smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
O.[OH-].[Li+].[CH:4]([C:7]1[S:8][C:9]([CH3:16])=[C:10]([C:12]([O:14]C)=[O:13])[N:11]=1)([CH3:6])[CH3:5]>O.CO>[CH:4]([C:7]1[S:8][C:9]([CH3:16])=[C:10]([C:12]([OH:14])=[O:13])[N:11]=1)([CH3:6])[CH3:5] | 1 |
C(C1=CC=CC=C1)Br.S(C#N)\C=C/C(=O)O>CC#N.O.C1CCC2=NCCCN2CC1>S(C#N)\C=C/C(=O)OCC1=CC=CC=C1 | 3 |
[F:1][C:2]([F:13])([F:12])[C:3]1[CH:11]=[C:10]2[C:6]([CH:7]=[CH:8][NH:9]2)=[CH:5][CH:4]=1.[H-].[Na+].Br[CH2:17][C:18]([O:20][CH3:21])=[O:19]>CN(C=O)C>[F:13][C:2]([F:1])([F:12])[C:3]1[CH:11]=[C:10]2[C:6]([CH:7]=[CH:8][N:9]2[CH2:17][C:18]([O:20][CH3:21])=[O:19])=[CH:5][CH:4]=1 | 1 |
C[O:2][C:3](=[O:42])[C@@H:4]([NH:8][C:9](=[O:41])[C:10]1[CH:15]=[CH:14][C:13]([C:16]2[CH:21]=[CH:20][C:19]([NH:22][C:23]([C:25]3[N:26]=[C:27]([C:34]4[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=4)[O:28][C:29]=3[C:30]([F:33])([F:32])[F:31])=[O:24])=[CH:18][N:17]=2)=[C:12]([Cl:40])[CH:11]=1)[CH:5]([CH3:7])[CH3:6].CO.O.O.[OH-].[... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:10](I)=[N:9][N:8]([CH2:12][O:13][CH2:14][CH2:15][Si:16]([CH3:19])([CH3:18])[CH3:17])[C:5]2=[N:6][CH:7]=1.[CH3:20][O:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=1B(O)O.C(=O)([O-])[O-].[Na+].[Na+].C(=O)(O)[O-].[Na+]>C(#N)C.ClCCl>[Br:1][C:2]1[CH:3]=[C:4]2[C:10]([C:23]3[CH:24]=[CH:25][CH:26]=... | 1 |
BrC=1C=CC2=C(N=C(S2)N)C1F>C1CCCO1.N(=O)OCCC(C)C>BrC=1C=CC2=C(N=CS2)C1F | 3 |
FC(C1=CC=C(C=C1)C#CC(=O)O)(F)F.C(C)OC=1C=C(C=2N(C1)N=CC2C#N)C=2C=NC(=CC2)N2CCNCC2>O.C1(=CC=NC=C1)N(C)C.ClCCl.C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C>C(C)OC=1C=C(C=2N(C1)N=CC2C#N)C=2C=NC(=CC2)N2CCN(CC2)C(C#CC2=CC=C(C=C2)C(F)(F)F)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[CH:10]=[C:9]([C:11]([OH:13])=O)[NH:8][C:5]2=[CH:6][N:7]=1.[Cl:14][C:15]1[CH:25]=[CH:24][CH:23]=[C:22]([F:26])[C:16]=1[CH2:17][S:18][CH2:19][CH2:20][NH2:21]>>[Cl:14][C:15]1[CH:25]=[CH:24][CH:23]=[C:22]([F:26])[C:16]=1[CH:17]=[SH:18][CH2:19][CH2:20][NH:21][C:11]([C:9]1[NH:8][C:5]2=[CH:6][N:7]=[C... | 1 |
C(C)(C)(C)OC(NCC1=CC(=C(C=C1)OCC(NC)=O)C1CCN(CC1)C(=O)C1=CN(C2=C(C=CC=C12)C)CCOC)=O>>Cl.NCC1=CC(=C(OCC(=O)NC)C=C1)C1CCN(CC1)C(=O)C1=CN(C2=C(C=CC=C12)C)CCOC | 5 |
ClC=1C=C(C(=C(C(=O)OC)C1)C)OC1CCN(CC1)C1=NC=NC=C1>>ClC=1C=C(C(=C(C(=O)O)C1)C)OC1CCN(CC1)C1=NC=NC=C1 | 5 |
[CH3:1][C@:2]12[CH2:14][CH2:13][NH:12][C@H:11]1[C:10]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:4][C@H:3]2[C:15]1[CH:19]=[CH:18][S:17][CH:16]=1.[C:20]([NH:28][C@@H:29]1[CH2:34][CH2:33][CH2:32][CH2:31][C@@H:30]1[C:35](O)=[O:36])(=[O:27])[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1.C(N(CC)CC)C.CCOC(OC(OCC)=O)=O.C(=O)([O-])O... | 1 |
FC1=CC(=C(C=C1)N1N=C(C(=C1)OCC)C(=O)Cl)C.FC=1C=C(N)C=CC1OC1=CC=NC2=CC(=C3C(=C12)OCCO3)OCCCN3CCOCC3>N(C)(C)C=O.O.ClCCl.CCN(CC)CC>FC1=CC(=C(C=C1)N1N=C(C(=C1)OCC)C(=O)NC1=CC(=C(C=C1)OC1=CC=NC2=CC(=C3C(=C12)OCCO3)OCCCN3CCOCC3)F)C | 3 |
