smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[NH2:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[CH:10]=[C:9]([OH:12])[CH:8]=[CH:7]2.[CH:13](=O)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1.[O-]S([O-])(=O)=O.[Na+].[Na+]>C1COCC1>[C:14]1(/[CH:13]=[N:1]/[C:2]2[CH:3]=[CH:4][CH:5]=[C:6]3[C:11]=2[CH:10]=[C:9]([OH:12])[CH:8]=[CH:7]3)[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1 | 2 |
[CH3:1][N:2]1[C:6]2[N:7]=[C:8]3[S:14][CH2:13][CH2:12][N:9]3[C:10](=O)[C:5]=2[CH:4]=[N:3]1.COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:24])=CC=1>C1(C)C=CC=CC=1>[CH3:1][N:2]1[C:6]2[N:7]=[C:8]3[S:14][CH2:13][CH2:12][N:9]3[C:10](=[S:24])[C:5]=2[CH:4]=[N:3]1 | 1 |
O[CH2:2][C:3]1([C:18]2[C:27]([OH:28])=[CH:26][C:21]3[N:22]=[C:23]([CH3:25])[S:24][C:20]=3[CH:19]=2)[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[N:5]([CH2:12][CH2:13][CH2:14][CH2:15][CH3:16])[C:4]1=[O:17].ClC1C=CC(Cl)=C2C=1C(C1C(O)=CC3OCOC=3C=1)(CO)C(=O)N2CCCCC>>[CH3:25][C:23]1[S:24][C:20]2[CH:19]=[C:18]3[C:3]4([CH2:2][O... | 1 |
ClC=1C=CC(=C(C1)C1=C(C=NN1COCC[Si](C)(C)C)[N+](=O)[O-])OC(F)F>O.[Fe].CCO[H].[Cl-].[NH4+]>ClC=1C=CC(=C(C1)C1=C(C=NN1COCC[Si](C)(C)C)N)OC(F)F | 3 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)C1=CC(=C(C=C1)[N+](=O)[O-])N1CCC(CC1)C>O.[Fe].CCO[H].[Cl-].[NH4+]>C(C)(C)(C)OC(=O)N1CCC(=CC1)C1=CC(=C(C=C1)N)N1CCC(CC1)C | 3 |
C1(CC1)[Mg]Br.FC=1C=C2CCC(C2=CC1)=O>>C1(CC1)C1(CCC2=CC(=CC=C12)F)O | 5 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.N[C@@H](C(=O)NC=1C=NC(=CC1)OC1=CC=CC2=C1C(=NO2)CC)CC>ClCCl.CCN(CC)CC>C(C)[C@@H]1C(N(C(N1)=O)C=1C=NC(=CC1)OC1=CC=CC2=C1C(=NO2)CC)=O | 3 |
[Cl:1][C:2]1[N:7]=[CH:6][C:5]([C:8](=[CH:16]N(C)C)[C:9]([C:11]2[O:12][CH:13]=[CH:14][CH:15]=2)=O)=[CH:4][CH:3]=1.Cl.[NH2:21][C:22]([NH2:24])=[NH:23].C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O.O>[Cl:1][C:2]1[N:7]=[CH:6][C:5]([C:8]2[C:9]([C:11]3[O:12][CH:13]=[CH:14][CH:15]=3)=[N:23][C:22]([NH2:24])=[N:21][CH:16]=2)=[CH:4][CH:3]=... | 1 |
ClC1=C(N=C2N1C=C(C=C2C(F)(F)F)C2CC2)C(=O)O.OC(=O)C(F)(F)F.O[C@@H]1CNCC[C@H]1N1C(OCC1)=O>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=C(N=C2N1C=C(C=C2C(F)(F)F)C2CC2)C(=O)N2C[C@H]([C@@H](CC2)N2C(OCC2)=O)O | 3 |
BrC=1C=C2C(=CN(C2=CC1)CC(=O)OCC)CC#N>>C(#N)CC1=CN(C2=CC=C(C=C12)C1=CC=CC=C1)CC(=O)OCC | 5 |
BrC1=CC=C(C=C1)CCBr.[N+](=O)([O-])C1=CC=C(C=C1)CCN1CCNCC1>N(C)(C)C=O.CCN(CC)CC>BrC1=CC=C(C=C1)CCN1CCN(CC1)CCC1=CC=C(C=C1)[N+](=O)[O-] | 3 |
