smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[F:1][C:2]([F:17])([F:16])[C:3]([C:9]1[CH:15]=[CH:14][C:12]([NH2:13])=[CH:11][CH:10]=1)([OH:8])[C:4]([F:7])([F:6])[F:5].[CH2:18]([NH:20][S:21](Cl)(=[O:23])=[O:22])[CH3:19].CCN(CC)CC>C(Cl)(Cl)Cl>[F:1][C:2]([F:16])([F:17])[C:3]([C:9]1[CH:15]=[CH:14][C:12]([NH:13][S:21]([NH:20][CH2:18][CH3:19])(=[O:23])=[O:22])=[CH:11][CH... | 1 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)C1=NC=2C(=NC(=CC2)C2=CCN(CC2)C(=O)OC(C)(C)C)N1>ClCCl.C(=O)(C(F)(F)F)O>C(C1=CC=CC=C1)OC1=CC=C(C=C1)C1=NC=2C(=NC(=CC2)C=2CCNCC2)N1 | 3 |
ClC1=C(C=C(C=C1)F)C(CC)=O>C1(=CC=CC=C1)C.COC(N(C)C)OC>ClC1=C(C=C(C=C1)F)C(\C(=C\N(C)C)\C)=O | 3 |
OCC1CCOC2=C(C=CC=C12)C#N>>C(=O)C1CCOC2=C(C=CC=C12)C#N | 5 |
[C:1]([C:3]1[CH:4]=[CH:5][C:6]2[O:11][C:10]([CH3:13])([CH3:12])[CH:9]=[C:8]([C:14]3[CH:19]=[CH:18][C:17](C4C=CC(C)=CC=4)=[CH:16][N+:15]=3[O-])[C:7]=2[CH:28]=1)#[N:2].NC1C=CC(C2C3C=C(C#N)C=CC=3OC(C)(C)C=2)=NC=1.N([O-])=O.[Na+].[I-:54].[K+].[OH-].[Na+]>C(O)(=O)C.O>[I:54][C:17]1[CH:18]=[CH:19][C:14]([C:8]2[C:7]3[CH:28]=[C... | 1 |
CC=1N=CSC1NC(OC(C)(C)C)=O>ClCCl.Cl>Cl.CC=1N=CSC1N | 3 |
[Br:1][C:2]1[CH:3]=[CH:4]/[C:5](=[N:8]/[S:9]([C:12]2[CH:17]=[CH:16][C:15]([CH3:18])=[CH:14][CH:13]=2)(=[O:11])=[O:10])/[NH:6][CH:7]=1.CCN(C(C)C)C(C)C.Br[CH2:29][C:30]([NH2:32])=[O:31].O>CN(C=O)C>[Br:1][C:2]1[CH:3]=[CH:4]/[C:5](=[N:8]/[S:9]([C:12]2[CH:17]=[CH:16][C:15]([CH3:18])=[CH:14][CH:13]=2)(=[O:11])=[O:10])/[N:6](... | 1 |
[C:1]([C:5]1[CH:29]=[C:28]([OH:30])[CH:27]=[CH:26][C:6]=1[O:7][C:8]1[CH:9]=[CH:10][C:11]([N+:23]([O-])=O)=[C:12]([N:14]([CH3:22])[C:15](=[O:21])[O:16][C:17]([CH3:20])([CH3:19])[CH3:18])[CH:13]=1)([CH3:4])([CH3:3])[CH3:2]>[Pd].CO>[NH2:23][C:11]1[CH:10]=[CH:9][C:8]([O:7][C:6]2[CH:26]=[CH:27][C:28]([OH:30])=[CH:29][C:5]=2... | 1 |
[OH-].[Na+].[Cl:3][C:4]1[CH:11]=[CH:10][CH:9]=[CH:8][C:5]=1[CH:6]=O.[F:12][C:13]1[CH:18]=[CH:17][C:16]([CH2:19][CH:20]=[O:21])=[CH:15][CH:14]=1>O.CO>[F:12][C:13]1[CH:18]=[CH:17][C:16](/[C:19](=[CH:6]/[C:5]2[CH:8]=[CH:9][CH:10]=[CH:11][C:4]=2[Cl:3])/[CH:20]=[O:21])=[CH:15][CH:14]=1 | 1 |
[CH2:1]([S:3][C:4]1[CH:9]=[CH:8][C:7]([CH2:10][C:11]2[C:12]([O:17][C@@H:18]3[O:26][C@H:25]([CH2:27][OH:28])[C@@H:23]([OH:24])[C@H:21]([OH:22])[C@H:19]3[OH:20])=[N:13][NH:14][C:15]=2[CH3:16])=[CH:6][CH:5]=1)[CH3:2].Cl[C:30]([O:32][CH2:33][CH3:34])=[O:31].[C:35]([OH:47])(=[O:46])CC(CC(O)=O)(C(O)=O)O.[CH3:48][C:49]1C=C(C)... | 1 |
CC=1C=C(C(=CC1)S)C.BrC1=CC(=C(C=C1)C1=CC=C(C=C1)CCC1(COC(OC1)(C)C)NC(C)=O)F>O1CCOCC1.C(C)(C)N(C(C)C)CC.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C1=CC=C(C=C1)/C=C/C(=O)/C=C/C2=CC=CC=C2.C(Cl)(Cl)C... | 3 |
BrC=1C=C2CC(NC2=CC1)=O>ClCCl.C(C)(=O)OCC.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+]>CC1(OB(OC1(C)C)C=1C=C2CC(NC2=CC1)=O)C | 3 |
