=[CH:30][C:29]([CH3:32])=[CH:28][C:27]=2[CH3:33])[N:13]=1.[C:34](Cl)(=[O:37])[CH:35]=[CH2:36]>O1CCCC1>[OH:1][C:2]1[CH:7]=[C:6]([O:8][CH... | 1 |
Cl[C:2]1[CH:7]=[C:6]([O:8][CH2:9][C:10]#[C:11][CH3:12])[N:5]=[CH:4][N:3]=1.C(=O)([O-])[O-].[K+].[K+].[F:19][C:20]1[C:25]([F:26])=[CH:24][CH:23]=[C:22]([F:27])[C:21]=1[OH:28].[Cl-].[NH4+]>CN(C)C=O>[CH2:9]([O:8][C:6]1[CH:7]=[C:2]([O:28][C:21]2[C:22]([F:27])=[CH:23][CH:24]=[C:25]([F:26])[C:20]=2[F:19])[N:3]=[CH:4][N:5]=1)... | 1 |
BrCC1=CC=CC(=N1)N1C(C=2C(C1=O)=CC=CC2)=O.ON=C(C=1SC=CC1)C1=CN=CN1C>>CN1C=NC=C1C(C=1SC=CC1)=NOCC1=CC=CC(=N1)N1C(C2=CC=CC=C2C1=O)=O | 5 |
COC=1C=C2C(C=C(OC2=CC1)C1=CC=C(C=C1)N(C)C)=O>>OC=1C=C2C(C=C(OC2=CC1)C1=CC=C(C=C1)N(C)C)=O | 5 |
S(=O)(=O)(OC)OC.FC(C=1C=C(CN(CC=2N=NNN2)CC=2C(=NC3=CC=CC=C3C2)N(CC)CC2CCCC2)C=C(C1)C(F)(F)F)(F)F>>FC(C=1C=C(CN(CC=2N=NN(N2)C)CC=2C(=NC3=CC=CC=C3C2)N(CC)CC2CCCC2)C=C(C1)C(F)(F)F)(F)F | 5 |
[CH:1]1([S:4]([NH:7][C:8]([C:10]2([NH:15][C:16]([CH:18]3[CH2:22][CH:21]([O:23][C:24]4[CH:29]=[CH:28][N:27]=[C:26](Cl)[N:25]=4)[CH2:20][CH:19]3[C:31]([N:33]([CH2:35][CH2:36][CH2:37][CH2:38][CH:39]=C)[CH3:34])=[O:32])=[O:17])[CH2:12][CH:11]2[CH:13]=C)=[O:9])(=[O:6])=[O:5])[CH2:3][CH2:2]1.[CH:41]([NH2:44])([CH3:43])[CH3:4... | 1 |
[CH3:1][N:2]1[CH2:7][CH2:6][NH:5][CH2:4][CH2:3]1.[Cl:8][C:9]1[CH:36]=[CH:35][C:34]([N:37]2[CH:41]=[CH:40][CH:39]=[CH:38]2)=[CH:33][C:10]=1[C:11]([NH:13][C:14](=[O:32])[NH:15][C:16]1[S:17][C:18]2[CH:24]=[C:23]([S:25]([CH2:28][CH2:29][CH2:30]I)(=[O:27])=[O:26])[CH:22]=[CH:21][C:19]=2[N:20]=1)=[O:12]>C1COCC1.CCOC(C)=O>[Cl... | 2 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.BrC1=CC=C(C=C1)C=1N=C(SC1)NC(CO)C(F)(F)F>ClCCl.CCN(CC)CC>BrC1=CC=C(C=C1)C=1N=C(SC1)N1C(OCC1C(F)(F)F)=O | 3 |
COCCBr.NC1=C(C=CC=C1[N+](=O)[O-])O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COCCOC1=C(C(=CC=C1)[N+](=O)[O-])N | 3 |
C(C1=CC=CC=C1)OC(CBr)=O.C(C)(C)(C)OC(=O)N1[C@@H](CN[C@H](C1)CN1C(CCC1)=O)C>CC#N.C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)OC(=O)N1[C@@H](CN([C@H](C1)CN1C(CCC1)=O)CC(=O)OCC1=CC=CC=C1)C | 3 |