[C:1]([C:5]1[S:9][C:8](=[NH:10])[NH:7][C:6]=1[CH3:11])([CH3:4])([CH3:3])[CH3:2].C(N(CC)CC)C.[Cl:19][C:20]1[CH:21]=[CH:22][C:23]([O:29][CH3:30])=[C:24]([CH:28]=1)[C:25](Cl)=[O:26]>O1CCCC1>[C:1]([C:5]1[S:9]/[C:8](=[N:10]\[C:25](=[O:26])[C:24]2[CH:28]=[C:20]([Cl:19])[CH:21]=[CH:22][C:23]=2[O:29][CH3:30])/[NH:7][C:6]=1[CH3... | 1 |
BrC=1C=C(OCC(=O)NCCNC(OC(C)(C)C)=O)C=CC1>Cl.O(C(C)(C)C)C.O1CCOCC1>Cl.NCCNC(COC1=CC(=CC=C1)Br)=O | 3 |
BrC(C1=C(C=C(C(=O)N(NC(C2=C(C(=CC=C2)OC)C)=O)[C@@H](C(C)(C)C)CC)C=C1)B1OC(C(O1)(C)C)(C)C)Br>CO[H].ClCCl.C[O-].[Na+]>COC(C1=C(C=C(C(=O)N(NC(C2=C(C(=CC=C2)OC)C)=O)[C@@H](C(C)(C)C)CC)C=C1)B1OC(C(O1)(C)C)(C)C)OC | 3 |
C(CCC)N(C(=O)C=1N=C(N(C1)CCC1=CC=CC=C1)C1=C(C=C(C(=O)OC)C=C1)C(=O)N1CC2=CC=CC=C2C[C@H]1CO)CCCC>O.C1CCCO1.CO[H].O[Li].O>C(CCC)N(C(=O)C=1N=C(N(C1)CCC1=CC=CC=C1)C1=C(C=C(C(=O)O)C=C1)C(=O)N1CC2=CC=CC=C2C[C@H]1CO)CCCC | 3 |
ClC1=CC=C(C=C1)N1N=C(C=C1)O.BrCC1=C(C=CC=C1C(F)F)N1N=NN(C1=O)C>CC#N.C([O-])([O-])=O.[K+].[K+]>ClC1=CC=C(C=C1)N1N=C(C=C1)OCC1=C(C=CC=C1C(F)F)N1N=NN(C1=O)C | 3 |
FC1C(O[C:9](=[O:31])[C:10]2[C:19]([NH:20][C:21]3[CH:26]=[CH:25][C:24]([I:27])=[CH:23][C:22]=3[CH3:28])=[C:18]([F:29])[C:17]([F:30])=[C:12]([C:13]([NH:15][CH3:16])=[O:14])[CH:11]=2)=C(F)C(F)=C(F)C=1F.Cl.C1(C[NH2:41])CC1.C(N(CC)C(C)C)(C)C.[CH2:51]1[CH2:55][O:54][CH2:53][CH2:52]1>>[CH:51]1([CH2:55][O:54][NH:41][C:9](=[O:3... | 1 |
C(C)(C)(C)OC(C1=CC(=C(C=C1)CC)[N+](=O)[O-])=O>>C(C)(C)(C)OC(=O)C1=CC(=C(C=C1)C(CO)C)[N+](=O)[O-] | 5 |
BrC=1C=C(C(N(C1)CC)=O)C(=O)OCC>ClCCl.O1CCOCC1.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+]>C(C)OC(=O)C=1C(N(C=C(C1)B1OC(C(O1)(C)C)(C)C)CC)=O | 3 |
ClC1=C(C=CC=C1)B(O)O.ClC=1N2C=CC(C(=C2C=CC1)C1=C(C=CC=C1Cl)Cl)=O>c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C([O-])([O-])=O.[Na+].[Na+].COCCOC>ClC1=C(C=CC=C1)C=1N2C=CC(C(=C2C=CC1)C1=C(C=CC=C1Cl)Cl)=O | 3 |
CC1=CC=C(CN)C=C1.C(C)(C)(C)OC(=O)N1C[C@H](CCC1)C(=O)O>>CC1=CC=C(CNC(=O)[C@@H]2CN(CCC2)C(=O)OC(C)(C)C)C=C1 | 5 |
C(C)(=O)C1=CC(=C(C(=O)O)C=C1)C>N(C)(C)C=O.ClCCl.C(C(=O)Cl)(=O)Cl>C(C)(=O)C1=CC(=C(CCl)C=C1)C | 3 |
CC1=CC=C(C=C1)S(=O)(=O)NN=C1[C@]2(C)[C@@H](CC1)[C@@H]1CC[C@H]3C[C@@H]([C@H](C[C@]3(C)[C@H]1[C@@H](C2)N(C)C)OCC)O>C1CCCO1.C(C)OCC.C[Li]>CN(C)[C@H]1[C@@H]2[C@]3(C[C@@H]([C@H](C[C@@H]3CC[C@H]2[C@@H]2CC=C[C@@]2(C)C1)O)OCC)C | 3 |
FCC(=O)Cl.ClC=1C=CC2=C([C@H](O[C@@H](C(N2)=NN)CC(=O)OCC)C2=C(C(=CC=C2)OC)OC)C1>C1CCCO1>ClC=1C=CC2=C([C@H](O[C@@H](C(N2)=NNC(CF)=O)CC(=O)OCC)C2=C(C(=CC=C2)OC)OC)C1 | 3 |
FC=1C=CC=C2CCC(C12)CN1CCC(CC1)OC1=CC=C(C=C1)F>C(C)OCC.CO[H].ClCCl.Cl>Cl.FC=1C=CC=C2CCC(C12)CN1CCC(CC1)OC1=CC=C(C=C1)F | 3 |