[Br: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.[H-].[Na+].[N+:14]([C:17]1[CH:22]=[CH:21][C:20]([S:23](Cl)(=[O:25])=[O:24])=[CH:19][CH:18]=1)([O-:16])=[O:15]>CN(C=O)C>[Br:1][C:2]1[CH:10]=[C:9]([F:11])[CH:8]=[C:7]2[C:3]=1[CH:4]=[CH:5][N:6]2[S:23]([C:20]1[CH:19]=[CH:18][C:17]([N+:14]([O-:16])=[O... | 1 |
O[C@@H]1[C@H](NC=2C=3N(C=C(C2C1=O)COC)C(=C(N3)C)C)C3=CC=CC=C3>CO[H].[Na+].[BH4-]>O[C@@H]1[C@@H]([C@H](NC=2C=3N(C=C(C12)COC)C(=C(N3)C)C)C3=CC=CC=C3)O | 3 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[O:8][C:7](=[O:12])[CH:6]=[CH:5]2.[H-].[Na+].[CH3:15][C:16]([CH3:20])=[CH:17][CH2:18]Br>CN(C)C=O>[CH3:15][C:16]([CH3:20])=[CH:17][CH2:18][O:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[O:8][C:7](=[O:12])[CH:6]=[CH:5]2 | 1 |
Cl[C:2]1[CH:7]=[C:6]([O:8][C:9]2[CH:10]=[C:11]3[C:16](=[CH:17][CH:18]=2)[N:15]=[CH:14][CH:13]=[CH:12]3)[N:5]=[C:4]([NH2:19])[N:3]=1>C1COCC1.[Pd]>[NH:15]1[C:16]2[C:11](=[CH:10][C:9]([O:8][C:6]3[CH:7]=[CH:2][N:3]=[C:4]([NH2:19])[N:5]=3)=[CH:18][CH:17]=2)[CH2:12][CH2:13][CH2:14]1 | 1 |
C(C)(C)(C)C=1C=C(C=C(C1O)C(C)(C)C)CC#N>>NCCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C | 5 |
C(=O)(OC(C)(C)C)N1[C@H](C(=O)O)CCC1.N[C@@H](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)OC>ClCCl.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>C(C1=CC=CC=C1)OC(=O)NCCCC[C@@H](C(=O)OC)NC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C | 3 |
CC1=CC=C(C=C1)B(O)O.BrC1=C(C=CC(=C1)Cl)O>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>ClC1=CC(=C(C=C1)O)C1=CC=C(C=C1)C | 3 |
[NH:1]([CH2:3][C:4](OC)=O)[CH3:2].Cl[C:9](=[CH2:14])[C:10]([O:12][CH3:13])=[O:11].[Na].[OH:16]P(O)(O)=O>CO.O>[OH:16][C:14]1[CH:4]=[CH:3][N:1]([CH3:2])[C:9]=1[C:10]([O:12][CH3:13])=[O:11] | 1 |
C(C)(C)(C)OC(=O)N1C[C@@H]2N(CC3=C(C=CC=C23)C(F)(F)F)CC1>Cl>Cl.Cl.FC(C1=C2CN3[C@H](C2=CC=C1)CNCC3)(F)F | 3 |
[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7]([C:11]([NH2:13])=[O:12])=[CH:8][CH:9]=2)[C:4]([CH2:14][CH2:15][CH2:16][CH2:17][N:18]2[CH2:23][CH2:22][C:21](O)([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[CH2:20][CH2:19]2)=[CH:3]1>Cl>[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7]([C:11]([NH2:13])=[O:12])=[CH:8][CH:9]=2)[C:4]([CH2:14]... | 1 |
Br[C:2]1[S:3][C:4]2[CH:10]=[C:9]([CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[CH:8]=[CH:7][C:5]=2[N:6]=1.[Li]CCCC.[Si:24]([O:31][CH2:32]/[C:33](=[N:35]/[S:36]([C:38]([CH3:41])([CH3:40])[CH3:39])=[O:37])/[CH3:34])([C:27]([CH3:30])([CH3:29])[CH3:28])([CH3:26])[CH3:25].C[Al](C)C.[NH4+].[Cl-]>C1(C)C=CC... | 1 |
[C:1]1([N:7]2[C:11](=[O:12])[CH2:10][C:9]([CH3:13])=[N:8]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:14]([N:16]([CH2:19][CH3:20])[CH2:17][CH3:18])[CH3:15].[Cl:21][C:22]1[CH:27]=[CH:26][C:25]([Cl:28])=[CH:24][C:23]=1[N:29]=[C:30]=[O:31]>C1C=CC=CC=1>[CH3:11][O-:12].[CH2:14]([NH+:16]([CH2:19][CH3:20])[CH2:17][CH3:18])[CH3:1... | 1 |