CN.BrC1=NC(=CC=C1)Br>>BrC1=CC=CC(=N1)NC | 5 |
[C:1]([C:3]1[C:4]([C:17]([F:20])([F:19])[F:18])=[C:5]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13](=[NH:16])[NH:14][OH:15])[CH:7]=[CH:6]2)#[N:2].[F:21][C:22]1[CH:30]=[CH:29][C:25]([C:26](O)=O)=[CH:24][C:23]=1[C:31]([F:34])([F:33])[F:32]>>[F:21][C:22]1[CH:30]=[CH:29][C:25]([C:26]2[O:15][N:14]=[C:13]([CH2:12][N:8]3[C:9]4... | 1 |
[NH2:1][C:2]1[CH:7]=[C:6]([Br:8])[C:5]([O:9][CH3:10])=[CH:4][C:3]=1[CH2:11]O.[C:13](C1C=CC=CC=1)(=O)[C:14]1C=CC=CC=1.CC([O-])(C)C.[K+].C(O)C>O1CCOCC1.CCOC(C)=O>[Br:8][C:6]1[CH:7]=[C:2]2[C:3]([CH:11]=[CH:13][CH:14]=[N:1]2)=[CH:4][C:5]=1[O:9][CH3:10] | 2 |
[CH3:1][S:2]([N:5]1[CH2:10][CH2:9][CH2:8][C@H:7]([NH:11][C:12]2[C:17]([C:18]3[N:19]=[C:20]4[CH:26]=[CH:25][N:24](COCC[Si](C)(C)C)[C:21]4=[N:22][CH:23]=3)=[CH:16][N:15]=[C:14](S(C)(=O)=O)[N:13]=2)[CH2:6]1)(=[O:4])=[O:3].[CH2:39]([CH2:41][NH2:42])[OH:40].CS(C)(=O)=O>O1CCOCC1>[CH3:1][S:2]([N:5]1[CH2:10][CH2:9][CH2:8][C@H:... | 1 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13]Br)=[CH:4][CH:3]=1.COC1C=CC(CCCCCCBr)=CC=1.B(Br)(Br)Br.[I-].[K+].[CH3:36][CH2:37][C:38](=[O:44])[CH2:39][C:40](=[O:43])[CH2:41][CH3:42].C(=O)([O-])[O-].[K+].[K+]>C(Cl)Cl.CC(C)=O>[OH:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][CH2:10][CH2:11][CH2... | 1 |
C([O:3][C:4]([C:6]1[CH:21]=[CH:20][C:9]([O:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[O:18][CH3:19])=[CH:8][CH:7]=1)=[O:5])C>[OH-].[Na+]>[C:4]([C:6]1[CH:7]=[CH:8][C:9]([O:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[O:18][CH3:19])=[CH:20][CH:21]=1)([OH:5])=[O:3] | 1 |
C1(CC1)C=O>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC.C[Si](C(F)(F)F)(C)C>C1(CC1)C(C(F)(F)F)O | 3 |
[N:1]1[CH:6]=[CH:5][C:4]([N:7]2[CH2:12][CH2:11][CH:10]([CH2:13][O:14][C:15]([NH:17][NH:18][C:19]3[C:20]([NH2:25])=[CH:21][CH:22]=[CH:23][CH:24]=3)=[O:16])[CH2:9][CH2:8]2)=[CH:3][CH:2]=1.[C:26]([Cl:34])(=[O:33])[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1>>[OH2:14].[ClH:34].[C:26]([NH:25][C:20]1[C:19]([NH:18][NH:17][C... | 1 |
CO[C:3]([C:5]1[C:18]2[C:9](=[N:10][C:11]3[C:16]([N:17]=2)=[C:15]2[CH:19]=[CH:20][CH:21]=[C:22]([O:23][CH3:24])[C:14]2=[CH:13][CH:12]=3)[CH:8]=[CH:7][CH:6]=1)=[O:4].[NH2:25][CH2:26][CH:27]([OH:30])[CH2:28][NH2:29]>>[NH2:25][CH2:26][CH:27]([OH:30])[CH2:28][NH:29][C:3]([C:5]1[C:18]2[C:9](=[N:10][C:11]3[C:16]([N:17]=2)=[C:... | 2 |
N1C=CC=CC=1.[F:7][C:8]1[CH:13]=[CH:12][C:11]([NH2:14])=[C:10]([O:15][CH2:16][CH2:17][O:18][CH3:19])[CH:9]=1.[N:20]1([C:26]2[N:27]=[C:28]([CH2:33][C:34]([O-])=[O:35])[NH:29][C:30](=[O:32])[CH:31]=2)[CH2:25][CH2:24][O:23][CH2:22][CH2:21]1.[Na+]>CN(C)C=O>[F:7][C:8]1[CH:13]=[CH:12][C:11]([NH:14][C:34](=[O:35])[CH2:33][C:28... | 1 |
