smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)N=C=O.BrC=1C(=CC2=C(N=C(S2)N)C1)F>O1CCOCC1>BrC=1C(=CC2=C(N=C(S2)NC(=O)NCC)C1)F | 3 |
O.C(C=O)(=O)O.C1(CC1)CN1C(C=2C=CC=C(C2CC1)N)C>>C1(CC1)CN1C(C2=CC=CC(=C2CC1)NCC(=O)O)C | 5 |
BrC1=CC(=C(OCC2CN(CC2)C(CC(=O)OCC)=O)C=C1)C1CCCC1>O.CO[H].O[Li].O>BrC1=CC(=C(OCC2CN(CC2)C(CC(=O)O)=O)C=C1)C1CCCC1 | 3 |
C([O:8][C:9]([C@@H:11]([NH:13][C:14]([C@@H:16]1[CH2:21][CH2:20][CH2:19][CH2:18][N:17]1[C:22]([C@@H:24]1[CH2:28][CH2:27][CH2:26][N:25]1[C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])=[O:23])=[O:15])[CH3:12])=[O:10])C1C=CC=CC=1.[H][H]>CO.[Pd]>[C:9]([C@@H:11]([NH:13][C:14]([C@@H:16]1[CH2:21][CH2:20][CH2:19][CH2:1... | 1 |
C1(=CC=CC=C1)S(=O)(=O)N1C(=C(C2=CC=CC=C12)C1=NC(=NC=C1CC)N[C@H]1C[C@](CCC1)(N)C)C>O.CO[H].[OH-].[Na+]>C(C)C=1C(=NC(=NC1)N[C@H]1C[C@](CCC1)(N)C)C1=C(NC2=CC=CC=C12)C | 3 |
FC1C=C(CN)C=NC=1.[CH3:10][N:11]1[CH:15]=[C:14]([CH2:16][NH2:17])[CH:13]=[N:12]1.[CH3:18][C:19]1[N:20]=[C:21]([N:27]2[CH2:31][CH2:30][N:29]([CH2:32][CH2:33][CH2:34][C:35]([F:38])([F:37])[F:36])[C:28]2=[O:39])[S:22][C:23]=1[C:24](O)=[O:25]>>[CH3:18][C:19]1[N:20]=[C:21]([N:27]2[CH2:31][CH2:30][N:29]([CH2:32][CH2:33][CH2:3... | 1 |
I[CH2:2][CH3:3].[F:4][C:5]1[CH:6]=[CH:7][C:8]([OH:30])=[C:9]([C@H:11]2[CH2:15][CH2:14][CH2:13][N:12]2[C:16]2[CH:21]=[CH:20][N:19]3[N:22]=[CH:23][C:24]([C:25]([O:27][CH2:28][CH3:29])=[O:26])=[C:18]3[CH:17]=2)[CH:10]=1.C([O-])([O-])=O.[K+].[K+]>CC#N.C(OCC)(=O)C>[CH2:28]([O:27][C:25]([C:24]1[CH:23]=[N:22][N:19]2[CH:20]=[C... | 1 |
C(C)(C)(C)OC(=O)N(C(OC(C)(C)C)=O)C1=NC=C(N=C1C#C)C1=CN(C(C=C1)=O)C(C)C.ClCC=1C=C(C(=NO)Cl)C=CC1>C1CCCO1.CCN(CC)CC>C(C)(C)(C)OC(=O)N(C(OC(C)(C)C)=O)C1=NC=C(N=C1C1=CC(=NO1)C1=CC(=CC=C1)CCl)C1=CN(C(C=C1)=O)C(C)C | 3 |
C1(CCCC1)=O.Cl.N(N)C1=C(C(=O)O)C=CC=C1>S(O)(O)(=O)=O.O1CCOCC1>C1CCC=2NC3=C(C=CC=C3C21)C(=O)O | 3 |
C(#N)C(=C(C#N)C#N)C#N.O(C)C1=CC=C(C=C1)N1C(=CC=C1C=1SC=CC1)C=1SC(=CC1)C=C(C#N)C#N>>COC1=C(C=CC=C1)N1C(=CC=C1C=1SC(=CC1)C(=C(C#N)C#N)C#N)C=1SC(=CC1)C=C(C#N)C#N | 5 |
[CH2:1]([C@@H:8]1[CH2:12][O:11][C:10](=[O:13])[N:9]1[C:14](=[O:21])[CH2:15][CH2:16][CH2:17][C:18](=[O:20])[CH3:19])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:22](O)[CH2:23][OH:24].C1(C)C=CC(S(O)(=O)=O)=CC=1.O>C1C=CC=CC=1.C(OCC)(=O)C>[CH2:1]([C@@H:8]1[CH2:12][O:11][C:10](=[O:13])[N:9]1[C:14](=[O:21])[CH2:15][CH2:16][... | 1 |
Cl[CH2:2][C:3]1[CH:4]=[CH:5][C:6]2[S:11][C:10]3[N:12]=[CH:13][CH:14]=[N:15][C:9]=3[NH:8][C:7]=2[CH:16]=1.[C-:17]#[N:18].[Na+].C(OCC)(=O)C>CS(C)=O>[N:15]1[C:9]2[NH:8][C:7]3[CH:16]=[C:3]([CH2:2][C:17]#[N:18])[CH:4]=[CH:5][C:6]=3[S:11][C:10]=2[N:12]=[CH:13][CH:14]=1 | 1 |
CC(C)=O.OS(O)(=O)=O.O=[Cr](=O)=O.[CH:14]([NH:16][C:17]1[S:18][CH:19]=[C:20]([C:22](=[N:53][O:54][CH3:55])[C:23]([NH:25][CH:26]2[C:51](=[O:52])[N:28]3[C:29]([C:35]([O:37][CH:38]([C:45]4[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=4)[C:39]4[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=4)=[O:36])=[C:30]([CH2:33][OH:34])[CH2:31][S:32][C@... | 1 |