S1C=C(C=C1)B(O)O.BrC1=C2C=CN(C2=CC=C1)C1=NC(=NC=C1)NC1CCC(CC1)C(=O)N1CCC(CC1)O>C1(=CC=CC=C1)C.CCO[H].C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CO.[OH-].[NH4+].OC1CCN(CC1)C(=O)C1CCC(CC1)NC1=NC=CC(=N1)... | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:26]=[CH:25][C:12]3[CH2:13][CH2:14][N:15](C(OC(C)(C)C)=O)[CH2:16][CH2:17][C:11]=3[CH:10]=2)=[C:5]([O:27][CH2:28][C:29]2[CH:34]=[C:33]([CH3:35])[CH:32]=[CH:31][N:30]=2)[CH:4]=1.Cl>O1CCOCC1>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:26]=[CH:25][C:12]3[CH2:13][CH2:14][NH:1... | 1 |
C(=O)=O.C(C1=CC=CC=C1)OC1=C(C=CC=2N(C(=NC21)C)COC)Br>>CN(C(=O)C1=CC2=C(N=C(N2COC)C)C(=C1)OCC1=CC=CC=C1)C | 5 |
C(C)(=O)OC(C)=O.OCCCNC(=O)NC1=C(C(=NS1)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)N>c1ccncc1>C(C)(=O)OCCCNC(=O)NC1=C(C(=NS1)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)N | 3 |
CI.C(C)(C)(C)OC(C(=O)OCC)C1=C(SC(=C1C1=CCC(CC1)(C)C)C=1CNC(C1)=O)C>C1CCCO1.[H-].[Na+]>C(C)(C)(C)OC(C(=O)OCC)C1=C(SC(=C1C1=CCC(CC1)(C)C)C=1CN(C(C1)=O)C)C | 3 |
C(C1=CC=CC=C1)(=O)C=1C=NC(=NC1)N1CCN(CC1)C(=O)OC(C)(C)C>C1(=CC=CC=C1)C.C[Al](C)C>C1(=CC=CC=C1)C(C)(C)C=1C=NC(=NC1)N1CCNCC1 | 3 |
NC=1C(=NC(=CC1NC)Cl)C#N.CC1(OB(OC1(C)C)C1=CC(=C(OCCC2CCN(CC2)C(=O)OC(C)(C)C)C=C1)C(F)(F)F)C>>NC=1C(=CC(=NC1C#N)C1=CC(=C(OCCC2CCN(CC2)C(=O)OC(C)(C)C)C=C1)C(F)(F)F)NC | 5 |
[CH3:1][N:2]([CH2:4][CH2:5][CH2:6][C:7]1([C:18]2[CH:19]=[CH:20][C:21]([F:24])=[CH:22][CH:23]=2)[O:15][CH2:14][C:13]2[CH:12]=[C:11]([C:16]#[N:17])[CH:10]=[CH:9][C:8]1=2)[CH3:3].Br.[OH-].[Na+]>O.C1(C)C=CC=CC=1>[CH3:1][N:2]([CH2:4][CH2:5][CH2:6][C:7]1([C:18]2[CH:23]=[CH:22][C:21]([F:24])=[CH:20][CH:19]=2)[O:15][CH2:14][C:... | 2 |
[NH2:1][C:2]1[C:3]([C:30]([O:32]CC)=O)=[N:4][C:5]([NH:17][C@@H:18]2[CH2:22][CH2:21][N:20](C(OC(C)(C)C)=O)[CH2:19]2)=[N:6][C:7]=1[NH:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[O:15][CH3:16].C(OC([N:42]1CC[C@@H](NC2N=C(C(OCC)=O)C([N+]([O-])=O)=C(NC3C=CC=CC=3OC)N=2)C1)=O)(C)(C)C.[CH2:71]([OH:73])C>[Pd]>[CH3:16][O:15][... | 1 |
[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]([C:23]2[CH:28]=[CH:27][C:26]([O:29][CH2:30][CH2:31][CH2:32][CH2:33][Cl:34])=[CH:25][CH:24]=2)=[CH:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(Cl)(Cl)[Cl:36].ClN1C(=O)CCC1=O>C(OCC)(=O)C.CCCCCC>[CH2:1]([O:8]... | 1 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH:10]=[CH:11][CH:12]=1)[CH2:7][CH2:8]O)([O-:3])=[O:2].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[C:32]1(=[O:42])[NH:36][C:35](=[O:37])[C:34]2=[CH:38][CH:39]=[CH:40][CH:41]=[C:33]12.N(C(OCC)=O)=NC(OCC)=O>O1CCCC1>[N+:1]([C:4]1[CH:5]=[C:6]([CH:10]=[CH:11][CH:12]=1)[CH2:7][CH2:8][N:36]1[C:35](=[O:3... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[C:9]([CH2:27][C:28]([OH:30])=O)=[C:10]([C:13]2[CH:18]=[CH:17][C:16]([C:19]([NH:21][CH:22]([CH2:25][CH3:26])[CH2:23][CH3:24])=[O:20])=[CH:15][CH:14]=2)[S:11][CH:12]=1.Cl.[N:32]1([C:37]([NH2:39])=[NH:38])[CH:36]=[CH:35][CH:34]=[N:33]1.C(N(C(C)C)CC)(C)C>C(Cl)Cl>[Cl:1][C:... | 1 |