OC[C@H]1CN(CCN1)C(=O)OC(C)(C)C.BrCC(=O)C=1C(=C(C#N)C(=CC1)F)C>>C(C)(C)(C)OC(=O)N1C[C@@H]2CO[C@@](CN2CC1)(O)C1=C(C(=C(C=C1)F)C#N)C | 5 |
CC1(CC1)OC1=CC2=C(N(N=C2C=C1)COCC[Si](C)(C)C)C1=CC(=NC=N1)N1CC(OCC1)CCO>O.C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>CC1=CC=C(C=C1)S(=O)(=O)OCCC1CN(CCO1)C1=NC=NC(=C1)C=1N(N=C2C=CC(=CC12)OC1(CC1)C)COCC[Si](C)(C)C | 3 |
[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[C:4](I)[CH:3]=1.[C:10]([C@H:12]1[CH2:16][CH2:15][CH2:14][N:13]1[C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])#[CH:11]>>[NH2:6][C:5]1[CH:7]=[CH:8][C:2]([Br:1])=[CH:3][C:4]=1[C:11]#[C:10][C@H:12]1[CH2:16][CH2:15][CH2:14][N:13]1[C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:... | 1 |
C[C:2](C)=[CH:3][C:4]([NH2:6])=[O:5].CC12CC3(N)CC(CC(C)(C3)C1)C2.[C:21]([O:25][CH2:26][C:27]1C=CC=CC=1)(=O)[CH:22]=C.C[C@@]12C(C(C([O-])=O)=C)C[C@H](C1(C)C)CC2.C(OC1CCCCC1)(=O)C=C.C(OC12CC3CC(CC(C3)C1)C2)(=O)C=C>>[C:4]([N:6]1[CH2:27][CH2:26][O:25][CH2:21][CH2:22]1)(=[O:5])[CH:3]=[CH2:2] | 2 |
ClC1=CC(=C(C=C1)C1=NSC(=N1)CO)OC>>BrCC1=NC(=NS1)C1=C(C=C(C=C1)Cl)OC | 5 |
C(CCC)S(=O)(=O)Cl.ClC1=C(C(=O)N[C@@H](CC2=CC=C(C=C2)C2CCNCC2)C(=O)OC)C(=CC=C1)Cl>>C(CCC)S(=O)(=O)N1CCC(CC1)C1=CC=C(C[C@H](NC(C2=C(C=CC=C2Cl)Cl)=O)C(=O)O)C=C1 | 5 |
Cl[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:8][CH:9]([CH2:13][CH3:14])[CH2:10][Mg]Br.Cl.[Cl-].[Na+]>[Ni].CCOCC>[CH3:8][CH:9]([CH2:13][CH3:14])[CH2:10][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
CC1(OB(OC1(C)C)C=1C=C(C=CC1)CC#N)C.FC(S(=O)(=O)OC1=NN(C2=C1C(=NC=C2)OC)C2CCCC2)(F)F>C([O-])([O-])=O.[Na+].[Na+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C1(CCCC1)N1N=C(C=2C(=NC=CC21)OC)C=2C=C(C=CC2)CC#N | 3 |
BrC1=C(C=C(C=C1)C1(CC1)C#N)F.CC1(OB(OC1(C)C)C1=CC=C(C=C1)C(C)(C)O)C>>FC1=C(C=CC(=C1)C1(CC1)C#N)C1=CC=C(C=C1)C(C)(C)O | 5 |
CC(C(=O)OC1=C(C=C(C=C1)P(=O)(CP(=O)(OCC)OCC)OCC)C(CC(=O)OCC1=CC=CC=C1)(C)C)C>CO[H].[HH].[Pd]>CC(C(=O)OC1=C(C=C(C=C1)P(=O)(CP(=O)(OCC)OCC)OCC)C(CC(=O)O)(C)C)C | 3 |
NC1=C(C=NN1)C(=O)OC.FC=1C=C(C=NC1)C(CC(=O)OC)=O>>FC=1C=C(C=NC1)C1=NC=2N(C(=C1)O)N=CC2C(=O)OC | 5 |
[F:1][C:2]1[CH:3]=[C:4]([C@H:12]([NH:18][C:19]([C:21]2[CH:30]=[C:29]3[C:24]([CH:25]=[N:26][C:27]([NH:31][CH:32]4CCOC[CH2:33]4)=[N:28]3)=[CH:23][CH:22]=2)=[O:20])[C@@H:13]2[CH2:17][CH2:16][CH2:15][NH:14]2)[CH:5]=[CH:6][C:7]=1C(F)(F)F.FC1C=C([C@@H](NC(C2C=C3C(C=NC(NC(C)C)=N3)=CC=2)=O)[C@@H]2CCCN2)C=CC=1[C:45]([F:48])([F:... | 1 |
