smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrC=1C(=C(C=CC1)C1=NOC(=N1)C1=CC(=C(C=C1)OC(C)C)Cl)C>C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C=1C(=C(C=CC1)CCCC(=O)OCC)C | 3 |
F[B-](F)(F)F.ClC1=CC=C(C=C1)[I+]C1=C(C=C(C=C1C)C)C.C1(=CC(=CC=C1)C1=CC=C(C=N1)NC(C)=O)C>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(C)(=O)O>ClC1=CC=C(C=C1)C1=C(C=C(C=C1)C)C1=CC=C(C=N1)N | 3 |
[CH3:1][O:2][C:3]1[N:8]=[C:7]2[N:9]=[C:10]([S:12][CH2:13][C:14]3[C:19]([CH3:20])=[C:18]([O:21][CH3:22])[C:17]([CH3:23])=[CH:16][N:15]=3)[NH:11][C:6]2=[CH:5][CH:4]=1.N[C@@H]1C2C(=CC=CC=2)C[C@@H]1[OH:34].[O-]O.C1(C(C)C)C=CC=CC=1>N1C=CC=CC=1>[CH3:23][C:17]1[C:18]([O:21][CH3:22])=[C:19]([CH3:20])[C:14]([CH2:13][S@@:12]([C:... | 2 |
C(C1=CC=C(C=C1)OC)(=O)Cl.O1C(CCCC1)N1N=C(C2=CC(=CC=C12)C1=NN(C=N1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C=1C=C(C=CC1)N>>N1N=C(N=C1)C=1C=C2C(=NNC2=CC1)C=1C=C(C=CC1)NC(=O)C1=CC=C(C=C1)OC | 5 |
FC1=C(C=CC=C1OC)B(O)O.BrC=1C=C(C=NC1)NCC=1C=C(C=CC1)O>N(C)(C)C=O.O.c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(O)([O-])=O.[Na+]>FC1=C(C=CC=C1OC)C=1C=C(C=NC1)NCC=1C=C(C=CC1)O | 3 |
[NH2:1][C:2]1[S:3][CH:4]=[C:5]([CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9])[N:6]=1.[CH3:13][O:14][C:15]1[CH:20]=[C:19]([CH3:21])[CH:18]=[CH:17][C:16]=1[S:22](Cl)(=[O:24])=[O:23]>>[CH3:13][O:14][C:15]1[CH:20]=[C:19]([CH3:21])[CH:18]=[CH:17][C:16]=1[S:22]([NH:1][C:2]1[S:3][CH:4]=[C:5]([CH2:7][C:8]([O:10][CH2:11][CH3:12])=... | 1 |
[F:1][C:2]1[CH:24]=[CH:23][C:5]([C:6]([CH:8]([C:14](=O)[CH2:15][C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)[C:9]([O:11][CH2:12][CH3:13])=[O:10])=O)=[CH:4][CH:3]=1.[N:25]1([NH2:30])[CH:29]=[CH:28][CH:27]=[CH:26]1.C(OCC)(=O)C.O>C(O)C.O.C1(C)C=CC(S(O)(=O)=O)=CC=1>[CH2:15]([C:14]1[C:8]([C:9]([O:11][CH2:12][CH3:13])=[O:1... | 1 |
[NH:1]([C:3](=[S:5])[NH2:4])[NH2:2].[Br:6][C:7]1[CH:15]=[CH:14][C:10]([C:11](Cl)=[O:12])=[C:9]([F:16])[CH:8]=1>C1COCC1>[Br:6][C:7]1[CH:15]=[CH:14][C:10]([C:11]([NH:2][NH:1][C:3](=[S:5])[NH2:4])=[O:12])=[C:9]([F:16])[CH:8]=1 | 1 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.FC(C(C(F)(F)F)O)(F)F>>N1(CCN(CC1)C(=O)OC(C(F)(F)F)C(F)(F)F)C(=O)OC(C)(C)C | 5 |
Cl.ClCCN1CCCCC1.COC=1C=C(C=CC1)C1=C(C2=CC=C(C=C2CC1)OC)C(=O)C1=CC=C(C=C1)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC=1C=C(C=CC1)C1=C(C2=CC=C(C=C2CC1)OC)C(=O)C1=CC=C(C=C1)OCCN1CCCCC1 | 3 |
FC=1C=CC(=C(NC)C1)[N+](=O)[O-]>>FC=1C=C(C(=CC1)N)NC | 5 |
[CH2:1]([C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[C:8]([O:15][CH3:16])=[CH:7][C:6]=1[CH:17]=O)[CH2:2][CH2:3][CH3:4].[C:19]([CH:23]=P(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)([O:21][CH3:22])=[O:20]>ClCCl>[CH3:22][O:21][C:19](=[O:20])/[CH:23]=[CH:17]/[C:6]1[CH:7]=[C:8]([O:15][CH3:16])[C:9]2[C:14](=[CH:13][CH:12]=... | 1 |