ClC=1C=C(C=C(C1OC)OC)C=1N=C(SC1)C(=O)OCC>N.C(CO)O>ClC=1C=C(C=C(C1OC)OC)C=1N=C(SC1)C(=O)N | 3 |
C(OC)(OC)OC.C(=O)C1=CC=C(C=C1)C#CC1=CC=C(C(=O)OCC)C=C1>>COC(C1=CC=C(C=C1)C#CC1=CC=C(C(=O)OCC)C=C1)OC | 5 |
[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C@:9]1([C@@H:12](O)[CH3:13])[CH2:11][O:10]1.[F:15][C:16]([F:34])([CH:31]([F:33])[F:32])[CH2:17][O:18][C:19]1[CH:24]=[CH:23][C:22]([N:25]2[CH:29]=[N:28][NH:27][C:26]2=[O:30])=[CH:21][CH:20]=1>>[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C@:9]1([O:10][CH2:11]1)[C@... | 1 |
[F:1][C:2]1[C:3]([Sn](CCCC)(CCCC)CCCC)=[N:4][CH:5]=[CH:6][CH:7]=1.[Cl:21][C:22]1[N:23]=[N:24][C:25](Cl)=[CH:26][CH:27]=1>CN(C=O)C.[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=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[Cl:21][C:22]... | 2 |
C(C)(C)(C)OC(=O)N1CCC(C(=O)OCC)CC1>CC#N.CC(C)(C)[O-].[K+].C1CCCO1.[Cl-].[NH4+]>C(#N)CC(=O)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
ClC1=C(C=CC(=C1Cl)C(C(F)(F)F)(C(F)(F)F)O)C1=C(N=C(S1)C(=O)OCC)C(N(CC)CC)=O.ClC1=C(C=CC(=C1Cl)C(C(F)(F)F)(C(F)(F)F)O)C1=C(N=C(S1)C(=O)[O-])C(N(CC)CC)=O.[Li+].C(C1=CC=CC=C1)(C1=CC=CC=C1)N1CC(C1)(O)C(C)(C)O>>ClC1=C(C=CC(=C1Cl)C(C(F)(F)F)(C(F)(F)F)O)C1=C(N=C(S1)C(=O)N1CC(C1)(C(C)(C)O)O)C(=O)N(CC)CC | 5 |
[CH:1]1([CH2:4][S:5][CH2:6][CH2:7][NH2:8])[CH2:3][CH2:2]1.[C:9](=O)(O)[O-:10].[Na+].C(Cl)(Cl)=O>C(Cl)(Cl)Cl>[N:8]([CH2:7][CH2:6][S:5][CH2:4][CH:1]1[CH2:3][CH2:2]1)=[C:9]=[O:10] | 2 |
[Cl:1][C:2]1[C:7]([CH3:8])=[CH:6][C:5]([C:9](=O)[CH2:10][CH3:11])=[CH:4][C:3]=1[CH3:13].[Br:14][C:15]1[CH:16]=[C:17]([CH:19]=[CH:20][CH:21]=1)[NH2:18].[B][B][B][B][B][B][B][B][B][B]>CO>[Br:14][C:15]1[CH:16]=[C:17]([NH:18][CH:9]([C:5]2[CH:6]=[C:7]([CH3:8])[C:2]([Cl:1])=[C:3]([CH3:13])[CH:4]=2)[CH2:10][CH3:11])[CH:19]=[C... | 1 |
COC(=O)C1=CC=CC(=N1)N1CC(OCC1)C1=CC=C(C=C1)OC1=CC=C(C=C1)F>>FC1=CC=C(OC2=CC=C(C=C2)C2CN(CCO2)C2=NC(=CC=C2)C(=O)N)C=C1 | 5 |
OC=1C2=C(C=NC1C(=O)OCC)C(=NO2)C2=CC=NC=C2>>OC=1C2=C(C=NC1C(=O)NCC(=O)O)C(=NO2)C2=CC=NC=C2 | 5 |
[NH2:1][C:2]1[CH:12]=[CH:11][C:5]([C:6]([O:8]CC)=O)=[CH:4][CH:3]=1.[CH2:13]([CH2:15][NH2:16])[OH:14]>C(O)C>[OH:14][CH2:13][CH2:15][NH:16][C:6](=[O:8])[C:5]1[CH:4]=[CH:3][C:2]([NH2:1])=[CH:12][CH:11]=1 | 1 |
[OH:1][C:2]1[CH:3]=[C:4]([C:9]2([C:12]([OH:14])=[O:13])[CH2:11][CH2:10]2)[CH:5]=[CH:6][C:7]=1[OH:8].[CH3:15]C1C=CC(S(O)(=O)=O)=CC=1>CO>[CH3:15][O:13][C:12]([C:9]1([C:4]2[CH:5]=[CH:6][C:7]([OH:8])=[C:2]([OH:1])[CH:3]=2)[CH2:11][CH2:10]1)=[O:14] | 1 |
[CH3:1][C:2]1([CH3:13])[CH2:11][CH2:10][C:9]2[C:4](=[CH:5][C:6]([OH:12])=[CH:7][CH:8]=2)[O:3]1.B(Cl)(Cl)Cl.CS[C:20]#[N:21].[Cl-].[Cl-].[Cl-].[Al+3].[OH-].[Na+]>ClC(Cl)C.O>[OH:12][C:6]1[CH:5]=[C:4]2[C:9]([CH2:10][CH2:11][C:2]([CH3:13])([CH3:1])[O:3]2)=[CH:8][C:7]=1[C:20]#[N:21] | 1 |