[C:1]([O:5][C:6]([N:8]1[CH:13]([CH:14]([OH:26])[CH:15]([N+:23]([O-])=O)[CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH:12]2[CH:27]([CH2:28][O:29][CH3:30])[CH:9]1[CH2:10][CH2:11]2)=[O:7])([CH3:4])([CH3:3])[CH3:2].[BH4-].[Na+]>CO.[Ni](Cl)Cl>[C:1]([O:5][C:6]([N:8]1[CH:13]([CH:14]([OH:26])[CH:15]([NH2:23])[CH2:1... | 1 |
C(O[C:4]([C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13][C:14]2[C:15]([C:21]3[CH:26]=[CH:25][C:24]([F:27])=[CH:23][CH:22]=3)=[N:16][O:17][C:18]=2[CH2:19][OH:20])=[CH:8][N:7]=1)=[O:5])C.[F:28][C:29]([F:33])([F:32])[CH2:30][NH2:31]>>[F:28][C:29]([F:33])([F:32])[CH2:30][NH:31][C:4]([C:6]1[CH:11]=[CH:10][C:9]([O:12][CH2:13][C:14... | 1 |
C([O:5][C:6]([CH:8]1[CH2:10][CH:9]1[C:11]1[CH:16]=[CH:15][C:14]([O:17][C:18]([F:21])([F:20])[F:19])=[C:13]([C:22]2[CH:31]=[C:30]3[C:25]([C:26]([CH3:36])([CH3:35])[CH2:27][C:28](=[O:34])[N:29]3[CH2:32][CH3:33])=[CH:24][C:23]=2[CH3:37])[CH:12]=1)=[O:7])(C)(C)C>C(Cl)Cl.C(O)(C(F)(F)F)=O>[CH2:32]([N:29]1[C:30]2[C:25](=[CH:2... | 1 |
C(#N)C=1C(=NC(=C(C(=O)OCC)C1)C)N1CC(C1)(C)C(=O)OC>>C(#N)C=1C(=NC=C(C1C)C(=O)OCC)N1CC(C1)(C(=O)O)C | 5 |
CC=1SC(=CC1)B(O)O.BrC=1C(N(C(=NC1C)C1=C(C=CC=C1)OCC1=CC=CC=C1)CCC1=CC=CC=C1)=O>C1(=CC=CC=C1)C.O.CCO[H].C([O-])([O-])=O.[Na+].[Na+].[Pd].C(C)(C)(C)P(C(C)(C)C)C(C)(C)C.C(C)(C)(C)P(C(C)(C)C)C(C)(C)C>CC1=C(C(N(C(=N1)C1=C(C=CC=C1)OCC1=CC=CC=C1)CCC1=CC=CC=C1)=O)C=1SC(=CC1)C | 3 |
C(C1=CC=CC=C1)OC1=C(C=C2C(=CC=NC2=C1)OC1=NC=C(C=C1)[N+](=O)[O-])OC>>COC=1C=C2C(=CC=NC2=CC1O)OC1=NC=C(C=C1)[N+](=O)[O-] | 5 |
OC1CCNCC1.C1=CC=CC=2C3=CC=CC=C3C(C12)COC(=O)N[C@H](CC(=O)O)CSC1=CC=CC=C1>N(C)(C)C=O.ClCCl.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>C1=CC=CC=2C3=CC=CC=C3C(C12)COC(N[C@@H](CSC1=CC=CC=C1)CC(=O)N1CCC(CC1)O)=O | 3 |
C(C)(C)[Si](OC[C@H]([C@@H]([C@@H](C(SCC)SCC)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)(C(C)C)C(C)C>>C(C1=CC=CC=C1)O[C@H](C=O)[C@H]([C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OCC1=CC=CC=C1)OCC1=CC=CC=C1 | 5 |
COC=1C=C2C(=C(C=NC2=CC1OC)[N+](=O)[O-])OC=1C=C2C=CC=C(C2=CC1)C(=O)O>CO[H].[OH-].[Na+].[HH].[Pd]>NC=1C=NC2=CC(=C(C=C2C1OC=1C=C2C=CC=C(C2=CC1)C(=O)O)OC)OC | 3 |
C(#N)CNC(=O)[C@H](CC1=C(C=CC=C1F)F)NC(=O)C1=CC2=C(N(N=C2C(F)(F)F)C)S1>C1(=NC(=CC=C1)C)C.ClCCl.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>C(#N)CNC(=O)[C@H](CC(C)C)NC(=O)C=1C=CC(=NC1)OS(=O)(=O)C(F)(F)F | 3 |
ClC=1C=C2C(=CC1)NC(C21CCN(CC1)CCCl)=O.CS(=O)(=O)CCCN1N=CC2=CC(=CC=C12)O>C([O-])([O-])=O.[K+].[K+].CC(=O)C.[I-].[Na+]>ClC=1C=C2C(=CC1)NC(C21CCN(CC1)CCOC=1C=C2C=NN(C2=CC1)CCCS(=O)(=O)C)=O | 3 |
C12(CC3CC(CC(C1)C3)C2)N.C(C)(C)(C)OC(=O)NC(SC)=NC(=O)OC(C)(C)C>N(C)(C)C=O.[Hg]Cl>C12(CC3CC(CC(C1)C3)C2)NC(=N)N | 3 |