ICC(C)C.C(C)(=O)SC[C@@H]1N(C([C@@]1(OCOC)CC1=NC=CC(=C1)O[C@H](C)CCCC)=O)COC>N(C)(C)C=O.O.CO[H].Cl.[OH-].[Na+].C([O-])([O-])=O.[K+].[K+]>Cl.Cl.N[C@H]([C@](C(=O)O)(O)CC1=NC=CC(=C1)O[C@H](C)CCCC)CSCC(C)C | 3 |
[CH2:1]([NH:9][C:10]1[C:11]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)=[N:12][C:13]2[C:18]([N:19]=1)=[CH:17][C:16]([C:20]([O:22]C)=[O:21])=[CH:15][CH:14]=2)[CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[OH-].[Na+]>CO.O>[CH2:1]([NH:9][C:10]1[C:11]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)=[N:12][C:13]2[C:18... | 1 |
[NH2:1][C@H:2]1[CH2:6][CH2:5][C@@H:4]([C:7]([OH:9])=[O:8])[CH2:3]1.F[C:11]1[CH:18]=[CH:17][C:14]([C:15]#[N:16])=[CH:13][C:12]=1[CH3:19].C(=O)([O-])[O-].[K+].[K+]>CS(C)=O.O>[C:15]([C:14]1[CH:17]=[CH:18][C:11]([NH:1][C@H:2]2[CH2:6][CH2:5][C@@H:4]([C:7]([OH:9])=[O:8])[CH2:3]2)=[C:12]([CH3:19])[CH:13]=1)#[N:16] | 2 |
CC1=C(N)C(=CC(=C1)OCCC)C>>N(=C=O)C1=C(C=C(C=C1C)OCCC)C | 5 |
Cl[CH2:2][N:3]1[CH:7]=[N:6][C:5]([C:8]([F:14])([F:13])[C:9]([F:12])([F:11])[F:10])=[N:4]1.[F:15][C:16]([F:25])([F:24])[CH2:17][CH2:18][CH:19]([C:22]#[N:23])[C:20]#[N:21].C(=O)([O-])[O-].[K+].[K+].O>CN(C)C=O>[F:13][C:8]([F:14])([C:5]1[N:6]=[CH:7][N:3]([CH2:2][C:19]([CH2:18][CH2:17][C:16]([F:15])([F:24])[F:25])([C:20]#[N... | 1 |
ClC1=C(C=C(C(=O)N)C=C1C(F)(F)F)C(F)(F)F>C1(=CC=CC=C1)C.O>ClC1=C(C=C(C(N)=S)C=C1C(F)(F)F)C(F)(F)F | 3 |
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C>CO[H].[Na+].[BH4-].c1ccncc1>CC[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C(=C)[C@@H](C3)O)O)C | 3 |
FC(C(CP(OC)(OC)=O)=O)(CCCC)F.C(C)(=O)O[C@H]1C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)C=O)OC1OCCCC1>COC(C)(C)C.[H-].[Li+]>C(C)(=O)O[C@H]1C[C@H]([C@@H]([C@H]1CCCCCCC(=O)OC)\C=C\C(C(CCCC)(F)F)=O)OC1OCCCC1 | 3 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH:13]=[CH:14][CH:15]=1)[CH2:7][O:8][CH:9]1[CH2:12][O:11][CH2:10]1)([O-])=O>CO.[Pd]>[O:11]1[CH2:12][CH:9]([O:8][CH2:7][C:6]2[CH:5]=[C:4]([CH:15]=[CH:14][CH:13]=2)[NH2:1])[CH2:10]1 | 2 |
[OH:1][C:2]1[C:11]([CH3:12])=[C:10]([CH3:13])[C:9](B2OC(C)(C)C(C)(C)O2)=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].Cl[CH2:24][C:25]1[CH:30]=[CH:29][C:28]([C:31]2[CH:35]=[CH:34][N:33]([CH3:36])[N:32]=2)=[CH:27][CH:26]=1.C(=O)([O-])[O-].[Na+].[Na+].COCCOC>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=C... | 1 |
C([O:4][C@@H:5]1[C@@:31]2([CH3:32])[C:9](=[CH:10][CH2:11][C@@H:12]3[C@@H:30]2[CH2:29][CH2:28][C@@:27]2([CH3:33])[C@H:13]3[CH2:14][CH2:15][C@@H:16]2[C@H:17]([CH3:26])[CH2:18][O:19][CH:20]2[CH2:25][CH2:24][CH2:23][CH2:22][O:21]2)[CH2:8][C@@H:7]([O:34]C(=O)C)[CH2:6]1)(=O)C.CCOCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(OCC)(=O)... | 1 |
[F:1][CH:2]([F:35])[C:3]1[CH:8]=[CH:7][N:6]=[C:5]([NH:9][C:10]2[N:15]=[C:14]([C:16]3[CH:17]=[N:18][C:19]([C@@:22]([C@H:25]4[CH2:30][CH2:29][C@H:28]([C:31]([OH:33])=[O:32])[CH2:27][CH2:26]4)([OH:24])[CH3:23])=[CH:20][CH:21]=3)[CH:13]=[C:12]([CH3:34])[CH:11]=2)[CH:4]=1.C(=O)([O-])[O-].[K+].[K+].[I-].[Na+].Cl[CH:45]([O:47... | 2 |
