smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:11](=[O:16])[C:12]([F:15])([F:14])[F:13])=[CH:7][NH:8]2)=[CH:4][CH:3]=1.C(=O)([O-])[O-].[K+].[K+].Br[CH2:24][CH2:25][CH:26]([CH3:28])[CH3:27]>CN(C)C=O>[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:11](=[O:16])[C:12]([F:13])([F:14])[F:15])=[CH:7][N:8]2[CH2:24][CH2:25][CH:26]([CH3:28])... | 1 |
Cl[C:2]1[C:11]2[C:6](=[C:7]([O:16][CH3:17])[C:8]([O:14][CH3:15])=[C:9]([O:12][CH3:13])[CH:10]=2)[N:5]=[CH:4][C:3]=1[C:18]#[N:19].C(=O)([O-])OC.[Cl:25][C:26]1[C:32]([OH:33])=[CH:31][C:29]([NH2:30])=[C:28]([F:34])[CH:27]=1.C(OC(O)C)C.C(=O)([O-])[O-].[Na+].[Na+].[OH-].[NH4+]>CO.CC(C)=O.O>[Cl:25][C:26]1[C:32]([OH:33])=[CH:... | 1 |
[CH3:1][C:2]1[N:6]2[N:7]=[C:8]([C:11]3[CH:12]=[C:13]([NH:17][CH:18]=[O:19])[CH:14]=[CH:15][CH:16]=3)[CH:9]=[CH:10][C:5]2=[N:4][N:3]=1.[H-].[Na+].[CH3:22]N(C)C=O>>[CH3:22][N:17]([C:13]1[CH:14]=[CH:15][CH:16]=[C:11]([C:8]2[CH:9]=[CH:10][C:5]3[N:6]([C:2]([CH3:1])=[N:3][N:4]=3)[N:7]=2)[CH:12]=1)[CH:18]=[O:19] | 1 |
C1C(=O)N([I:8])C(=O)C1.[Cl:9][C:10]1[C:11]2[N:12]([C:16]([CH:19]3[CH2:22][CH:21]([CH2:23][OH:24])[CH2:20]3)=[N:17][CH:18]=2)[CH:13]=[CH:14][N:15]=1>CN(C=O)C.C(Cl)Cl>[Cl:9][C:10]1[C:11]2[N:12]([C:16]([CH:19]3[CH2:20][CH:21]([CH2:23][OH:24])[CH2:22]3)=[N:17][C:18]=2[I:8])[CH:13]=[CH:14][N:15]=1 | 1 |
Cl.[CH3:2][C:3]1[CH2:4][S:5][C@@H:6]2[CH:13]([NH:14][C:15](=[O:26])[C:16]([C:20]3[N:21]=[C:22]([NH2:25])[S:23][CH:24]=3)=[N:17][O:18][CH3:19])[C:12](=[O:27])[N:7]2[C:8]=1[C:9]([OH:11])=[O:10]>C(O)C>[CH3:2][C:3]1[CH2:4][S:5][C@@H:6]2[CH:13]([NH:14][C:15](=[O:26])[C:16]([C:20]3[N:21]=[C:22]([NH2:25])[S:23][CH:24]=3)=[N:1... | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:9]=[C:10]([C:19](OC)=O)[C:11](=[O:18])[N:12]([CH2:14][CH:15]([CH3:17])[CH3:16])[N:13]=2)=[CH:4][C:3]=1[CH3:23].FC1C=CC(C2C=C(COS(C)(=O)=O)[C:34](=O)[N:35](CC(C)C)N=2)=CC=1C>>[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:9]=[C:10]([CH2:19][NH:35][CH3:34])[C:11](=[O:18])[N:12]([CH2:14][C... | 1 |
C(#C)[C@H]1CN(CCC1)C(=O)OC(C)(C)C.N(=[N+]=[N-])C=1C=C2C(=NN(C2=CC1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=NC=C1>>N1=CC=C(C=C1)C1=NN(C2=CC=C(C=C12)N1N=NC(=C1)[C@H]1CN(CCC1)C(=O)OC(C)(C)C)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 5 |
O=S1(C2=C(OC3(CN1CC1=C(C=CC(=N1)C(CC(=O)OCC)C1=C(C=4N(C=C1)C(=NN4)C(F)(F)F)C)C)CC3)N=CC=C2)=O>C1CCCO1.CCO[H].Cl.[OH-].[Na+].C(C)(=O)OCC>O=S1(C2=C(OC3(CN1CC1=C(C=CC(=N1)C(CC(=O)O)C1=C(C=4N(C=C1)C(=NN4)C(F)(F)F)C)C)CC3)N=CC=C2)=O | 3 |
C(C)OCC.C(C)OC(C(C)(C)OC1=CC=C(C=C1)C(O)C(NC1=CC(=CC(=C1)C)C)=O)=O>>C(C)OC(C(C)(C)OC1=CC=C(C=C1)C(OCC)(C(NC1=CC(=CC(=C1)C)C)=O)Br)=O | 5 |
C(C#C)OC.C(C1=CC=CC=C1)N([C@@H]1CC[C@H](CC1)C(=O)N(C)OC)CC1=CC=CC=C1>>C(C1=CC=CC=C1)N([C@@H]1CC[C@H](CC1)C(C#CCOC)=O)CC1=CC=CC=C1 | 5 |
BrC1=CC2=C(CC(C3=C(NC2)C=CC(=C3)Cl)O)C=C1>>BrC1=CC2=C(C=CC3=C(NC2)C=CC(=C3)Cl)C=C1 | 5 |