[CH3:1][N:2]1[CH:6]=[CH:5][C:4]([C:7](=[O:9])[CH3:8])=[N:3]1.CO>CCOC(C)=O>[CH3:8][C@H:7]([C:4]1[CH:5]=[CH:6][N:2]([CH3:1])[N:3]=1)[OH:9] | 2 |
C(CCC)C1=CC=C(C=C1)C#CC1=CC=C(C(=O)OC)C=C1>>[Na+].C(CCC)C1=CC=C(C=C1)C#CC1=CC=C(C(=O)[O-])C=C1 | 5 |
C(CCC)C1=CC=C(C=C1)B(O)O.BrC1=CC=C(S1)CO>C1(=CC=CC=C1)C.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(CCC)C1=CC=C(C=C1)C1=CC=C(S1)CO | 3 |
[N:1]1([CH2:10][C:11]2[CH:19]=[CH:18][C:14]([C:15]([OH:17])=O)=[CH:13][CH:12]=2)[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[CH:2]1.C(Cl)CCl.C1C=CC2N(O)N=NC=2C=1.CCN(C(C)C)C(C)C.Cl.[CH3:44][O:45][C:46](=[O:51])[C@H:47]([CH2:49][OH:50])[NH2:48]>CN(C=O)C>[N:1]1([CH2:10][C:11]2[CH:12]=[CH:13][C:14]([C:15]([NH:48][C@H:47]... | 1 |
C(C)I.BrC=1C=C(C=NC1)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC=1C=NC=C(C1)OCC | 3 |
BrC1=CC=C(C=C1)O>O.C1CCCO1.[H-].[Na+].[OH-].[Li+]>BrC1=CC=C(O[C@@H]2CO[C@@H]3[C@H]2OC[C@H]3O)C=C1 | 3 |
[H-].[H-].[H-].[H-].[Li+].[Al+3].C([O:9][C:10](=O)[C:11]1[CH:16]=[CH:15][C:14]([NH2:17])=[CH:13][C:12]=1[CH2:18][CH3:19])C>C1COCC1>[NH2:17][C:14]1[CH:15]=[CH:16][C:11]([CH2:10][OH:9])=[C:12]([CH2:18][CH3:19])[CH:13]=1 | 2 |
C1(CC1)C=1C=C2C(=NC1N(S(=O)(=O)C)CCCCC(C(=O)OCC)S(=O)(=O)C)OC(=C2C(NC)=O)C2=CC=C(C=C2)C>>C1(CC1)C=1C=C2C(=NC1N(S(=O)(=O)C)CCCCC(C(=O)O)S(=O)(=O)C)OC(=C2C(NC)=O)C2=CC=C(C=C2)C | 5 |
Cl.[CH2:2]([NH:9][C:10]1[C:15]([NH:16][NH2:17])=[N:14][C:13]2=[N:18][O:19][N:20]=[C:12]2[N:11]=1)[C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[C:21]1([C:27]2[O:31][C:30]([CH:32]=O)=[CH:29][CH:28]=2)[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>>[CH2:2]([NH:9][C:10]1[C:15]([NH:16][N:17]=[CH:32][C:30]2[O:31][C:27]([C:21]3[CH:22]=[... | 2 |
BrCCCCCCCC.C(C=C)N1C=NC=C1>>[Br-].C(CCCCCCC)[N+]1=CN(C=C1)CC=C | 5 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)SC[C@H](N)C(=O)N.N([C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1[C@H](C(=O)O)CCC1)C(=O)OC(C)(C)C>>N([C@@H](CC1=CNC2=CC=CC=C12)C(=O)N1[C@H](C(=O)N[C@@H](CSC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C(=O)N)CCC1)C(=O)OC(C)(C)C | 5 |
CS(=O)(=O)Cl.ClC1=CC=2C3=C(N(C2C=C1)CC(O)C1=CC=C(C=C1)OC)CCN(CC3)C>>COC1=CC=C(C=CN2C3=C(C=4C=C(C=CC24)Cl)CCN(CC3)C)C=C1 | 5 |
C1(CC1)C(=O)Cl.NC1=NC=CC(=C1)OC1=C(C=C(C=C1)NC(=O)C=1C(N(N2C1COCC2)C2=CC=CC=C2)=O)F>CC#N.C1(=CC=NC=C1)N(C)C.c1ccncc1>C1(CC1)C(=O)NC1=NC=CC(=C1)OC1=C(C=C(C=C1)NC(=O)C=1C(N(N2C1COCC2)C2=CC=CC=C2)=O)F | 3 |