Br[C:2]1[CH:3]=[C:4]([N:7]2[CH2:11][C@:10]3([CH:16]4[CH2:17][CH2:18][N:13]([CH2:14][CH2:15]4)[CH2:12]3)[O:9][C:8]2=[O:19])[O:5][CH:6]=1.C([Sn](CCCC)(CCCC)[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][N:26]=1)CCC>>[N:26]1[CH:27]=[CH:28][CH:29]=[CH:30][C:25]=1[C:2]1[CH:3]=[C:4]([N:7]2[CH2:11][C@:10]3([CH:16]4[CH2:17][CH2:18][N:1... | 1 |
C(C1=CC=CC=C1)(=O)Cl.COCCNC1=CC=C(C=C1)C(=O)N1C2CC(CC(C1)(C2)C)(C)C>C1CCCO1.CCN(CC)CC>COCCN(C(C1=CC=CC=C1)=O)C1=CC=C(C=C1)C(=O)N1C2CC(CC(C1)(C2)C)(C)C | 3 |
CNC(CN(C1=NNC2=CC=C(C=C12)[N+](=O)[O-])C)=O>>CNC(CN(C1=NNC2=CC=C(C=C12)N)C)=O | 5 |
CC(C)(C#C)N.C(C(C)(C)C)NC1=C(C(=O)O)C=CC=C1>ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>CC(C)(C#C)NC(C1=C(C=CC=C1)NCC(C)(C)C)=O | 3 |
[N+](=O)([O-])C1=C(C(C(=O)OC)=CC=C1)O>CO[H].[HH].[Pd]>CC1=C(C(=C(C(=O)O)C=C1)O)N | 3 |
[F:1][C:2]1[CH:10]=[C:9]([F:11])[C:8]([S:12]([OH:15])(=[O:14])=[O:13])=[CH:7][C:3]=1[C:4]([OH:6])=O.[F:16][C:17]1[CH:18]=[C:19]([C:23]2([CH2:29][CH2:30][N:31]3[CH:36]4[CH2:37][CH2:38][CH:32]3[CH2:33][CH:34]([N:39]3[C:43]5[CH:44]=[CH:45][CH:46]=[CH:47][C:42]=5[N:41]=[C:40]3[CH3:48])[CH2:35]4)[CH2:28][CH2:27][NH:26][CH2:... | 1 |
O[CH2:2][C:3]1[CH:12]=[CH:11][C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[N:4]=1.[CH:13]1[C:18](C(O)=O)=[CH:17][C:16]2[C:22]([O:24][C:25](=O)[C:15]=2[CH:14]=1)=[O:23].[N+](C1C=CC=CC=1)([O-])=O>>[CH:8]1[CH:9]=[C:10]2[CH:11]=[CH:12][C:3]([CH:2]3[C:25](=[O:24])[C:15]4[C:16](=[CH:17][CH:18]=[CH:13][CH:14]=4)[C:22]3=[O:23])=[... | 1 |
[CH2:1]([O:3][C:4](=[O:18])[C:5](=O)[CH2:6][C:7]1[CH:12]=[CH:11][C:10]([Cl:13])=[CH:9][C:8]=1[N+:14]([O-])=O)[CH3:2].CC(O)=O.Cl>C(O)C.ClCCl.[Fe]>[CH2:1]([O:3][C:4]([C:5]1[NH:14][C:8]2[C:7]([CH:6]=1)=[CH:12][CH:11]=[C:10]([Cl:13])[CH:9]=2)=[O:18])[CH3:2] | 2 |
ClC=1C(=C(C2=C(N([C@H]3CCN2C3)C(=O)OC(C)(C)C)N1)I)C>C(C)OCC.Cl.C(O)([O-])=O.[Na+]>ClC=1C(=C(C2=C(N[C@H]3CCN2C3)N1)I)C | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[C:9]([CH3:15])=[N:8][C:7]([C:16]1[CH:17]=[C:18]([CH:20]=[CH:21][CH:22]=1)[NH2:19])=[CH:6]2.CCN(CC)CC.[C:30](Cl)(=[O:32])[CH3:31]>C(Cl)Cl>[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[C:9]([CH3:15])=[N:8][C:7]([C:16]1[CH:17]=[C... | 2 |
[CH3:1][C:2]1[C:8]([CH3:9])=[CH:7][C:5]([NH2:6])=[C:4]([N+:10]([O-:12])=[O:11])[CH:3]=1.Br[CH2:14][CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.CCN(C(C)C)C(C)C>CCOC(C)=O.CCOCC>[CH3:1][C:2]1[C:8]([CH3:9])=[CH:7][C:5]([NH:6][CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)=[C:4]([N+:10]([O-:12])=[O... | 2 |
