smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrC=1C(=NC(=CN1)Br)N(C=N)O>>BrC1=CN=C(C=2N1N=CN2)Br | 5 |
CC1=NC=CC=C1.O=C1NC(CCC1N1C(C2=CC=C(C(=C2C1)F)N1CCC(CC1)C=O)=O)=O.CC1(N(CCNC1)CC1CCN(CC1)C1=CC(=NC=N1)C1=NNC2=CC=C(C=C12)OC1(CC1)C)C>CO[H].C(C)(=O)O.C(C)(C)N(C(C)C)CC.B>CC1(CN(CCN1CC1CCN(CC1)C1=NC=NC(=C1)C1=NNC2=CC=C(C=C12)OC1(CC1)C)CC1CCN(CC1)C=1C(=C2CN(C(C2=CC1)=O)C1C(NC(CC1)=O)=O)F)C | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([OH:25])=[C:6]([CH2:8][N:9]2[N:13]=[C:12]([C:14]3[CH:19]=[CH:18][C:17]([C:20]([F:23])([F:22])[F:21])=[CH:16][CH:15]=3)[O:11][C:10]2=[O:24])[CH:7]=1.[H-].[Na+].[CH3:28][S:29][CH2:30]Cl>CN(P(N(C)C)(N(C)C)=O)C>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([O:25][CH2:28][S:29][CH3:30])=[C:6]([CH2:8][N:9]2[N... | 1 |
C1CN(C(ON2N=NC3C2=CC=CC=3)=[N+]2CCCC2)CC1.F[P-](F)(F)(F)(F)F.Cl.[NH2:30][C@@H:31]1[C:37](=[O:38])[N:36]([CH2:39][C:40]2[C:49]3[C:44](=[CH:45][CH:46]=[CH:47][CH:48]=3)[CH:43]=[CH:42][CH:41]=2)[C:35]2[CH:50]=[CH:51][CH:52]=[CH:53][C:34]=2[N:33]([CH3:54])[CH2:32]1.CCN(C(C)C)C(C)C.[N:64]([C:71]([O:73][C:74]([CH3:77])([CH3:... | 2 |
[Br:1][C:2]1[CH:3]=[C:4]2[CH:10]=[N:9][NH:8][C:5]2=[N:6][CH:7]=1.[O:11]1[CH:16]=[CH:15][CH2:14][CH2:13][CH2:12]1.C12(CS(O)(=O)=O)C(C)(C)C(CC1)CC2=O>O1CCCC1.C(OCC)(=O)C>[Br:1][C:2]1[CH:3]=[C:4]2[CH:10]=[N:9][N:8]([CH:12]3[CH2:13][CH2:14][CH2:15][CH2:16][O:11]3)[C:5]2=[N:6][CH:7]=1 | 1 |
C1(=CC=CC=C1)C1C(O1)C(=O)OCC>CCN(CC)CC.C(=O)O>OC(C(=O)OCC)CC1=CC=CC=C1 | 3 |
ClC1=NC=CC(=N1)Cl.C(C(C)(C)C)NS(=O)(=O)C>N(C)(C)C=O.[H-].[Na+]>ClC1=NC=CC(=N1)N(S(=O)(=O)C)CC(C)(C)C | 3 |
CI.ClC1=CC=C(S1)C(C(=O)OC)C1CCC1>C1CCCO1.C(CCC)[Li].C(C)(C)NC(C)C>ClC1=CC=C(S1)C(C(=O)OC)(C)C1CCC1 | 3 |
C(C)C1(NC(CC(=N1)CC)(C)CC)C>Cl.C([O-])([O-])=O.[Na+].[Na+]>NC(CC(CC)=O)(CC)C | 3 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[C:8](=[O:12])[CH2:7][CH2:6][CH2:5]2.S(C1C=CC(C)=CC=1)(O[CH2:17][C:18]([F:21])([F:20])[F:19])(=O)=O.C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C.O>[F:19][C:18]([F:21])([F:20])[CH2:17][O:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[C:8](=[O:12])[CH2:7][CH2:6][CH2:5]2 | 1 |
[CH2:1]([C:3]1[C:4](=[O:20])[NH:5][C:6](=[O:19])[NH:7][C:8]=1[C:9](=[O:18])[C:10]1[CH:15]=[C:14]([CH3:16])[CH:13]=[C:12]([CH3:17])[CH:11]=1)[CH3:2].[CH3:21][C:22]1[CH:23]=[C:24]([CH:27]=[C:28]([CH3:30])[CH:29]=1)[CH2:25]Br>>[CH3:21][C:22]1[CH:29]=[C:28]([CH:27]=[C:24]([CH3:25])[CH:23]=1)[CH2:30][N:7]1[C:8]([C:9](=[O:18... | 1 |