[F:1][C:2]1([F:17])[CH2:5][CH:4]([NH:6][C:7]2[N:15]=[CH:14][C:13]([F:16])=[CH:12][C:8]=2[C:9]([OH:11])=O)[CH2:3]1.CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.CCN(C(C)C)C(C)C.Cl.[CH2:49]([C:51]([NH2:56])([CH2:54][CH3:55])[C:52]#[CH:53])[CH3:50]>C(Cl)Cl>[F:17][C:2]1([F:1])[CH2:3][CH:4]([NH:6][C:7]2[N:15]=[CH:14][C:13]([F:16])=[... | 2 |
COC=1C=C(C=CC1N1C=NC(=C1)C)/C=C/C(=O)NNC(CCCC(C1=CC=CC=C1)=O)=O>>COC=1C=C(C=CC1N1C=NC(=C1)C)/C=C/C1=NN=C(O1)CC=CC(=O)C1=CC=CC=C1 | 5 |
Br[C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[NH:8][CH:9]=[CH:10][C:3]=12.[C:11]([CH2:13][C:14]1([N:25]2[CH:29]=[C:28](B3OC(C)(C)C(C)(C)O3)[CH:27]=[N:26]2)[CH2:17][N:16]([C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])[CH2:15]1)#[N:12].C(=O)([O-])[O-].[Na+].[Na+]>O1CCOCC1.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=... | 1 |
FC(C1=CC=C(C=C1)I)(F)F.O=C1NC2=C(CCC1NC(OC(C)(C)C)=O)C=CC=C2>[Cu]I.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.N[C@H]1CCCC[C@@H]1N>C(C)(C)(C)OC(NC1CCC2=C(N(C1=O)C1=CC=C(C=C1)C(F)(F)F)C=CC=C2)=O | 3 |
C(OC(=O)CCC1C(C)=CC(C2N=C(C3SC(C=O)=C(C)C=3)ON=2)=CC=1CC)C.C(NC)(C)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(O)=O.C([O:54][C:55](=[O:84])[CH2:56][CH2:57][C:58]1[C:63]([CH3:64])=[CH:62][C:61]([C:65]2[N:69]=[C:68]([C:70]3[S:71][C:72]([CH2:76][N:77]([CH:79]([CH3:81])[CH3:80])[CH3:78])=[C:73]([CH3:75])[CH:74]=3)[O:67][N:66]... | 1 |
[N+](=O)([O-])C1=CC=C(C=C1)O.ClC=1C(=C(C=CC1C#N)NC(=O)N1[C@@H]([C@H](CC1)O)C(=O)O)C>>ClC1=C(C#N)C=CC(=C1C)N1C(N2[C@H](C1=O)[C@H](CC2)O)=O | 5 |
C(P1(=O)OP(CCC)(=O)OP(CCC)(=O)O1)CC.[CH2:19]([O:21][C:22]1[CH:31]=[C:30]2[C:25]([C:26]([C:55]([OH:57])=O)=[C:27]([CH2:42][N:43]3[CH2:48][CH2:47][CH:46]([N:49]4[CH2:54][CH2:53][O:52][CH2:51][CH2:50]4)[CH2:45][CH2:44]3)[C:28]([C:32]3[CH:37]=[CH:36][CH:35]=[C:34]([C:38]([F:41])([F:40])[F:39])[CH:33]=3)=[N:29]2)=[CH:24][C:... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[C:4](Cl)[N:3]=1.[NH3:12]>C(O)C>[NH2:12][C:4]1[N:3]=[C:2]([Cl:1])[CH:7]=[CH:6][C:5]=1[N+:8]([O-:10])=[O:9] | 1 |
NC1=C(C(=CC(=C1)Cl)Cl)S(=O)(=O)Cl.CC1=C(C=CC(=C1)C)NC[C@H](CC)N>>NC1=C(C(=CC(=C1)Cl)Cl)S(=O)(=O)N[C@@H](CC)CNC1=C(C=C(C=C1)C)C | 5 |
CCN(CC)CCOC(=O)C1(CCCCC1)CCC(C)C.OC1(CCC2=CN(C=3C(=CC(=C1C23)C)C)S(=O)(=O)C2=CC=C(C)C=C2)C2=NC3=C(N2)C=CC(=C3)C#N>CCO[H].[OH-].[K+]>OC1(CCC2=CNC=3C(=CC(=C1C23)C)C)C2=NC3=C(N2)C=CC(=C3)C#N | 3 |
OC=1C=C(C(=O)OC)C=CC1.ClC[C@@H]1OC(OC1)(C)C>N(C)(C)C=O.Cl.C([O-])([O-])=O.[K+].[K+]>CC1(OC[C@@H](O1)COC=1C=C(C(=O)OC)C=CC1)C | 3 |
BrCCCC(=O)OCC.OC=1C=C(C=CC1)C(CCC)=O>>C(CCC)(=O)C=1C=C(C=CC1)OCCCC(=O)OCC | 5 |
C(C1=CC=CC=C1)N1C([C@@H](NC(C1)=O)CC(C)C)=O>C1CCCO1.CO[H].[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(C1=CC=CC=C1)N1C[C@@H](NCC1)CC(C)C | 3 |
ClC1=C(C=CC=C1)C1=NOC(=C1)C1=CC=C(C=C1)OC>>BrC=1C(=NOC1C1=CC=C(C=C1)OC)C1=C(C=CC=C1)Cl | 5 |