Cl[C:2]1[CH:27]=[CH:26][C:5]([C:6]([NH:8][C:9]2[S:10][C:11]3[C:17]([N:18]4[CH2:23][CH2:22][O:21][CH2:20][CH2:19]4)=[CH:16][CH:15]=[C:14]([O:24][CH3:25])[C:12]=3[N:13]=2)=[O:7])=[CH:4][N:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].[CH3:34][C@H:35]1[O:40][C@@H:39]([CH3:41])[CH2:38][NH:37][CH2:36]1>CN1C(=O)CCC1>[CH3:41][C@H:39]1[O:4... | 1 |
Br[CH2:2][CH2:3][CH2:4][CH2:5][N:6]1[C:15](=[O:16])[CH2:14][C:9]2([CH2:13][CH2:12][CH2:11][CH2:10]2)[CH2:8][C:7]1=[O:17].C(=O)([O-])[O-].[K+].[K+].[I-].[K+].[S:26]1[C:35]2[C:30](=[CH:31][CH:32]=[CH:33][C:34]=2[OH:36])[CH2:29][CH2:28][CH2:27]1>CN(C)C=O>[O:16]=[C:15]1[N:6]([CH2:5][CH2:4][CH2:3][CH2:2][O:36][C:34]2[CH:33]... | 1 |
OC=1C(=C2CCCC(C2=CC1)=O)CS(=O)(=O)C1=CC=CC=C1.N1(C=NC=C1)CC(CCCC)O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OCC)C(=O)OCC>N1(C=NC=C1)CC(CCCC)OC=1C(=C2CCCC(C2=CC1)=O)CS(=O)(=O)C1=CC=CC=C1 | 3 |
BrC=1C=C2C=3N(C(C(NC3C1)=O)=O)C(C2)C(=O)OC>C1CCCO1.CO[H].Cl.[OH-].[Na+]>BrC=1C=C2C=3N(C(C(NC3C1)=O)=O)C(C2)C(=O)O | 3 |
[ClH:1].[CH3:2][O:3][C:4]1[CH:5]=[C:6]([C:14]2[CH:34]=[CH:33][C:17]([C:18]([N:20]3[CH2:25][CH2:24][N:23]([CH2:26][C:27]4[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=4)[CH2:22][CH2:21]3)=[O:19])=[CH:16][CH:15]=2)[CH:7]=[C:8]([O:12][CH3:13])[C:9]=1[O:10][CH3:11]>C(O)C>[ClH:1].[ClH:1].[CH3:2][O:3][C:4]1[CH:5]=[C:6]([C:14]2[CH:34... | 2 |
OC(C#CC1=NC=C2N(C(N(C2=N1)[C@H](C)C1=CC=CC=C1)=O)COCC[Si](C)(C)C)(C)C>C1(=CC=CC=C1)C.[H-].[Na+]>C(#C)C1=NC=C2N(C(N(C2=N1)[C@H](C)C1=CC=CC=C1)=O)COCC[Si](C)(C)C | 3 |
FC1=CC=C(C(=O)OCC)C=C1.N1=C(C=CC=C1)C=1N=CC2=C(N1)CCNC2>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>N1=C(C=CC=C1)C=1N=CC2=C(N1)CCN(C2)C2=CC=C(C(=O)OCC)C=C2 | 3 |
C(C1=CC=CC=C1)OC=1C(=C2CN(CC2=CC1OC)C(=O)OC(C)(C)C)F>O.C1CCCO1.CO[H].[HH].[Pd]>FC1=C2CN(CC2=CC(=C1O)OC)C(=O)OC(C)(C)C | 3 |
N([O-])=O.[Na+].N[C:6]1[CH:7]=[C:8]([CH:13]=[CH:14][C:15]=1[Cl:16])[C:9]([O:11][CH3:12])=[O:10].[OH-].[Na+].[Cu](C#N)[C:20]#[N:21]>O.Cl>[Cl:16][C:15]1[CH:14]=[CH:13][C:8]([C:9]([O:11][CH3:12])=[O:10])=[CH:7][C:6]=1[C:20]#[N:21] | 1 |
C(OC(=O)[N:10]([C:14]1[N:43]=[C:17]2[N:18]([C:33]3[CH:38]=[CH:37][CH:36]=[C:35]([C:39]([F:42])([F:41])[F:40])[CH:34]=3)[C:19]([CH3:32])=[C:20]([C:30]#[N:31])[C@@H:21]([C:22]3[CH:27]=[CH:26][C:25]([C:28]#[N:29])=[CH:24][CH:23]=3)[N:16]2[N:15]=1)[CH2:11][C:12]#[N:13])C1C=CC=CC=1>CO.[Pd]>[C:12]([CH2:11][NH:10][C:14]1[N:43... | 1 |
FC(C=1C=C(C=C(C1)C(F)(F)F)[C@@H]1[C@@H](N(C(O1)=O)CC1=NC(=NC=C1Br)SC)C)(F)F.C(C)(C)C=1C=C(C(=NC1)OC)B(O)O>>FC(C=1C=C(C=C(C1)C(F)(F)F)[C@@H]1[C@@H](N(C(O1)=O)CC1=NC(=NC=C1C=1C(=NC=C(C1)C(C)C)OC)SC)C)(F)F | 5 |