[C:1]([CH:5]1[CH2:17][C:16]2[C:15]3[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=3)[N:9]([CH2:18][CH2:19][N:20]3[CH2:24][CH2:23][CH2:22][CH2:21]3)[C:8]=2[CH2:7][CH2:6]1)([CH3:4])([CH3:3])[CH3:2].OO.[Mn]([O-])(=O)(=O)=[O:28].[K+]>CO.O>[C:1]([CH:5]1[CH2:17][C:16]2[C:15]3[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=3)[N:9]([CH2:18][CH2:... | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2[O:15][CH:16]=[CH:17][C:18]=2[C:19](OC)=[O:20])[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[H-].[H-].[H-].[H-].[Li+].[Al+3].O.[OH-].[Na+]>C1COCC1>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2[O:15][CH:16]=[CH:17][C:18]=2[CH2:19][OH:20])[CH2:10][CH2:9]... | 1 |
FC(C=1C=C(C=C(C1)C(F)(F)F)C(C(=O)N(C)C=1C=NC(=CC1C1=C(C=C(C=C1)F)C)Cl)(C)C)(F)F.C1[C@@H]2N(C(CN1)=O)CCC2>>FC(C=1C=C(C=C(C1)C(F)(F)F)C(C(=O)N(C)C=1C=NC(=CC1C1=C(C=C(C=C1)F)C)N1C[C@@H]2N(C(C1)=O)CCC2)(C)C)(F)F | 5 |
CC1(C)C(C)(C)OB([C:9]2[CH:10]=[C:11]3[CH:17]=[CH:16][NH:15][C:12]3=[N:13][CH:14]=2)O1.Cl[C:20]1[C:25]([N:26]2[CH2:30][CH2:29][CH2:28][CH2:27]2)=[N:24][CH:23]=[CH:22][N:21]=1.C([O-])([O-])=O.[Cs+].[Cs+]>COCCOC.C(Cl)(Cl)Cl>[N:26]1([C:25]2[C:20]([C:9]3[CH:10]=[C:11]4[CH:17]=[CH:16][NH:15][C:12]4=[N:13][CH:14]=3)=[N:21][CH... | 1 |
C(C)(C)(C)OC(=O)NC1=CC=C(C2=CC=CC=C12)OC1=NC(=NC=C1)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O>NC1=CC=C(C2=CC=CC=C12)OC1=NC(=NC=C1)N | 3 |
O=C1CCN(CC1)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]>O.C1CCCO1.CO[H].[Na+].[BH4-]>OC1CCN(CC1)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-] | 3 |
[N:1]1([C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.Br[C:15]1[S:16][CH:17]=[C:18]([C:20]([O:22][CH3:23])=[O:21])[N:19]=1.CCN(C(C)C)C(C)C>CO>[C:10]([O:9][C:7]([N:1]1[CH2:6][CH2:5][N:4]([C:15]2[S:16][CH:17]=[C:18]([C:20]([O:22][CH3:23])=[O:21])[N:19]=2)[CH2:3][CH2:2]1)=[O:8])([... | 2 |
Cl[CH2:2][CH2:3][S:4](Cl)(=[O:6])=[O:5].ClCCl.[CH2:11]([OH:16])[C:12]([CH3:15])([CH3:14])[CH3:13]>C(N(CC)CC)C>[CH:3]([S:4]([O:16][CH2:11][C:12]([CH3:15])([CH3:14])[CH3:13])(=[O:6])=[O:5])=[CH2:2] | 2 |
NC=1C2=C(N=CN1)N(C=C2C2=CC=C(C=C2)NC(=O)C=2C(N(C=CC2)C2=CC=CC=C2)=O)C2CC(C2)(CO)O>>NC=1C2=C(N=CN1)N(C=C2C2=CC=C(C=C2)NC(=O)C=2C(N(C=CC2)C2=CC=CC=C2)=O)C2CC(C2)=O | 5 |
COC1=C(C=CC=C1)CN1N=C(N=C1)C(=O)OC>O.C1CCCO1.Cl.[OH-].[Li+]>COC1=C(C=CC=C1)CN1N=C(N=C1)C(=O)O | 3 |
C1C(=O)N([Br:8])C(=O)C1.[CH3:9][O:10][C:11](=[O:19])[C:12]1[CH:17]=[CH:16][CH:15]=[N:14][C:13]=1[OH:18]>C(Cl)Cl>[CH3:9][O:10][C:11](=[O:19])[C:12]1[CH:17]=[C:16]([Br:8])[CH:15]=[N:14][C:13]=1[OH:18] | 2 |
BrC=1C(=C(C=2N=CC(=NC2C1)C=1SC=CN1)C(=O)OC)OC>>BrC=1C(=C(C=2N=CC(=NC2C1)C=1SC=CN1)C(=O)O)O | 5 |
[N:1]([C:4]1[S:8][C:7]2[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][C:6]=2[C:5]=1[C:15]([O:17]C)=O)=[C:2]=[S:3].[N:19]1([CH2:24][CH2:25][CH2:26][NH2:27])[CH:23]=[CH:22][N:21]=[CH:20]1>>[N:19]1([CH2:24][CH2:25][CH2:26][N:27]2[C:15](=[O:17])[C:5]3[C:6]4[CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][C:7]=4[S:8][C:4]=3... | 1 |