[Br:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([C:12](=[O:17])[C:13]([F:16])([F:15])[F:14])=[CH:4][CH:3]=1.[Si]([C:22]([F:25])([F:24])[F:23])(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.[F-]>C1COCC1>[Br:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([C:12]([OH:17])([C:22]([F:25])([F:24])[F:23])[C:13]([F:15]... | 2 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC(=O)OC(C)Cl.C(C)OC(=O)C=1C2CN(CC(CC1C1=CC=C(C=C1)CCCO)N2C)C(=O)OC(C)(C)C>ClCCl.C(C)(C)N(C(C)C)CC.ClCCCl.C(O)([O-])=O.[Na+]>C(C)OC(=O)C=1[C@H]2CN(C[C@@H](CC1C1=CC=C(C=C1)CCCO)N2C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | 3 |
Cl[C:2]1[N:7]=[C:6]([NH2:8])[N:5]=[C:4]([NH:9][CH:10]2[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[CH2:12][CH2:11]2)[CH:3]=1.[F:19][C:20]1[CH:27]=[C:26](B2OC(C)(C)C(C)(C)O2)[CH:25]=[CH:24][C:21]=1[C:22]#[N:23].C([O-])(O)=O.[Na+]>O1CCOCC1.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2... | 1 |
BrCC(=O)OC(C)(C)C.C(C)N(C(=O)C1CC1)CC1=C(C=CC(=C1)C(F)(F)F)C=1C=NNC1>CC#N.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(CN1N=CC(=C1)C1=C(C=C(C=C1)C(F)(F)F)CN(CC)C(=O)C1CC1)=O | 3 |
Cl.ClCCNCCCl>>ClCCN(C(OCC)=O)CCCl | 5 |
COC=1C=C(N)C=C(C1)OC.ClC1=NC=C(C=O)C(=C1)NCC>>C(C)C=1C(=NC=C(C1NCC)CNC1=CC(=CC(=C1)OC)OC)Cl | 5 |
CN1C(CC2=CC=C(C=C12)[N+](=O)[O-])=O>C1CCCO1.CCO[H].[HH].[Pd]>NC1=CC=C2CC(N(C2=C1)C)=O | 3 |
Cl.[N:2]12[CH2:9][CH2:8][CH:5]([CH2:6][CH2:7]1)[C@@H:4]([NH:10][C:11]([C:13]1[S:14][C:15]3[C:21](Br)=[CH:20][CH:19]=[CH:18][C:16]=3[CH:17]=1)=[O:12])[CH2:3]2.[S:23]1[CH:27]=[CH:26][CH:25]=[C:24]1B(O)O.[C:31](=O)([O-:33])[O-:32].[Na+].[Na+]>C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.... | 1 |
[S:1]([N:11]1[CH2:17][CH2:16][CH2:15][C:14](=[O:18])[C:13]2[CH:19]=[CH:20][CH:21]=[CH:22][C:12]1=2)([C:4]1[CH:10]=[CH:9][C:7]([CH3:8])=[CH:6][CH:5]=1)(=[O:3])=[O:2].[C:23](=O)([O:26]C)[O:24][CH3:25].C[O-].[Na+]>O>[CH3:25][O:24][C:23]([CH:15]1[CH2:16][CH2:17][N:11]([S:1]([C:4]2[CH:10]=[CH:9][C:7]([CH3:8])=[CH:6][CH:5]=2... | 2 |
C(C)(C)(C)OC(CCNC(=O)C1=CC=C2C(=CN=C(C2=C1)NC(=N)N)Cl)=O>C1(=CC=CC=C1)C.C(=O)(C(F)(F)F)O>ClC1=CN=C(C2=CC(=CC=C12)C(=O)NCCC(=O)O)NC(=N)N | 3 |
[C:1]1([CH:7]2[CH2:12][CH2:11][CH2:10][CH2:9][C:8]2=[O:13])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:14](Cl)([N:16]=[C:17]=[O:18])=[O:15]>C(OCC)(=O)C>[C:1]1([CH:7]2[C:8]3[O:13][C:17](=[O:18])[NH:16][C:14](=[O:15])[C:9]=3[CH2:10][CH2:11][CH2:12]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
O=C1NC2=C(C=NC=3C=CC=CC23)N1C1CCN(CC1)C(=O)O[C@H](CC1=CC(=C(C(=C1)C)OCC1=CC=CC=C1)C)C(=O)O>C1CCCO1.CO[H].[HH].[HH].[Pd]>O=C1NC2=C(C=NC=3C=CC=CC23)N1C1CCN(CC1)C(=O)O[C@H](CC1=CC(=C(C(=C1)C)O)C)C(=O)O | 3 |
CI.BrC1=CC2=C(NN=N2)C=C1>>BrC1=CC2=C(N(NN2)C)C=C1 | 5 |
CN[C@@H]1CCCC[C@H]1NC.I[C:12]1[CH:13]=[C:14]([CH:20]=[CH:21][CH:22]=1)[C:15]([O:17][CH2:18][CH3:19])=[O:16].[NH:23]1[C:31]2[C:26](=[CH:27][C:28]([C:32]#[N:33])=[CH:29][CH:30]=2)[CH:25]=[CH:24]1.C(=O)([O-])[O-].[K+].[K+]>[Cu]I.C(OCC)(=O)C.O1CCOCC1>[C:32]([C:28]1[CH:27]=[C:26]2[C:31](=[CH:30][CH:29]=1)[N:23]([C:12]1[CH:1... | 2 |
