smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC1=CC=C(CCl)C=C1.IC1=C2C(=NC=C1)C=NN2>>IC=1C=2C(N=CC1)=CN(N2)CC2=CC=C(C=C2)OC | 5 |
[CH2:1]([NH:3][C:4](=[O:6])[O-:5])[CH3:2].[OH:7][C:8]1[CH:9]=[CH:10][C:11]2[CH:12]([CH3:20])[CH:13]3[CH2:17][NH:16][CH2:15][CH:14]3[C:18]=2[CH:19]=1.[F:21][C:22]1[CH:29]=[CH:28][CH:27]=[CH:26][C:23]=1[CH2:24]Br>>[CH2:1]([NH:3][C:4](=[O:5])[O-:6])[CH3:2].[F:21][C:22]1[CH:29]=[CH:28][CH:27]=[CH:26][C:23]=1[CH2:24][O:7][C... | 1 |
Cl.[F:2][C:3]1[CH:8]=[C:7]([F:9])[CH:6]=[CH:5][C:4]=1[N:10]1[C:14]([N:15]2[N:24]=[C:23]3[C:17]([CH2:18][CH2:19][O:20][C:21]4[CH:28]=[CH:27][C:26]([C:29]5([CH2:35][OH:36])[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]5)=[CH:25][C:22]=43)=[CH:16]2)=[N:13][CH:12]=[N:11]1.CCN(C(C)C)C(C)C.[CH:46]([S:48]([CH:51]=C)(=[O:50])=[O:49])... | 1 |
C([O:3][CH:4]([O:19]CC)[C:5]#[C:6][C:7](=[O:18])/[CH:8]=[CH:9]/[C:10]1[CH:15]=[CH:14][C:13]([O:16][CH3:17])=[CH:12][CH:11]=1)C.CCOCC.O>O1CCOCC1.Br>[CH3:17][O:16][C:13]1[CH:12]=[CH:11][C:10](/[CH:9]=[CH:8]/[C:7](=[O:18])/[CH:6]=[CH:5]/[C:4]([OH:19])=[O:3])=[CH:15][CH:14]=1 | 1 |
BrC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]>>[N+](=O)([O-])C1=C(C(=CC=C1)[N+](=O)[O-])OC | 5 |
[C:1]([C:5]1[CH:13]=[CH:12][C:8]([C:9]([OH:11])=[O:10])=[CH:7][C:6]=1[O:14]C)([CH3:4])([CH3:3])[CH3:2].B(Br)(Br)Br>C(Cl)Cl>[C:1]([C:5]1[CH:13]=[CH:12][C:8]([C:9]([OH:11])=[O:10])=[CH:7][C:6]=1[OH:14])([CH3:4])([CH3:2])[CH3:3] | 1 |
ClC(C(C)OC1=CC=C(C=C1)C)N1N=CN=C1>N(C)(C)C=O.O.[H-].[Na+].C1(=CC=CC=C1)S>C1(=CC=CC=C1)SC(C(C)OC1=CC=C(C=C1)C)N1N=CN=C1 | 3 |
C(C)(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=C(C=C(C=C1)C(=O)OC)C)C(NC1=CC=C(C=C1)C=1N=NNN1)=O>O.C1CCCO1.O[Li].O>C(C)(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=C(C=C(C=C1)C(=O)O)C)C(NC1=CC=C(C=C1)C=1N=NNN1)=O | 3 |
C1(CC1)C(=O)N.ClC1=NC=C(C(=O)NC([2H])([2H])[2H])C(=C1)NC1=C(C2=C(C=N1)C=NN2C2CC2)OC>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].CS(=O)(=O)O[Pd]c1ccccc1-c2ccccc2N.COc3ccc(OC)c(c3P(C4CCCCC4)C5CCCCC5)-c6c(cc(cc6C(C)C)C(C)C)C(C)C>C1(CC1)C(=O)NC1=NC=C(C(=O)NC([2H])([2H])[2H])C(=C1)NC1=C(C2=C(C=N1)C=NN2C2CC2)OC | 3 |
