smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(OC([O:8][C:9]1[CH:47]=[CH:46][C:45]([N:48]([CH2:53][CH:54]2[CH2:56][CH2:55]2)[S:49]([CH3:52])(=[O:51])=[O:50])=[CH:44][C:10]=1[C:11]([O:13][CH2:14][C:15]([O:17][C@H:18]([C:29]1[CH:34]=[CH:33][C:32]([O:35][CH:36]([F:38])[F:37])=[C:31]([O:39][CH2:40][CH:41]2[CH2:43][CH2:42]2)[CH:30]=1)[CH2:19][C:20]1[C:25]([Cl:26])=[CH... | 1 |
[CH2:1]([C@:3]1([OH:23])[CH2:8][CH2:7][C@H:6]2[C:9]3[CH2:10][CH2:11][C:12]4[CH:13]=[C:14]([O:21][CH3:22])[CH:15]=[CH:16][C:17]=4[C:18]=3[CH2:19][CH2:20][C@:4]12[CH3:5])[CH3:2].[Li].N.[Cl-].[NH4+]>O1CCCC1.NC1C=CC=CC=1.O>[CH3:2][CH2:1][C:3]1([OH:23])[C:4]2([CH3:5])[CH2:20][CH2:19][CH:18]3[C:17]4[CH:16]=[CH:15][C:14]([O:2... | 1 |
NC1CCOCC1.C(#N)C1=CC=C(C=N1)C1=CC=CC=2N(C3=CC=CC=C3C12)C1=CC(=C(C(=O)OC(C)(C)C)C=C1)F>C([O-])([O-])=O.[K+].[K+].CS(=O)C>C(#N)C1=CC=C(C=N1)C1=CC=CC=2N(C3=CC=CC=C3C12)C1=CC(=C(C(=O)OC(C)(C)C)C=C1)NC1CCOCC1 | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:9]([NH:11][CH:12]([C:22]2[CH:27]=[CH:26][C:25]([S:28][CH3:29])=[CH:24][CH:23]=2)[C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([N+:19]([O-])=O)[CH:14]=2)[CH3:10])[CH:5]=[CH:6][C:7]=1[F:8].[BH4-].[Na+]>[Ni](Cl)Cl.CO>[F:1][C:2]1[CH:3]=[C:4]([CH:9]([NH:11][CH:12]([C:22]2[CH:23]=[CH:24][C:25]([S:28][CH3:2... | 1 |
C(C1=CC=CC=C1)(=O)OCC1=NOC(=N1)C=1N=NC(=CC1)Cl.Cl.C[Si](C)(C)C#CC1=CC=C(C=C1)C1(CCNCC1)C#N>C(C)(C)O.C(C)(C)N(C(C)C)CC>C(C1=CC=CC=C1)(=O)OCC1=NOC(=N1)C=1N=NC(=CC1)N1CCC(CC1)(C1=CC=C(C=C1)C#C[Si](C)(C)C)C#N | 3 |
O(C1=CC=CC=C1)C1=NC(=NC=C1C(=O)OCC1=CC=CC=C1)CC(F)(F)F>C1CCCO1.[HH].[OH-].[Pd+2].[OH-]>O(C1=CC=CC=C1)C1=NC(=NC=C1C(=O)O)CC(F)(F)F | 3 |
ClC1=CC=C(C2=C1CO[C@]1(CNC[C@H]12)C)C=C>>Cl.ClC1=CC=C(C2=C1CO[C@]1(CNC[C@H]12)C)CC | 5 |
[F:1][C:2]([F:13])([F:12])[C:3]1[CH:4]=[C:5](B(O)O)[CH:6]=[CH:7][CH:8]=1.[NH2:14][C:15]1[CH2:21][C:20]([C:22]([O:24][CH2:25][CH3:26])=[O:23])=[CH:19][C:18]2[CH:27]=[C:28](Br)[CH:29]=[CH:30][C:17]=2[N:16]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>C1(C)C=CC=CC=1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC... | 2 |
O=C(CN1C(CCCC1)=NC#N)C1=CC=C(C=C1)C>>NC=1N=C2N(CCCC2)C1C(=O)C1=CC=C(C=C1)C | 5 |
BrCC1=C(C=CC=C1)CC.OC=1C=2N(C=C(C1)N1C(C=CC=C1)=O)C(=C(N2)C)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)C1=C(C=CC=C1)COC=1C=2N(C=C(C1)N1C(C=CC=C1)=O)C(=C(N2)C)C | 3 |
COC1=C(C(=O)NC2=CC(NC=C2[N+](=O)[O-])=O)C=CC(=C1)SC>[Fe].C(C)(=O)O>COC1=C(C=CC(=C1)SC)C1=NC=2C(CNC(C2)=O)=N1 | 3 |
C([O:3][C:4]([C:6]1[NH:7][C:8]2[C:13]([CH:14]=1)=[CH:12][C:11]([C:15]1[CH:20]=[CH:19][C:18]([C:21]([F:24])([F:23])[F:22])=[CH:17][N:16]=1)=[CH:10][CH:9]=2)=[O:5])C.[CH:25]1([O:28][C:29]2[CH:34]=[CH:33][C:32](B(O)O)=[CH:31][CH:30]=2)[CH2:27][CH2:26]1>>[CH:25]1([O:28][C:29]2[CH:34]=[CH:33][C:32]([N:7]3[C:8]4[C:13](=[CH:1... | 2 |
[CH2:1]([C:3]1([CH2:22][C:23](O)=O)[CH2:7][CH2:6][N:5]([C:8]2[CH:13]=[CH:12][N:11]=[C:10]([NH:14][C:15]3[CH:16]=[N:17][N:18]([CH3:20])[CH:19]=3)[N:9]=2)[C:4]1=[O:21])[CH3:2].[NH4+].O[N:28]1C2C=CC=CC=2N=N1.Cl.C(N=C=NCCCN(C)C)C.O>CN(C)C=O>[CH2:1]([C:3]1([CH2:22][C:23]#[N:28])[CH2:7][CH2:6][N:5]([C:8]2[CH:13]=[CH:12][N:11... | 1 |