C(CCC)OC1=C2C3=C(C(=NC2=CC=N1)C(C)(C)O)C=CC(=C3)F>>FC1=CC2=C(C(=NC=3C=CNC(C23)=O)C(C)(C)O)C=C1 | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[C:5]([N:9]2[CH2:14][CH2:13][O:12][CH2:11][CH2:10]2)[CH:4]=1.C([Li])CCC.CN(C)[CH:22]=[O:23].O>C(OCC)C>[CH:22]([C:4]1[C:5]([N:9]2[CH2:14][CH2:13][O:12][CH2:11][CH2:10]2)=[CH:6][CH:7]=[CH:8][C:3]=1[O:2][CH3:1])=[O:23] | 2 |
C(C=C)#N.ClC1=C(C=O)C=C(C=N1)CCCCC>C(C)OCC.N12CCN(CC1)CC2>ClC1=NC=C(C=C1C(C(C#N)=C)O)CCCCC | 3 |
C(N)(OC(C)(C)C)=O.[Na+].C1(=CC=CC=C1)S(=O)[O-].C(C)(C)(C)OC(=O)N1CC(CC1)C=O>>C(C)(C)(C)OC(=O)N1CC(CC1)C(NC(=O)OC(C)(C)C)S(=O)(=O)C1=CC=CC=C1 | 5 |
CI.ClC1=CC=C(CO[C@@]23CCC([C@H]4[C@]25C=2C(=C(C=CC2C[C@H]3N(CC5)CC5CC5)O)O4)=O)C=C1>O>[I-].ClC1=CC=C(CO[C@@]23CCC([C@H]4[C@]25C=2C(=C(C=CC2C[C@H]3[N@@+](CC5)(C)CC5CC5)O)O4)=O)C=C1 | 3 |
[CH2:1]([N:8]1[CH2:13][CH2:12][C:11]([C:30]([O:32][CH2:33][CH3:34])=[O:31])([N:14](C(OC(C)(C)C)=O)[NH:15]C(OC(C)(C)C)=O)[CH2:10][CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[ClH:35].CO>CO>[ClH:35].[ClH:35].[CH2:1]([N:8]1[CH2:9][CH2:10][C:11]([C:30]([O:32][CH2:33][CH3:34])=[O:31])([NH:14][NH2:15])[CH2:12][CH2:13]1)... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([CH3:13])=[C:11]([C:14](Cl)=[O:15])[CH:10]=[N:9]2)=[CH:4][CH:3]=1.[NH2:17][C:18]1[CH:19]=[CH:20][C:21]([N:26]2[CH2:31][CH2:30][CH:29]([O:32][CH2:33][CH2:34][O:35][CH3:36])[CH2:28][CH2:27]2)=[C:22]([CH:25]=1)[C:23]#[N:24]>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([CH3:13])=... | 1 |
[C:1]([CH:3]1[CH2:8][CH2:7][N:6]([C:9]([N:11]2[CH2:16][CH:15]([C:17]3[CH:22]=[CH:21][C:20]([O:23][C:24]([F:27])([F:26])[F:25])=[CH:19][CH:18]=3)[CH2:14][CH:13]([C:28]([NH2:30])=O)[CH2:12]2)=[O:10])[CH2:5][CH2:4]1)#[N:2].COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:40])=CC=1>>[C:1]([CH:3]1[CH2:8][CH2:7][N:6]([C:9]([N:11]2[... | 1 |
O[C@H](C(=O)O)CC1=CC=CC=C1>S(O)(O)(=O)=O>O[C@H](C(=O)OC)CC1=CC=CC=C1 | 3 |
O(Cl)Cl.[P+5].[CH2:5]([C:7]1[CH:8]=[C:9]([CH:13]=[CH:14][C:15]=1[N:16]([CH3:27])[C:17]1[N:22]=[CH:21][C:20]2[N:23]=[CH:24][N:25]([CH3:26])[C:19]=2[CH:18]=1)[C:10]([O-:12])=O)[CH3:6].[Na+].[C:29]([NH:32][NH2:33])(=O)[CH3:30]>>[CH2:5]([C:7]1[CH:8]=[C:9]([C:10]2[O:12][C:29]([CH3:30])=[N:32][N:33]=2)[CH:13]=[CH:14][C:15]=1... | 2 |
BrC=1SC=CN1.[Si](C)(C)(C(C)(C)C)OCC1(CC=2N(CCS1)C(=NN2)C2(CC2)C2=CC=C(C=C2)B2OC(C(O2)(C)C)(C)C)C>O.C([O-])([O-])=O.[K+].[K+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>[Si](C)(C)(C(C)(C)C)OCC1(CC=2N(CCS1)C(=NN2)C2(CC2)C2=... | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[NH:8][C:7]([C:12]([N:14]1[CH2:19][CH2:18][CH2:17][C@H:16]([CH3:20])[CH2:15]1)=[O:13])=[CH:6]2.[Mg].Cl.O>CO>[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[NH:8][CH:7]([C:12]([N:14]1[CH2:19][CH2:18][CH2:17][C@H:16]([CH3:20])[CH2:15]1)=[O:13])[CH2:6]2 | 2 |