[F:1][C:2]1[CH:3]=[C:4]([C:9]2[CH:10]=[C:11]3[C:18]4([CH:22]=[C:21]([F:23])[C:20](=O)[NH:19]4)[C:17]([CH3:26])([CH3:25])[CH2:16][O:15][C:12]3=[CH:13][CH:14]=2)[CH:5]=[C:6]([F:8])[CH:7]=1.P12(SP3(SP(SP(S3)(S1)=S)(=S)S2)=S)=S.[NH3:41].C(OO)(C)(C)C>N1C=CC=CC=1>[F:1][C:2]1[CH:3]=[C:4]([C:9]2[CH:10]=[C:11]3[C:18]4([CH:22]=[... | 2 |
ON=CC1=C(C(N(CO1)C(C)(C1=CC(=CC(=C1)Cl)Cl)C)=O)C1=CC=CC=C1>O.C(C)(=O)O>C(C)(=O)ON=CC1=C(C(N(CO1)C(C)(C1=CC(=CC(=C1)Cl)Cl)C)=O)C1=CC=CC=C1 | 3 |
CC=1OC(=C(N1)C(=O)OCC)C1=C(C=C(C(=C1)F)F)F>O1CCOCC1.[OH-].[Li+]>CC=1OC(=C(N1)C(=O)O)C1=C(C=C(C(=C1)F)F)F | 3 |
ClC1=CC=CC=2N=C(OC21)C2=CC=C(N)C=C2>C1CCCO1.C1(=CC=NC=C1)N(C)C.CCN(CC)CC>ClC1=CC=CC=2N=C(OC21)C2=CC=C(C=C2)NC(=O)C2=CC=NN2C | 3 |
[Br-].C[Mg+].ClC=1C(=NC=C(C1)O)C(C)=O>C1CCCO1.C(C)OCC>ClC=1C=C(C=NC1C(C)(C)O)O | 3 |
[NH2:1][C:2]1[N:7]2[CH:8]=[CH:9][N:10]=[C:6]2[C:5]([C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([C:17]#[C:18][C@:19]3([OH:26])[CH2:23][CH2:22][N:21]([CH3:24])[C:20]3=[O:25])[CH:12]=2)=[N:4][C:3]=1[C:27]([O:29]C)=O.[NH3:31]>>[NH2:1][C:2]1[N:7]2[CH:8]=[CH:9][N:10]=[C:6]2[C:5]([C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([C:17]#[C:18][C@... | 2 |
[C:1]([C:3]1[N:8]=[C:7]([Cl:9])[N:6]=[C:5](Cl)[C:4]=1[Cl:11])#[N:2].[NH:12]1[CH2:17][CH2:16][S:15](=[O:18])[CH2:14][CH2:13]1>>[C:1]([C:3]1[N:8]=[C:7]([Cl:9])[N:6]=[C:5]([N:12]2[CH2:17][CH2:16][S:15](=[O:18])[CH2:14][CH2:13]2)[C:4]=1[Cl:11])#[N:2] | 1 |
C([N:8]1[C@@H:13]([CH3:14])[CH2:12][N:11]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[C@H:10]([CH3:22])[CH2:9]1)C1C=CC=CC=1.C(O)=O>CO.[C].[Pd]>[CH3:22][C@@H:10]1[CH2:9][NH:8][C@@H:13]([CH3:14])[CH2:12][N:11]1[C:15]([O:17][C:18]([CH3:20])([CH3:19])[CH3:21])=[O:16] | 1 |
COC(=O)C=1C=C(C(=C2C1CC(O2)(C)C)Br)O>>COC(=O)C=1C=C(C=C2C1CC(O2)(C)C)O | 5 |
C(C)(C)(C)OC1=NC(=C(C=O)C=C1F)F>O.C(C)(=O)OCC.O.NN.CN1C(CCC1)=O>C(C)(C)(C)OC1=C(C=C2C(=N1)NN=C2)F | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.N1C(CCCC1)C1=C(C=CC=C1)CO>ClCCl.C(C)(C)N(C(C)C)CC>OCC1=C(C=CC=C1)C1N(CCCC1)C(=O)OC(C)(C)C | 3 |
I[C:2]1[CH:8]=[CH:7][CH:6]=[CH:5][C:3]=1[NH2:4].C([Sn](CCCC)(CCCC)[C:14]1[O:15][CH:16]=[CH:17][N:18]=1)CCC>O1CCOCC1.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>[O:15]1[CH:16]=[CH:17][N:18]=[C:1... | 2 |
C(C)OC(C=CC=1N(C2=CC=C(C=C2C1)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)OC1CCCC1)=O>>C(C)OC(CCC=1N(C2=CC=C(C=C2C1)C1=CC=C(C=C1)C(C)(C)C)C1=CC=C(C=C1)OC1CCCC1)=O | 5 |