[CH3:1][C:2]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[S:10]([N:13]=[C:14]=[O:15])(=[O:12])=[O:11])=[CH2:3].C(Cl)Cl.[NH2:19][C:20]1[N:25]=[C:24]([CH3:26])[CH:23]=[C:22]([CH3:27])[N:21]=1.C1N2CCN(CC2)C1>>[CH3:27][C:22]1[CH:23]=[C:24]([CH3:26])[N:25]=[C:20]([NH:19][C:14]([NH:13][S:10]([C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=... | 1 |
S(Br)(C)(=O)=O.[Li]C(C)(C)C.[CH3:11][O:12][C:13]1[CH:22]=[CH:21][C:20]2[C:15](=[CH:16][CH:17]=[CH:18][CH:19]=2)[N:14]=1.[C:23]([O:27][C:28](=[O:37])[NH:29][CH2:30][C:31](N(OC)C)=[O:32])([CH3:26])([CH3:25])[CH3:24]>C1COCC1.C(Cl)Cl>[C:23]([O:27][C:28](=[O:37])[NH:29][CH2:30][C:31]([C:22]1[C:13]([O:12][CH3:11])=[N:14][C:1... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][N:6]=[C:5]2[CH3:11].[H-].[Na+].[CH3:14][Si:15]([CH3:22])([CH3:21])[CH2:16][CH2:17]OCCl.[C:23](OCC)(=[O:25])C>CN(C=O)C>[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([CH2:23][O:25][CH:16]([Si:15]([CH3:14])([CH3:21])[CH3:22])[CH3:17])[N:6]=[C:5]2[CH3:11] | 1 |
C(C)(C)(C)OC(=O)N1CC(OCC1)C(=O)O.CC1(C=2C=CC(=CC2C(CC1)(C)C)C1=CC=CC(=N1)N)C>C1CCCO1.[OH-].[Na+].C(C)OC(=O)N1C(C=CC2=CC=CC=C12)OCC>C(C)(C)(C)OC(=O)N1CC(OCC1)C(NC1=NC(=CC=C1)C1=CC=2C(CCC(C2C=C1)(C)C)(C)C)=O | 3 |
Cl.[Cl:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[NH:8][CH:7]=[C:6]2[CH2:12][CH2:13][NH2:14].[CH3:15][C:16]1[O:17][C:18]([CH3:24])=[C:19]([C:21](Cl)=[O:22])[N:20]=1.C(N(CC)CC)C.C(OCC)(=O)C>ClCCl>[Cl:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[NH:8][CH:7]=[C:6]2[CH2:12][CH2:13][NH:14][C:21]([C:19]1[N:20]=[C:16]([CH... | 1 |
ClC(=O)OC.C1(CCCC1)C=1C=C(C=CC1O)CCC(=O)OCC>>C1(CCCC1)C=1C=C(C=CC1OC(=O)OC)CCC(=O)OCC | 5 |
C([O:3][C:4]([C@@H:6]1[CH2:11][CH2:10][CH2:9][N:8]([CH2:12][CH2:13][O:14][N:15]=[CH:16][CH:17]2[C:23]3[CH:24]=[CH:25][CH:26]=[CH:27][C:22]=3[CH2:21][CH2:20][C:19]3[CH:28]=[CH:29][CH:30]=[CH:31][C:18]2=3)[CH2:7]1)=[O:5])C.[OH-].[Na+].[Cl:34]CCl.Cl>C(O)C>[ClH:34].[CH:28]1[C:19]2[CH2:20][CH2:21][C:22]3[CH:27]=[CH:26][CH:2... | 1 |
CC1=CC(=NC=C1)N(C(OC(C)(C)C)=O)CCNS(=O)(=O)\C=C\C(F)(F)F>Cl.O1CCOCC1>FC(/C=C/S(=O)(=O)NCCNC1=NC=CC(=C1)C)(F)F | 3 |
[N+](=O)([O-])C1=CC=C(C=C1)C1=CN=CO1>>O1C=NC=C1C1=CC=C(C=C1)N | 5 |
C(OC)(OC)OC.NC=1C(=NC(=NC1)NC=1C=NN(C1)CCCC1CCN(CC1)C(=O)OC(C)(C)C)NC1=CC=C(C=C1)OCC>>C(C)OC1=CC=C(C=C1)N1C2=NC(=NC=C2N=C1)NC=1C=NN(C1)CCCC1CCN(CC1)C(=O)OC(C)(C)C | 3 |