[CH3:1][O:2][C:3]([C:5]1[N:6]=[C:7]2[C:12]([C:13]([F:16])([F:15])[F:14])=[CH:11][C:10]([N+:17]([O-])=O)=[CH:9][N:8]2[C:20]=1[Cl:21])=[O:4].CO>C(O)(=O)C.[Ni]>[CH3:1][O:2][C:3]([C:5]1[N:6]=[C:7]2[C:12]([C:13]([F:15])([F:14])[F:16])=[CH:11][C:10]([NH2:17])=[CH:9][N:8]2[C:20]=1[Cl:21])=[O:4] | 2 |
C(C1=CC=CC=C1)OC=1C=CC(=NC1)C1=CC(=NN1C=1C=NC(=CC1)C)C(=O)OCC>CCO[H].[HH].C(C)(=O)OCC.[Pd]>OC=1C=CC(=NC1)C1=CC(=NN1C=1C=NC(=CC1)C)C(=O)OCC | 3 |
[C:1]([NH:4][C:5]1[CH:10]=[CH:9][C:8]([F:11])=[CH:7][C:6]=1[C:12]([F:15])([F:14])[F:13])(=[O:3])[CH3:2].[N+:16]([O-])([OH:18])=[O:17]>OS(O)(=O)=O>[C:1]([NH:4][C:5]1[C:10]([N+:16]([O-:18])=[O:17])=[CH:9][C:8]([F:11])=[CH:7][C:6]=1[C:12]([F:15])([F:13])[F:14])(=[O:3])[CH3:2] | 1 |
C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.OC(CC(=O)OCC1=CC=CC=C1)CCCCCCCCCCCC(C)C>C1(=CC=NC=C1)N(C)C.ClCCl.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC(CC(=O)OCC1=CC=CC=C1)CCCCCCCCCCCC(C)C | 3 |
C1C(CC12CCCC2)=O>C1CCCO1.[Na+].[BH4-].[Cl-].[NH4+]>C1C(CC12CCCC2)O | 3 |
C(C)(C)(C)OC(=O)N(C1=CC(=NN1CC1=C(C=CC=C1)F)C(=O)OCC)C>C1(=CC=CC=C1)C.CO[H].[Cl-].[NH4+].C[Al](C)C.CCCCC.C(C)CCCC.CC(C)CC>FC1=C(CN2N=C(C=C2NC)C(N)=N)C=CC=C1 | 3 |
[OH-].[Na+].O.[CH3:4][CH:5]1[O:9][C:8](=[O:10])[N:7]([CH2:11][CH:12]([OH:14])[CH3:13])[CH2:6]1>>[CH3:4][CH:5]1[O:9][C:8](=[O:10])[N:7]([CH2:11][CH:12]([OH:14])[CH3:13])[CH2:6]1.[CH3:4][CH:5]([OH:9])[CH2:6][NH:7][CH2:11][CH:12]([OH:14])[CH3:13] | 1 |
FC(C=1C=C(C=C(C1)C(F)(F)F)B(O)O)(F)F.BrC=1C=C(OC1)C=O>>FC(C=1C=C(C=C(C1)C(F)(F)F)C=1C=C(OC1)C=O)(F)F | 5 |
C(CCCCl)(Cl)=O.CN(C)CCN1C(=O)C=2C=CC=C3C2C(=CC(=C3)N)C1=O>>ClCCCC(=O)NC=1C=C2C3=C(C(N(C(C3=CC=C2)=O)CCN(C)C)=O)C1 | 5 |
FC=1C=C(CNC(C2=CN=C(C=C2)N2CCNCC2)=O)C=CC1C1=CC(=NC=C1)C>>C(C)(=O)N1CCN(CC1)C1=NC=C(C(=O)NCC2=CC(=C(C=C2)C2=CC(=NC=C2)C)F)C=C1 | 5 |
C(C)(C)(C)OC(=O)N[C@@H]1CC[C@H](CC1)N.OC1=NC(=C(C#N)C=C1)OC>ClCCl.CCN(CC)CC.C(C)(C)N(C(C)C)CC.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F.CN1C(N(CC1)C)=O>C(#N)C=1C=CC(=NC1OC)N[C@@H]1CC[C@H](CC1)NC(OC(C)(C)C)=O | 3 |
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