[NH2:1][C:2]1[C:7]2[O:8][C@@H:9]([CH2:12][O:13][S:14]([C:17]3[CH:22]=[CH:21][C:20]([CH3:23])=[CH:19][CH:18]=3)(=[O:16])=[O:15])[CH2:10][O:11][C:6]=2[CH:5]=[CH:4][C:3]=1[N+:24]([O-:26])=[O:25].[CH:27](N(CC)C(C)C)(C)C.FC(F)(F)C(OC(=O)C(F)(F)F)=O.FC(F)(F)C(N)=O.S(C1C=CC(C)=CC=1)(OC)(=O)=O.C(=O)([O-])[O-].[K+].[K+]>C(Cl)Cl... | 1 |
Cl.CN.FC1=C(C(=O)O)C=CC=C1[N+](=O)[O-]>CCO[H].Cl.C(C)(C)N(C(C)C)CC>CNC1=C(C(=O)O)C=CC=C1[N+](=O)[O-] | 3 |
[Si]([O:8][C:9]1[CH:14]=[CH:13][C:12](/[CH:15]=[CH:16]/[C:17](=[O:27])[C:18]([CH3:26])([CH3:25])[C:19](=[O:24])[C:20]([CH3:23])([CH3:22])[CH3:21])=[CH:11][C:10]=1[O:28][CH3:29])(C(C)(C)C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.[F-]>C1COCC1>[OH:8][C:9]1[CH:14]=[CH:13][C:12](/[CH:15]=[CH:16]/[C:17](=[O:27])[C:18]([CH3:26])([CH3:25... | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]1[CH2:13][CH2:12][N:11]([CH:14]2[CH2:18][CH2:17][N:16]([C:19](=[O:32])[CH2:20][NH:21][C:22](=[O:31])[C:23]3[CH:28]=[CH:27][C:26]([Cl:29])=[C:25]([Cl:30])[CH:24]=3)[CH2:15]2)[CH2:10][CH2:9]1.C(N(CC)CC)C.[CH3:40][S:41](Cl)(=[O:43])=[O:42]>C(Cl)Cl>[Cl:30][C:25]1[CH:24]=[... | 1 |
C(C)(=O)OC(C)C=1C=CC2=C(C(C(=CO2)C#N)=O)C1>Cl.[OH-].[Na+]>OC(C)C=1C=CC2=C(C(C(=CO2)C#N)=O)C1 | 3 |
[NH2:1][CH2:2][C:3]1[CH:4]=[C:5]([CH2:11][CH:12]([O:18][CH:19]([CH3:21])[CH3:20])[C:13]([O:15][CH2:16][CH3:17])=[O:14])[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].[Cl:22][C:23]1[CH:31]=[CH:30][C:26]([C:27](O)=[O:28])=[C:25]([F:32])[CH:24]=1>>[Cl:22][C:23]1[CH:31]=[CH:30][C:26]([C:27]([NH:1][CH2:2][C:3]2[CH:4]=[C:5]([CH2:11][CH:1... | 1 |
Br[C:2]1[CH:20]=[CH:19][C:5]([CH2:6][N:7]2[CH2:12][CH2:11][O:10][CH:9]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)[CH2:8]2)=[CH:4][CH:3]=1.B1(B2OC(C)(C)C(C)(C)O2)OC(C)(C)C(C)(C)O1.C([O-])(=O)C.[K+].C(=O)(O)[O-].[Na+].Br[C:50]1[CH:51]=[C:52]([CH3:57])[CH:53]=[CH:54][C:55]=1[Cl:56]>CN(C=O)C.C1C=CC([P]([Pd]([P](C2C=CC... | 1 |
BrCC1=CC=C(C=C1)CC(=O)OC.C(C)C1=NC=2C(=NC(=CC2C)C)N1>N(C)(C)C=O.[H-].[Na+]>COC(CC1=CC=C(C=C1)CN1C(=NC=2C1=NC(=CC2C)C)CC)=O | 3 |
[NH2:1][C:2]1[N:7]=[C:6]([NH2:8])[CH:5]=[C:4]([OH:9])[N:3]=1.[C:10]([O-])(=O)[CH3:11].[Na+].ClCC=O>O>[NH2:1][C:2]1[N:3]=[C:4]([OH:9])[C:5]2[CH:11]=[CH:10][NH:8][C:6]=2[N:7]=1 | 2 |
C(C)(C)NC(=O)C1=CN(C2=NC=C(N=C21)C2=NN(C1=CC(=CC(=C21)F)Cl)C)COCC[Si](C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>C(C)(C)NC(=O)C1=CNC2=NC=C(N=C21)C2=NN(C1=CC(=CC(=C21)F)Cl)C | 3 |
C[C@@H]1CN(CCN1)C(=O)OC(C)(C)C>>C(C)OC(=O)N1[C@@H](CN(CC1)C(=O)OC(C)(C)C)C | 5 |
C1(CCC1)C(=O)O.NC1=C(C=C(C=C1)N1C(C=C(C=C1)OCC1=CC=C(C=C1)Cl)=O)NC>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)OC(=[N+](C)C)N(C)C>ClC1=CC=C(COC2=CC(N(C=C2)C=2C=CC3=C(N(C(=N3)C3CCC3)C)C2)=O)C=C1 | 3 |
C(C)OC(C(C1=CC(=CC=C1)C=O)(C)C)=O>>C(C)OC(C(C1=CC(=CC=C1)C#N)(C)C)=O | 5 |
C[C:2]1[C:6]([CH2:7]Cl)=[C:5]([CH2:9]Cl)[S:4][C:3]=1[C:11]([OH:13])=[O:12].[CH3:14]N.[C:16](#[N:18])C>>[CH3:16][N:18]1[CH2:7][C:6]2[CH:2]=[C:3]([C:11]([O:13][CH3:14])=[O:12])[S:4][C:5]=2[CH2:9]1 | 1 |