[CH3:1][C:2]1[N:29]=[C:5]2[NH:6][C:7](=[O:28])[C:8]([CH2:13][C:14]3[CH:19]=[CH:18][C:17]([C:20]4[C:21]([C:26]#[N:27])=[CH:22][CH:23]=[CH:24][CH:25]=4)=[CH:16][CH:15]=3)=[C:9]([CH2:10][CH2:11][CH3:12])[N:4]2[N:3]=1.[CH2:30]([C:32]1[N:37]=[CH:36][C:35]([CH2:38]O)=[CH:34][CH:33]=1)[CH3:31].C(P(CCCC)CCCC)CCC.N(C(N1CCCCC1)=... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C@@H:9]2[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[C:12](=O)[CH2:11][CH2:10]2)[CH:5]=[CH:6][C:7]=1[Cl:8].[CH:20]([NH2:22])=[O:21]>C(O)=O>[Cl:1][C:2]1[CH:3]=[C:4]([C@@H:9]2[C:18]3[C:17](=[CH:16][CH:15]=[CH:14][CH:13]=3)[C@H:12]([NH:22][CH:20]=[O:21])[CH2:11][CH2:10]2)[CH:5]=[CH:6][C:7]=1[C... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([NH:13][CH:14]2[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]2)[C:5]([CH3:12])=[C:6]([CH:11]=1)[C:7]([O:9][CH3:10])=[O:8].[C:20](=O)([O-])[O-].[Cs+].[Cs+].CI>C(#N)C>[Br:1][C:2]1[CH:3]=[C:4]([N:13]([CH:14]2[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]2)[CH3:20])[C:5]([CH3:12])=[C:6]([CH:11]=1)[C:7]([O:9][C... | 1 |
C(N(C(C)C)CC)(C)C.Cl.[CH3:11][O:12][C:13](=[O:20])[C@H:14]([CH2:16][CH2:17][S:18][CH3:19])[NH2:15].[CH3:21][N:22]([CH2:24][C:25]1[CH:30]=[CH:29][C:28]([C:31]2[O:35][C:34](=[O:36])[C:33]3([CH2:41][CH2:40][CH2:39][CH2:38][CH2:37]3)[N:32]=2)=[CH:27][CH:26]=1)[CH3:23]>C1(C)C=CC=CC=1>[CH3:11][O:12][C:13](=[O:20])[C@H:14]([C... | 1 |
[CH3:1][CH:2]([OH:22])[C@@H:3]1[C@:20]2([CH3:21])[C@H:6]([C@H:7]3[C@H:17]([CH2:18][CH2:19]2)[C@:15]2([CH3:16])[C@H:10]([CH2:11][CH:12]=[CH:13][CH2:14]2)[CH2:9][CH2:8]3)[CH2:5][CH2:4]1.C1C=C(Cl)C=C(C(OO)=[O:31])C=1>ClCCl>[O:31]1[C@H:12]2[CH2:11][C@H:10]3[C@:15]([CH3:16])([CH2:14][C@@H:13]12)[C@@H:17]1[C@H:7]([C@H:6]2[C@... | 1 |
C(C)OC(=O)C=1N(C2=CC=C(C=C2C1CCC#N)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)OC1CCCC1>C1CCCO1.[OH-].[Na+].B.C1CCOC1>C(C)OC(=O)C=1N(C2=CC=C(C=C2C1CCCN)C1=CC=C(C=C1)C(F)(F)F)C1=CC=C(C=C1)OC1CCCC1 | 3 |
Cl.Cl.C(C)NNCC>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(C)(C)NC(C)C.BrC1=CC=CC=C1.CC(C)(C)[O-].[Na+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>C(C)N(NC1=CC=CC=C1)CC | 3 |
[C:1]12([CH2:11][CH2:12][O:13][C:14]3[CH:15]=[C:16]([CH2:20][CH2:21][NH:22][CH2:23][C@@H:24]([C:33]4[CH:42]=[CH:41][C:40]([O:43][CH2:44][C:45]5[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=5)=[C:39]5[C:34]=4[CH:35]=[CH:36][C:37](=[O:51])[NH:38]5)[O:25][Si](C(C)(C)C)(C)C)[CH:17]=[CH:18][CH:19]=3)[CH2:10][CH:5]3[CH2:6][CH:7]([CH... | 1 |
C(#N)C=1C=C(C=C(C1)C)S.C(C1=CC=CC=C1)OC1=NC(=C(C(=C1C(C)C)Br)CC1CC1)C>[Cu]I.N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)OC1=NC(=C(C(=C1C(C)C)SC=1C=C(C#N)C=C(C1)C)CC1CC1)C | 3 |
[CH3:1][S:2]([NH:5][C@@H:6]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH2:8][C@@H:7]1OS(C)(=O)=O)(=[O:4])=[O:3].[N-:20]=[N+]=[N-].[Na+]>CC(N(C)C)=O.CCOC(C)=O>[NH2:20][C@@H:7]1[CH2:8][C:9]2[C:14](=[CH:13][CH:12]=[CH:11][CH:10]=2)[C@H:6]1[NH:5][S:2]([CH3:1])(=[O:4])=[O:3] | 1 |
BrC1=CC=C(C2=C1C=CO2)Cl>CCO[H].[HH].[C].[Rh]>BrC1=CC=C(C2=C1CCO2)Cl | 3 |
ClC1=CC=C(C(=O)Cl)C=C1.ClC=1C=C(CN2CCN(CC2)C2=C(C=CC=C2)N)C=CC1Cl>>ClC1(CC=C(C(=O)NC2=C(C=CC=C2)N2CCN(CC2)CC2=CC(=C(C=C2)Cl)Cl)C=C1)C | 5 |