C([O:3][C:4]([C:6]1[CH:7]=[CH:8][C:9]2[N:10]([C:12]([S:15][C:16]3[CH:17]=[C:18]4[C:23](=[CH:24][CH:25]=3)[N:22]=[CH:21][C:20]([N:26]3[CH2:31][CH2:30][O:29][CH2:28][CH2:27]3)=[CH:19]4)=[N:13][N:14]=2)[CH:11]=1)=[CH2:5])C.Cl.C([O-])(O)=O.[Na+]>C1COCC1>[O:29]1[CH2:28][CH2:27][N:26]([C:20]2[CH:21]=[N:22][C:23]3[C:18]([CH:1... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([CH:9]2[NH:14][C:13](=[O:15])[C:12]([CH3:17])([CH3:16])[C:11](=[O:18])[CH2:10]2)[CH:5]=[C:6]([F:8])[CH:7]=1.[BH4-].[Na+]>C1COCC1.CO>[F:8][C:6]1[CH:5]=[C:4]([C@H:9]2[NH:14][C:13](=[O:15])[C:12]([CH3:16])([CH3:17])[C@@H:11]([OH:18])[CH2:10]2)[CH:3]=[C:2]([F:1])[CH:7]=1 | 1 |
[OH:1][N:2]=[C:3](Cl)[C:4]1[CH:9]=[N:8][CH:7]=[CH:6][N:5]=1.[Cl:11][C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([C:18]#[CH:19])[CH:13]=1.N>>[Cl:11][C:12]1[CH:13]=[C:14]([C:18]2[O:1][N:2]=[C:3]([C:4]3[CH:9]=[N:8][CH:7]=[CH:6][N:5]=3)[CH:19]=2)[CH:15]=[CH:16][CH:17]=1 | 1 |
FC1=C(CN2C(=NC3=C2C=CC=C3N(C(C)=O)C)C3=C(C=CC=C3F)F)C(=CC=C1)F>>FC1=C(CN2C(=NC3=C2C=CC=C3NC)C3=C(C=CC=C3F)F)C(=CC=C1)F | 5 |
ClCC(=O)Cl.C(CCCC\C=C/C\C=C/C\C=C/CCCCC)O>ClCCl.CCN(CC)CC>C(CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(CCl)=O | 3 |
N[C@H]1CC[C@H](CC1)O.BrC1=CC(=C(C=C1)N1C[C@H](CCC1)NC(CC(=O)O)=O)F>>BrC1=CC(=C(C=C1)N1C[C@H](CCC1)NC(CC(=O)N[C@@H]1CC[C@@H](CC1)O)=O)F | 5 |
C1(CCCCCC1)CN.ClC=1C=CC2=C(C(OC(=N2)C2=CC=CC3=CC=CC=C23)=O)C1>>ClC1=CC(=C(C=C1)NC(=O)C1=CC=CC2=CC=CC=C12)C(=O)NCC1CCCCCC1 | 5 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)Cl.CN(CC(CS(=O)(=O)N)C)C>O.C1CCCO1.[H-].[Na+]>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)NS(=O)(=O)CC(CN(C)C)C | 3 |
C(C1=CC=CC=C1)(=O)C1=CC=C(C(=O)O)C=C1.Cl.O1C=CC2=C1CNCC2>ClCCl.CCN(CC)CC.[OH-].[Na+].P(OCC)(OCC)(=O)C#N>C(C1=CC=CC=C1)(=O)C1=CC=C(C(=O)N2CC3=C(CC2)C=CO3)C=C1 | 3 |
[OH-].[Na+].[Cl:3][C:4]1[C:9]([Cl:10])=[C:8]([Cl:11])[N:7]=[C:6]([C:12]([OH:14])=O)[CH:5]=1.C1(C)C=CC=CC=1.S(Cl)([Cl:24])=O>CN(C=O)C>[Cl:3][C:4]1[C:9]([Cl:10])=[C:8]([Cl:11])[N:7]=[C:6]([C:12]([Cl:24])=[O:14])[CH:5]=1 | 1 |
C(C1=CC=CC=C1)OC1=C(C=CC=C1)C(=O)C1=NC(=CC=C1)C1=CC=CC=C1>C1CCCO1.C[Li].[Br-].[Li+]>C(C1=CC=CC=C1)OC1=C(C=CC=C1)C(C)(O)C1=NC(=CC=C1)C1=CC=CC=C1 | 3 |
COC(C)(C)C.[CH3:7][CH:8]([CH3:20])[C:9]([O:11][CH:12]([O:16][C:17]([CH3:19])=[S:18])[CH:13]([CH3:15])[CH3:14])=[O:10]>O>[CH3:7][CH:8]([CH3:20])[C:9]([O:11][C@@H:12]([O:16][C:17]([CH3:19])=[S:18])[CH:13]([CH3:14])[CH3:15])=[O:10] | 1 |
FC1=CC(=CC(=N1)NNC(C(CNC(OC(C)(C)C)=O)C1=CC=CC=C1)=O)C1=CC(=NC=C1)NC=1N(N=CC1)C>>FC1=CC(=CC=2N1C(=NN2)C(CNC(OC(C)(C)C)=O)C2=CC=CC=C2)C2=CC(=NC=C2)NC=2N(N=CC2)C | 5 |