CC1=C(C(=CC(=C1)C)C)O.COC(C1=C(N=C(C=C1)Cl)Cl)=O>>ClC1=CC=C(C(=N1)OC1=C(C=C(C=C1C)C)C)C(=O)OC | 5 |
CN1CCN=C1C1C=CC([NH:13][C:14]([C@H:16]2[CH2:25][C:24]3[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=3)[CH2:18][N:17]2[C:26]([NH:28][C:29]2[CH:34]=[CH:33][C:32]([Cl:35])=[CH:31][CH:30]=2)=[O:27])=[O:15])=CC=1.ClC1C=CC(NC(C2C3C(=CC=CC=3)CC(C(O)=O)N2)=O)=CC=1.[N:59]1([CH:66]2[CH2:71][CH2:70][NH:69][CH2:68][CH2:67]2)[CH2:64][CH2:6... | 1 |
Br[C:2]1[N:12]=[CH:11][C:5]2[O:6][CH2:7][C:8](=[O:10])[NH:9][C:4]=2[CH:3]=1.[C:13]1([CH:19]=[CH:20]B(O)O)[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.C(=O)([O-])[O-].[K+].[K+]>O1CCOCC1.O.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=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=... | 2 |
CC(C)C=1N=CC(=NC1)O>CC#N.O.C(O)([O-])=O.[Na+].P(=O)(Br)(Br)Br>BrC1=NC=C(N=C1)C(C)C | 3 |
O(C1=CC=CC=C1)C1=CC=C(N)C=C1.C(C=C)NC1=CC=C(C=C1)OCC1=CC=CC=C1>>C(C=C)N(C(=O)NC1=CC=C(C=C1)OC1=CC=CC=C1)C1=CC=C(C=C1)OCC1=CC=CC=C1 | 5 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]2[C:10]([N:16]3[CH2:22][C:21]4[CH:23]=[C:24]([C:27]5[CH:28]=[C:29]6[NH:35][C:34]([NH:36]C(=O)OC)=[N:33][C:30]6=[N:31][CH:32]=5)[CH:25]=[CH:26][C:20]=4[O:19][CH2:18][CH2:17]3)=[N:11][CH:12]=[N:13][C:14]=2[CH3:15])=[CH:4][CH:3]=1.Cl>CO.[OH-].[K+]>[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH... | 1 |
C1(CCCC1)N1C(=CC(=C1)NC(=O)C=1N(C=C(C1)[N+](=O)[O-])C)C(=O)NC1=CN(C(=C1)C(=O)NCCCN(C)C)C>CCO[H].[HH].[Pd]>C1(CCCC1)N1C(=CC(=C1)NC(=O)C=1N(C=C(C1)NC=O)C)C(=O)NC1=CN(C(=C1)C(=O)NCCCN(C)C)C | 3 |
C=O.[CH3:3][O:4][C:5]1[CH:6]=[C:7]([CH:13]=[CH:14][C:15]=1[O:16][CH2:17][CH:18]1[CH2:23][CH2:22][N:21]([C:24](OC(C)(C)C)=O)[CH2:20][CH2:19]1)[C:8]([O:10][CH2:11][CH3:12])=[O:9].Cl.C(OCC)C>O.C(O)=O>[CH3:3][O:4][C:5]1[CH:6]=[C:7]([CH:13]=[CH:14][C:15]=1[O:16][CH2:17][CH:18]1[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23... | 1 |
NC1=CC(=NC=2N1N=CC2C=2C=NC(=CC2)C2=CC=CC=C2)C2CCC(CC2)CC(=O)NN>>NC1=CC(=NC=2N1N=CC2C=2C=NC(=CC2)C2=CC=CC=C2)C2CCC(CC2)CC2=NNC(O2)=O | 5 |
C(#N)C1=CC2=C(N=C(S2)C23CC(C2)(C3)NC(OC(C)(C)C)=O)C=C1>Cl.O1CCOCC1>NC12CC(C1)(C2)C=2SC1=C(N2)C=CC(=C1)C#N | 3 |
[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:11]([N:13]3[CH2:18][CH2:17][C:16]4([C:22]5[CH:23]=[CH:24][CH:25]=[CH:26][C:21]=5[C:20](=[O:27])[O:19]4)[CH2:15][CH2:14]3)=[O:12])=[CH:7][NH:8]2)=[CH:4][CH:3]=1.[F:28][C:29]1[CH:30]=[C:31]([CH:34]=[CH:35][CH:36]=1)[CH2:32]Cl>>[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:11]([N:13]3[C... | 1 |
C(C1=CC=CC=C1)(=O)Cl.C(C)OC(C)O[C@@H]1C(N[C@@H]1C1=CC=CC=C1)=O>>C(C1=CC=CC=C1)(=O)N1C([C@H]([C@H]1C1=CC=CC=C1)OC(C)OCC)=O | 5 |
C1(=CC=CC=C1)C#C.C(C)OC(C(=C)CN=[N+]=[N-])=O>O.CC(C)(C)O.O.O.O.O.O.S(=O)(=O)([O-])[O-].[Cu+2].O=C1C(O)=C([O-])[C@H](O1)[C@@H](O)CO.[Na+]>C(C)OC(C(=C)CN1N=NC(=C1)C1=CC=CC=C1)=O | 3 |