OC1=CC=NC=C1.OC1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>N1=CC=C(C=C1)OC1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C | 3 |
FC(CC(=O)O)(F)F.COC1=C2C(NC(=NC2=CC(=C1)OC)C1=CC=C(C=C1)N1CCNCC1)=O>C1CCCO1.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>COC1=C2C(NC(=NC2=CC(=C1)OC)C1=CC=C(C=C1)N1CCN(CC1)C(CC(F)(F)F)=O)=O | 3 |
C(C)OC(=O)N1CCNCC1.ClC=1C=C(C=CC1)N1N=C(N=N1)C(C)OS(=O)(=O)C>CC#N.C([O-])([O-])=O.[K+].[K+]>ClC=1C=C(C=CC1)N1N=C(N=N1)C(C)N1CCN(CC1)C(=O)OCC | 3 |
COC(=O)C=1C=C2C(C=C(OC2=C(C1)[C@@H]1N(CCC1)C(=O)OC(C)(C)C)N1CCOCC1)=O>>O1CCN(CC1)C=1OC2=C(C=C(C=C2C(C1)=O)C(=O)OC)[C@@H]1NCCC1 | 5 |
[N+](=O)([O-])C=1C=C(C=CC1)N=C=S>CO[H].N>[N+](=O)([O-])C=1C=C(C=CC1)NC(=S)N | 3 |
C(C#C)(=O)OCC.N(=[N+]=[N-])CC(CCC#N)F>>C(#N)CCC(CN1N=NC(=C1)C(=O)OCC)F | 5 |
C1(=CC=CC=C1)N1N=NC=C1C(=O)O>O.CCN(CC)CC.CC(=O)C.[N-]=[N+]=[N-].[Na+].ClC(=O)OCC>N(=[N+]=[N-])C(=O)C1=CN=NN1C1=CC=CC=C1 | 3 |
COC1C=CC(C[N:8]2[C:17](=[O:18])[C:16]3[N:15]=[CH:14][C:13]([CH3:19])=[C:12]([C:20]4[CH:21]=[C:22]5[C:27](=[CH:28][CH:29]=4)[N:26]=[C:25]([NH:30][CH3:31])[N:24]=[CH:23]5)[C:11]=3[CH:10]=[CH:9]2)=CC=1.C(O)(C(F)(F)F)=O.Cl>>[CH3:19][C:13]1[CH:14]=[N:15][C:16]2[C:17](=[O:18])[NH:8][CH:9]=[CH:10][C:11]=2[C:12]=1[C:20]1[CH:21... | 1 |
[N:1]1([CH2:10][CH2:11][O:12][C:13]2[CH:28]=[CH:27][C:16]([CH2:17][CH:18]([C:23]([O:25]C)=[O:24])[C:19]([O:21][CH3:22])=[O:20])=[CH:15][CH:14]=2)[C:5]2=[N:6][CH:7]=[CH:8][CH:9]=[C:4]2[CH:3]=[CH:2]1.[OH-].[Na+]>CO.C1COCC1>[CH3:22][O:21][C:19](=[O:20])[CH:18]([CH2:17][C:16]1[CH:27]=[CH:28][C:13]([O:12][CH2:11][CH2:10][N:... | 1 |
[C:1]([O:5][C:6]([N:8]([CH2:10][CH2:11][C:12](=[O:20])SC1C=CC=CN=1)[CH3:9])=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH2:21]([Mg]Br)[CH:22]([CH3:24])[CH3:23].C(Br)C(C)C.[Mg].[Cl-].[NH4+]>O1CCCC1>[C:1]([O:5][C:6]([N:8]([CH2:10][CH2:11][C:12](=[O:20])[CH2:21][CH:22]([CH3:24])[CH3:23])[CH3:9])=[O:7])([CH3:2])([CH3:3])[CH3:4] | 1 |
NC1=C(C(=O)O)C=C(C=C1[N+](=O)[O-])C(F)(F)F>>NC1=C(C(=O)O)C=C(C=C1N)C(F)(F)F | 5 |
FC=1C=CC2=C(C=3C(=NC=NC3C=C2O)OC)C1>N(C)(C)C=O.Cl.O1CCOCC1.N(=O)OC(C)(C)C>FC=1C=CC2=C(C=3C(=NC=NC3C(C2=O)=NO)OC)C1 | 3 |
[CH2:1]([C:8]([CH2:10][CH3:11])=[O:9])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Br[CH2:13][CH2:14][CH:15]=[CH2:16]>>[C:2]1([CH:1]([C:8](=[O:9])[CH2:10][CH3:11])[CH2:16][CH2:15][CH:14]=[CH2:13])[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