[NH:1]([C:3]1[N:8]=[N:7][C:6]2[CH2:9][CH2:10][N:11]([C:13](=[O:18])[C:14]([CH3:17])([CH3:16])[CH3:15])[CH2:12][C:5]=2[CH:4]=1)[NH2:2]>C(C(CC)=O)C>[CH3:3][CH2:4][C:5](=[N:2][NH:1][C:3]1[N:8]=[N:7][C:6]2[CH2:9][CH2:10][N:11]([C:13](=[O:18])[C:14]([CH3:15])([CH3:17])[CH3:16])[CH2:12][C:5]=2[CH:4]=1)[CH2:6][CH3:9] | 1 |
C1(CCC1)CN(C=1C(=NN2C1SC=C2C2=C(C=C(C=C2OC)COCC)OC)OC)C2CCOCC2>>CS(=O)(=O)O.C1(CCC1)CN(C=1C(=NN2C1SC=C2C2=C(C=C(C=C2OC)COCC)OC)OC)C2CCOCC2 | 5 |
[CH3:1][C@@:2]1([CH2:20][O:21][S:22]([C:25]2[CH:30]=[CH:29][C:28]([CH3:31])=[CH:27][CH:26]=2)(=[O:24])=[O:23])[O:7][C:6]2[C:8](OS(C(F)(F)F)(=O)=O)=[CH:9][CH:10]=[CH:11][C:5]=2[O:4][CH2:3]1.[Cl:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][C:34]=1B(O)O>>[Cl:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][C:34]=1[C:8]1[C:6]2[O:7][C@... | 2 |
[CH:1]([OH:3])=O.C(OC(=O)C)(=O)C.[CH:11]([C:14]1[CH:20]=[CH:19][CH:18]=[C:17]([CH:21]([CH3:23])[CH3:22])[C:15]=1[NH2:16])([CH3:13])[CH3:12]>ClCCl>[CH:1]([NH:16][C:15]1[C:17]([CH:21]([CH3:22])[CH3:23])=[CH:18][CH:19]=[CH:20][C:14]=1[CH:11]([CH3:13])[CH3:12])=[O:3] | 1 |
[B:1]([O:3][O-:4])=[O:2].[Na+:5].[C:6]([O:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[S:16]([O-:19])(=[O:18])=[O:17])(=[O:8])[CH3:7].[Na+].O=O>O>[OH:3][OH:4].[B:1]([O:3][O-:4])=[O:2].[Na+:5].[C:6]([O:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[S:16]([O-:19])(=[O:17])=[O:18])(=[O:8])[CH3:7].[Na+:5] | 1 |
N(=[N+]=[N-])C(CC(=O)N(C)CCCCCCCCCCCC)(C)C>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(CCCCCCCCCCC)N(CCC(C)(N)C)C | 3 |
ClC1=CC=C(C2=C1N(C(=N2)OC2=C(C=C(C=C2C)Cl)Cl)CC2=CC=C(C=C2)OC)C(CC)CC>>ClC1=CC=C(C=2NC(=NC21)OC2=C(C=C(C=C2C)Cl)Cl)C(CC)CC | 5 |
[C:1]([C:5]1[NH:9][N:8]=[C:7]([C:10]([NH2:12])=[O:11])[C:6]=1[N+:13]([O-])=O)([CH3:4])([CH3:3])[CH3:2]>[Pd].C(O)C>[NH2:13][C:6]1[C:7]([C:10]([NH2:12])=[O:11])=[N:8][NH:9][C:5]=1[C:1]([CH3:4])([CH3:2])[CH3:3] | 1 |
[CH3:1][O:2][C:3]1[CH:11]=[C:10]([N:12]2[C@H:16]([CH3:17])[CH2:15][O:14][C:13]2=[O:18])[CH:9]=[CH:8][C:4]=1[C:5]([OH:7])=O.[ClH:19].[CH3:20][C:21]1[C:22]([N:28]2[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]2)=[N:23][CH:24]=[C:25]([CH3:27])[CH:26]=1>>[ClH:19].[CH3:20][C:21]1[C:22]([N:28]2[CH2:29][CH2:30][N:31]([C:5]([C:4]3[CH... | 1 |
[N+](=O)([O-])C=1C=C(N)C=CC1.CC1(COC1)C(=O)O>>CC1(COC1)C(=O)NC1=CC(=CC=C1)[N+](=O)[O-] | 5 |
C1(=CC=CC=C1)CCCCBr.OC=1C=C(C=O)C=CC1O>C([O-])([O-])=O.[K+].[K+]>C1(=CC=CC=C1)CCCCOC=1C=C(C=O)C=CC1OCCCCC1=CC=CC=C1 | 3 |
C1(=CC=CC=C1)P(C1=NC=CC=C1)C1=CC=CC=C1.C(C1=CC=CC=C1)OC(=O)N[C@H](C(=O)N[C@H](C(=O)OCC1=CC=CC=C1)CC1=CC=CC=C1)CC1=CC=CC=C1>C1CCCO1.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2.N(=NC(=O)OC(C)C)C(=O)OC(C)C>C(C1=CC=CC=C1)OC(=O)N[C@@H](CC1=CC=CC=C1)C1=NN=NN1[C@H](C(=O)OCC1=CC=CC=C1)CC1=CC=CC=C1 | 3 |
C(=O)(OC(C)(C)C)N[C@@H](C(C)C)C(=O)O.FC=1C=2C=C3N(C2C=CC1)C(OC1=C3N=C(C=C1)C=1C(=CC3=C(C(=C(O3)C3=CC=C(C=C3)F)C(=O)NC)C1)N(S(=O)(=O)C)C)CO>>C(C)(C)(C)OC(=O)N[C@H](C(=O)OCC1OC2=C(C=3N1C=1C=CC=C(C1C3)F)N=C(C=C2)C=2C(=CC3=C(C(=C(O3)C3=CC=C(C=C3)F)C(NC)=O)C2)N(S(=O)(=O)C)C)C(C)C | 5 |