C[O:2][C:3](=[O:41])[CH2:4][CH2:5][CH2:6][CH2:7][C:8]#[C:9][C:10]1[CH:15]=[CH:14][C:13]([C:16]([CH2:38][CH3:39])([C:19]2[CH:24]=[CH:23][C:22](/[CH:25]=[CH:26]/[C:27]([OH:36])([C:32]([F:35])([F:34])[F:33])[C:28]([F:31])([F:30])[F:29])=[C:21]([CH3:37])[CH:20]=2)[CH2:17][CH3:18])=[CH:12][C:11]=1[CH3:40].[OH-].[Na+].C(OCC)... | 2 |
Cl.C12(CC3CC(CC(C1)C3)C2)CCN.C(C=C)(=O)OC(C)(C)C>CCN(CC)CC.CCO[H]>Cl.C12(CC3CC(CC(C1)C3)C2)CCNCCC(=O)OC(C)(C)C | 3 |
CS(=O)(=O)OCC1(CN2C(O1)=NC(=C2)[N+](=O)[O-])C.BrC1=CC=C(C=C1)C1=NNC(O1)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[I-].[Na+]>BrC1=CC=C(C=C1)C1=NN(C(O1)=O)CC1(CN2C(O1)=NC(=C2)[N+](=O)[O-])C | 3 |
COC=1C(=CN2C1C(N(CC2)C)=O)C(=O)OCC>>COC=1C(=CN2C1C(N(CC2)C)=O)C(=O)O | 5 |
FC(C1=C2C=CNC2=CC=C1C#N)(F)F>>ClC1=CNC2=CC=C(C(=C12)C(F)(F)F)C#N | 5 |
[Cu][C:2]#[N:3].Br[C:5]1[N:6]2[CH:12]=[N:11][C:10]([NH:13][C:14](=[O:26])[CH2:15][C:16]3[CH:25]=[CH:24][C:23]4[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=4)[CH:17]=3)=[C:7]2[S:8][CH:9]=1.CN1CCCC1=O>C(OCC)(=O)C.C(=O)(O)[O-].[Na+]>[C:2]([C:5]1[N:6]2[CH:12]=[N:11][C:10]([NH:13][C:14](=[O:26])[CH2:15][C:16]3[CH:25]=[CH:24][C:23]... | 2 |
C(C1=CC=CC=C1)O[C@@H]1[C@H](O[C@@]([C@@H]([C@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)(OC)C1=CC(=C(C=C1)Cl)CC1=CC(=C(C=C1)OCC)F)CO[Si](C)(C)C(C)(C)C>CO[H].C(C)(=O)Cl>C(C1=CC=CC=C1)O[C@@H]1[C@H](O[C@@]([C@@H]([C@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)(OC)C1=CC(=C(C=C1)Cl)CC1=CC(=C(C=C1)OCC)F)CO | 3 |
C1(=CC=CC=C1)[Mg]Br.BrC1=CC=C(C(C=O)=C1)O>C1CCCO1.[Cl-].[NH4+]>BrC1=CC(=C(C=C1)O)C(C1=CC=CC=C1)O | 3 |
C(C)(C)(C)OC(N(C)C)N(C)C.N1=C(NC2=C1C=CC=C2)CC#N>>N1C(=NC2=C1C=CC=C2)C(C#N)=CN(C)C | 5 |
BrC1=C(C(=O)OC)C=CN=C1.C(=C)C=1C=C2CCNC(C2=CC1)=O>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.C(C)(C)N(C(C)C)CC.CC1=C(C=CC=C1)P(C1=C(C=CC=C1)C)C1=C(C=CC=C1)C>O=C1NCCC2=CC(=CC=C12)/C=C/C1=C(C(=O)OC)C=CN=C1 | 3 |
[C:1]1([Si:7]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH2:8][CH2:9][O:10]C(=O)C)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C([O-])([O-])=O.[K+].[K+]>CO>[C:14]1([Si:7]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)([C:1]2[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=2)[CH2:8][CH2:9][O... | 1 |
CNCCN1CCOCC1.ClC1=NN=C2N1C=C(C=C2)F>CO[H].ClCCl.N.CN1C(CCC1)=O>FC=1C=CC=2N(C1)C(=NN2)N(CCN2CCOCC2)C | 3 |
ClC1=C(C=C2C(=CNC2=C1)C=O)C1=CC=C(C=C1)CO>>ClC1=C(C=C2C(=CNC2=C1)C(=O)O)C1=CC=C(C=C1)CO | 5 |
[Si](C)(C)(C(C)(C)C)OCCN(C)CC1CN(C1)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>N1CC(C1)CN(CCO)C | 3 |
S1C(=NC2=C1C=CC=C2)CC(=O)OCC.C(=O)C1=C(C=C(C=C1)N1CCN(CC1)C(=O)OC(C)(C)C)O>CCO[H].C(C)(=O)O.N1CCCCC1>S1C(=NC2=C1C=CC=C2)C=2C(OC1=CC(=CC=C1C2)N2CCN(CC2)C(=O)OC(C)(C)C)=O | 3 |