C(C1=CC=CC=C1)OC(=O)N[C@H](C(=O)NC=1C=C(C(=O)N[C@@H](CC=2C(=C(C(=O)OC(C)(C)C)C=CC2)OC)B2OC3(C4C(C(CC3O2)C4)(C)C)C)C=CC1CN(C)C)CNC(=O)OC(C)(C)C>>N[C@H](C(=O)NC=1C=C(C(=O)N[C@@H](CC=2C(=C(C(=O)OC(C)(C)C)C=CC2)OC)B2OC3(C4C(C(CC3O2)C4)(C)C)C)C=CC1CN(C)C)CNC(=O)OC(C)(C)C | 5 |
[CH3:1][O:2][C:3](=[O:36])[CH2:4][N:5]1[C:10](=[O:11])[C:9](Cl)=[C:8]([C:13]2[CH:18]=[CH:17][C:16]([C:19]#[N:20])=[C:15]([F:21])[CH:14]=2)[N:7]=[C:6]1[N:22]1[CH2:27][CH2:26][CH:25]([NH:28][C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:24][CH2:23]1.[C:37]([O-:40])([O-])=O.[K+].[K+]>CN(C=O)C.O>[CH3:1][O:2][... | 1 |
Cl.N1(CCCCC1)CCOC1=CC=C(OC2=C(C=CC3=CC(=CC=C23)OC)C2=CC(=CC=C2)OC)C=C1>>Cl.N1(CCCCC1)CCOC1=CC=C(OC2=C(C=CC3=CC(=CC=C23)O)C2=CC(=CC=C2)O)C=C1 | 5 |
COC(CCC1=CN=C(S1)[C@H]1N(C2CCCCC2C1)C(CC1=C(C=C(C(=C1)Cl)NC(=O)C1=CN(C2=CC=CC=C12)C)Cl)=O)=O>>ClC1=C(C=C(C(=C1)NC(=O)C1=CN(C2=CC=CC=C12)C)Cl)CC(=O)N1[C@@H](CC2CCCCC12)C=1SC(=CN1)CCC(=O)O | 5 |
[CH3:1][CH:2]([S:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][S:17][CH:18]([CH3:22])[C:19](O)=[O:20])[C:3](O)=[O:4].[H-].[H-].[H-].[H-].[Li+].[Al+3].C(OCC)(=O)C>O1CCCC1>[CH3:22][CH:18]([S:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][S:6][CH:2]([CH3:... | 1 |
BrC1=CC2=C(C=C1OC)OCC1=C2N(N=C1C(=O)OCC)C=1SC=CN1>C1CCCO1.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].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>COC=1C(=CC2=C(C1)OCC1=C2N(N=C1C(=O)OCC)C=1SC=CN1)C=C(C)C | 3 |
N1C=NC2=C1C=CC=C2.ClCCCCCCO>CC(C)(C)[O-].[K+].CS(=O)C>N1(C=NC2=C1C=CC=C2)CCCCCCO | 3 |
Br[C:2]1[CH:3]=[N:4][C:5]([N:8]2[C:16]3[C:11](=[CH:12][CH:13]=[C:14]([C:17]([N:19]4[CH2:24][CH2:23][O:22][CH2:21][CH2:20]4)=[O:18])[CH:15]=3)[C:10]([S:25][CH3:26])=[CH:9]2)=[N:6][CH:7]=1.[Cl:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=1B(O)O>>[Cl:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=1[C:2]1[CH:3]=[N:4][C:5... | 1 |
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(=NC(=C1)Cl)NC>CCO[H].C(C)(C)N>NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(=NC(=C1)NC(C)C)NC | 3 |
COC(C1=CC(=CC=C1OC(F)F)N1C(=CC=C1C)C1=C(C=CC(=C1)Br)OCC1=CC=C(C=C1)F)=O>CO[H].[OH-].[Na+]>BrC=1C=CC(=C(C1)C=1N(C(=CC1)C)C=1C=C(C(=O)O)C(=CC1)OC(F)F)OCC1=CC=C(C=C1)F | 3 |
BrCCC#C.Cl.C1CCNCC12CCN(CC2)C(=O)OC(C)(C)C>>C(CC#C)N1CCCC2(C1)CCN(CC2)C(=O)OC(C)(C)C | 5 |
BrCC=1C=CC(=NC1)C#N.ClC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC)C1=CC=CC=C1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC1=CC=C(C=C1)S(=O)(=O)N([C@@H](CC)C1=CC=CC=C1)CC=1C=NC(=CC1)C#N | 3 |
Cl.C1(CCCCC1)C(OCC)=N>>C(C)OC(=O)N=C(OCC)C1CCCCC1 | 5 |
CC(C[C@@H](C=1N=NNN1)NC(OC(C)(C)C)=O)(C)C>C(=O)(C(F)(F)F)O.Cl.O1CCOCC1>FC(C(=O)O)(F)F.CC(C[C@H](N)C=1N=NNN1)(C)C | 3 |