C1(CC1)C(=O)Cl.NC1=NC=CC(=C1)[N+](=O)[O-]>c1ccncc1>[N+](=O)([O-])C1=CC(=NC=C1)NC(=O)C1CC1 | 3 |
C(=O)(OC(C)(C)C)NCCC(=O)O.NC=1N=C(N(C1)C)C(=O)OCC>N(C)(C)C=O.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>C(C)(C)(C)OC(=O)NCCC(=O)NC=1N=C(N(C1)C)C(=O)OCC | 3 |
C(N(CC)CC)C.[NH2:8][C:9]1[C:21]([C:22]([OH:24])=[O:23])=[C:12]2[N:13]=[C:14]([C:17]([F:20])([F:19])[F:18])[CH:15]=[CH:16][N:11]2[N:10]=1.CN(C(O[N:33]1[N:41]=[N:40][C:35]2[CH:36]=[CH:37][CH:38]=[CH:39][C:34]1=2)=[N+](C)C)C.[B-](F)(F)(F)F>C(Cl)(Cl)Cl>[NH2:8][C:9]1[C:21]([C:22]([O:24][N:40]2[C:35]3[CH:36]=[CH:37][CH:38]=[... | 1 |
[N+](=O)([O-])C1=CC(=NC=C1)C=C>C[N+]1(CCOCC1)[O-].[Os](=O)(=O)(=O)=O.[O-]S(=O)(=S)[O-].[Na+].[Na+]>[N+](=O)([O-])C1=CC(=NC=C1)C(CO)O | 3 |
NC1=CC=C(CP(OCC)(OCC)=O)C=C1.C1(=CC=CC=C1)C1=C(C=NO1)CC(=O)O>>C(C)OP(=O)(OCC)CC1=CC=C(C=C1)NC(CC=1C=NOC1C1=CC=CC=C1)=O | 5 |
NS(=O)(=O)C=1C=C(C(=O)OCC2=CC=3N(C=C2)N=C(C3C3=CC=NC=C3)C3=CC=C(C=C3)F)C=CC1Cl>>FC1=CC=C(C=C1)C1=NN2C(C=C(C=C2)CN)=C1C1=CC=NC=C1 | 5 |
COC=1C=C(C=C(C1)OC)Br.O[C@]1([C@@H]([C@]2(CCCC([C@@H]2CC1)(C)C)C)C=O)C>C1CCCO1.[Mg].BrCCBr>COC=1C=C(C=C(C1)OC)C([C@H]1[C@@](CC[C@H]2C(CCC[C@]12C)(C)C)(O)C)O | 3 |
[N+](=O)([O-])C=1C=C(C=CC1)C1=C(N=C(S1)NC(CC1=CC2=C(N=C(S2)NC(OC(C)(C)C)=O)C=C1)=O)C1=CC=C(C=C1)C>ClCCl.C(=O)(C(F)(F)F)O.C([O-])([O-])=O.[Na+].[Na+]>NC=1SC2=C(N1)C=CC(=C2)CC(=O)NC=2SC(=C(N2)C2=CC=C(C=C2)C)C2=CC(=CC=C2)[N+](=O)[O-] | 3 |
C1=CC(=CC=C1CCO)Br.C(C)(C)(C)OC(=O)N1C(=CC=C1)B(O)O>>OCCC1=CC=C(C=C1)C=1N(C=CC1)C(=O)OC(C)(C)C | 5 |
NC1=C(C=CC=C1)COC1=CC=C(OC2CCN(CC2)C(=O)OC(C)(C)C)C=C1.CN1C2=C(C=C1C(=O)O)SC=C2>N(C)(C)C=O.C1CCCO1.ClS(Cl)=O.c1ccncc1>CN1C2=C(C=C1C(=O)NC1=C(C=CC=C1)COC1=CC=C(OC3CCN(CC3)C(=O)OC(C)(C)C)C=C1)SC=C2 | 3 |
C[Si](C#C[Sn](CCCC)(CCCC)CCCC)(C)C.BrC1=C(C(=CC(=C1)C)C)C1=C(C(CC1=O)CCNC(=O)C1=NOC(C1)(C)C)OC>C1(=CC=CC=C1)C.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CC1=C(C(=CC(=C1)C)C#C[Si](C)(C)C)C1=C(C(CC1=O)CCNC(=O)C1=NOC(C1)(C)C)OC | 3 |
CO[C@@H]1[C@H]([C@H]([C@@H]2O[C@@H](OC[C@H]2O1)C1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1>CC#N.FC(S(=O)(=O)[O-])(F)F.[Cu+2].FC(S(=O)(=O)[O-])(F)F.C[SiH](CC)C>CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)COCC1=CC=CC=C1)O)OCC1=CC=CC=C1)OCC1=CC=CC=C1 | 3 |
C(C)(C)I.NC1=C(C(=NN1C1=C(C=C(C=C1Cl)C(F)(F)F)Cl)C=NO)S(=O)C>CCO[H].CC[O-].[Na+]>C(C)(C)ON=CC1=NN(C(=C1S(=O)C)N)C1=C(C=C(C=C1Cl)C(F)(F)F)Cl | 3 |
C(C1=CC=CC=C1)N1N=C(N=C1)C(=O)O.NC1C(N(C=2N(CC1)N=C(C2)Br)C)=O>N(C)(C)C=O.O.n1nn(O)c2ccccc12.Cl.CN(CCCN=C=NCC)C>C(C1=CC=CC=C1)N1N=C(N=C1)C(=O)NC1C(N(C=2N(CC1)N=C(C2)Br)C)=O | 3 |
[OH:1][C@@H:2]([CH2:28][C@@H:29]([NH:37][C:38](=[O:49])[C@@H:39]([NH:44][C:45]([O:47][CH3:48])=[O:46])[C:40]([CH3:43])([CH3:42])[CH3:41])[CH2:30][C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)[C@@H:3]([NH:17]C(=O)OCC1C=CC=CC=1)[CH2:4][C:5]1[CH:10]=[CH:9][C:8]([C:11]2[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=2)=[CH:7][CH:6]=... | 1 |