[Cl:1][C:2]1[C:3]([N:10]([CH:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)[NH2:11])=[N:4][C:5]([C:8]#[N:9])=[N:6][CH:7]=1.[Br:18][CH2:19][C:20]1[CH:28]=[CH:27][C:23]([C:24](Br)=[O:25])=[CH:22][CH:21]=1.CCN(C(C)C)C(C)C>C1COCC1>[Br:18][CH2:19][C:20]1[CH:28]=[CH:27][C:23]([C:24]([NH:11][N:10]([C:3]2[C:2]([Cl:1])=[CH:7][N:6... | 2 |
[OH:1][C:2]1[C:11]([O:12][CH3:13])=[CH:10][C:9]([N+:14]([O-:16])=[O:15])=[C:8]2[C:3]=1[C:4]([CH3:17])=[CH:5][CH:6]=[N:7]2.Br[CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1.CN(P(N(C)C)(N(C)C)=O)C.C1OC1C>CCN(CC)CC>[CH3:13][O:12][C:11]1[C:2]([O:1][CH2:... | 1 |
[N+](=O)([O-])C1CC=CC=2C(C3=CC=CC=C3C(C12)=O)=O>O.S(=O)(=O)([O-])OOS(=O)(=O)[O-].[K+].[K+].C(C)(=O)[O-].[K+]>[N+](=O)([O-])C1=CC=CC=2C(C3=CC=CC=C3C(C12)=O)=O | 3 |
Cl[C:2]1[CH:7]=[CH:6][N:5]2[N:8]=[CH:9][C:10]([C:11]([O:13][CH2:14][CH3:15])=[O:12])=[C:4]2[N:3]=1.CC12CO[B-]([C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][N:26]=3)(OC1)OC2.[Li+].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[Cu](I)(I)I.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.CN(C)C=O>[N:26]1[CH:27]=[CH:28][CH:29]=[CH:30][C:25]=1[C:2]1[CH:7... | 2 |
C(C)(=O)OC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=O>CO[H].C[O-].[Na+]>OC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(CC[C@]4(C)[C@H]3CC[C@]12C)=O | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:14](=[CH:15][C:16]=1[O:17][CH3:18])[C:8]1([CH2:13][CH2:12][NH:11][CH2:10][CH2:9]1)[O:7][C:6]2=[O:19].C1O[C:23]([C:28]2[CH:33]=[CH:32][C:31]([F:34])=[CH:30][CH:29]=2)([CH:24](Cl)[CH2:25][CH3:26])[O:22]C1>>[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:14](=[CH:15][C:16]=1[O:17][CH3:18])[C:8]1([CH2:1... | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)CO.OC1=C(C=C2C(N(C=NC2=C1)COC(C(C)(C)C)=O)=O)OC>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.N(=NC(=O)OCC)C(=O)OCC>C(C)(C)(C)OC(=O)N1CCC(CC1)COC1=C(C=C2C(N(C=NC2=C1)COC(C(C)(C)C)=O)=O)OC | 3 |
COC1=CC=C(C=C1)S.BrC1=C(C=CC=C1)C=CC(=O)NCCCCO>[Cu]I.N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[Cu]>OCCCCNC(\C=C\C1=C(C=CC=C1)SC1=CC=C(C=C1)OC)=O | 3 |
N(C(OCC)=O)=NC(OCC)=O.[Br: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.[CH3:54][NH:55][CH2:56][CH2:57][CH2:58]O>C(Cl)CCl>[Br:13][C:14]1[CH:33]=[CH:32][C:17]([NH:1... | 2 |
[Cl:1][C:2]1[CH:7]=[C:6]([O:8]C)[CH:5]=[CH:4][C:3]=1[CH:10]([CH3:28])[C:11]([C:17]1[CH:18]=[CH:19][C:20]2[O:24][C:23](=[O:25])[N:22]([CH3:26])[C:21]=2[CH:27]=1)([OH:16])[C:12]([F:15])([F:14])[F:13]>C(Cl)Cl>[Cl:1][C:2]1[CH:7]=[C:6]([OH:8])[CH:5]=[CH:4][C:3]=1[CH:10]([CH3:28])[C:11]([C:17]1[CH:18]=[CH:19][C:20]2[O:24][C:... | 1 |
C(=O)C1=NC=CC=C1.C(C)P(CC)CC(=O)OC(C)(C)C>C1CCCO1.[H-].[Na+]>N1=C(C=CC=C1)/C=C/C(=O)OC(C)(C)C | 3 |