FC1=C(C=O)C=C(C=C1)C>ClCCl.C(=O)([O-])[O-].[Cs+].[Cs+].C(C)(C)(C)[S@@](=O)N>FC1=C(\C=N\[S@](=O)C(C)(C)C)C=C(C=C1)C | 3 |
CC1=CC=C(C=N1)C(=O)OC>C(C)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>CC1=CC=C(C=N1)CO | 3 |
ClC1=C(C(=O)O)C=CC=N1.OCC1OC(C2C1OC(O2)(C)C)N2C1=NC=NC(=C1N=C2)NC(=O)NC2=CC=CC=C2>>CC1(OC2C(O1)C(OC2COC2=C(C(=O)O)C=CC=N2)N2C1=NC=NC(=C1N=C2)NC(=O)NC2=CC=CC=C2)C | 5 |
BrC1C=CC=CC=1C[N:5]1[C:10]2[N:11]=[C:12](SC)[N:13]=[CH:14][C:9]=2[CH:8]=[CH:7][C:6]1=[O:17].O[O:23][S:24]([O-:26])=O.[K+].[CH3:28]O>O>[CH3:28][S:24]([C:12]1[N:13]=[CH:14][C:9]2[CH:8]=[CH:7][C:6](=[O:17])[NH:5][C:10]=2[N:11]=1)(=[O:26])=[O:23] | 2 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[N:19]([C:20]3[CH:25]=[CH:24][C:23]([O:26][CH3:27])=[CH:22][CH:21]=3)[N:18]=[C:17]([N:28]([CH3:30])[CH3:29])[CH:16]=2)=[CH:11][CH:10]=1)C1C=CC=CC=1>C(O)(=O)C.[Pd]>[CH3:29][N:28]([CH3:30])[C:17]1[CH:16]=[C:15]([C:12]2[CH:11]=[CH:10][C:9]([OH:8])=[CH:14][CH:13]=2)[N:19]([C:20]2[C... | 1 |
[C:1]([O:5][C:6](=[O:36])[NH:7][C:8]1([C:12]2[CH:17]=[CH:16][C:15](C3C(=O)C4C(=CC=C(F)C=4)OC=3C3C=CC=CC=3)=[CH:14][CH:13]=2)[CH2:11][CH2:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].I[C:38]1[C:39](=[O:56])[C:40]2[C:41]([O:48][C:49]=1[C:50]1[CH:55]=[CH:54][CH:53]=[CH:52][CH:51]=1)=[N:42][C:43]([O:46][CH3:47])=[CH:44][CH:45]=2>... | 1 |
CN.FC=1C=C(C[C@H](N)C(=O)O)C=CC1>O.C(C)(=O)O.N(=O)[O-].[Na+]>FC=1C=C(C=CC1)C[C@@H](C(=O)O)O | 3 |
C(C)(C)[Si](N1C=C(C=C1)B(O)O)(C(C)C)C(C)C.C(C1=CC=CC=C1)OC1=C(C=CC(=C1)I)N1CC(NS1(=O)=O)=O>>C(C1=CC=CC=C1)OC1=C(C=CC(=C1)C1=CN(C=C1)[Si](C(C)C)(C(C)C)C(C)C)N1CC(NS1(=O)=O)=O | 5 |
Br[C:2]1[N:3]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[C:4]2[C:9]([C:10]=1[CH:11]1[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12]1)=[CH:8][CH:7]=[C:6]([C:17]([O:19][CH3:20])=[O:18])[CH:5]=2.[Li]CCCC.[CH2:33]([Sn:37]([CH2:43][CH2:44][CH2:45][CH3:46])([CH2:39][CH2:40][CH2:41][CH3:42])Cl)[CH2:34][CH2:35][CH3:36]>... | 2 |
C1(CC1)S(=O)(=O)N.C(C)(C)(C)[Si](OC1CN2C(N(CCCCCC=CC3CC3(NC(C2C1)=O)C(=O)O)CC1=CC=C(C=C1)OC)=O)(C)C>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1.C1CCC2=NCCCN2CC1>C(C)(C)(C)[Si](OC1CN2C(N(CCCCCC=CC3CC3(NC(C2C1)=O)C(=O)NS(=O)(=O)C1CC1)CC1=CC=C(C=C1)OC)=O)(C)C | 3 |
C(C)(C)(C)OC(NC(C1=CC=CC=C1)C1=CC(=CC=C1)OCC1=NC(=NO1)C1=CC=C(C=C1)CC1OCCO1)=O>>COC(CC1=CC=C(C=C1)C1=NOC(=N1)COC=1C=C(C=CC1)C(N)C1=CC=CC=C1)OC | 5 |
NC1=C2C(=NC=N1)N(N=C2C)C(C)C2=C(C(=C(C#N)C(=C2)Cl)C2CNC2)OC>N(C)(C)C=O.CCN(CC)CC.ClC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]>NC1=C2C(=NC=N1)N(N=C2C)C(C)C=2C(=C(C(=C(C2)Cl)C#N)C2CN(C2)C(=O)N(C)C)OC | 3 |