[Cl:1][C:2]1[C:7]([C:8]2[C:9](=[O:31])[N:10]([CH2:29][CH3:30])[C:11]3[C:16]([CH:17]=2)=[CH:15][N:14]=[C:13]([N:18](CC2C=CC(OC)=CC=2)[CH3:19])[CH:12]=3)=[CH:6][C:5]([NH:32][C:33]([NH:35][C:36]2[CH:41]=[C:40]([F:42])[CH:39]=[C:38]([Cl:43])[CH:37]=2)=[O:34])=[C:4]([F:44])[CH:3]=1.C1(OC)C=CC=CC=1>C(O)(C(F)(F)F)=O>[Cl:1][C:... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:12]([C:13]2[S:14][C:15]([C:18]3[CH:23]=[CH:22][CH:21]=[C:20]([S:24]([CH3:27])(=[O:26])=[O:25])[CH:19]=3)=[N:16][N:17]=2)=[CH:11][C:10]([C:28]([O:30]C)=[O:29])=[N:9]1.[OH-].[Li+]>C1COCC1.O>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:12]([C:13]2[S:14][C:15](... | 2 |
C(OC1=CC=C(C=C1)[N+](=O)[O-])(OC1=CC=C(C=C1)[N+](=O)[O-])=O.OCCN1CC(CCC1)N1CCC2=CN=CC3=CC=CC1=C23>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C>CNC(OCCN1CC(CCC1)N1CCC2=CN=CC3=CC=CC1=C23)=O | 3 |
C1CCCOS1(=O)=O.CC1=NC2=CC=C(C=C2C1(CCCCS(=O)(=O)[O-])C)S(=O)(=O)[O-].[Na+].[Na+]>>CC1=[N+](C2=CC=C(C=C2C1(CCCCS(=O)(=O)[O-])C)S(=O)(=O)[O-])CCCCS(=O)(=O)[O-].[Na+].[Na+] | 5 |
Br[C:2]1[C:6]2[N:7]=[C:8]([Cl:11])[N:9]=[CH:10][C:5]=2[N:4]([C:12]([C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)[CH:3]=1.[Li]CCCC.CCCCCC.[Si:42]([O:49][CH:50]1[CH2:55][CH2:54][C:53](=[O:56])[CH2:52][CH2:51]1)([C:45]([CH3:48... | 1 |
C1(=CC=CC=C1)O.ClC1=NC(=NC(=C1C=O)NC1=C(C=CC=C1)Cl)SC>CS(=O)C.[H-].[Na+]>ClC1=C(C=CC=C1)NC1=NC(=NC(=C1C=O)OC1=CC=CC=C1)SC | 3 |
C(C)C1(CCN(CC1)C1=NC=C(C=N1)C=1C=C(C2=C(N=C(S2)NC(NCC)=O)C1)COC)C(=O)OCC>>C(C)C1(CCN(CC1)C1=NC=C(C=N1)C=1C=C(C2=C(N=C(S2)NC(NCC)=O)C1)COC)C(=O)O | 5 |
[N+](=[N-])=CC(=O)OCC.ClC1=CC=C(C=C1)C(=C)F>>C(C)OC(=O)C1C(C1)(F)C1=CC=C(C=C1)Cl | 5 |
[OH:1][CH2:2][CH2:3][N:4]([CH2:20][CH2:21][OH:22])[C:5]1[C:13]([N+:14]([O-:16])=[O:15])=[CH:12][C:11]([N+:17]([O-:19])=[O:18])=[CH:10][C:6]=1[C:7]([NH2:9])=[O:8].CCN(CC)CC.[CH3:30][S:31](Cl)(=[O:33])=[O:32].C([O-])(O)=O.[Na+]>C(Cl)Cl>[CH3:30][S:31]([O:1][CH2:2][CH2:3][N:4]([CH2:20][CH2:21][O:22][S:31]([CH3:30])(=[O:33]... | 2 |
[N+:1]([C:4]1[C:5]([NH:25][C:26]2[CH:31]=[CH:30][C:29]([O:32]CC3C=CC=CC=3)=[CH:28][CH:27]=2)=[CH:6][C:7]([O:10][C:11]2[CH:12]=[C:13]([NH:17][C:18](=[O:24])[O:19][C:20]([CH3:23])([CH3:22])[CH3:21])[CH:14]=[CH:15][CH:16]=2)=[N:8][CH:9]=1)([O-])=O>CO.[Pd]>[NH2:1][C:4]1[C:5]([NH:25][C:26]2[CH:27]=[CH:28][C:29]([OH:32])=[CH... | 1 |
BrCC(=O)OC(C)(C)C.ClC=1C=C(C=CC1C(F)(F)F)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC=1C=C(OCC(=O)OC(C)(C)C)C=CC1C(F)(F)F | 3 |
[C:1]([OH:6])(=[O:5])[C:2]([CH3:4])=[O:3].[CH2:7]([Mg]Br)[CH2:8]C.Cl.O1CCC[CH2:14]1>>[OH:3][C:2]([CH3:14])([CH2:4][CH2:7][CH3:8])[C:1]([OH:6])=[O:5] | 2 |
[CH2:1]([OH:10])[CH2:2]/[CH:3]=[CH:4]\[CH2:5][CH2:6][CH2:7][CH2:8][CH3:9].[CH3:11][S:12](Cl)(=[O:14])=[O:13].C(N(CC)CC)C>>[CH3:11][S:12]([O:10][CH2:1][CH2:2]/[CH:3]=[CH:4]\[CH2:5][CH2:6][CH2:7][CH2:8][CH3:9])(=[O:14])=[O:13] | 2 |