C(C1CCCO1)N.ClCCN(C1=CC2=C(OC3=C(S(C2)(=O)=O)C=C(C=C3C)C(=O)O)C(=C1)Cl)CCCl>CO[H].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>COC(=O)C=1C=C(C2=C(S(CC3=C(O2)C(=CC(=C3)N3CCN(CC3)CC3OCCC3)Cl)(=O)=O)C1)C | 3 |
CC1=NOC(=C1B(O)O)C.ClC1=CC=C2C(C=C(N(C2=N1)C1=C(C=C(C=C1)F)F)C)=O>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.O1CCOCC1.COC1=C(C(=CC=C1)OC)C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1>FC1=C(C=CC(=C1)F)N1C(=CC(C2=CC=C(N=C12)C=1C(=NOC1C)C)=O)C | 3 |
[N+](=O)([O-])C=1C(=C2C(=NC1)C=CS2)NC2CCC(CC2)=O>CC#N.C1CCCO1.ClCCl.C(CCC)[Li].C(C)(C)NC(C)C.CN(P(=O)(N(C)C)N(C)C)C.[Cl-].[NH4+].CCCCCC.CCCC(C)C.CCC(C)CC>OC1(CCC(CC1)NC1=C2C(=NC=C1[N+](=O)[O-])C=CS2)CC#N | 3 |
COC(=O)[C@@H]1CC[C@@H](CC1)NC(=O)OC(C)(C)C>>C(C)(C)(C)OC(=O)N[C@@H]1CC[C@@H](CC1)CO | 5 |
COC(C1=C(C=C(C=C1)C1=NOC(C1C(C)O)(C(F)(F)F)C1=CC(=CC(=C1)Cl)Cl)C)=O>O.C1CCCO1.O[Li].O>ClC=1C=C(C=C(C1)Cl)C1(C(C(=NO1)C1=CC(=C(C(=O)O)C=C1)C)=CC)C(F)(F)F | 3 |
[ClH:1].[CH:2]1([NH:5][C:6](=[O:21])[C@@H:7]([OH:20])[C@@H:8]([NH:12]C(OC(C)(C)C)=O)[CH2:9][CH2:10][CH3:11])[CH2:4][CH2:3]1>O1CCOCC1>[ClH:1].[CH:2]1([NH:5][C:6](=[O:21])[C@@H:7]([OH:20])[C@@H:8]([NH2:12])[CH2:9][CH2:10][CH3:11])[CH2:4][CH2:3]1 | 1 |
[F:1][CH:2]1[CH2:7][CH2:6][N:5]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][C:9]=2[N+:14]([O-])=O)[CH2:4][CH:3]1[NH:17][C:18](=[O:24])[O:19][C:20]([CH3:23])([CH3:22])[CH3:21]>C(O)C.C(OCC)(=O)C>[NH2:14][C:9]1[CH:10]=[N:11][CH:12]=[CH:13][C:8]=1[N:5]1[CH2:6][CH2:7][CH:2]([F:1])[CH:3]([NH:17][C:18](=[O:24])[O:19][C:20]([CH3:22])(... | 1 |
C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[I:20]I.N1C=CN=C1.[CH2:27]([O:34][C:35](=[O:48])[CH2:36][C@H:37]([NH:40][C:41]([O:43][C:44]([CH3:47])([CH3:46])[CH3:45])=[O:42])[CH2:38]O)[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1>C(Cl)Cl>[CH2:27]([O:34][C:35](=[O:48])[CH2:36][C@H:37]([NH:40][C:41]([O:43][C:44]([CH3:47])([CH3... | 1 |
C([O:3][C:4]([C:6]1[CH:7]=[N:8][C:9]2[C:14]([C:15]=1[NH:16][CH:17]1[CH2:22][CH2:21][CH:20]([CH3:23])[CH2:19][CH2:18]1)=[CH:13][CH:12]=[CH:11][C:10]=2[O:24][CH3:25])=O)C.[Cl:26][C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=1[N:33]=[C:34]=[O:35]>>[Cl:26][C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=1[N:33]1[C:4](=[O:3])[C:6]... | 1 |
BrC=1C=C(C(=NC1)OCCCN(C)C)NC(OC(C)(C)C)=O>N(C)(C)C=O.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+]>CN(CCCOC1=NC=C(C=C1NC(OC(C)(C)C)=O)C1=CC=2C3=C(C=NC2C=C1)N(C(C31CCC1)=O)C)C | 3 |
[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C(C)(C)(C)OC(=O)N1CC2(CCCC2)C(CC1)=O>C1CCCO1.C(C)OCC.C(CCC)[Li]>C=C1CCN(CC12CCCC2)C(=O)OC(C)(C)C | 3 |
Cl.BrC1SC2=NC(N)=CN2C=1.C(OC(N[C@H](C1C=CC=CC=1)C(N1CCC[C@H]1C(O)=O)=O)=O)(C)(C)C.[C:37]([O:41][C:42](=[O:70])[NH:43][C@@H:44]([C:64]1[CH:69]=[CH:68][CH:67]=[CH:66][CH:65]=1)[C:45]([N:47]1[CH2:51][CH2:50][CH2:49][C@H:48]1[C:52](=[O:63])[NH:53][C:54]1[N:55]=[C:56]2[N:60]([CH:61]=1)[CH:59]=[C:58]([Br:62])[S:57]2)=[O:46])... | 1 |