[CH2:1]([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[C:10]([O:17][C:18]2[CH:26]=[CH:25][CH:24]=[CH:23][C:19]=2[C:20]([OH:22])=O)=[N:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2:27][C@H:28]1[CH2:36][C:35]2[C:30](=[CH:31][CH:32]=[CH:33][CH:34]=2)[C@H:29]1[OH:37]>>[CH2:1]([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=... | 2 |
C[Si](C)(C)Cl.C(OC1=C(C=C(C=C1)CC)C(C)(C)C)(OC)=O>>C(OC1=C(C=C(C(=C1)[N+](=O)[O-])CC)C(C)(C)C)(OC)=O | 5 |
[CH2:1]([C:3]1[CH:8]=[C:7]([CH3:9])[CH:6]=[C:5]([CH2:10][CH3:11])[C:4]=1[C:12]1[C:13](=[O:32])[N:14]([CH3:31])[N:15]=[C:16]([CH2:26][O:27]COC)[C:17]=1[O:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)[CH3:2].Cl.O.[OH-].[Na+]>CO>[CH2:1]([C:3]1[CH:8]=[C:7]([CH3:9])[CH:6]=[C:5]([CH2:10][CH3:11])[C:4]=1[C:12]1[C... | 1 |
CN(C)C=O.[Cl:6][C:7]1[CH:12]=[CH:11][CH:10]=[C:9]([F:13])[C:8]=1[C:14]1[N:18]=[C:17]([C:19]2[CH:24]=[CH:23][C:22]([OH:25])=[C:21]([Cl:26])[CH:20]=2)[N:16]([CH3:27])[N:15]=1.C(=O)([O-])[O-].[K+].[K+].[Cl:34][C:35]1[CH:42]=[C:41]([C:43]([F:46])([F:45])[F:44])[CH:40]=[CH:39][C:36]=1[CH2:37]Cl>O>[Cl:6][C:7]1[CH:12]=[CH:11]... | 1 |
C(CCC)[Sn](CCCC)(CCCC)C#N.ClC=1C=C(C=C(C1)N1CCOCC1)NC1=C(C(=NC2=CC(=CC(=C12)F)F)C1=NC=CC=C1)C>CN1C(CCC1)=O.FC(C(=O)O[Pd]OC(C(F)(F)F)=O)(F)F.P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>FC1=C2C(=C(C(=NC2=CC(=C1)F)C1=NC=CC=C1)C)NC=1C=C(C#N)C=C(C1)N1CCOCC1 | 3 |
[Br:1][C:2]1[C:3]([C@@H:9]([NH2:19])[CH2:10][C:11]2[CH:16]=[C:15]([F:17])[CH:14]=[C:13]([F:18])[CH:12]=2)=[N:4][CH:5]=[C:6]([Br:8])[CH:7]=1.CCN(C(C)C)C(C)C.[F:29][CH:30]([F:48])[C:31]1[C:39]2[C:38]([F:41])([F:40])[CH2:37][CH2:36][C:35]([F:43])([F:42])[C:34]=2[N:33]([CH2:44][C:45](O)=[O:46])[N:32]=1.CN(C(ON1N=NC2C=CC=NC... | 2 |
[NH2:1][CH2:2][CH2:3][CH2:4][OH:5].[OH:6][C:7]([CH3:25])([CH3:24])[C:8]([C:10]1[CH:15]=[CH:14][C:13]([O:16][CH2:17][CH2:18][O:19][CH2:20][CH:21]2[CH2:23][O:22]2)=[CH:12][CH:11]=1)=[O:9].[CH3:26][O:27][CH2:28][CH2:29][O:30][CH3:31]>CC(O)C>[OH:6][C:7]([CH3:25])([CH3:24])[C:8]([C:10]1[CH:15]=[CH:14][C:13]([O:16][CH2:17][C... | 1 |
CN1N=C(C=C1)B1OC(C(O1)(C)C)(C)C.N1(CCC1)C1=NC2=CC(=CC=C2C=C1)NC(=O)[C@H]1O[C@H]([C@@H]2OC(O[C@@H]21)(C)C)N2C=C(C1=C2N=CN=C1NCC1=C(C=C(C=C1)OC)OC)Br.[Cl-].[Cl-].C1(=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C1(=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.C.CC.CC.[Pd+2]>O.C1CCCO1.C([O-])([O-])=O.[Na+].[Na+]>N1(CCC1)C1=NC2=CC(=CC=C2C=C1)... | 3 |
C(C)OP(=O)(C)C(C=1C2=C(SC1)C=CC(=C2)Cl)C(N)=O.BrC=CC1=CC(=C(C=C1)F)F>[Cu]I.CN(C(C)=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)OP(=O)(C)C(C(NC=CC1=CC(=C(C=C1)F)F)=O)C=1C2=C(SC1)C=CC(=C2)Cl | 3 |
ClC1=NC=C(C(=O)O)C=C1>>C(C)(C)(C)NC(C1=CN=C(C=C1)Cl)=O | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C)(C)(C)OC(=O)N[C@H]1[C@H]([C@@H]2C=C[C@H]1C2)C(=O)O>c1ccncc1.O1CCOCC1>C(C)(C)(C)OC(N[C@@H]1[C@H]2C=C[C@@H]([C@@H]1C(N)=O)C2)=O | 3 |