FC1(CC1)CN1[C@@H](C2=CC=C3C(=C2C[C@H]1C)C=NN3C3OCCCC3)C=3C(=CC(=NC3)NC3CN(C3)C(=O)OC(C)(C)C)OC>CO[H].Cl.O1CCOCC1>N1CC(C1)NC1=NC=C(C(=C1)OC)[C@H]1N([C@@H](CC2=C3C(=CC=C12)NN=C3)C)CC3(CC3)F | 3 |
Cl[C:2]1[CH:3]=[C:4]([CH:23]=[CH:24][C:25]=1[Cl:26])[O:5][CH:6]1[CH2:11][CH2:10][N:9]([S:12]([C:15]2[C:16]([CH3:22])=[N:17][N:18]([CH3:21])[C:19]=2[CH3:20])(=[O:14])=[O:13])[CH2:8][CH2:7]1.CN1C(C)=C(S(Cl)(=O)=O)C(C)=N1.Cl.ClC1C=CC(OC2CCNCC2)=C([C:54]([F:57])([F:56])[F:55])C=1>>[Cl:26][C:25]1[CH:24]=[CH:23][C:4]([O:5][C... | 2 |
C(=O)([O-])[O-].[Cs+].[Cs+].C1(P(C2C=CC=CC=2)(O[NH2:16])=O)C=CC=CC=1.[CH3:23][O:24][C:25](=[O:35])[CH2:26][C:27]1[C:28](=[O:34])[NH:29][CH:30]=[CH:31][C:32]=1[CH3:33]>CN(C=O)C>[CH3:23][O:24][C:25](=[O:35])[CH2:26][C:27]1[C:28](=[O:34])[N:29]([NH2:16])[CH:30]=[CH:31][C:32]=1[CH3:33] | 2 |
C[O-:2].[Na+].Cl.Cl.[CH3:6][N+:7]1([O-:13])[CH2:12][CH2:11][NH:10][CH2:9][CH2:8]1.C>CO.C(#N)C>[OH2:13].[OH2:2].[CH3:6][N+:7]1([O-:13])[CH2:12][CH2:11][NH:10][CH2:9][CH2:8]1 | 1 |
[F:1][C:2]([F:33])([F:32])[C:3]1[CH:31]=[CH:30][CH:29]=[CH:28][C:4]=1[CH2:5][N:6]1[C:10]2[CH:11]=[C:12]([OH:15])[CH:13]=[CH:14][C:9]=2[N:8]=[C:7]1[C:16]1[CH:21]=[C:20]([O:22][CH3:23])[C:19]([O:24][CH3:25])=[C:18]([O:26][CH3:27])[CH:17]=1.Cl.Cl[CH2:36][CH2:37][N:38]1[CH2:43][CH2:42][CH2:41][CH2:40][CH2:39]1>>[F:33][C:2]... | 1 |
Br[C:2]1[CH:23]=[CH:22][C:5]([C:6]([NH:8][S:9]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[S:18](=[O:21])(=[O:20])[NH2:19])(=[O:11])=[O:10])=[O:7])=[CH:4][C:3]=1[CH2:24][OH:25].[CH:26]1([C:32]#[CH:33])[CH2:31][CH2:30][CH2:29][CH2:28][CH2:27]1>>[CH:26]1([C:32]#[C:33][C:2]2[CH:23]=[CH:22][C:5]([C:6]([NH:8][S:9]([C:12]3... | 2 |
C(C)(C)(C)OC(=O)N1C[C@H](CC1)OCC1=C(C=CC=C1)C(=O)N1CC=2C(=C3N=C(C(=C(N3N2)C)Cl)C)C1>>ClC1=C(N2N=C3C(=C2N=C1C)CN(C3)C(=O)C3=C(C=CC=C3)CO[C@@H]3CNCC3)C | 5 |
ClC1=C(C=C(C(=N1)OC)CO)F>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>ClC1=NC(=C(C=O)C=C1F)OC | 3 |