Br[C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH:21]=1)[C:7]([NH:9][C:10]1[CH:15]=[CH:14][C:13]([O:16][C:17]([F:20])([F:19])[F:18])=[CH:12][CH:11]=1)=[O:8].[N:22]1[CH:27]=[CH:26][CH:25]=[C:24](B(O)O)[CH:23]=1.[O-]P([O-])([O-])=O.[K+].[K+].[K+].CCO>C1COCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=C... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([O:10][CH2:11][O:12][CH3:13])=[C:7]([CH:9]=1)[NH2:8].C([O:16][CH:17]=[C:18]([C:24](OCC)=O)[C:19]([O:21][CH2:22][CH3:23])=[O:20])C>C1(OC2C=CC=CC=2)C=CC=CC=1>[CH2:22]([O:21][C:19]([C:18]1[C:17](=[O:16])[C:9]2[C:7](=[C:6]([O:10][CH2:11][O:12][CH3:13])[CH:5]=[CH:4][C:3]=2[O:2][CH3:1])[N... | 1 |
[C]=O.NC1=CC=CC=C1.[OH-].[Rb+].C(I)(I)(I)I>CCO[H].Cl[Pd]Cl.[N+](=O)([O-])C1=CC=CC=C1>C1(=CC=CC=C1)NC(=O)OCC | 3 |
C(OC)(OC)OC.Cl.NCC(=O)C1=CC=C(OCC(=O)OC)C=C1>>C(=O)NCC(=O)C1=CC=C(OCC(=O)OC)C=C1 | 3 |
C1(CCCCC1)C(CC(=CN1C=NC=C1)C1=C(C=CC=C1)I)O>c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.Cl.C([O-])([O-])=O.[K+].[K+].CS(=O)C>C1(CCCCC1)C(CC1=CN2C(C3=CC=CC=C13)=CN=C2)O | 3 |
Cl[C:2]1(OC)[CH:10]=[CH:9][C:8]2[N:7]([C:11](=O)[C:12]([CH3:14])=C)C(C(O)=O)C[C:4]=2[CH2:3]1.[C:21](SCC(C)C(N1C2C(=CC(Cl)=CC=2)CC1C(O)=O)=O)(=O)[C:22]1C=CC=C[CH:23]=1>>[CH:11]1([NH:7][CH:8]2[CH2:4][CH2:3][CH2:2][CH2:10][CH2:9]2)[CH2:12][CH2:14][CH2:23][CH2:22][CH2:21]1 | 1 |
C1(CC1)N.ClC(=O)OC1=CC=CC=C1.NC1=C(C=C(OC2=CC=NC3=CC(=C(C=C23)C#N)OCC2CN(CCC2)C)C=C1)Cl>>ClC1=C(C=CC(=C1)OC1=CC=NC2=CC(=C(C=C12)C#N)OCC1CN(CCC1)C)NC(=O)NC1CC1 | 5 |
C(C)(C)(C)OC(=O)N(C(OC(C)(C)C)=O)C1=NC=C(C(=C1Cl)OCC)NC(C1=NC(=CC=C1)C(F)F)=O>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.NC1=C(C(=C(C=N1)NC(=O)C1=NC(=CC=C1)C(F)F)OCC)Cl | 3 |
C1COCCN1.ClC1=C2C(=C(N=N1)Cl)C=NC(=C2OC)C>>CC1=C(C=2C(=C(N=NC2N2CCOCC2)N2CCOCC2)C=N1)OC | 3 |
[Cl-].O[NH3+:3].[C:4](=[O:7])([O-])[OH:5].[Na+].CS(C)=O.[OH:13][C:14]([CH3:53])([CH3:52])[CH:15]([CH3:51])[O:16][C@H:17]1[CH2:22][CH2:21][C@H:20]([N:23]2[C:28](=[O:29])[C:27]([CH2:30][C:31]3[CH:36]=[CH:35][C:34]([C:37]4[C:38]([C:43]#[N:44])=[CH:39][CH:40]=[CH:41][CH:42]=4)=[CH:33][CH:32]=3)=[C:26]([CH2:45][CH2:46][CH3:... | 1 |
C(C1=CC=CC=C1)OC1=CC=C2C(=C(C=NC2=C1)[N+](=O)[O-])NCC(C)(C)NC(OC(C)(C)C)=O>CC#N.[HH].[Pt]>NC=1C=NC2=CC(=CC=C2C1NCC(C)(C)NC(OC(C)(C)C)=O)OCC1=CC=CC=C1 | 3 |
[C:1]1([CH2:7][CH2:8][CH2:9][N:10]=[C:11]=[S:12])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH2:13][C:14]1[S:15][CH:16]=[CH:17][N:18]=1.C(OCC)(=O)C>CN(C)C=O>[C:1]1([CH2:7][CH2:8][CH2:9][NH:10][C:11]([NH:13][C:14]2[S:15][CH:16]=[CH:17][N:18]=2)=[S:12])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
[F:1][C:2]([F:20])([F:19])[C:3]1[CH:4]=[C:5]([CH:16]=[CH:17][CH:18]=1)[S:6][CH2:7][C:8]1[O:12][N:11]=[C:10]([C:13]([OH:15])=O)[CH:9]=1.C(N(CC)CC)C.Cl.C(N=C=NCCCN(C)C)C.ON1C2C=CC=CC=2N=N1.[O:50]1[CH2:55][CH2:54][CH:53]([CH2:56][NH2:57])[CH2:52][CH2:51]1>O.C(Cl)(Cl)Cl>[O:50]1[CH2:55][CH2:54][CH:53]([CH2:56][NH:57][C:13](... | 2 |