C(C=1C(S)=CC=CC1)(=O)OC.C(C)OC1=NC=C(C=C1)C#N>C1(=CC=CC=C1)C.CCN(CC)CC>C(C)OC1=CC=C(C=N1)C=1SC2=C(C(N1)=O)C=CC=C2 | 3 |
[C-]#N.[Na+].BrC=1C=C2CCC(CC2=CC1)=O>>BrC=1C=C2CCC3(CC2=CC1)NC(NC3=O)=O | 5 |
C(C)(C)(C)OC(=O)N1[C@@H](CCC1)C(=O)N1CCC2=C(C=C(C=C12)C(=O)OC)C1=CC=CC=C1>O.CO[H].Cl.[OH-].[Na+]>C(C)(C)(C)OC(=O)N1[C@@H](CCC1)C(=O)N1CCC2=C(C=C(C=C12)C(=O)O)C1=CC=CC=C1 | 3 |
[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:11]1([CH3:21])[CH:16]=[CH:15][C:14]([S:17](Cl)(=[O:19])=[O:18])=[CH:13][CH:12]=1.[OH-:22].[K+]>C(Cl)(Cl)(Cl)Cl.ClCCl.O>[CH3:21][C:11]1[CH:16]=[CH:15][C:14]([S:17]([O:10][C@@H:2]2[CH2:1][O:5][C@@H:4]3[C@H:6]([O:9][S:17]([C:14]4[CH:15]=[CH:16][... | 1 |
CCN(C(C)C)C(C)C.[CH2:10]([O:12][C:13]([C:15]1[CH:16]=[N:17][N:18]([C:20]2[NH:29][C:28](=[O:30])[C:27]3[C:22](=[CH:23][C:24]4[CH2:34][CH2:33][CH2:32][CH2:31][C:25]=4[CH:26]=3)[N:21]=2)[CH:19]=1)=[O:14])[CH3:11].C(OC(C1C=NN(C2NC(=O)C3C4CCCCC=4C=CC=3N=2)C=1)=O)C.Cl[CH2:61][O:62][CH2:63][CH2:64][O:65][CH3:66]>C1COCC1.CCOC(... | 1 |
N[C@H](CC(C)C)CO.FC1=CC=C(C=C1)CC1=CN=C2C(=C(C(N(C2=C1)CCN1C(CCCC1)=O)=O)C(=O)OCC)O>CCO[H]>FC1=CC=C(C=C1)CC1=CN=C2C(=C(C(N(C2=C1)CCN1C(CCCC1)=O)=O)C(=O)N[C@H](CC(C)C)CO)O | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([N:8]2[CH:13]=[C:12]([O:14][CH2:15][C:16]3[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[CH:18][CH:17]=3)[C:11](=[O:24])[CH:10]=[C:9]2[CH:25]=[O:26])[CH:5]=[CH:6][CH:7]=1.[F:27][C:28]([Si](C)(C)C)([F:30])[F:29].[F-].C([N+](CCCC)(CCCC)CCCC)CCC>C1COCC1.ClCCl>[Br:1][C:2]1[CH:3]=[C:4]([N:8]2[CH:13]=[C:12](... | 1 |
Cl[C:2]([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][C:24]([O:26][CH3:27])=[O:25])=[O:3].[Cl-].[Al+3].[Cl-].[Cl-].[CH3:32][O:33][C:34]1[CH:35]=[C:36]([CH3:44])[CH:37]=[C:38]([O:42]C)[C:39]=1[O:40][CH3:41].Cl>Cl... | 1 |
NC=1C(=NC=C(C1)Br)C(=O)O>O.CO[H].NC(=O)N>BrC1=CC=2N=C(N=C(C2N=C1)O)O | 3 |
CI.OC1=NN(C(=C1)C(=O)OC)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC1=NN(C(=C1)C(=O)OC)C | 3 |
[CH2:1]1[C@@H:5]2[CH2:6][N:7]([C:9]([O:11][CH2:12][C:13]3[CH:18]=[C:17]([Cl:19])[CH:16]=[C:15]([Cl:20])[CH:14]=3)=[O:10])[CH2:8][C@@H:4]2[CH2:3][N:2]1C(OC(C)(C)C)=O.Cl>CC(O)C>[ClH:19].[CH2:6]1[C@@H:5]2[CH2:1][NH:2][CH2:3][C@@H:4]2[CH2:8][N:7]1[C:9]([O:11][CH2:12][C:13]1[CH:18]=[C:17]([Cl:19])[CH:16]=[C:15]([Cl:20])[CH:... | 2 |
[C:1]([NH:8][CH2:9][C:10]([OH:12])=O)([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2].CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.C(N(CC)C(C)C)(C)C.[NH2:43][CH2:44][C:45]1[CH:50]=[CH:49][C:48]([N:51]2[C:55]([NH:56][C:57]([NH:59][C:60]3[CH:65]=[CH:64][C:63]([O:66][C:67]4[CH:72]=[CH:71][N:70]=[CH:69][CH:68]=4)=[CH:62][CH:61]=3)=[O:5... | 1 |
[F:1][C:2]([F:13])([F:12])[CH2:3][C:4]([CH3:11])=[CH:5][C:6]([O:8]CC)=[O:7]>CCO.[Pd]>[F:1][C:2]([F:12])([F:13])[CH2:3][CH:4]([CH3:11])[CH2:5][C:6]([OH:8])=[O:7] | 2 |