S1C=CC2=C1OC1=C(NC2=O)C=CC=C1>[Al](Cl)(Cl)Cl.C(C)(=O)Cl.ClCCCl>C(C)(=O)C1=CC2=C(OC3=C(NC2=O)C=CC=C3)S1 | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([C:9]([CH3:13])([CH3:12])[C:10]#N)[CH:5]=[CH:6][C:7]=1[F:8].CC(C[AlH]CC(C)C)C.C1C[O:26]CC1>>[Br:1][C:2]1[CH:3]=[C:4]([C:9]([CH3:13])([CH3:12])[CH:10]=[O:26])[CH:5]=[CH:6][C:7]=1[F:8] | 1 |
C(OC([N:8]1[CH2:36][CH2:35][C:11]2[C:12]3[C:17](OS(C4C=CC=CC=4)(=O)=O)=[N:16][C:15]([C:28]4[CH:33]=[CH:32][N:31]=[CH:30][CH:29]=4)=[N:14][C:13]=3[S:34][C:10]=2[CH2:9]1)=O)(C)(C)C.S(Cl)(Cl)(=O)=O.[C:42]1(S(Cl)(=O)=O)[CH:47]=[CH:46]C=CC=1.CC[N:54]([CH:58](C)C)C(C)C.CN1CC[O:65]CC1.C[N:69]([CH:71]=[O:72])[CH3:70]>CN(C1C=CN... | 2 |
ClC1=C(C=C(C=C1)[N+](=O)[O-])[C@]1(N=C(OCC1(F)F)N)C>C1CCCO1.[HH].[Ni]>NC=1C=CC(=C(C1)[C@]1(N=C(OCC1(F)F)N)C)Cl | 3 |
[Br-].C[Mg+].CN1C=CC2=NC(=C(C=C21)N2CCOCC2)C#N>C1CCCO1.[Na+].[BH4-]>CN1C=CC2=NC(=C(C=C21)N2CCOCC2)C(C)N | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.COC1=CC=C(CN2N=CC3=C2N=CC=C3O)C=C1>N(C)(C)C=O.[H-].[Na+].C1=CC=C(C=C1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F>COC1=CC=C(CN2N=CC=3C2=NC=CC3N3CCN(CC3)C(=O)OC(C)(C)C)C=C1 | 3 |
FC(OC1=C(C=C(OC=2C=NN(C2)CC2(CN(C2)C(=O)OC(C)(C)C)O)C=C1)C1=NN(C=C1NC(=O)C=1C=NN2C1N=CC=C2)C)F>C(=O)(C(F)(F)F)O.FC(C(C(F)(F)F)O)(F)F>FC(OC1=C(C=C(C=C1)OC=1C=NN(C1)CC1(CNC1)O)C1=NN(C=C1NC(=O)C=1C=NN2C1N=CC=C2)C)F | 3 |
BrC1=CC=C(N=N1)N>>C1(=CC=CC=C1)C1=CC=C(N=N1)N | 5 |
COC(=O)C1=C(C=CC(=C1)OC1=CC=CC=C1)C1=C(N=CO1)C(=O)OCC>CO[H].Cl>OC1=C(NC(C2=CC(=CC=C12)OC1=CC=CC=C1)=O)C(=O)OCC | 3 |
C[O:2][C:3](=[O:40])[CH2:4][CH2:5][N:6]([CH2:29][CH2:30][CH2:31][CH2:32][N:33]([CH2:37][CH2:38][CH3:39])[CH2:34][CH2:35][CH3:36])[CH2:7][C:8]1[CH:13]=[CH:12][C:11]([CH2:14][N:15]([CH2:23][C:24]2[NH:25][CH:26]=[CH:27][N:28]=2)[CH2:16][C:17]2[N:18]([CH3:22])[CH:19]=[CH:20][N:21]=2)=[CH:10][CH:9]=1.Cl>CO>[CH2:37]([N:33]([... | 1 |
C(C)N1C[C@@H](CCC1)N.FC(OC1=C(C=CC(=C1)C(F)(F)F)C=1C=2N(C(=NN1)SC)C=NC2)F>CS(=O)C.C(C)(C)N(C(C)C)CC>FC(OC1=C(C=CC(=C1)C(F)(F)F)C=1C=2N(C(=NN1)N[C@H]1CN(CCC1)CC)C=NC2)F | 3 |
C(C1=CC=C(C=O)C=C1)=O.NC=1C=C(OCCCC#N)C=CC1N>CO[H].S([O-])(O)=O.[Na+]>C(#N)CCCOC=1C=CC2=C(NC(=N2)C2=CC=C(C=C2)C2=NC3=C(N2)C=C(C=C3)OCCCC#N)C1 | 3 |
BrC=1C=C(SC1)C1(OCCO1)C>N(C)(C)C=O.C(C)OCC.C(CCC)[Li].CCCCCC>CC1(OCCO1)C1=CC(=CS1)C=O | 3 |
[CH3:1][C:2]1([CH3:16])[C:10]2[C:5](=[CH:6][C:7]([C:11]([O:13]C)=[O:12])=[CH:8][CH:9]=2)[NH:4][C:3]1=[O:15].Cl>O>[CH3:1][C:2]1([CH3:16])[C:10]2[C:5](=[CH:6][C:7]([C:11]([OH:13])=[O:12])=[CH:8][CH:9]=2)[NH:4][C:3]1=[O:15] | 2 |
C(C#C)C1N=NN=C1.C(C)(C)(C)OC(C1=CC=C(C=C1)CN1C(C2=CC(=CC=C2C=C1)Br)=O)=O>>C(C)(C)(C)OC(C1=CC=C(C=C1)CN1C(C2=CC(=CC=C2C=C1)C#CCN1C=NC=C1)=O)=O | 5 |