[C@H]1(CCC2=CC=CC=C12)N(C(OC(C)(C)C)=O)C>CC#N.Cl>CN[C@@H]1CCC2=CC=CC=C12 | 3 |
ClC1=CC=C(N=N1)C(C(=O)OC(C)(C)C)(C(=O)OCC)F>>ClC1=CC=C(N=N1)C(C(=O)OCC)F | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]([F:11])([F:10])[F:9])[C:3]=1[C:12]([N:14]1[C:22]2[C:17](=[C:18]([F:23])[CH:19]=[CH:20][CH:21]=2)[C:16](I)=[N:15]1)=[O:13].CC1(C)C(C)(C)OB([C:33]2[CH2:38][CH2:37][CH:36]([C:39]([O:41][CH2:42][CH3:43])=[O:40])[CH2:35][CH:34]=2)O1.C([O-])([O-])=O.[Na+].[Na+]>C1COCC1.O.C1C=CC(P(C... | 2 |
FC=1C(=C(C(=O)NOCCO)C=C(C1F)/C=N/OCCSC)NC1=C(C=C(C=C1)I)F>ClCCl.ClC(C(=O)O)Cl>FC=1C(=C(C(=O)NOCCO)C=C(C1F)CNOCCSC)NC1=C(C=C(C=C1)I)F | 3 |
C(C)(C)(C)OC(=O)N1CC(OCC1)C1=CC=C(C=C1)NCC1=CC=C(C=C1)Cl>C1CCCO1.Cl.O1CCOCC1>ClC1=CC=C(CNC2=CC=C(C=C2)C2CNCCO2)C=C1 | 3 |
NCCN1C=C2N(C(N(C(C2=C1C1=CC=CC=C1)=O)C)=O)C.NC[C@@H](C(=O)OC)NC(=O)OCC1=CC=CC=C1>CO[H].CCN(CC)CC>C(C1=CC=CC=C1)OC(=O)NC(C(=O)OC)CN1C=C2N(C(N(C(C2=C1C1=CC=CC=C1)=O)C)=O)C | 3 |
[O:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]2[CH2:12][C:13]3[CH:14]=[C:15]([NH2:19])[CH:16]=[CH:17][C:18]=3[C:4]=2[NH:3]1.[Cl:20][CH2:21][C:22](Cl)=[O:23]>C([O-])(O)=O.[Na+].C(OCC)(=O)C>[O:1]=[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]2[CH2:12][C:13]3[CH:14]=[C:15]([NH:19][C:22](=[O:23])[CH2:... | 2 |
[C:1]([O:5][C:6](=[O:16])[NH:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([NH2:15])[CH:10]=1)([CH3:4])([CH3:3])[CH3:2].[Cl:17][CH2:18][C:19](Cl)=[O:20]>>[C:1]([O:5][C:6](=[O:16])[NH:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([NH:15][C:19](=[O:20])[CH2:18][Cl:17])[CH:10]=1)([CH3:4])([CH3:2])[CH3:3] | 2 |
ClC(=O)OC1=CC=CC=C1.NC1=C2C=CN=CC2=CC=C1>C1CCCO1.ClCCl.c1ccncc1>C1(=CC=CC=C1)OC(NC1=C2C=CN=CC2=CC=C1)=O | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([N+:15]([O-:17])=[O:16])[C:5]([NH:8][CH:9]2[CH2:14][CH2:13][NH:12][CH2:11][CH2:10]2)=[N:6][CH:7]=1.Cl[C:19]1[N:24]=[CH:23][C:22]([CH2:25][CH3:26])=[CH:21][N:20]=1.C([O-])([O-])=O.[K+].[K+].O>CN(C=O)C>[Br:1][C:2]1[CH:3]=[C:4]([N+:15]([O-:17])=[O:16])[C:5]([NH:8][CH:9]2[CH2:14][CH2:13][N:12]([C:1... | 2 |
Cl[C:2]1[N:3]=[C:4]([N:23]2[CH2:28][CH2:27][O:26][CH2:25][CH2:24]2)[C:5]2[CH:10]=[C:9]([CH2:11][N:12]3[CH2:17][CH2:16][N:15]([C:18]([N:20]([CH3:22])[CH3:21])=[O:19])[CH2:14][CH2:13]3)[S:8][C:6]=2[N:7]=1.[N:29]1[CH:34]=[C:33](B(O)O)[CH:32]=[N:31][CH:30]=1>>[CH3:21][N:20]([CH3:22])[C:18]([N:15]1[CH2:16][CH2:17][N:12]([CH... | 1 |
[C]=O.BrC1=C(C=C(C(=O)N2CCN(CC2)C(=O)OCC2=CC=CC=C2)C=C1)C>CO[H].CCN(CC)CC.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]>COC(=O)C1=C(C=C(C(=O)N2CCN(CC2)C(=O)OCC2=CC=CC=C2)C=C1)C | 3 |
FC(OC1=CC=C(C=C1)N1N=C(N=C1)C1=CC=C(C=C1)C=C)(F)F>>FC(OC1=CC=C(C=C1)N1N=C(N=C1)C1=CC=C(C=C1)CCO)(F)F | 5 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].[Cl:7][C:8]1[CH:9]=[C:10]([CH:13]=[C:14]([Cl:17])[C:15]=1[NH2:16])[C:11]#[N:12].O.O.O.O.O.O.O.O.O.O.S([O-])([O-])(=O)=O.[Na+].[Na+]>C1COCC1>[Cl:7][C:8]1[CH:9]=[C:10]([CH:13]=[C:14]([Cl:17])[C:15]=1[NH2:16])[CH2:11][NH2:12] | 1 |