C12(CC3CC(CC(C1)C3)C2)COC2=CC(=C(C(=O)NS(=O)(=O)N3C[C@H](CC3)OCC3=CC=C(C=C3)OC)C=C2Cl)F>>C12(CC3CC(CC(C1)C3)C2)COC2=CC(=C(C(=O)NS(=O)(=O)N3C[C@H](CC3)O)C=C2Cl)F | 5 |
[CH2:1](O)[C:2]#[CH:3].[C:5]([CH2:7][C:8]([OH:10])=[O:9])#[N:6].S(=O)(=O)(O)O>C(Cl)(Cl)Cl>[C:5]([CH2:7][C:8]([O:10][CH2:3][C:2]#[CH:1])=[O:9])#[N:6] | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([N+:21]([O-])=O)=[C:6]([CH2:8][NH:9][CH2:10][C:11]2[C:16]([O:17][CH3:18])=[CH:15][CH:14]=[CH:13][C:12]=2[O:19][CH3:20])[CH:7]=1.[N:24]#[C:25]Br>O1CCOCC1>[Cl:1][C:2]1[CH:7]=[C:6]2[C:5](=[CH:4][CH:3]=1)[N:21]=[C:25]([NH2:24])[N:9]([CH2:10][C:11]1[C:16]([O:17][CH3:18])=[CH:15][CH:14]=[CH:13]... | 1 |
CC1=NC2=CC=C(C=C2C=C1)C=O.C[C@H]1NCC[C@@H]1OC=1C=C2CN(C(C2=CC1)=O)C1C(NC(CC1)=O)=O>ClCCl.CCN(CC)CC.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C[C@H]1N(CC[C@@H]1OC=1C=C2CN(C(C2=CC1)=O)C1C(NC(CC1)=O)=O)CC=1C=C2C=CC(=NC2=CC1)C | 3 |
[NH2:1][C:2]1[S:3][C:4]([C:17]2[CH:22]=[CH:21][CH:20]=[C:19]([F:23])[CH:18]=2)=[C:5]([C:7]([N:9]2[C@H:14]([CH2:15][NH2:16])[CH2:13][C@H:12]3[C@@H:10]2[CH2:11]3)=[O:8])[N:6]=1.[CH:24]1[C:33]2[CH:32]=[CH:31][CH:30]=[C:29]([C:34](O)=[O:35])[C:28]=2[CH:27]=[CH:26][N:25]=1>>[NH2:1][C:2]1[S:3][C:4]([C:17]2[CH:22]=[CH:21][CH:... | 1 |
C(C)(=O)NNC([C@@H](CCCN1C(C2=CC(=C(C=C2C=C1)C1=NC=C(C=N1)C(F)(F)F)F)=O)NC=1C=NN(C(C1C(F)(F)F)=O)COCC[Si](C)(C)C)=O>ClCCl.C(C)(C)N(C(C)C)CC.OS(=O)(=O)[O-].[K+].CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC>FC1=C(C=C2C=CN(C(C2=C1)=O)CCC[C@@H](NC=1C=NN(C(C1C(F)(F)F)=O)COCC[Si](C)(C)C)C=1OC(=NN1)C)C1=NC=C(C=N1)C(F)(F)F | 3 |
COC=1C=C2C=CNC2=CC1.C[Mg]Cl.CN1S(OC[C@@H]1C)(=O)=O>>COC=1C=C2C(=CNC2=CC1)C[C@H](C)NC(OC(C)(C)C)=O | 5 |
FC1=CC=C(N)C=C1.BrC1=NC=C(C(=O)O)C=C1>>BrC1=C(C(=O)N)C=CC=N1 | 5 |
NC([C@H](C[C@H]1C(NCCC1)=O)NC([C@H](CC1CC1)NC(OC(C)(C)C)=O)=O)=O>CO[H].Cl>N[C@H](C(=O)N[C@H](C(=O)N)C[C@H]1C(NCCC1)=O)CC1CC1 | 3 |
FC=1C=C(C=C(C1)F)C(C(C(=O)C=1C=C(C=CC1)S(=O)(=O)NC(N1CCN(CC1)C(=O)OCC1=CC=CC=C1)=N)=C1NC2=C(N1)C=CC=C2)=O>CCO[H].[HH].[Pd]>FC=1C=C(C=C(C1)F)C(C(C(=O)C=1C=C(C=CC1)S(=O)(=O)NC(=N)N1CCNCC1)=C1NC2=C(N1)C=CC=C2)=O | 3 |
O1S(OC2C1COC2)(=O)=O.BrC1=CC=C2C=3C(C4=C(C(C3NC2=C1)(C)C)C=C(C=C4)O)=O>N(C)(C)C=O.O.C1CCCO1.S(O)(O)(=O)=O.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC1=CC=C2C=3C(C4=C(C(C3NC2=C1)(C)C)C=C(C=C4)OC4COCC4O)=O | 3 |
BrCC(=O)OCC.NC1=C(C=CC(=C1)Br)CCNS(=O)(=O)C1=C(C=CC(=C1)C#N)OC>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>BrC=1C=CC(=C(C1)NCC(=O)OCC)CCNS(=O)(=O)C1=C(C=CC(=C1)C#N)OC | 3 |
[Br:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=1.[CH3:10][C:11]([CH2:15]O)([CH2:13][OH:14])[CH3:12]>C1(C)C=CC=CC=1.C1(C)C=CC(S(O)(=O)=O)=CC=1>[Br:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]2[O:14][CH2:13][C:11]([CH3:15])([CH3:12])[CH2:10][O:7]2)=[CH:4][CH:3]=1 | 1 |