C(OC)(OC)OC.FC=1C=C(C=CC1OC)C(CC(=O)OC)=O>CO[H].O.C1(=CC=C(C=C1)S(=O)(=O)O)C>FC=1C=C(C=CC1OC)C(CC(=O)OC)(OC)OC | 3 |
Cl[C:2]1[N:3]=[N:4][C:5]([N:8]2[CH2:13][CH2:12][N:11]([CH:14]([CH3:16])[CH3:15])[CH2:10][CH2:9]2)=[CH:6][CH:7]=1.[OH:17][C:18]1[CH:23]=[CH:22][C:21](B(O)O)=[CH:20][CH:19]=1>>[CH:14]([N:11]1[CH2:12][CH2:13][N:8]([C:5]2[N:4]=[N:3][C:2]([C:21]3[CH:22]=[CH:23][C:18]([OH:17])=[CH:19][CH:20]=3)=[CH:7][CH:6]=2)[CH2:9][CH2:10]... | 1 |
[F:1][C:2]1[CH:28]=[CH:27][C:5]([CH2:6][N:7]2[C:15]3[C:10](=[CH:11][C:12]([C:16]4[CH:21]=[CH:20][C:19]([O:22][C:23]([F:26])([F:25])[F:24])=[CH:18][CH:17]=4)=[CH:13][CH:14]=3)[CH:9]=[CH:8]2)=[CH:4][CH:3]=1.[C:29](Cl)(=[O:33])[C:30](Cl)=[O:31].[OH2:35]>>[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:6][N:7]2[C:15]3[C:10](=[CH:11][C:... | 1 |
CC(OC(/N=N/C(OC(C)C)=O)=O)C.[OH:15][C:16]1[CH:17]=[CH:18][C:19]([O:31][CH2:32][C:33]2[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=2)=[C:20]([CH:30]=1)[C:21]([NH:23][C:24]1[CH:25]=[N:26][CH:27]=[CH:28][CH:29]=1)=[O:22].[CH3:39][N:40]([CH3:44])[CH2:41][CH2:42]O.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>C1(C)C=CC=CC=1>[CH3:39][N:40... | 1 |
S1C=C(C=C1)S(=O)(=O)C=1C=C2C3=C(N(C2=CC1)C)CC1CCC3N1>>Cl.S1C=C(C=C1)S(=O)(=O)C=1C=C2C3=C(N(C2=CC1)C)CC1CCC3N1 | 5 |
CC=1C=C(C=CC1)S(=O)(=O)Cl.ClC1=CC=2C3=C(C=NC2C=C1)NC(N3C3=CC=C(C=C3)C(C#N)(C)C)=O>ClCCl.CCN(CC)CC>ClC1=CC=2C3=C(C=NC2C=C1)N(C(N3C3=CC=C(C=C3)C(C#N)(C)C)=O)S(=O)(=O)C=3C=C(C=CC3)C | 3 |
Cl.[F:2][C:3]1[C:11]([F:12])=[C:10]2[C:6]([C:7]([NH2:21])=[N:8][N:9]2COCC[Si](C)(C)C)=[CH:5][C:4]=1[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1>CO>[F:2][C:3]1[C:11]([F:12])=[C:10]2[C:6]([C:7]([NH2:21])=[N:8][NH:9]2)=[CH:5][C:4]=1[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1 | 1 |
CC1=CC=C(C=C1)S(=O)(=O)OC1=C(C=CC(=C1)C)N1N=C(C=C1C)C>O.CCO[H].[OH-].[K+]>CC1=NN(C(=C1)C)C1=C(C=C(C=C1)C)O | 3 |
[OH:1][C@@H:2]1[CH2:7][CH2:6][C@H:5]([N:8]2[CH2:12][CH2:11][C@:10]3([CH2:17][CH2:16][CH2:15][N:14](C(OCC4C=CC=CC=4)=O)[CH2:13]3)[C:9]2=[O:28])[CH2:4][CH2:3]1>CO.[Pd]>[OH:1][C@@H:2]1[CH2:7][CH2:6][C@H:5]([N:8]2[CH2:12][CH2:11][C@:10]3([CH2:17][CH2:16][CH2:15][NH:14][CH2:13]3)[C:9]2=[O:28])[CH2:4][CH2:3]1 | 1 |
NC1CCN(CC1)C(=O)OC(C)(C)C.C1=CN=C(C=C1C#N)Br>C1(=CC=CC=C1)C.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].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)(C)(C)OC(=O)N1CCC(CC1)NC1=NC... | 3 |
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