[CH3:1]OS(OC)(=O)=O.C(=O)(O)[O-].[K+].[C:13]1([CH:19]([O:26][C:27](=[O:59])/[C:28](/[N:32]2[CH:35]([S:36][S:37]([C:40]3[CH:45]=[CH:44][C:43]([CH3:46])=[CH:42][CH:41]=3)(=[O:39])=[O:38])[CH:34]([NH:47][C:48](=[O:57])[CH2:49][O:50][C:51]3[CH:56]=[CH:55][CH:54]=[CH:53][CH:52]=3)[C:33]2=[O:58])=[C:29](\[OH:31])/[CH3:30])[C... | 1 |
CC=1C=CC=C2C=CC=C(C12)B(O)O.C(C1=CC=CC=C1)OC(=O)N1[C@H](CN(CC1)C=1C2=C(N=C(N1)OC[C@H]1N(CCC1)C)C(=C(N=C2)Cl)C)CC#N>O.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+]>C(C1=CC=CC=C1)OC(=O)N1[C@H](CN(... | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([C:8]([OH:10])=O)[C:5]([O:11][CH3:12])=[CH:4][C:3]=1[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=1[C:19]([F:22])([F:21])[F:20].S(Cl)(Cl)=O.[CH:27]1[CH:28]=[CH:29][N:30]2[CH2:36][C:35]3[CH:37]=[CH:38][CH:39]=[CH:40][C:34]=3[NH:33][CH2:32][C:31]=12.C(N(CC)CC)C>O1CCCC1.ClCCl.CN(C)C=O>[Cl:1][C:2]1[C... | 1 |
Br[C:2]1[CH:10]=[C:9]([F:11])[C:5](C(O)=O)=[C:4]([F:12])[CH:3]=1.S(Cl)(Cl)=O.C(=[NH:30])(C1C=CC=CC=1)C1C=CC=CC=1.[C:31](=[O:34])([O-])[O-].[Cs+].[Cs+].[CH3:37][OH:38]>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1(P(C2C=CC=CC=2)C2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[NH2:30][C:2]1[CH:3]=[C:4... | 2 |
C(C)(=O)OC(=C)C.C(=O)C(C)C(CC)=O>S(O)(O)(=O)=O>C(C)(=O)OC=C(C(CC)=O)C | 3 |
ClC1=C2C(NC=N1)=NC=C2.C=1(C(=CC=CC1)S(=O)(=O)Cl)C>C1CCCO1.[H-].[Na+]>ClC=1C2=C(N=CN1)N(C=C2)S(=O)(=O)C2=CC=C(C=C2)C | 3 |
CS(=O)(=O)Cl.C(C)(=O)O[C@@H](C=C)C#CC#C[C@@H](CCCCCCCCC)O>ClCCl.CCN(CC)CC>C(C)(=O)O[C@@H](C=C)C#CC#C[C@@H](CCCCCCCCC)OS(=O)(=O)C | 3 |
[CH2:1]([O:8][C:9]1[CH:18]=[CH:17][C:16]2[C:11](=[CH:12][CH:13]=[C:14](Br)[CH:15]=2)[CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH:20]#[C:21][CH2:22][CH2:23][CH3:24].C[Si](C#C)(C)C>>[CH2:1]([O:8][C:9]1[CH:18]=[CH:17][C:16]2[C:11](=[CH:12][CH:13]=[C:14]([C:20]#[C:21][CH2:22][CH2:23][CH3:24])[CH:15]=2)[CH:10]=1)[... | 1 |
ClC1=C(C=CC=C1Cl)S(=O)(=O)N(C=1N=CC(=NC1OC)SC[C@H](NC(=O)OC(C)(C)C)C(=O)OC)COCC[Si](C)(C)C>>ClC1=C(C=CC=C1Cl)S(=O)(=O)N(C=1N=CC(=NC1OC)SC[C@H](NC(=O)OC(C)(C)C)C(=O)O)COCC[Si](C)(C)C | 5 |
[C:1]1([C:15]([O:17][CH2:18][CH3:19])=[O:16])[CH:6]=[C:5]([C:7]([O-:9])=O)[CH:4]=[C:3]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[CH:2]=1.ON1C2C=CC=CC=2N=N1.Cl.[CH3:31][N:32](C)[CH2:33][CH2:34][CH2:35]N=C=NCC.CNCCC>ClCCl>[CH2:13]([O:12][C:10](=[O:11])[C:3]1[CH:4]=[C:5]([C:7](=[O:9])[N:32]([CH3:31])[CH2:33][CH2:34][CH3:35])... | 1 |
OC=1C=CC=C2C=NC(=NC12)C>O1CCOCC1.[Se](=O)=O>OC=1C=CC=C2C=NC(=NC12)C=O | 3 |
C(=O)(OC(C)(C)C)N1[C@H](C(=O)O)CCC1.NC1=NC=CC2=CC(=CC=C12)Br>>C(C)(C)(C)OC(=O)N1C(CCC1)C(NC1=NC=CC2=CC(=CC=C12)Br)=O | 5 |