[CH:1]1[C:13]2[N:12]([CH2:14][C:15]#[C:16][C:17]#[C:18][CH2:19][CH2:20][CH2:21][CH2:22][OH:23])[C:11]3[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=3)[C:5]=2[CH:4]=[CH:3][CH:2]=1.C1C2[N:35]([CH2:37]C#C)[C:34]3C(=CC=CC=3)C=2C=CC=1.C([OH:46])CCCC#C.Br[O-].[Na+]>>[CH3:34][NH:35][C:37]([O:23][CH2:22][CH3:21])=[O:46].[CH:10]1[C:11]2[N:... | 1 |
C(Cl)(=O)C([Cl:4])=O.[CH3:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([CH:15]([CH2:19][CH3:20])[C:16](O)=[O:17])=[CH:11][CH:10]=1>C(Cl)Cl>[CH3:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([CH:15]([CH2:19][CH3:20])[C:16]([Cl:4])=[O:17])=[CH:11][CH:10]=1 | 1 |
C(C)OC(=O)C1=CNC=2CCCC(C2C1=O)=O.BrC=CCBr>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC=CCN1C=C(C(C=2C(CCCC12)=O)=O)C(=O)OCC | 3 |
C(C)(=O)C1=CC(=NC=C1)Cl>BrBr.C(C)(=O)O.Br>Br.BrCC(=O)C1=CC(=NC=C1)Cl | 3 |
[H-].[Na+].[CH3:3][S:4][CH2:5][CH2:6][CH2:7][OH:8].[F:9][C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([F:16])[C:11]=1[N:17]1[C:22]2[N:23]=[C:24](S(C)(=O)=O)[N:25]=[C:26]([C:27]3[CH:32]=[CH:31][C:30]([F:33])=[CH:29][C:28]=3[CH3:34])[C:21]=2[CH:20]=[CH:19][C:18]1=[O:39]>>[F:16][C:12]1[CH:13]=[CH:14][CH:15]=[C:10]([F:9])[C:11]=1[N... | 1 |
ClC1=C(C=C(N)C=C1)C(F)(F)F.NC1=CC=C(OC2=CC(=NC=C2)C(=O)N)C=C1>>ClC1=C(C=C(C=C1)NC(=O)NC1=CC=C(C=C1)OC1=CC(=NC=C1)C(N)=O)C(F)(F)F | 5 |
[N+](=O)([O-])C1=C(C=CC=C1)[Se]C#N.COC1=CC=C(C=C1)C(OC[C@]1([C@@H]([C@H]([C@@H]1COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)OC)N1C2=NC=NC(=C2N=C1)NC(C1=CC=CC=C1)=O)CO)C#C)(C1=CC=CC=C1)C1=CC=C(C=C1)OC>C1CCCO1.C(CCC)P(CCCC)CCCC>COC1=CC=C(C=C1)C(OC[C@@]1([C@H]([C@@H]([C@H]1C[Se]C1=C(C=CC=C1)[N+](=O)[O-])N1C2=NC=NC(=C2N=C1)N... | 3 |
Cl.[CH3:2][O:3][C:4]1[CH:5]=[C:6]([C:12]2[C:13]([CH3:25])([CH3:24])[C:14](=[O:23])[N:15]([CH:17]3[CH2:22][CH2:21][NH:20][CH2:19][CH2:18]3)[N:16]=2)[CH:7]=[CH:8][C:9]=1[O:10][CH3:11].[CH:26]1[C:35]2[C:30](=[CH:31][CH:32]=[CH:33][CH:34]=2)[C:29]([C:36](O)=[O:37])=[CH:28][N:27]=1>>[CH3:2][O:3][C:4]1[CH:5]=[C:6]([C:12]2[C:... | 1 |
[NH2:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[CH2:4][N:5]([C:12]1[CH:20]=[C:19]3[C:15]([CH:16]=[CH:17][N:18]3[CH3:21])=[CH:14][CH:13]=1)[C:6]2=[O:11].C(N(CC)CC)C.[C:29](Cl)(=[O:31])[CH3:30]>O1CCCC1>[CH3:21][N:18]1[C:19]2[C:15](=[CH:14][CH:13]=[C:12]([N:5]3[CH2:4][C:3]4[C:7](=[CH:8][CH:9]=[CH:10][C:2]=4[NH:1][C:29](=[... | 2 |
Br[C:2]1[N:7]=[C:6]2[N:8]([CH2:12][C:13]3[C:18]([F:19])=[CH:17][CH:16]=[C:15]([F:20])[C:14]=3[Cl:21])[CH2:9][CH2:10][NH:11][C:5]2=[N:4][CH:3]=1.B1([C:31]2[CH:36]=[CH:35][CH:34]=[C:33]([CH2:37][C:38]([NH2:40])=[O:39])[CH:32]=2)OC(C)(C)C(C)(C)O1>>[Cl:21][C:14]1[C:15]([F:20])=[CH:16][CH:17]=[C:18]([F:19])[C:13]=1[CH2:12][... | 1 |