[NH2:1][C:2](=[N:8][OH:9])[C:3]([O:5][CH2:6][CH3:7])=[O:4].[CH3:10][N:11]1[C:15]([CH3:16])=[CH:14][C:13]([C:17](O)=O)=[N:12]1.C(N=C=NC(C)C)(C)C>C(Cl)Cl>[CH3:10][N:11]1[C:15]([CH3:16])=[CH:14][C:13]([C:17]2[O:9][N:8]=[C:2]([C:3]([O:5][CH2:6][CH3:7])=[O:4])[N:1]=2)=[N:12]1 | 1 |
FC1(COC1)C1=C(C=NC=C1)NC(OC(C)(C)C)=O>>FC1(COC1)C1=C(C=NC=C1)N | 5 |
N1(N=CC=C1)C1CCN(CC1)C(=O)C=1C=C(C=2C=C(N=CC2C1)OCC1=CC=CC=C1)C(=O)O>N(C)(C)C=O.Cl.C(C)(C)N(C(C)C)CC.N1CCCCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>N1(N=CC=C1)C1CCN(CC1)C(=O)C1=CC(=C2C=C(N=CC2=C1)OCC1=CC=CC=C1)C(=O)N1CCCCC1 | 3 |
FC(C1=CC=C(N)C=C1)(F)F.C(CC#N)#N.FC(C1=CC=C(C=C1)NN=C(C#N)C#N)(F)F>O.NN>NC1=NN=C(C1=NNC1=CC=C(C=C1)C(F)(F)F)N | 3 |
[CH3:1][O:2][C:3]1[CH:27]=[CH:26][C:6]([CH2:7][NH:8][C:9]([C:11]2[S:25][C:14]3[N:15]([CH3:24])[C:16](=[O:23])[N:17]([CH2:20][C:21]#[N:22])[C:18](=[O:19])[C:13]=3[CH:12]=2)=[O:10])=[CH:5][CH:4]=1>O1CCCC1.C(N(CC)CC)C.[Ni]>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([CH2:7][NH:8][C:9]([C:11]2[S:25][C:14]3[N:15]([CH3:24])[C:16](=... | 2 |
[C:1]([C:9]1[N:18]=[CH:17][CH:16]=[CH:15][C:10]=1[C:11]([O:13]C)=[O:12])(=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1>[OH-].[NH4+].S([O-])([O-])(=O)=O.[Cu+2].[Zn]>[CH2:1]([C:9]1[N:18]=[CH:17][CH:16]=[CH:15][C:10]=1[C:11]([OH:13])=[O:12])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
[Br-].OCCCCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CC(CCCCCC)=O>>CC(CCCCC=CO)CCCCCC | 5 |
CC1(C)C(C)(C)OB([C:9]2[CH:10]=[C:11]3[C:15](=[CH:16][CH:17]=2)[CH2:14][C@H:13]([NH:18][S:19]([CH:22]([CH3:24])[CH3:23])(=[O:21])=[O:20])[CH2:12]3)O1.Br[C:27]1[CH:28]=[N:29][CH:30]=[C:31](F)[CH:32]=1.[C:34]([O-])([O-])=O.[Na+].[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 |
COC=1C=C2C(=CNC2=CC1)CC(=O)O.COC=1C=C(CNC)C=CC1>CC#N.CCN(CC)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>COC=1C=C2C(=CNC2=CC1)CCN(C)CC1=CC(=CC=C1)OC | 3 |
C1(CC1)C1=CC(=NN1)NC=1C(=C(C#N)C=C(C1)N[C@@H](C)C1=CC=C(C=C1)F)[N+](=O)[O-]>>NC1=C(C(=O)N)C=C(C=C1NC1=NNC(=C1)C1CC1)N[C@@H](C)C1=CC=C(C=C1)F | 5 |
C([O:3][C:4](=[O:36])[CH:5]([C:10]1[CH:11]=[C:12]([C:26]2[CH:31]=[CH:30][C:29]([C:32]([F:35])([F:34])[F:33])=[CH:28][CH:27]=2)[CH:13]=[C:14]([CH:16]2[CH2:21][CH2:20][CH2:19][N:18]([S:22]([CH3:25])(=[O:24])=[O:23])[CH2:17]2)[CH:15]=1)[CH2:6][CH:7]([CH3:9])[CH3:8])C.[OH-].[K+]>CCO>[CH3:25][S:22]([N:18]1[CH2:19][CH2:20][C... | 1 |
NC=1C(=NON1)C=1N(C2=C(C(=NC(=C2)CNC)C#CC(C)(O)C)N1)CC>>NC=1C(=NON1)C=1N(C2=C(C(=NC(=C2)CN(C(C)=O)C)C#CC(C)(C)O)N1)CC | 5 |
O=C1[N-]C(C2=CC=CC=C12)=O.[K+].BrC=1C=CC2=C(C1)C=1N=C(NC(C1O2)=O)CCl>>BrC=1C=CC2=C(C1)C=1N=C(NC(C1O2)=O)CN2C(C1=CC=CC=C1C2=O)=O | 5 |