[NH2:1][N:2]1[CH2:10][C:9]2[C:4](=[C:5]([N+:11]([O-:13])=[O:12])[CH:6]=[CH:7][CH:8]=2)[C:3]1=[O:14].[CH2:15]([O:22][CH2:23][C:24](Cl)=[O:25])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.C(N(C(C)C)C(C)C)C.Cl>ClCCl.C1COCC1>[CH2:15]([O:22][CH2:23][C:24]([NH:1][N:2]1[CH2:10][C:9]2[C:4](=[C:5]([N+:11]([O-:13])=[O:12])[CH:... | 1 |
[CH3:1][C:2]1([CH3:14])[CH2:11][CH2:10][CH:9]([CH3:12])[C:8]2[CH2:7]C(C)=CC[C:3]1=2.C[N+]([O-:19])(C)C.[C:20]([OH:24])([CH3:23])([CH3:22])[CH3:21]>O.CCOCC.[Os](=O)(=O)(=O)=O>[CH3:1][C:2]1([CH3:14])[CH2:11][CH2:10][CH:9]([CH3:12])[C:8]2[CH2:7][CH:22]([OH:19])[C:20]([CH3:23])([OH:24])[CH2:21][C:3]1=2 | 1 |
[OH-].[Na+].[F:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[O:11][C:12]3[CH:23]=[C:22]([N+:24]([O-:26])=[O:25])[C:21]([OH:27])=[CH:20][C:13]=3[C:14]=2[C:15]([O:17]CC)=[O:16])=[CH:6][CH:5]=1>CCO.C1COCC1>[F:3][C:4]1[CH:5]=[CH:6][C:7]([C:10]2[O:11][C:12]3[CH:23]=[C:22]([N+:24]([O-:26])=[O:25])[C:21]([OH:27])=[CH:20][C:13]=3[C:14]=2... | 1 |
C(C1C([N+]([O-])=O)=CC(C(O)=O)=CC=1OCCCC)(=O)C1C=CC=CC=1.[CH2:26]([O:33][C:34]1[CH:35]=[C:36]([CH:40]=[C:41]([N+:52]([O-])=O)[C:42]=1[C:43](=[O:51])[C:44]1[CH:49]=[CH:48][C:47]([Cl:50])=[CH:46][CH:45]=1)[C:37]([OH:39])=[O:38])[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1>>[NH2:52][C:41]1[C:42]([C:43](=[O:51])[C:44]2[C... | 1 |
C([O:8][CH2:9][C:10]1([S:13]([NH:16][C:17]2[C:25]3[O:24][CH:23]=[N:22][C:21]=3[C:20]([F:26])=[C:19]([F:27])[C:18]=2[NH:28][C:29]2[CH:34]=[CH:33][C:32]([I:35])=[CH:31][C:30]=2[F:36])(=[O:15])=[O:14])[CH2:12][CH2:11]1)C1C=CC=CC=1.B(Cl)(Cl)Cl>C(Cl)Cl>[F:26][C:20]1[C:21]2[N:22]=[CH:23][O:24][C:25]=2[C:17]([NH:16][S:13]([C:... | 1 |
[S:1](=[O:5])(=[O:4])([OH:3])[OH:2].[F:6][C:7]([F:48])([F:47])[C:8]1[CH:9]=[C:10]([C@H:18]([N:20]([CH3:46])[C:21]([N:23]2[CH2:28][CH2:27][C@@H:26]([N:29]3[CH2:34][CH2:33][N:32]([C:35](=[O:37])[CH3:36])[CH2:31][CH2:30]3)[CH2:25][C@@H:24]2[C:38]2[CH:43]=[CH:42][C:41]([F:44])=[CH:40][C:39]=2[CH3:45])=[O:22])[CH3:19])[CH:1... | 1 |
C1(CCCC1)N1C=NC2=C1C=CC(=C2)N>BrBr.N.C(C)(=O)O>C1(CCCC1)N1C=NC2=C1C=CC(=C2Br)N | 3 |
[CH:1]([C:3]1[CH:18]=[CH:17][C:6]([O:7][C:8]2[CH:16]=[CH:15][C:11]([C:12]([NH2:14])=[O:13])=[CH:10][N:9]=2)=[CH:5][CH:4]=1)=O.[CH2:19]([N:26]1[CH2:30][CH2:29][C@@H:28]([NH2:31])[CH2:27]1)[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.[BH4-].[Na+]>CO>[CH2:19]([N:26]1[CH2:30][CH2:29][C@@H:28]([NH:31][CH2:1][C:3]2[CH:18]=... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]([F:11])([F:10])[F:9])[C:3]=1[C:12]1[CH:17]=[CH:16][N:15]=[C:14]([C:18](=[N:20][OH:21])[NH2:19])[CH:13]=1.[C:22](N1C=CN=C1)(N1C=CN=C1)=[O:23].N12CCCN=C1CCCCC2.Cl>O.O1CCCC1>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]([F:9])([F:10])[F:11])[C:3]=1[C:12]1[CH:17]=[CH:16][N:15]=[C:1... | 2 |