[CH3:1][S:2][C:3]1[N:8]=[C:7]([N:9]2[CH2:14][CH2:13][O:12][C:11]3[CH:15]=[N:16][C:17]([C:19]4[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=4)=[N:18][C:10]2=3)[CH:6]=[CH:5][N:4]=1.ClC1C=C(C=CC=1)C(OO)=[O:30]>C(Cl)Cl>[CH3:1][S:2]([C:3]1[N:8]=[C:7]([N:9]2[CH2:14][CH2:13][O:12][C:11]3[CH:15]=[N:16][C:17]([C:19]4[CH:20]=[CH:21][CH:... | 2 |
Cl[C:2]1[N:3]=[C:4]([NH:18][CH3:19])[C:5]2[C:10](=[O:11])[CH2:9][CH:8]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=3)[C:6]=2[N:7]=1.[Cl:20][C:21]1[N:22]=[CH:23][N:24]([C:26]2[CH:32]=[CH:31][C:29]([NH2:30])=[CH:28][C:27]=2[O:33][CH3:34])[CH:25]=1.S(=O)(=O)(O)O>C1COCC1>[Cl:20][C:21]1[N:22]=[CH:23][N:24]([C:26]2[CH:32]=[... | 1 |
[C:1]([C:3]1[C:4](=[O:24])[N:5]([C:11]2[CH:16]=[CH:15][C:14]([C:17]([CH3:23])([CH3:22])[C:18]([O:20][CH3:21])=[O:19])=[CH:13][CH:12]=2)[CH2:6][CH2:7][C:8]=1OC)#[N:2].[N:25]#[C:26][NH2:27].[CH3:28][O-:29].[Na+].S(=O)(=O)(O)O.[OH-].[Na+]>CO>[NH2:2][C:1]1[C:3]2[C:4](=[O:24])[N:5]([C:11]3[CH:12]=[CH:13][C:14]([C:17]([CH3:2... | 2 |
C(N)(OCC)=S.CON=C(C(=O)OCC)C(CBr)=O>C(C)(=O)OCC.CN(C(C)=O)C>CON=C(C(=O)OCC)C=1NC(SC1)=O | 3 |
CC=1C=CC(=C(C1)CN1CCN(CC1)C(=O)OC(C)(C)C)N1CCOCC1>ClCCl.C(=O)(C(F)(F)F)O>CC1=CC(=C(C=C1)N1CCOCC1)CN1CCNCC1 | 3 |
NC=1C=C(C=CC1)C(F)(F)F.O=C1CC(CC(C1)=O)C(=O)O>>O=C1C=C(CC(C1)C(=O)O)NC1=CC(=CC=C1)C(F)(F)F | 5 |
Cl.Cl.[Cl:3][C:4]1[C:9]([O:10][CH2:11][CH2:12][F:13])=[CH:8][C:7]([N:14]2[CH2:19][CH2:18][NH:17][CH2:16][CH2:15]2)=[C:6]([F:20])[CH:5]=1.[NH:21]1[CH:25]=[CH:24][N:23]=[C:22]1[C:26]1[C:34]2[C:29](=[N:30][CH:31]=[CH:32][CH:33]=2)[N:28]([CH2:35][C:36](O)=[O:37])[N:27]=1>>[Cl:3][C:4]1[C:9]([O:10][CH2:11][CH2:12][F:13])=[CH... | 1 |
ClC1=CC(=NC(=N1)C)C#N.CC=1C=NC(=NC1)N1CCC(CC1)[C@@H]1[C@@H](C1)CCO>>CC1=NC(=CC(=N1)C#N)OCC[C@H]1[C@H](C1)C1CCN(CC1)C1=NC=C(C=N1)C | 5 |
ClC(Cl)(Cl)C[O:4][C:5](=O)[NH:6][C:7]1[N:8]([C:16]2[CH:21]=[CH:20][C:19]([CH3:22])=[CH:18][CH:17]=2)[N:9]=[C:10]([C:12]2([CH3:15])[CH2:14][CH2:13]2)[CH:11]=1.[C:26]([O:30][C:31]([N:33]1[CH2:38][CH2:37][CH:36]([O:39][C:40]2[C:49]3[C:44](=[CH:45][CH:46]=[CH:47][CH:48]=3)[C:43]([NH2:50])=[CH:42][N:41]=2)[CH2:35][CH2:34]1)... | 1 |
C(C1=CC=CC=C1)N=C=O.NC1=CC2=C(CCNCC2)C=C1>C(Cl)(Cl)(Cl)[H]>C(C1=CC=CC=C1)NC(=O)N1CCC2=C(CC1)C=CC(=C2)NC(=O)NCC2=CC=CC=C2 | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)(C(=O)O)C>>N(=C=O)C1(CCN(CC1)C(=O)OC(C)(C)C)C | 5 |
C(CCCC)=O.NC1=CC=C(C=C1)C1=CC=C(C=C1)NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl>CO[H].CCO[H].C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C(CCCC)NC1=CC=C(C=C1)C1=CC=C(C=C1)NC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl | 3 |
ClC1=NC(=CC(=C1)[C@H]1[C@@H](N(CCN1S(=O)(=O)C)C(=O)OC(C)(C)C)COC)C1=NC=NC(=C1)C(NC)=O>CO[H].ClCCl.B(Br)(Br)Br.C(O)([O-])=O.[Na+]>ClC1=CC(=CC(=N1)C1=CC(=NC=N1)C(=O)NC)[C@@H]1N(CCN[C@H]1CO)S(=O)(=O)C | 3 |
ClC1=NC=CC(=C1[N+](=O)[O-])Cl.[Si](C)(C)(C(C)(C)C)OCC(CO)(F)F>C1CCCO1.[H-].[Na+].[Cl-].[NH4+]>[Si](C)(C)(C(C)(C)C)OCC(COC1=C(C(=NC=C1)Cl)[N+](=O)[O-])(F)F | 3 |