C(C(C)C)(=O)C1=CC=CC=C1>CCO[H].[Pd]>CC(C(O)C1=CC=CC=C1)C | 3 |
OC(CC)C1C(CCC12CCN(CC2)C(=O)OC(C)(C)C)O>CC(=O)C.CC(=O)C.OS(=O)(=O)O.O=[Cr](=O)=O>O=C(CC)C1C(CCC12CCN(CC2)C(=O)OC(C)(C)C)=O | 3 |
FC1=C(CBr)C=C(C=C1)F.C(CCC)C=1N=C(NC(C1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(CCC)C=1N=C(N(C(C1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)CC1=C(C=CC(=C1)F)F)C | 3 |
ClC=1C=CC=2N=CNC(C2N1)=O>N(C)(C)C=O.C(Cl)(Cl)(Cl)[H].C(C(=O)Cl)(=O)Cl>ClC=1C2=C(N=CN1)C=CC(=N2)Cl | 3 |
[CH3:1][C:2]1[N:7]=[C:6]([C:8]([OH:10])=O)[C:5]([C:11]2[N:16]=[CH:15][CH:14]=[CH:13][N:12]=2)=[CH:4][CH:3]=1.CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.[C@H:48]12[CH2:54][C@H:53]1[CH2:52][C@@H:51]([CH2:55][NH:56][C:57]1[CH:62]=[N:61][C:60]([C:63]([F:66])([F:65])[F:64])=[CH:59][N:58]=1)[NH:50][CH... | 1 |
[NH:1]1[CH:5]=[CH:4][C:3]([C:6]([O:8][CH3:9])=[O:7])=[CH:2]1.[Cl:10][C:11]1[CH:16]=[CH:15][C:14]([Cl:17])=[CH:13][C:12]=1[S:18]Cl>C(Cl)Cl>[Cl:10][C:11]1[CH:16]=[CH:15][C:14]([Cl:17])=[CH:13][C:12]=1[S:18][C:5]1[NH:1][CH:2]=[C:3]([C:6]([O:8][CH3:9])=[O:7])[CH:4]=1 | 1 |
C(=O)C=1C=C(C(=O)OC)C=CC1.C(C)OP(OCC)(=O)CC1=CC2=CC(=C(C=C2C=C1)Br)C(F)(F)P(=O)(OCC)OCC>CC(C)(C)[O-].[K+].C1CCCO1>BrC=1C=C2C=CC(=CC2=CC1C(F)(F)P(=O)(OCC)OCC)/C=C/C=1C=C(C(=O)OC)C=CC1 | 3 |
[N+](=O)([O-])C=1C=C(C=CC1)C(N)=S.BrCC(=O)C1=CC=CC=C1>>[N+](=O)([O-])C=1C=C(C=CC1)C=1SC=C(N1)C1=CC(=CC=C1)OC | 5 |
N(C(OCC)=O)=NC(OCC)=O.[Cl:13][C:14]1[CH:33]=[CH:32][C:17]([NH:18][C:19]2[C:28]3[C:23](=[CH:24][C:25]([OH:31])=[C:26]([O:29][CH3:30])[CH:27]=3)[N:22]=[CH:21][N:20]=2)=[C:16]([F:34])[CH:15]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O[CH2:55][CH2:56][CH2:57][N:58]1[CH2:62][CH2:61][CH2:60][C@H:59]1[C:63]([NH2:65])=[O:64]>C(... | 2 |
[N:1]1[CH:6]=[CH:5][C:4]([CH2:7][CH2:8][N:9]2[CH2:14][CH2:13][C:12]3([CH2:19][CH2:18][CH:17]([CH2:20][C:21]([O:23][CH2:24][CH3:25])=[O:22])[CH2:16][CH2:15]3)[CH2:11][CH2:10]2)=[CH:3][CH:2]=1>C(O)(=O)C.[Pt](=O)=O>[NH:1]1[CH2:2][CH2:3][CH:4]([CH2:7][CH2:8][N:9]2[CH2:14][CH2:13][C:12]3([CH2:15][CH2:16][CH:17]([CH2:20][C:2... | 1 |
C1(CCCCC1)N.C(C=C)CC12C3C(C(C=C1)C2)C(=O)OC3=O>>C1(CCCCC1)N=C(O)C1C2(C=CC(C1C(=O)O)C2)CCC=C | 3 |
Cl.C(OCC)(=O)C.C(Cl)[Cl:9].[O:11]=[C:12]1[N:16]([C:17]2[CH:26]=[C:25]3[C:20]([CH:21]=[C:22]([C:28]4[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=4[C:34]([F:37])([F:36])[F:35])[NH:23][C:24]3=[O:27])=[CH:19][CH:18]=2)[CH2:15][C@H:14]([CH2:38][O:39][C:40](=[O:51])[CH2:41][N:42](C(OC(C)(C)C)=O)[CH3:43])[O:13]1>CCOCC>[ClH:9].[O:11]=... | 1 |