[NH2:1][C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[CH2:4][CH2:5][N:6]([CH3:12])[CH2:7]2.[CH3:13][O:14][C:15]1[CH:23]=[CH:22][C:21]([O:24][CH3:25])=[CH:20][C:16]=1[C:17](O)=[O:18]>>[CH3:12][N:6]1[CH2:5][CH2:4][C:3]2[C:8](=[CH:9][CH:10]=[CH:11][C:2]=2[NH:1][C:17](=[O:18])[C:16]2[CH:20]=[C:21]([O:24][CH3:25])[CH:22]=[CH:23]... | 1 |
[Li+].[OH-].C[O:4][C:5](=[O:26])[C:6]1[CH:15]=[C:14]([C:16]2[CH:25]=[CH:24][C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[CH:17]=2)[CH:13]=[C:8]([C:9]([O:11]C)=[O:10])[CH:7]=1.Cl>O.CCO>[CH:17]1[C:18]2[C:23](=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH:24]=[CH:25][C:16]=1[C:14]1[CH:13]=[C:8]([C:9]([OH:11])=[O:10])[CH:7]=[C:6](... | 1 |
Cl[C:2]1[N:7]=[CH:6][N:5]=[C:4]([C:8]2[C:12]3[C:13]([NH:17][CH2:18][CH3:19])=[N:14][CH:15]=[CH:16][C:11]=3[N:10](CC3C=CC(OC)=CC=3)[N:9]=2)[CH:3]=1.C(NC1C2C([Sn](C)(C)C)=NN(CC3C=CC(OC)=CC=3)C=2C=CN=1)C.ClC1C=C(Cl)N=CN=1.[Li+].[Cl-]>[Cu]I.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=C... | 2 |
CN1CCN(CC1)C(=O)C=1NC2=C(C=CC=C2C1)[N+](=O)[O-]>>NC=1C=CC=C2C=C(NC12)C(=O)N1CCN(CC1)C | 5 |
[NH2:1][C:2]1([CH2:9][C:10]([O:12][CH2:13][CH3:14])=[O:11])[CH2:7][CH2:6][N:5]([CH3:8])[CH2:4][CH2:3]1.CCN(CC)CC.[CH2:22]([C:27]1[CH:32]=[CH:31][C:30]([S:33](Cl)(=[O:35])=[O:34])=[CH:29][CH:28]=1)[CH2:23][CH2:24][CH2:25][CH3:26]>C(Cl)Cl>[CH3:8][N:5]1[CH2:4][CH2:3][C:2]([CH2:9][C:10]([O:12][CH2:13][CH3:14])=[O:11])([NH:... | 1 |
NO.C(C)OC(CC(=O)[C@@H]1C[C@@H](N(CC1)C(=O)OC)CC1=CC=C(C=C1)C(F)(F)F)=O>>O=C1NOC(=C1)[C@@H]1C[C@@H](N(CC1)C(=O)OC)CC1=CC=C(C=C1)C(F)(F)F | 5 |
C1CC12CCNCC2.ClC1=CC(=NC=C1C(=O)NC1=NC(=NC(=C1)C)N1CCC(CC1)(F)F)Cl>O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.CN1C(CCC1)=O>ClC1=NC=C(C(=O)NC2=NC(=NC(=C2)C)N2CCC(CC2)(F)F)C(=C1)N1CCC2(CC2)CC1 | 3 |
C(Cl)Cl.[CH3:4][O:5][C:6]1[C:7]([CH2:19][C@@H:20]2[O:22][C@:21]2([CH2:24][CH2:25][CH2:26][C:27]([O:30][CH3:31])([CH3:29])[CH3:28])[CH3:23])([CH2:14][CH:15]=[C:16]([CH3:18])[CH3:17])[C:8]([O:12][CH3:13])=[CH:9][CH2:10][CH:11]=1.N1C(C)=CC=CC=1C.FC(F)(F)S(O[Si](C)(C)C)(=O)=O>CCOC(C)=O.CCCCCC>[CH3:13][O:12][C:8]1[C@@:7]2([... | 1 |
CI.O=C1COC2=C(N1)C=C(C=C2)C(=O)O>>CN1C2=C(OCC1=O)C=CC(=C2)C(=O)OC | 5 |
C([O:8][C:9]1[CH:36]=[CH:35][C:34]([C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][N:38]=2)=[CH:33][C:10]=1[C:11]([NH:13][C:14]1[CH:26]=[C:25]([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)[CH:24]=[CH:23][C:15]=1[C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])=[O:12])C1C=CC=CC=1.CO>[C].[Pd].C(O)(=O)C>[OH:8][C:9]1[CH:36]... | 1 |
C(OCC[Si](C)(C)C)Cl.OCCC=1C=C(C#N)C=CC1[N+](=O)[O-]>C1CCCO1>[N+](=O)([O-])C1=C(C=C(C#N)C=C1)CCOCOCC[Si](C)(C)C | 3 |
[CH2:1]([NH:4][C:5](=[O:11])[O:6][C:7]([CH3:10])([CH3:9])[CH3:8])[CH:2]=[CH2:3].C12BC(CCC1)CCC2.Br[C:22]1[CH:27]=[C:26]([C:28]([F:31])([F:30])[F:29])[CH:25]=[C:24]([C:32]([F:35])([F:34])[F:33])[N:23]=1.C([O-])([O-])=O.[K+].[K+]>C1COCC1.CN(C=O)C.CC([O-])=O.CC([O-])=O.[Pd+2].C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC... | 1 |