Br[C:2]1[CH:3]=[C:4]([S:8]([NH:11][C:12]2[CH:21]=[CH:20][C:15]([C:16]([O:18][CH3:19])=[O:17])=[C:14]([OH:22])[CH:13]=2)(=[O:10])=[O:9])[CH:5]=[CH:6][CH:7]=1.[O:23]1[C:27]2[CH:28]=[CH:29][C:30](B(O)O)=[CH:31][C:26]=2[CH2:25][CH2:24]1>>[O:23]1[C:27]2[CH:28]=[CH:29][C:30]([C:2]3[CH:3]=[C:4]([S:8]([NH:11][C:12]4[CH:21]=[CH... | 2 |
[F:1][C:2]([F:27])([F:26])[O:3][C:4]1[CH:9]=[CH:8][C:7]([N:10]2[CH:14]=[N:13][C:12]([C:15]3[CH:20]=[CH:19][C:18](/[CH:21]=[CH:22]/[C:23]([OH:25])=O)=[CH:17][CH:16]=3)=[N:11]2)=[CH:6][CH:5]=1.P([N:44]=[N+:45]=[N-:46])(=O)(OC1C=CC=CC=1)OC1C=CC=CC=1.C(N(CC)CC)C>C(O)(C)C>[F:27][C:2]([F:1])([F:26])[O:3][C:4]1[CH:9]=[CH:8][C... | 1 |
O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.P([O-])([O-])([O-])=O.[K+].[K+].[K+].S([O-])([O-])(=O)=O.[Mg+2].[OH:27][C:28]([CH2:30][CH2:31][CH2:32][CH2:33][C@H:34]1[C@@H:42]2[C@@H:37](NC(N2)=O)[CH2:36]S1)=[O:29].CC1[N+:48](CC2C=NC(C)=NC=2N)=CSC=1CCO.Cl.[Cl-]>S([O-])([O-])(=O)=O.[Fe+2]>[NH2:48][C@H:30]([C:28]([OH:27])=[O:29... | 1 |
[C:1]1([C@H:11]([N:13]([CH2:21][C@@H:22]2[C@@H:26]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)[CH2:25][NH:24][CH2:23]2)[C:14](=[O:20])[O:15][C:16]([CH3:19])([CH3:18])[CH3:17])[CH3:12])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.[OH:33][C:34]1[CH:42]=[CH:41][C:37]([C:38](O)=[O:39])=[CH:36][CH:35]... | 1 |
BrCC(=O)C1=CC=CC=C1.SC1=CC=C(C(=O)O)C=C1>CCO[H].C([O-])([O-])=O.[K+].[K+]>O=C(CSC1=CC=C(C(=O)O)C=C1)C1=CC=CC=C1 | 3 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH:10]=[CH:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])[CH:7]=[CH:8][CH:9]=1)([O-])=O>CO.[Pd]>[NH2:1][C:4]1[CH:5]=[C:6]([CH2:10][CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])[CH:7]=[CH:8][CH:9]=1 | 1 |
[CH3:1][C:2]1[CH:3]=[C:4]([CH:21]=[CH:22][CH:23]=1)[NH:5][CH2:6][C:7]([NH:9][C:10]1[CH:15]=[CH:14][C:13]([S:16](=[O:19])(=[O:18])[NH2:17])=[CH:12][C:11]=1[Cl:20])=[O:8].[CH2:24](O)C>O>[CH3:1][C:2]1[CH:3]=[C:4]([N:5]2[CH2:6][C:7](=[O:8])[N:9]([C:10]3[CH:15]=[CH:14][C:13]([S:16](=[O:19])(=[O:18])[NH2:17])=[CH:12][C:11]=3... | 1 |
C(CCC)[Sn](C1=NC=CC=C1)(CCCC)CCCC.BrC=1C=C(C=C(C1)Br)C>C1(=CC=CC=C1)C.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].[F-].[K+].[Cl-].[Li+]>N1=C(C=CC=C1)C=1C=C(C=C(C1)C1=NC=CC=C1)C | 3 |
Cl[C:2]1[N:7]=[C:6]([O:8][CH3:9])[CH:5]=[CH:4][N:3]=1.[N+:10]([C:13]1[CH:14]=[CH:15][C:16]([N:19]2[CH2:24][CH2:23][NH:22][CH2:21][CH2:20]2)=[N:17][CH:18]=1)([O-:12])=[O:11].C(=O)([O-])[O-].[Na+].[Na+].O>S1(=O)(=O)CCCC1>[CH3:9][O:8][C:6]1[CH:5]=[CH:4][N:3]=[C:2]([N:22]2[CH2:23][CH2:24][N:19]([C:16]3[CH:15]=[CH:14][C:13]... | 1 |
FC1=CC=C(C=C1)S.BrC=1C(=NC(=CN1)CN1N=CC=CC1=O)C#N>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FC1=CC=C(C=C1)SC=1C(=NC(=CN1)CN1N=CC=CC1=O)C#N | 3 |
[NH2:1][C:2]1[N:7]=[C:6]([N:8]2[CH2:32][CH2:31][C:11]3([CH2:15][N:14]([C:16]([O:18][CH2:19][C:20]4[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=4)=[O:17])[C@H:13]([C:26]([O:28]CC)=[O:27])[CH2:12]3)[CH2:10][CH2:9]2)[CH:5]=[C:4]([O:33][C@H:34]([C:39]2[CH:44]=[CH:43][C:42]([Br:45])=[CH:41][CH:40]=2)[C:35]([F:38])([F:37])[F:36])[N... | 1 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10]3[O:14][C:13]([SH:15])=[N:12][N:11]=3)=[CH:9][C:4]=2[CH2:3][CH2:2]1.[CH3:16][O:17][C:18]1[CH:25]=[CH:24][C:21]([CH2:22]Cl)=[CH:20][CH:19]=1>>[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10]3[O:14][C:13]([S:15][CH2:22][C:21]4[CH:24]=[CH:25][C:18]([O:17][CH3:16])=[CH:19][CH:20]=4)=[N:12][N:11]=3... | 1 |