[C@@H]1([N:10]2[C:19]3[N:18]=[CH:17][N:16]=[C:14](N)[C:13]=3[N:12]=[CH:11]2)O[C@H](CO)[C@@H](O)[C@H]1O.[C@@H]1(N2C3N=C(N)NC(=O)C=3N=C2)O[C@H](CO)[C@@H](O)[C@H]1O.[C@@H]1(N2C3N=CN=C(O)C=3N=C2)O[C@H](CO)[C@@H](O)[C@H]1O.C([O-])(=O)C.[Na+].P([O-])([O-])([O-])=O.[K+].[K+].[K+]>>[N:16]1[CH:14]=[C:13]2[C:19]([N:10]=[CH:11][N... | 1 |
C(=O)([O-])[O-].[K+].[K+].[CH3:7][O:8][C:9](=[O:34])[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][NH:15][C:16]1[C:17]2[C:24]([C:25]3[CH:30]=[CH:29][C:28]([O:31][CH3:32])=[CH:27][CH:26]=3)=[C:23](Br)[O:22][C:18]=2[N:19]=[CH:20][N:21]=1.[CH3:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][C:37]=1B(O)O>COCCOC.C1C=CC([P]([Pd]([P](C2C=... | 1 |
BrC1=CC=C(C=C1)F.C(CCC)OC(C=C)=O>>C(CCC)OC(C=CC1=CC=C(C=C1)F)=O | 5 |
C(C)(C)C=1NC2=C(N1)C=CC=C2.ClC1=NC(=C2N=C(N(C2=N1)C)CN1CC(C1)N1CCOCC1)N1CCOCC1>O1CCOCC1.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.C(=O)([O-])[O-].[Cs+].[Cs+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>C(C)(C)C1=NC2=C(N1C1=NC(=C3N=C(N(C3=N1)C)... | 3 |
N1CCC(CC1)N1C(NC2=C1C=CC=C2)=O.BrCC(=O)C1=CC=CC2=CC(=CC=C12)OC>O.CO[H].[Na+].[BH4-].C(O)([O-])=O.[Na+]>O=C1NC2=C(N1C1CCN(CC1)CC(O)C1=CC3=CC=C(C=C3C=C1)OC)C=CC=C2 | 3 |
[CH3:1][O:2][C:3](=[O:12])[C:4]1[C:5](=[CH:7][CH:8]=[C:9]([Cl:11])[CH:10]=1)[OH:6].[I:13]N1C(=O)CCC1=O>CN(C)C=O>[Cl:11][C:9]1[CH:8]=[C:7]([I:13])[C:5]([OH:6])=[C:4]([CH:10]=1)[C:3]([O:2][CH3:1])=[O:12] | 2 |
BrCCC.FC(C=1C=C(C=C(C1)C(F)(F)F)N1C=NC=C1)(F)F>C1CCCO1>[Br-].FC(C=1C=C(C=C(C1)C(F)(F)F)[N+]1=CN(C=C1)CCC)(F)F | 3 |
ClC=1C(=NC(=NC1)NC1C[C@@H](CN(C1)C)N)C1=CNC2=CC=CC=C12.CN(C/C=C/C(=O)NC1=CC=C(C(=O)OC(=O)OC(C)C)C=C1)C>>ClC=1C(=NC(=NC1)NC1C[C@@H](CN(C1)C)NC(C1=CC=C(C=C1)NC(\C=C\CN(C)C)=O)=O)C1=CNC2=CC=CC=C12 | 5 |
BrC=1C=C(C=CC1)C1(CC(C1)(F)F)CC=1N(C(=NN1)S)C>[N+](=O)(O)[O-].N(=O)[O-].[Na+].C(O)([O-])=O.[Na+]>BrC=1C=C(C=CC1)C1(CC(C1)(F)F)CC1=NN=CN1C | 3 |
C(C)(C)(C)[Si](C)(C)Cl.CC1(CN2C(OC1)=CC=N2)O>O.C1CCCO1.[H-].[Na+]>[Si](C)(C)(C(C)(C)C)OC1(CN2C(OC1)=CC=N2)C | 3 |
FC1=C(C=C(C=C1)C(CC(=O)C1=CC=CC=C1)=O)C>C1CCCO1.NN>FC1=C(C=C(C=C1)C1=NNC(=C1)C1=CC=CC=C1)C | 3 |
CNC(=S)NC(OC(C)(C)C)=O.N[C@](CC(=O)OC)(C)C1=C(C(=C(C=C1)F)NC(=O)OCC1=CC=CC=C1)F>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C>C(C1=CC=CC=C1)OC(=O)NC=1C(=C(C=CC1F)[C@]1(N/C(/N(C(C1)=O)C)=N\C(OC(C)(C)C)=O)C)F | 3 |
C(=N)N.NC1=C(C(=O)OC)C=C(C(=C1)OC)I>COCCO>IC=1C=C2C(N=CNC2=CC1OC)=O | 3 |
[O:1]1[CH2:7][CH2:6][CH2:5][CH2:4][C:3]2[CH:8]=[CH:9][CH:10]=[C:11]([NH2:12])[C:2]1=2.Cl[C:14]1[N:19]=[C:18]([NH:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=2[O:27][CH3:28])[C:17]([Cl:29])=[CH:16][N:15]=1>>[Cl:29][C:17]1[C:18]([NH:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=2[O:27][CH3:28])=[N:19][C:14]([NH:12][C... | 1 |
C(C)(C)C1=NC=CC=C1C1=NN(C2=C1CN(CC2)C(=O)OC(C)(C)C)C>CO[H].Cl.C(O)([O-])=O.[Na+]>C(C)(C)C1=NC=CC=C1C1=NN(C2=C1CNCC2)C | 3 |
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