CO[C:3]1[CH2:7][N:6]([CH3:8])[C:5](=[O:9])[CH:4]=1.[NH2:10][C:11]1[C:18]([Br:19])=[CH:17][CH:16]=[CH:15][C:12]=1[C:13]#[N:14]>>[Br:19][C:18]1[C:11]([NH:10][C:3]2[CH2:7][N:6]([CH3:8])[C:5](=[O:9])[CH:4]=2)=[C:12]([CH:15]=[CH:16][CH:17]=1)[C:13]#[N:14] | 2 |
Cl.FC1CCNCC1.BrC1=NC=2N(C=C1)C1=C(N2)C=CC=C1>N(C)(C)C=O.CCN(CC)CC>FC1CCN(CC1)C1=NC=2N(C=C1)C1=C(N2)C=CC=C1 | 3 |
C(C)(=O)C=1C=C(C(NC1C)=O)C(=O)O>>C(C)(=O)C=1C=C(C(NC1C)=O)C(=O)OC | 5 |
N1(C=NC=C1)C(C=1C=C(C(=CC1)N)N)C1=CC=CC=C1>O.C(C)(=O)O.N(=O)[O-].[Na+].C(O)([O-])=O.[Na+]>N1(C=NC=C1)C(C1=CC2=C(NN=N2)C=C1)C1=CC=CC=C1 | 3 |
[F:1][C@H:2]1[C@H:8]([NH:9]C(=O)OC(C)(C)C)[CH2:7][CH2:6][C@@H:5]([C:17]2[N:21]([CH3:22])[N:20]=[CH:19][C:18]=2[N+:23]([O-])=O)[O:4][CH2:3]1.[F:26][C:27]1[CH:32]=[CH:31][CH:30]=[C:29]([F:33])[C:28]=1[C:34]1[N:39]=[C:38]([C:40](O)=[O:41])[CH:37]=[CH:36][C:35]=1[F:43]>>[NH2:9][C@H:8]1[C@H:2]([F:1])[CH2:3][O:4][C@H:5]([C:1... | 1 |
ClC=1SC2=C(N1)C=CC(=C2)Cl.C(=O)(OC(C)(C)C)N1C(NC2=C1C=CC(=C2)C(F)(F)F)=O>>ClC1=CC2=C(N=C(S2)N2C(NC3=C2C=CC(=C3)C(F)(F)F)=O)C=C1 | 5 |
C(C)(C)(C)OP(OC(C)(C)C)N(CC)CC.C(C1=CC=CC=C1)OC=1C=C(C=CC1)SC=1C=C2C=CC(=CC2=CC1)[C@@](CO)(C)NC(OC(C)(C)C)=O>O(O[H])[H].C1CCCO1.N1N=NN=C1>C(C1=CC=CC=C1)OC=1C=C(C=CC1)SC=1C=C2C=CC(=CC2=CC1)[C@@](COP(=O)(OC(C)(C)C)OC(C)(C)C)(C)NC(OC(C)(C)C)=O | 3 |
C(C)(C)(C)C1=CC(=NO1)CO>O1CCOCC1.[O-2].[O-2].[Mn+4]>C(C)(C)(C)C1=CC(=NO1)C=O | 3 |
Cl[C:2]1[C:3](Cl)=[C:4](Cl)[C:5](Cl)=[C:6]2[C:11](=[O:12])[O:10][C:8](=[O:9])[C:7]=12.[C:16]1([SH:22])[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.C(=O)([O-])[O-].[K+].[K+]>O1CCCC1>[C:16]1([S:22][C:2]2[C:3]([S:22][C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)=[C:4]([S:22][C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[C:5]... | 1 |
[Br:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([F:10])[CH:3]=1.[CH3:11][Mg]Br.CO.[BH4-].[Na+]>C1COCC1.C(OCC)C>[Br:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]([NH2:7])[CH3:11])=[C:4]([F:10])[CH:3]=1 | 1 |
[C:1]([CH2:3][C:4]1[N:8]([C@@H:9]2[O:21][C@H:20]([CH3:22])[C@@H:15]([O:16]C(=O)C)[C@H:10]2[O:11]C(=O)C)[CH:7]=[N:6][C:5]=1[C:23]([O:25]C)=O)#[N:2].[NH3:27]>>[C:1]([CH2:3][C:4]1[N:8]([C@@H:9]2[O:21][C@H:20]([CH3:22])[C@@H:15]([OH:16])[C@H:10]2[OH:11])[CH:7]=[N:6][C:5]=1[C:23]([NH2:27])=[O:25])#[N:2] | 1 |
C(C)(C)(C)OC(N[C@H](COC=1C(=CC2=C(C1)OC(C1=CN=CC=C12)C(F)(F)F)Cl)CC(C)C)=O>>ClC1=CC2=C(C=C1OC[C@H](CC(C)C)N)OC(C1=CN=CC=C12)C(F)(F)F | 5 |
C1(=CC=CC=C1)N=C=O.NC1=CC=C(C=C1)C=1N=C(C2=C(N1)N(N=N2)CC2CN(C2)C(=O)OC(C)(C)C)N2CCOCC2>>N1(CCOCC1)C=1C2=C(N=C(N1)C1=CC=C(C=C1)NC(NC1=CC=CC=C1)=O)N(N=N2)CC2CN(C2)C(=O)OC(C)(C)C | 5 |
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