CI.C(C1=CC=CC=C1)NC(=O)N1CCN(CC1)C=1C(=NC=NC1)C1=CC=CC=C1>N(C)(C)C=O.c1ccncc1.C(C)(=O)OCC.[H-].[Na+].[Cl-].[NH4+]>C(C1=CC=CC=C1)N(C(=O)N1CCN(CC1)C=1C(=NC=NC1)C1=CC=CC=C1)C | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(CCC)C1=CC(=NC(=N1)Cl)N1C[C@@H](CCC1)N>>C(CCC)C1=CC(=NC(=N1)Cl)N1C[C@@H](CCC1)NC(OC(C)(C)C)=O | 5 |
Cl[C:2]1[N:21]=[CH:20][CH:19]=[CH:18][C:3]=1[C:4]([C:6]1[CH:7]=[C:8]([CH:13]([CH3:17])[C:14]([OH:16])=[O:15])[CH:9]=[CH:10][C:11]=1[OH:12])=[O:5].[OH-].[Na+]>O.[Cu].[Cu](I)I>[O:5]=[C:4]1[C:3]2[C:2](=[N:21][CH:20]=[CH:19][CH:18]=2)[O:12][C:11]2[CH:10]=[CH:9][C:8]([CH:13]([CH3:17])[C:14]([OH:16])=[O:15])=[CH:7][C:6]1=2 | 1 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([Br:8])=[CH:4][C:3]=1[OH:9].[Br:10][CH2:11][CH2:12]Br>[OH-].[Na+]>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([Br:8])=[CH:4][C:3]=1[O:9][CH2:12][CH2:11][Br:10] | 1 |
ClC=1C=C(C=CC1Cl)NC=1C(=CN(C(C1)=O)C)C(=O)O>ClCCl.N.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>ClC=1C=C(C=CC1Cl)NC=1C(=CN(C(C1)=O)C)C(=O)N | 3 |
O1CCN(CC1)C1=CC=C(N)C=C1.OC=C1C(NC2=CC(=CC=C12)C(=O)C1=CC=C(C=C1)NC(=O)C=1SC=CC1)=O>C1CCCO1>N1(CCOCC1)C1=CC=C(C=C1)NC=C1C(NC2=CC(=CC=C12)C(=O)C1=CC=C(C=C1)NC(=O)C=1SC=CC1)=O | 3 |
Br[C:2]1[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[CH:4][C:3]=1[O:10][CH2:11][CH2:12][CH3:13].[CH3:14][N:15](C)C=O>C(OCC)C.C(=O)(O)[O-].[Na+].[C-]#N.[Zn+2].[C-]#N.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)=... | 1 |
[CH:1]([CH2:3][C:4]1[CH:18]=[CH:17][C:7]([O:8][CH2:9][C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])=[CH:6][CH:5]=1)=O.Cl.[NH2:20][CH:21]([CH:23]([OH:31])[C:24]1[CH:29]=[CH:28][C:27]([OH:30])=[CH:26][CH:25]=1)[CH3:22]>>[OH:31][CH:23]([C:24]1[CH:25]=[CH:26][C:27]([OH:30])=[CH:28][CH:29]=1)[CH:21]([NH:20][CH2:1]... | 1 |
C(O[C:6]([N:8]([C:40](OC(C)(C)C)=O)[C:9](=[O:39])[C:10]1[CH:15]=[C:14]([N:16]2[CH2:20][CH2:19][CH2:18][C:17]2=[O:21])[CH:13]=[CH:12][C:11]=1[C:22]([N:24]1[CH2:29][CH2:28][N:27]([C:30]2[C:35]([CH3:36])=[CH:34][C:33]([CH2:37][CH3:38])=[CH:32][N:31]=2)[CH2:26][CH2:25]1)=[O:23])=O)(C)(C)C>O1CCCC1.CNC>[CH2:37]([C:33]1[CH:34... | 1 |
C(C1=CC=CC=C1)Br.COC1=C(C=C(C(=O)N2CC(NCC2)=O)C=C1)C#CC1=NC=CC=C1>C1(=CC=CC=C1)C.N(C)(C)C=O.C[Si](C)(C)[N-][Si](C)(C)C.[K+]>C(C1=CC=CC=C1)N1C(CN(CC1)C(C1=CC(=C(C=C1)OC)C#CC1=NC=CC=C1)=O)=O | 3 |
COC=1C=C(N)C=C(C1)OCCN1CCOCC1.ClC1=NC=CC(=N1)OC1=C2C=CC=NC2=C(C=C1)NC(=O)NC1=CC(=NN1C1=CC(=CC=C1)CP(=O)(C)C)C(C)C>>CP(=O)(C)CC=1C=C(C=CC1)N1N=C(C=C1NC(=O)NC=1C=CC(=C2C=CC=NC12)OC1=NC(=NC=C1)NC1=CC(=CC(=C1)OCCN1CCOCC1)OC)C(C)C | 5 |
COC=1C=C(C=O)C=CC1.C(C=C)#N>O.CC(C)(C)O.N12CCN(CC1)CC2>OC(C(C#N)=C)C1=CC(=CC=C1)OC | 3 |