[CH3:1][N:2]1[CH2:6][CH2:5][CH2:4][CH:3]1[CH2:7][CH2:8][N:9]1[C:14](=[O:15])[CH2:13][O:12][C:11]2[CH:16]=[C:17]([N+:20]([O-])=O)[CH:18]=[CH:19][C:10]1=2>C(O)C.[Pd]>[NH2:20][C:17]1[CH:18]=[CH:19][C:10]2[N:9]([CH2:8][CH2:7][CH:3]3[CH2:4][CH2:5][CH2:6][N:2]3[CH3:1])[C:14](=[O:15])[CH2:13][O:12][C:11]=2[CH:16]=1 | 1 |
[C@H]1(CC[C@H](CC1)O)O.ClC1=CC=C(C=C1)C1(N(C(C2=CC=CC=C12)=O)CC1=CC=C(C=C1)[N+](=O)[O-])O>>ClC1=CC=C(C=C1)C1(N(C(C2=CC=CC=C12)=O)CC1=CC=C(C=C1)[N+](=O)[O-])OC1CCC(CC1)O | 3 |
CC1=CC=C(C=C1)S(=O)(=O)O.N[C@H]1[C@@H]2N(C(=C(CS2)COC(N)=O)C(=O)OC(C2=CC=CC=C2)C2=CC=CC=C2)C1=O>O.C(Cl)(Cl)(Cl)[H].C(=O)(C(F)(F)F)O.C(C)(=O)OCC.N.C1(=CC=CC=C1)OC>N[C@H]1[C@@H]2N(C(=C(CS2)COC(N)=O)C(=O)O)C1=O | 3 |
[C:1]([C:9]1[C:10]([O:19][CH:20]([CH3:28])[CH2:21][CH2:22]OS(C)(=O)=O)=[CH:11][C:12]2[C:17]([CH:18]=1)=[CH:16][CH:15]=[CH:14][CH:13]=2)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([O:31][C:32](=[O:43])[CH2:33][O:34][C:35]1[CH:40]=[CH:39][C:38]([SH:41])=[CH:37][C:36]=1[CH3:42])C>>[C:1]([C:9]1[C:10]([O:19][CH:20]([... | 2 |
N#CBr.ON(C1=CC(CC(C1)(C)C)=O)CC1=CC(=C(C(=C1)OC)OC)OC>C1CCCO1.N12CCN(CC1)CC2>CC1(CC(C2=C(N(C(N2)=O)CC2=CC(=C(C(=C2)OC)OC)OC)C1)=O)C | 3 |
NC(=O)N1C[C@H](CC1)NC1=C2C(=NC=C1C(=O)OCC)N(N=C2)CC>O.CCO[H].[OH-].[Na+]>NC(=O)N1C[C@H](CC1)NC1=C2C(=NC=C1C(=O)O)N(N=C2)CC | 3 |
O.Cl.N1CCC(CC1)=O.ClC1=C(C=NN1C)[N+](=O)[O-]>>CN1N=CC(=C1N1CCC(CC1)=O)[N+](=O)[O-] | 5 |
C(C)(=O)N(OC)C(C)=O.N1(N=CC=C1)C=1C=C(C=CC1)C1(C(C1)C(C)C)NCC(C(CC1=CC(=CC(=C1)F)F)N)O>ClCCl.CCN(CC)CC>N1(N=CC=C1)C=1C=C(C=CC1)C1(C(C1)C(C)C)NCC(C(CC1=CC(=CC(=C1)F)F)NC(C)=O)O | 3 |
I[Si](C)(C)C.COC(=O)NC1C(NCC2=CC=CC=C12)=O>CC#N>NC1C(N(CC2=CC=CC=C12)C)=O | 3 |
ClC1=CC=C(NC2=NN=C(C3=CC=CC=C23)CC2=CC=NC=C2)C=C1.FN1SC2=C(C1(C)C)C=CC=C2>C1CCCO1.C(C)(=O)O.C[Si](C)(C)[N-][Si](C)(C)C.[K+]>ClC1=CC=C(NC2=NN=C(C3=CC=CC=C23)C(F)C2=CC=NC=C2)C=C1 | 3 |
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([CH2:14][O:15][C:16]([NH:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=2[C:25]2[S:26][C:27]3[CH2:28][N:29](C(OC(C)(C)C)=O)[CH2:30][CH2:31][C:32]=3[N:33]=2)=[O:17])[CH2:10][CH2:9]1)=O)(C)(C)C.Cl.CO>ClCCl>[NH3:8].[N:33]1[C:32]2[CH2:31][CH2:30][NH:29][CH2:28][C:27]=2[S:26][C:25]=1[C:20]... | 2 |
BrC=1C=NC=C(C1)Br.N1=CN=CC(=C1)N>>BrC=1C=C(C=NC1)NC=1C=NC=NC1 | 5 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([Cl:18])=[C:6]([C:8]([C:10]2[CH:15]=[CH:14][C:13]([O:16][CH3:17])=[CH:12][CH:11]=2)=O)[CH:7]=1.C([SiH](CC)CC)C.C(OC)(C)(C)C.C(=O)(O)[O-].[Na+]>C(Cl)Cl.C(#N)C.C(O)C>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([Cl:18])=[C:6]([CH2:8][C:10]2[CH:15]=[CH:14][C:13]([O:16][CH3:17])=[CH:12][CH:11]=2)[CH:7]=1 | 1 |