[Br:1][C:2]1[C:3]([CH3:9])=[C:4]([CH:6]=[CH:7][CH:8]=1)[NH2:5].[CH3:10][C:11]([O:13]C(C)=O)=O.CC([O-])=O.[K+].C(O[N:28]=O)CC(C)C>C1(C)C=CC=CC=1.O>[C:11]([N:28]1[CH:9]=[C:3]2[C:4]([CH:6]=[CH:7][CH:8]=[C:2]2[Br:1])=[N:5]1)(=[O:13])[CH3:10] | 2 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)C1=CCC(CC1)(C)CO>ClCCl.B(Cl)(Cl)Cl>OCC1(CC=C(CC1)C1=CC=C(C=C1)O)C | 3 |
C([O:9][CH2:10][C:11]1([CH2:17][CH3:18])[O:16][CH2:15][CH2:14][CH2:13][O:12]1)(=O)C1C=CC=CC=1.C(=O)([O-])[O-].[K+].[K+].O1CCCC1.[OH-].[Na+]>CO.O>[CH2:17]([C:11]1([CH2:10][OH:9])[O:16][CH2:15][CH2:14][CH2:13][O:12]1)[CH3:18] | 1 |
C(C1=CC=CC=C1)OC=1C(=NN2C1C(N(CC2)CC2=CC=C(C=C2)F)=O)C(=O)OC>>FC1=CC=C(CN2C(C=3N(CC2)N=C(C3O)C(=O)OC)=O)C=C1 | 5 |
C(C)(C)(C)N.C(C)(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC=2C=C(C(=NC2C1)C(F)(F)F)C(=O)O)CC1=C(C=CC(=C1)F)F>>C(C)(C)(C)OC(=O)N[C@@H](CC(=O)N1CCC=2C=C(C(=NC2C1)C(F)(F)F)C(=O)NC(C)(C)C)CC1=C(C=CC(=C1)F)F | 5 |
[CH3:1][N:2]1[CH2:7][CH2:6][CH:5]([OH:8])[CH2:4][CH2:3]1.[H-].[Na+].[Br:11][C:12]1[CH:17]=[CH:16][CH:15]=[C:14](F)[CH:13]=1>CN(C=O)C>[Br:11][C:12]1[CH:13]=[C:14]([CH:15]=[CH:16][CH:17]=1)[O:8][CH:5]1[CH2:6][CH2:7][N:2]([CH3:1])[CH2:3][CH2:4]1 | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:10]=[C:11]([O:14][CH3:15])[C:12]=1Br)[C:6]([O:8][CH3:9])=[O:7].[F-].[K+].[CH2:18]([O:20][C:21]([Sn](CCCC)(CCCC)CCCC)=[CH2:22])[CH3:19]>C1(C)C=CC=CC=1.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=... | 1 |
O[CH2:2][CH2:3][C:4]([CH:6]([CH2:16][CH2:17][CH2:18][CH:19]([OH:25])[CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][C:13]([OH:15])=[O:14])=[O:5].ClC([O-])=O>C(Cl)(Cl)Cl>[C:4]([CH:6]([CH2:16][CH2:17][CH2:18][CH:19]([OH:25])[CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[CH2:7][CH2:8][CH2... | 1 |
C1(=CC=CC=C1)N1C(=CC2=CC=CC=C12)C(=O)O.COC=1C=C(C=C(C1)OC)N1CCNCC1>ClCCl.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>COC=1C=C(C=C(C1)OC)N1CCN(CC1)C(=O)C=1N(C2=CC=CC=C2C1)C1=CC=CC=C1 | 3 |
ClC(=O)OCC1=CC=CC=C1.CON(C(=O)C1CN(CC1)CC1=CC=CC=C1)C>>C(C1=CC=CC=C1)OC(=O)N1CC(CC1)C(N(C)OC)=O | 5 |
C(C1=CC=CC=C1)OC1=C(C=CC=C1)O>S(O)(O)(=O)=O.ClCCl.N(=O)[O-].[Na+].[N+](=O)([O-])[O-].[Na+]>[N+](=O)([O-])C1=C(C(=CC=C1)OCC1=CC=CC=C1)O | 3 |