Br[C:2]1[CH:35]=[CH:34][C:5]([CH2:6][C:7]2[N:8]([C:20]3[CH:25]=[CH:24][C:23]([N:26]4[S:30](=[O:32])(=[O:31])[NH:29][C:28](=[O:33])[CH2:27]4)=[CH:22][CH:21]=3)[CH:9]=[C:10]([C:12]3[CH:17]=[CH:16][C:15]([Cl:18])=[CH:14][C:13]=3[Cl:19])[N:11]=2)=[CH:4][CH:3]=1.[C:36]1([CH:42]2[CH2:47][CH2:46][NH:45][CH2:44][CH2:43]2)[CH:4... | 1 |
[CH2:1]([O:8][C:9]1[CH:18]=[C:17]2[C:12]([C:13]([OH:20])=[CH:14][C:15](=[O:19])[O:16]2)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(CC)CC)C.C1(C)C=CC(S([N:37]=[N+:38]=[N-])(=O)=O)=CC=1>C1COCC1>[N+:37](=[C:14]1[C:13](=[O:20])[C:12]2[C:17](=[CH:18][C:9]([O:8][CH2:1][C:2]3[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]... | 1 |
Cl[C:2]1[N:7]=[C:6]([N:8]2[CH2:13][CH2:12][O:11][CH2:10][CH2:9]2)[N:5]=[C:4]([NH:14][S:15]([CH2:18][CH2:19][C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)(=[O:17])=[O:16])[C:3]=1[O:26][C:27]1[CH:32]=[CH:31][CH:30]=[C:29]([O:33][CH3:34])[CH:28]=1.[CH2:35]([OH:38])[CH2:36][OH:37]>C(O)(=O)CC(CC(O)=O)(C(O)=O)O>[OH:37][CH2:... | 1 |
C1(C=CC(C2=CC=CC=C12)=O)=O.CC=1NC=C(C1CC)C>O.ClCCl.C(C)(=O)O>C(C)C=1C(=C(NC1C)C=1C(C2=CC=CC=C2C(C1)=O)=O)C | 3 |
C(C)(C)(C)C1=CC=C(C=C1)NC(=O)NCCCN(C(C)C)C[C@H]1O[C@H]([C@@H]2OC(O[C@@H]21)(C)C)N2C=CC1=C2N=CN=C1NCC1=C(C=C(C=C1)OC)OC>>NC=1C2=C(N=CN1)N(C=C2)[C@H]2[C@@H]([C@@H]([C@H](O2)CN(CCCNC(=O)NC2=CC=C(C=C2)C(C)(C)C)C(C)C)O)O | 5 |
[Br-].C[Mg+].FC1(C2CN(CC12)C1=CC=C(C(=N1)C=O)CN1N=NC(=C1)C(=O)N[C@@H]1CCC=2N(C=NC21)C)F>C1CCCO1>FC1(C2CN(CC12)C1=CC=C(C(=N1)C(C)O)CN1N=NC(=C1)C(=O)N[C@@H]1CCC=2N(C=NC21)C)F | 3 |
CC(CO)(C)N.BrC=1C=C(C(=O)OC)C=CC1CBr>CC#N.C([O-])([O-])=O.[K+].[K+]>BrC=1C=C(C(=O)OC)C=CC1CNC(CO)(C)C | 3 |
C(C)(C)(C)OC(NCCNS(=O)(=O)C1=C(C=CC(=C1)S(=O)(=O)C1=CC=CC=C1)C(F)(F)F)=O>>Cl.NCCNS(=O)(=O)C1=C(C=CC(=C1)S(=O)(=O)C1=CC=CC=C1)C(F)(F)F | 5 |
[N+](=O)([O-])C=1C(=C(C=C(C=O)C1)OC)O>ClCCl.B(Br)(Br)Br>OC=1C=C(C=O)C=C(C1O)[N+](=O)[O-] | 3 |
[CH3:1][N:2]1[C@H:8]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH:7]=[CH:6][CH2:5][C@@H:4]([NH:15]C(=O)OCC2C=CC=CC=2)[C:3]1=[O:26]>[OH-].[OH-].[Pd+2].CCO>[NH2:15][C@@H:4]1[CH2:5][CH2:6][CH2:7][C@@H:8]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[N:2]([CH3:1])[C:3]1=[O:26] | 1 |
COC1=C(C=CC(=C1)OC)/C=C/CCC(=O)O>>COC1=C(C=CC(=C1)OC)CCCCC(=O)O | 5 |
BrCC1CC1.ClC1=NC(=NC(=C1C1=C(C=C(C=C1F)F)F)NOC)SC>>ClC1=NC(=NC(=C1C1=C(C=C(C=C1F)F)F)N(OC)CC1CC1)SC | 5 |
C(C#CC)O.ClC1=NC=NC(=C1)CC1=C(C=CC=C1)Cl>>ClC1=C(CC2=NC=NC(=C2)OCC#CC)C=CC=C1 | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[NH:8][CH:7]=[C:6]2[CH2:12][CH:13]1[CH2:18][CH2:17][CH2:16][NH:15][CH2:14]1.[CH2:19]=O.[BH4-].[Na+]>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:6]2[CH2:12][CH:13]1[CH2:18][CH2:17][CH2:16][N:15]([CH3:19])[CH2:14]1 | 1 |
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