ClC=1C=CC(=C(C1)C1=CC(=C(N=N1)N1CC(C1)C(=O)OC)C(=O)OC(C)(C)C)F>C1(=CC=CC=C1)C.ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.ClC=1C=CC(=C(C1)C1=CC(=C(N=N1)N1CC(C1)C(=O)OC)C(=O)O)F | 3 |
FC1=CC=C(C(=O)O)C=C1.C(C1=CC=CC=C1)SC1=CC=C(C=C1)NC([C@H](CC1=CC=CC=C1)NCC)=O>N(C)(C)C=O.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.Cl.C(C)N=C=NCCCN(C)C.n1nn(O)c2ccccc12>C(C1=CC=CC=C1)SC1=CC=C(C=C1)NC([C@H](CC1=CC=CC=C1)N(C(C1=CC=C(C=C1)F)=O)CC)=O | 3 |
ClCC1=CN=C2C=C(C(NC2=C1)=O)CC.Cl.C1(CC1)NC(=O)C1=NC=C(C=C1)O[C@@H]1[C@H](NC1)C>CC#N.C(C)(C)N(C(C)C)CC.[I-].[K+]>C1(CC1)NC(=O)C1=NC=C(C=C1)O[C@@H]1[C@H](N(C1)CC=1C=NC=2C=C(C(NC2C1)=O)CC)C | 3 |
COC=1C=C(C=CC1)N1N=CC=C1C(=O)N1CCC2(CC1)[C@@H](C1=CC=CC=C1C2)NC(OC(C)(C)C)=O>CO[H].Cl>COC=1C=C(C=CC1)N1N=CC=C1C(=O)N1CCC2(CC1)[C@@H](C1=CC=CC=C1C2)N | 3 |
ClC1=NC(=NC(=N1)N1CCOCC1)N1CCOCC1.CC1(OB(OC1(C)C)C1=CC=C(C=C1)CC(=O)O)C>>O1CCN(CC1)C1=NC(=NC(=N1)N1CCOCC1)C1=CC=C(C=C1)CC(=O)O | 5 |
CC1=NC=C2OC(=NN21)C2=CC=C(N)C=C2.C(=S)=C1NC=CC=C1>>N(=C=S)C1=CC=C(C=C1)C1=NN2C(O1)=CN=C2C | 5 |
ClC1=C2C(=NC=3CN(CCC13)C)C=C(C=C2)C(=O)O.Cl.NCCCC(C(=O)N1CCC(CC1)(O)CN1C=NC2=CC(=CC=C2C1=O)NC(CCN(C)C)=O)CC1=CC=CC=C1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)O[P+](N2CCCC2)(N2CCCC2)N2CCCC2>C(C1=CC=CC=C1)C(CCCNC(=O)C=1C=CC=2C(=NC=3CN(CCC3C2Cl)C)C1)C(=O)N1CCC(CC1)(O)CN1C=NC2=CC(=CC=C2C1=O)NC(CC... | 3 |
COC(=O)C1N(CCC1)N(CCC(C)C)C(CC1=NS(C2=C(N1)C=CC(=C2)NS(=O)(=O)C)(=O)=O)=O>>OC=1C2N(N(C(C1C1=NS(C3=C(N1)C=CC(=C3)NS(=O)(=O)C)(=O)=O)=O)CCC(C)C)CCC2 | 5 |
BrC=1C=CC(=C(C1)[C@](C)(C(CCCO[Si](C)(C)C(C)(C)C)S(=O)(=O)CC#N)NC(OC(C)(C)C)=O)F>Cl.O1CCOCC1>NC1=N[C@]([C@@H](S(C1)(=O)=O)CCCO)(C)C1=C(C=CC(=C1)Br)F | 3 |
C(=O)(O)[O-].[Na+].[NH2:6][C:7]1[CH:15]=[CH:14][C:10]([C:11]([OH:13])=[O:12])=[CH:9][CH:8]=1.[C:16](Cl)([O:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)=[O:17]>O>[C:16]([NH:6][C:7]1[CH:15]=[CH:14][C:10]([C:11]([OH:13])=[O:12])=[CH:9][CH:8]=1)([O:18][CH2:19][C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)=[O... | 1 |
Cl[C:2]([C:4]1[CH:13]=[CH:12][C:7]([C:8]([O:10][CH3:11])=[O:9])=[CH:6][CH:5]=1)=[O:3].[F:14][C:15]([F:28])([F:27])[C:16]1[CH:21]=[CH:20][C:19]([C:22]2NN=[N:24][N:23]=2)=[CH:18][CH:17]=1.N1C=CC=CC=1>O>[F:14][C:15]([F:27])([F:28])[C:16]1[CH:17]=[CH:18][C:19]([C:22]2[O:3][C:2]([C:4]3[CH:13]=[CH:12][C:7]([C:8]([O:10][CH3:1... | 1 |
Br[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][C:9]([OH:11])=[O:10].[Br:12][C:13]1[CH:19]=[CH:18][C:17]([Br:20])=[CH:16][C:14]=1[NH2:15]>>[Br:12][C:13]1[CH:19]=[CH:18][C:17]([Br:20])=[CH:16][C:14]=1[NH:15][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:8][C:9]([OH:11])=[O:10] | 1 |
ClC=1C=C(C=CC1)[C@H]1OC1.Cl.Cl.COC(C1=CN=C(C=C1)OC1=CC=C(C=C1)C[C@@H](CO)N)=O>CO[H].O1CCOCC1.C(C)(C)N(C(C)C)CC>COC(C1=CN=C(C=C1)OC1=CC=C(C=C1)C[C@@H](CO)NC[C@H](O)C1=CC(=CC=C1)Cl)=O | 3 |