[CH3:1][S:2][C:3](=[NH:5])[NH2:4].C(=O)([O-])[O-].[Na+].[Na+].[C:12](OCC)(=[O:17])[CH2:13][C:14]([CH3:16])=O.C(O)(=O)C>O>[OH:17][C:12]1[CH:13]=[C:14]([CH3:16])[N:4]=[C:3]([S:2][CH3:1])[N:5]=1 | 1 |
OC1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)O.[N+](=O)([O-])C=1C=C(C(C#N)=CC1)C#N.FC1=CC=C(C=C1)P(C1=CC=CC=C1)(C1=CC=C(C=C1)F)=O>C1(=CC=CC=C1)C.N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C=1C(C#N)=CC=CC1)#N | 3 |
[Si:1]([O:8][CH2:9][C:10]1[CH:15]=[C:14]([C:16]([O:18][CH3:19])=[O:17])[CH:13]=[C:12]([CH:20]=O)[N:11]=1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[CH2:22]([C:24]1[N:25]([CH2:31][CH2:32][CH2:33][C:34]2[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=2)[C:26]([CH2:29][NH2:30])=[N:27][N:28]=1)[CH3:23]>>[Si:1]([O:8][CH2:9][C:... | 2 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[O:11][CH2:10][CH2:9][N:8]3[CH:12]=[C:13]([C:15]4[N:19]([CH:20]([CH3:22])[CH3:21])[N:18]=[CH:17][N:16]=4)[N:14]=[C:7]3[C:6]=2[CH:23]=1.[Cl:24][C:25]1[CH:30]=[CH:29][C:28](B(O)O)=[CH:27][CH:26]=1.C([O-])([O-])=O.[Cs+].[Cs+].O>O1CCOCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=... | 1 |
FC(C=1C=C(C=C(C1)C(F)(F)F)C(C(=O)OC)(C)C)(F)F>>FC(C=1C=C(C=C(C1)C(F)(F)F)C(C(=O)O)(C)C)(F)F | 5 |
C(C1=CC=CC=C1)OCC1(COC1)C1=C(C=CC=C1)F>CO[H].[HH].[Pd]>FC1=C(C=CC=C1)C1(COC1)CO | 3 |
N1CC(=O)NC1=O.[CH:8]1([NH:11][C:12]2[N:17]3[N:18]=[CH:19][C:20](/[CH:21]=[C:22]4/[C:23](=[O:28])[NH:24][C:25](=[O:27])[NH:26]/4)=[C:16]3[N:15]=[C:14](S(C)=O)[N:13]=2)[CH2:10][CH2:9]1.[CH:32]1([CH2:35][NH2:36])[CH2:34][CH2:33]1.O>CN1C(=O)CCC1.C(Cl)Cl>[CH:8]1([NH:11][C:12]2[N:17]3[N:18]=[CH:19][C:20](/[CH:21]=[C:22]4/[C:... | 2 |
F[P-](F)(F)(F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2N=CC=CC=2N=N1.[CH2:25]([O:45][CH:46]([CH2:50][CH3:51])[C:47]([OH:49])=[O:48])[CH2:26][CH2:27][CH2:28]/[CH:29]=[CH:30]\[CH2:31]/[CH:32]=[CH:33]\[CH2:34]/[CH:35]=[CH:36]\[CH2:37]/[CH:38]=[CH:39]\[CH2:40]/[CH:41]=[CH:42]\[CH2:43][CH3:44].O[CH2:53][CH2:54][NH:55][C:56](=[O:62])[O:... | 2 |
O=C1N(C=CC(=C1)C1=NC(=NC=C1)NC1CCOCC1)CC1=CC=C2C=CN(C2=C1)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>N1C=CC2=CC=C(C=C12)CN1C(C=C(C=C1)C1=NC(=NC=C1)NC1CCOCC1)=O | 3 |
ClC1=CC=CC2=C1C(NS2)=O>P(=O)(Cl)(Cl)Cl>ClC1=NSC2=C1C(=CC=C2)Cl | 3 |
N1=CC=C(C=C1)SC1=CC=C(C(=O)OCC)C=C1>C1CCCO1.CO[H].[OH-].[Na+]>N1=CC=C(C=C1)SC1=CC=C(C(=O)O)C=C1 | 3 |
[CH3:1][O:2][C:3]1[CH:17]=[C:16]([C:18]([F:21])([F:20])[F:19])[CH:15]=[C:14]([S:22][CH3:23])[C:4]=1[C:5]([NH:7][CH:8]1[CH2:12][CH2:11][CH2:10][C:9]1=O)=[O:6].[CH3:24][NH:25][CH3:26]>>[CH3:24][N:25]([CH3:26])[CH:9]1[CH2:10][CH2:11][CH2:12][CH:8]1[NH:7][C:5](=[O:6])[C:4]1[C:14]([S:22][CH3:23])=[CH:15][C:16]([C:18]([F:21]... | 1 |
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