C(#N)C=1C=C(C=CC1F)Br.FC1(CCC(CC1)O)F>>BrC=1C=CC(=C(C#N)C1)OC1CCC(CC1)(F)F | 5 |
CC1=NC2=CC=CC(=C2C=C1)N1CCN(CC1)C(=O)OC(C)(C)C>>C(=O)C1=NC2=CC=CC(=C2C=C1)N1CCN(CC1)C(=O)OC(C)(C)C | 5 |
FC1=C(CN2C=C(C=3C2=CN=C(C3)C(=O)OC)CN(C)C)C=CC(=C1)F>>FC1=C(CN2C=C(C=3C2=CN=C(C3)C(=O)OC)CSC3=CC=CC=C3)C=CC(=C1)F | 5 |
ClC=1C(=NC=CN1)S(=O)(=O)NC(=O)C=1C(=NC=2C(CCCC2C1)(C)C)N1CCC(CC1)C>>NC=1C(=NC=CN1)S(=O)(=O)NC(=O)C=1C(=NC=2C(CCCC2C1)(C)C)N1CCC(CC1)C | 5 |
C(=S)(Cl)Cl.NC1=NC=C(C=C1N1C(CCC1)=O)C(F)(F)F>ClCCl.C(O)([O-])=O.[Na+]>N(=C=S)C1=NC=C(C=C1N1C(CCC1)=O)C(F)(F)F | 3 |
[C:1]([O:5][C:6](=[O:17])[NH:7][C:8]1[CH:13]=[C:12]([Cl:14])[C:11]([CH3:15])=[CH:10][C:9]=1[NH2:16])([CH3:4])([CH3:3])[CH3:2].C([O:22][C:23](=O)[CH2:24][C:25]([C:27]1[CH:32]=[CH:31][CH:30]=[C:29]([C:33]2[CH:38]=[N:37][CH:36]=[C:35]([CH3:39])[N:34]=2)[CH:28]=1)=[O:26])(C)(C)C>>[C:1]([O:5][C:6](=[O:17])[NH:7][C:8]1[CH:13... | 1 |
[CH3:1][N:2]1[CH2:7][CH2:6][N:5]([C:8]2[CH:16]=[CH:15][C:11]([C:12]([OH:14])=O)=[CH:10][CH:9]=2)[CH2:4][CH2:3]1.CCN=C=NCCCN(C)C.C(N(CC)CC)C.[NH2:35][CH2:36][CH2:37][C:38]1[CH:43]=[CH:42][C:41]([O:44][C:45](=[O:54])[N:46]([CH3:53])[C:47]2[CH:52]=[CH:51][CH:50]=[CH:49][CH:48]=2)=[CH:40][CH:39]=1.C(O)(C(F)(F)F)=O.C(Cl)[Cl... | 1 |
C[C@H]1N([C@@H]2CCN([C@H]12)C(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1>CO[H].[HH].[Pd]>C[C@H]1N[C@@H]2CCN([C@H]12)C(=O)OC(C)(C)C | 3 |
BrC1=CC=C(C=C1)S(=O)(=O)Cl.CC1=NC2=CC=C3C(=C2C=C1)O[C@H](CO3)CO>>BrC1=CC=C(C=C1)S(=O)(=O)OC[C@H]1COC=2C(=C3C=CC(=NC3=CC2)C)O1 | 5 |
[NH2:1][C:2]1[N:3]=[C:4]([OH:22])[C:5]2[CH2:11][CH:10]([CH2:12][CH2:13][C:14]3[S:18][C:17]([C:19]([OH:21])=O)=[CH:16][CH:15]=3)[CH2:9][NH:8][C:6]=2[N:7]=1.CN1CCOCC1.ClC1N=C(OC)N=C(OC)N=1.[NH:41]1[CH2:45][C@@H:44]([C:46]([O:48][CH3:49])=[O:47])[CH2:43][C@@H:42]1[C:50]([O:52][CH3:53])=[O:51]>CN(C)C=O>[NH2:1][C:2]1[N:3]=[... | 1 |
C(C)(C)(C)C=1C=C2CC(CC2=CC1)C=O>C1CCCCC1.C1(=CC=C(C=C1)S(=O)(=O)O)C.C(CO)O.C(O)([O-])=O.[Na+]>C(C)(C)(C)C=1C=C2CC(CC2=CC1)C1OCCO1 | 3 |
C(C1=CC=CC=C1)OC=1C(=CC2=C(OCCO2)C1)C(=O)NC1=C(C(=O)OC(C)(C)C)C=CC(=C1)C1=CC=CC=C1>>OC=1C(=CC2=C(OCCO2)C1)C(=O)NC1=C(C(=O)OC(C)(C)C)C=CC(=C1)C1=CC=CC=C1 | 5 |
CC(C(=O)OCC)(C)C1=CC=C(C=C1)[N+](=O)[O-]>CCO[H].[Pd]>NC1=CC=C(C=C1)C(C(=O)OCC)(C)C | 3 |
Cl.COC=1C=CC=C2CC[C@@H]([C@@H](C12)CCC)NCCC.CON>[OH-].[Na+].Br>Cl.C(CC)[C@@H]1[C@@H](CCC=2C=CC=C(C12)O)NCCC | 3 |
C(C#C)Br>C1(=CC=CC=C1)C.CN1CCNCC1>CN1CCN(CC1)CC#C | 3 |
BrC1=CC=C2C=CN=C(C2=C1)Cl>>BrC1=CC=C2C=CN=C(C2=C1)OC | 5 |
C(#[N:3])C.[OH2:4].C[N:6](C)[C:7](=[O:14])[C:8]1[CH:13]=[CH:12][CH:11]=C[CH:9]=1.[C:16]([C:18]1[CH:19]=[N:20][CH:21]=[CH:22][CH:23]=1)#N>C(#N)C>[C:7]([NH2:6])(=[O:14])[C:8]1[CH:13]=[CH:12][CH:11]=[N:3][CH:9]=1.[C:16]([OH:14])(=[O:4])[C:18]1[CH:23]=[CH:22][CH:21]=[N:20][CH:19]=1 | 1 |
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