S(=O)(=O)(O)[OH:2].[CH2:6]([O:10][C:11]1[C:16]([C:17]2[NH:18][C:19](=[O:33])[C:20]3[C:21](=[C:23]([CH2:31][CH3:32])[N:24]([CH2:26][CH2:27][N:28]([CH3:30])[CH3:29])[N:25]=3)[N:22]=2)=[CH:15][C:14]([C:34]#[CH:35])=[CH:13][N:12]=1)[CH2:7][CH2:8][CH3:9]>CC(C)=O.CO.S([O-])([O-])(=O)=O.[Hg+2]>[C:34]([C:14]1[CH:15]=[C:16]([C:... | 1 |
B(Br)(Br)Br.[F:5][C:6]1[CH:35]=[CH:34][CH:33]=[CH:32][C:7]=1[O:8][C:9]1[N:10]=[C:11]([O:28][CH2:29][CH2:30][CH3:31])[C:12]2[N:17]=[C:16]([C:18]3[CH:23]=[C:22]([CH3:24])[C:21]([O:25]C)=[C:20]([CH3:27])[CH:19]=3)[O:15][C:13]=2[N:14]=1.C(=O)([O-])O.[Na+]>ClCCl>[F:5][C:6]1[CH:35]=[CH:34][CH:33]=[CH:32][C:7]=1[O:8][C:9]1[N:... | 1 |
[Cl:1][C:2]1[N:7]=[C:6]([C:8]2[S:12][C:11]([CH:13]3[CH2:18][CH2:17][N:16]([C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[CH2:15][CH2:14]3)=[N:10][C:9]=2[C:26]2[CH:31]=[CH:30][CH:29]=[C:28]([NH:32]C(OCC=C)=O)[C:27]=2[F:39])[CH:5]=[CH:4][N:3]=1.C([SnH](CCCC)CCCC)CCC.O>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=... | 1 |
C[C@@H]1C/C=C/C[C@H](C(N[C@@H](COC1=O)C1=CC=CC=C1)=O)NC(OCC1C2=CC=CC=C2C=2C=CC=CC12)=O>>N[C@H]1C(N[C@@H](COC([C@@H](C/C=C/C1)C)=O)C1=CC=CC=C1)=O | 5 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([F:8])=[C:4]([CH2:9][N+:10]([O-:12])=[O:11])[CH:3]=1.[CH2:13]=[O:14].[O:15]1CCOC[CH2:16]1>[Cl-].[Na+].O>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([F:8])=[C:4]([C:9]([N+:10]([O-:12])=[O:11])([CH2:13][OH:14])[CH2:16][OH:15])[CH:3]=1 | 2 |
[CH2:1]([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[C:18]3[N:19]=[C:20]([C:29]4[CH:30]=[C:31]([CH2:35][OH:36])[CH:32]=[N:33][CH:34]=4)[N:21]=[C:22]([N:23]4[CH2:28][CH2:27][O:26][CH2:25][CH2:24]4)[C:17]=3[N:16]=[N:15]2)[CH2:10][CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N1CCC(N2C3N=C(Cl)N=C(N4CCOCC4)C=3N=N2)CC1)C1C=CC... | 2 |
C[O:2][C:3](=[O:29])[CH2:4][CH:5]1[CH2:9][CH2:8][N:7]([CH:10]2[CH2:28][CH2:27][C:12]3([C:18]4[CH:19]=[CH:20][CH:21]=[CH:22][C:17]=4[CH2:16][C:15]4[CH:23]=[CH:24][CH:25]=[CH:26][C:14]=4[CH2:13]3)[CH2:11]2)[CH2:6]1.[Li+].[OH-]>CO.O>[CH:26]1[C:14]2[CH2:13][C:12]3([CH2:27][CH2:28][CH:10]([N:7]4[CH2:8][CH2:9][CH:5]([CH2:4][... | 2 |
CS(=O)(=O)Cl.C(C)(C)(C)NC(CN(C)C=1C2=C(N=C(N1)C1=NC=CC(=C1)OCCO)CCC2)=O>O.ClCCl.CCN(CC)CC>CS(=O)(=O)OCCOC1=CC(=NC=C1)C=1N=C(C2=C(N1)CCC2)N(C)CC(NC(C)(C)C)=O | 3 |
[C:1]([NH:4][CH2:5][CH2:6][N:7]1[C:11]([CH3:12])=[CH:10][CH:9]=[C:8]1[CH3:13])(=[O:3])[CH3:2].S(=O)(=O)(O)O.[N+:19]([O-])([O-:21])=[O:20].[K+]>>[C:1]([NH:4][CH2:5][CH2:6][N:7]1[C:8]([CH3:13])=[CH:9][C:10]([N+:19]([O-:21])=[O:20])=[C:11]1[CH3:12])(=[O:3])[CH3:2] | 1 |
ICC#N.C(C)[C@H]1N(C[C@@H](N(C1)C=1C=2C(N(C(C1)=O)C)=CNN2)CC)C(=O)OC(C)(C)C>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>C(#N)CN1N=C2C(N(C(C=C2N2C[C@H](N(C[C@@H]2CC)C(=O)OC(C)(C)C)CC)=O)C)=C1 | 3 |
C1(CCCC1)CCC(=O)Cl.COC1=CC=CC=2[C@H]3CCN[C@H]3CCC21>O.ClCCl.CCN(CC)CC>C1(CCCC1)CCC(=O)N1CC[C@@H]2C3=C(CC[C@H]12)C(=CC=C3)OC | 3 |
[C:1](N1C=CN=C1)(N1C=CN=C1)=[O:2].[CH3:13][N:14]([CH3:19])[CH2:15][CH2:16][CH2:17][NH2:18].[C:20]1([N:26]2[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]2)[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1>O1CCCC1>[CH3:13][N:14]([CH3:19])[CH2:15][CH2:16][CH2:17][NH:18][C:1]([N:29]1[CH2:30][CH2:31][N:26]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:... | 1 |