OCCC#CC1=CC=C(C=C1)C1=NOC(C1)CC(C(=O)O)(S(=O)(=O)C)C>O.C1CCCO1.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C.CN1CCOCC1.NOC1OCCCC1>OCCC#CC1=CC=C(C=C1)C1=NOC(C1)CC(C(=O)NOC1OCCCC1)(S(=O)(=O)C)C | 3 |
[Br:1][C:2]1[CH:7]=[C:6]([N+:8]([O-])=O)[CH:5]=[C:4]([F:11])[C:3]=1[CH2:12][C:13]#[N:14].O.O.[Sn](Cl)Cl.[Sn](Cl)(Cl)(Cl)Cl.CCCCCC.C(OCC)(=O)C>C(O)C>[NH2:8][C:6]1[CH:5]=[C:4]([F:11])[C:3]([CH2:12][C:13]#[N:14])=[C:2]([Br:1])[CH:7]=1 | 2 |
C(#N)CC(=O)N(C)C.C(=O)C1=CC=C(OC[C@@H](C(=O)NCC2=CC=C(C=C2)C)NC([C@H]([C@@H](C)O)NC(=O)C2=NOC(=C2)C)=O)C=C1>CO[H].N1CCCCC1>C(#N)C(=CC1=CC=C(OC[C@@H](C(=O)NCC2=CC=C(C=C2)C)NC([C@H]([C@@H](C)O)NC(=O)C2=NOC(=C2)C)=O)C=C1)C(=O)N(C)C | 3 |
C(C)(=O)C1=C2C(=NC=C1NC(CC1=CC=C(C(=O)OC)C=C1)=O)N(C(=C2)C2=CC=C(C=C2)CN2CCC(CC2)S(=O)(=O)C)S(=O)(=O)C2=CC=CC=C2>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>CC1=C(C(NC2=CN=C3C(=C12)C=C(N3S(=O)(=O)C3=CC=CC=C3)C3=CC=C(C=C3)CN3CCC(CC3)S(=O)(=O)C)=O)C3=CC=C(C(=O)OC)C=C3 | 3 |
BrC1=CC=C(C=C1)C(=O)C(=O)C1=CC=C(C=C1)Br.C(CCCCCCCCCCC)OC1=C(C=C(C=C1)C=C)OCCCCCCCCCCCC>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C([O-])([O-])=O.[K+].[K+].[Cl-].[Li+].[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(CCCCCCCCCCC)OC=1C=C(C=CC1OCCCCCCCCCCCC)C=CC1=CC=C(C=C1)C(C(=O)C1=CC=C(C=C1)C=CC1=CC(=C(C=C1)OCCCCCCCCCCCC)OCCCCCCCCCCCC... | 3 |
N[C@@H](C(C)C)CO.O1C(=CC=C1)C1=NC2(C(O1)=O)CCCCC2>>O1C(=CC=C1)C(=O)NC1(CCCCC1)C(=O)N[C@@H](C(C)C)CO | 5 |
C[C:2]1[CH:7]=[CH:6][C:5](C)=[CH:4][C:3]=1[C:9]1[CH:14]=[CH:13][CH:12]=[C:11](C)[CH:10]=1.B(O)O.P([O-])([O-])([O-])=O.[K+].[K+].[K+].ClC1C=CC(C)=CC=1.[O:35]1CCOC[CH2:36]1>CC([O-])=O.CC([O-])=O.[Pd+2]>[CH2:3]([C:9]1[CH:14]=[CH:13][C:12]([O:35][CH3:36])=[CH:11][CH:10]=1)[CH2:2][CH2:7][CH2:6][CH2:5][CH3:4] | 2 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:28]=[CH:29][CH:30]=1)[O:6][C:7]1[CH:27]=[CH:26][C:10]([O:11][C:12]2[N:20]=[C:19]([CH:21]3[CH2:25][CH2:24][NH:23][CH2:22]3)[CH:18]=[CH:17][C:13]=2[C:14]([NH2:16])=[O:15])=[CH:9][CH:8]=1)#[N:2].C(N(C(C)C)C(C)C)C.[C:40](Cl)(=[O:43])[CH:41]=[CH2:42]>C(Cl)Cl>[C:40]([N:23]1[CH2:24][CH2:25][CH:21]... | 2 |
C(OC(=O)C)(=[O:3])C.[CH2:8]([N:10]1[C:15]2[N:16]=[C:17]([S:21][CH3:22])[N:18]=[C:19]([CH3:20])[C:14]=2[CH:13]=[C:12]([C:23]2[NH:27][CH:26]=[N:25][CH:24]=2)[C:11]1=N)[CH3:9]>>[CH2:8]([N:10]1[C:15]2[N:16]=[C:17]([S:21][CH3:22])[N:18]=[C:19]([CH3:20])[C:14]=2[CH:13]=[C:12]([C:23]2[NH:27][CH:26]=[N:25][CH:24]=2)[C:11]1=[O:... | 1 |
C(C)(C)(C)OC(=O)N(C[C@H]1NC(CC1)=O)CC=1C=CC(=NC1OC)C=1C(=C(C=CC1)C1=C(C(=NC=C1)C1=CC2=C(CN(CCS2(=O)=O)C(=O)OC(C)(C)C)C=C1)Cl)Cl>ClCCl.C(=O)(C(F)(F)F)O>ClC1=C(C=CC=C1C1=C(C(=NC=C1)C1=CC2=C(CNCCS2(=O)=O)C=C1)Cl)C1=CC=C(C(=N1)OC)CNC[C@@H]1CCC(N1)=O | 3 |
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