C1(=C(C=CC=C1)NC(=S)N)C1=CC=CC=C1>O.[OH-].[K+].O.O.O.C(C)(=O)[O-].[Pb+2].C(C)(=O)[O-]>C1(=C(C=CC=C1)NC#N)C1=CC=CC=C1 | 3 |
[OH:1][CH2:2][CH2:3][O:4][C:5]1[CH:11]=[CH:10][C:8]([NH2:9])=[C:7]([CH3:12])[CH:6]=1.C(O[C:16]1[O:17][CH2:18][C:19](=[O:26])[C:20]=1[C:21]([O:23][CH2:24][CH3:25])=[O:22])C>C(O)C>[OH:1][CH2:2][CH2:3][O:4][C:5]1[CH:11]=[CH:10][C:8]([NH:9][C:16]2[O:17][CH2:18][C:19](=[O:26])[C:20]=2[C:21]([O:23][CH2:24][CH3:25])=[O:22])=[... | 1 |
COC1C=CC(C[NH:8][CH2:9][CH2:10][CH:11]([CH2:24][CH2:25][NH:26]CC2C=CC(OC)=CC=2)[CH2:12][CH2:13][NH:14]CC2C=CC(OC)=CC=2)=CC=1>CO.[OH-].[OH-].[Pd+2]>[NH2:8][CH2:9][CH2:10][CH:11]([CH2:24][CH2:25][NH2:26])[CH2:12][CH2:13][NH2:14] | 1 |
ClC1=C(C=C(OC2=NC=C(C=C2C)[N+](=O)[O-])C=C1)C(F)(F)F>>ClC1=C(C=C(OC2=C(C=C(C=N2)N)C)C=C1)C(F)(F)F | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C@H:8]2[C@@H:12]([C:13]3[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=3)[N:11]([C:20](Cl)=[O:21])[C:10]([C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=3[O:29][CH2:30][CH3:31])=[N:9]2)=[CH:4][CH:3]=1.C(N(CC)CC)C.[NH:39]1[CH2:44][CH2:43][NH:42][CH2:41][C:40]1=[O:45].C(OCC)(=O)C>C(Cl)Cl>[Cl:1]... | 1 |
CN1N=C(C=C1)NC1=NC=NC2=CC=C(C=C12)O.ClC1=C(C(=O)N(C)CCN(C)C)C=CN=C1F>CC(C)(C)[O-].[K+].CN(C(C)=O)C>ClC1=C(C(=O)N(C)CCN(C)C)C=CN=C1OC=1C=C2C(=NC=NC2=CC1)NC1=NN(C=C1)C | 3 |
BrCC1=CC=C(C=O)C=C1.COC(CC=1C(=NNC1C)C)=O>>COC(CC=1C(=NN(C1C)CC1=CC=C(C=C1)C=O)C)=O | 5 |
[H-].[Na+].COP([CH2:9][C:10](=[O:16])[CH2:11][CH2:12][CH2:13][CH2:14][CH3:15])(=O)OC.[CH3:17][C:18]1[S:19][C:20]([CH:33]=O)=[C:21]([CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][C:29]([O:31][CH3:32])=[O:30])[N:22]=1.C(CCCCCCC1N=CSC=1/C=C/C(=O)CCCCC)(OC)=O>COCCOC.O>[CH3:17][C:18]1[S:19][C:20](/[CH:33]=[CH:9]/[C:10](=[... | 1 |
[O-2:1].[Al+3:2].[O-2:3].[O-2:4].[Al+3].C1C(Cl)=CC2[NH:13]C(SC=2C=1)=S>>[O-2:1].[Al+3:2].[O-2:1].[O-2:1].[Al+3:2].[N+:13]([O-:4])([O-:3])=[O:1].[Al+3:2].[N+:13]([O-:4])([O-:3])=[O:1].[N+:13]([O-:4])([O-:3])=[O:1] | 2 |
C1(CCCCC1)S.BrC=1C(=C(C(=O)OC)C=C(C1)Cl)C>>ClC=1C=C(C(=C(C(=O)OC)C1)C)SC1CCCCC1 | 5 |
[Zn:1].[OH:2][S:3]([C:6]([F:9])([F:8])[F:7])(=[O:5])=[O:4]>O>[O-:5][S:3]([C:6]([F:9])([F:8])[F:7])(=[O:4])=[O:2].[Zn+2:1].[O-:5][S:3]([C:6]([F:9])([F:8])[F:7])(=[O:4])=[O:2] | 1 |
C[Si]([N-][Si](C)(C)C)(C)C.[K+].[CH3:11][O:12][C:13]([C:15]1([NH:22][C:23](=[O:42])[C:24]2[CH:29]=[CH:28][C:27]([O:30][CH3:31])=[C:26]([O:32][CH2:33][CH2:34][C:35]3[CH:36]=[C:37]([CH3:41])[CH:38]=[CH:39][CH:40]=3)[CH:25]=2)[CH2:20][CH2:19][C:18](=O)[CH2:17][CH2:16]1)=[O:14].[CH3:43]O.P([O-])(O)(O)=O.[Na+]>[Br-].C[P+](C... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5](Br)=[CH:4][CH:3]=1.[C:9]([O-])(=O)[CH3:10].[Na+]>[Pd].CN(C=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([CH:9]=[CH2:10])=[CH:4][CH:3]=1 | 1 |
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