[CH3:1][N:2]([CH3:17])[C:3]1[CH:4]=[C:5]([S:12]([NH:15][CH3:16])(=[O:14])=[O:13])[CH:6]=[C:7]([N+:9]([O-])=O)[CH:8]=1>CO.[Pd]>[NH2:9][C:7]1[CH:6]=[C:5]([S:12]([NH:15][CH3:16])(=[O:14])=[O:13])[CH:4]=[C:3]([N:2]([CH3:17])[CH3:1])[CH:8]=1 | 2 |
Cl[C:2]1[N:3]=[N:4][CH:5]=[C:6]([Cl:9])[C:7]=1[NH2:8].[CH:10]1([NH2:13])[CH2:12][CH2:11]1>>[Cl:9][C:6]1[C:7]([NH2:8])=[C:2]([NH:13][CH:10]2[CH2:12][CH2:11]2)[N:3]=[N:4][CH:5]=1 | 1 |
[F:1][C:2]([F:30])([F:29])[O:3][C:4]1[CH:9]=[CH:8][C:7]([N:10]2[CH2:15][CH2:14][CH:13]([N:16]3[CH2:21][CH2:20][N:19](C(OC(C)(C)C)=O)[CH2:18][CH2:17]3)[CH2:12][CH2:11]2)=[CH:6][CH:5]=1>C(Cl)Cl.FC(F)(F)C(O)=O>[F:30][C:2]([F:1])([F:29])[O:3][C:4]1[CH:9]=[CH:8][C:7]([N:10]2[CH2:15][CH2:14][CH:13]([N:16]3[CH2:21][CH2:20][NH... | 1 |
CN(C)/[CH:3]=[CH:4]/[C:5]([C:7]1[CH:12]=[CH:11][C:10]([Cl:13])=[CH:9][CH:8]=1)=O.[NH2:15][C:16]([NH2:18])=[S:17].C(=O)([O-])[O-].[K+].[K+]>C(O)C>[Cl:13][C:10]1[CH:11]=[CH:12][C:7]([C:5]2[CH:4]=[CH:3][N:18]=[C:16]([SH:17])[N:15]=2)=[CH:8][CH:9]=1 | 1 |
Cl.Cl.CN1N=CC(=C1)C=1C=C(C=2N(C1)N=CC2C#N)C=2C=NC(=CC2)N2CCNCC2.COC1=NC=CC(=C1)C#CC=O>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>COC1=NC=CC(=C1)C#CCN1CCN(CC1)C1=CC=C(C=N1)C=1C=2N(C=C(C1)C=1C=NN(C1)C)N=CC2C#N | 3 |
C=C1CC(C1)C(=O)O>CC#N.O.C(C)OCC.C(C)(=O)OCC.F[B-](F)(F)F.F[B-](F)(F)F.ClC[N+]12CC[N+](CC1)(CC2)F.[Pd++].CC#N.CC#N.CC#N.CC#N.F[B-](F)(F)F.F[B-](F)(F)F>O=C1CC(CC1)C(=O)O | 3 |
C(C)(C)(C)OC(=O)NC1=C(N=C(S1)C1=C(C=CC=C1F)F)C(=O)O.NC=1C(=C2C(=NC1)OCC2)N2C[C@H](C[C@H](C2)C)NC(OC(C)(C)C)=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>NC1=C(N=C(S1)C1=C(C=CC=C1F)F)C(=O)NC=1C(=C2C(=NC1)OCC2)N2C[C@H](C[C@H](C2)C)N | 3 |
[S:1]1(=[O:13])(=[O:12])[C@@H:5]2[CH2:6][C:7](=[O:8])[N:4]2[C@@H:3]([C:9]([OH:11])=[O:10])[CH2:2]1.C(N(C(C)C)CC)(C)C.[C:23]([O:29][CH2:30]Cl)(=[O:28])[C:24]([CH3:27])([CH3:26])[CH3:25].[I-].[Na+]>CN(C)C=O.C(OCC)(=O)C.O>[S:1]1(=[O:13])(=[O:12])[C@@H:5]2[CH2:6][C:7](=[O:8])[N:4]2[C@@H:3]([C:9]([O:11][CH2:30][O:29][C:23](... | 1 |
NN1CCCCC1.COC(=O)C1=NN(C(=C1CO)C1=CC=C(C=C1)O)C1=C(C=C(C=C1)Cl)Cl>[Al](Cl)(Cl)Cl.ClCCCl>N1(CCCCC1)NC(=O)C1=NN(C(=C1CO)C1=CC=C(C=C1)O)C1=C(C=C(C=C1)Cl)Cl | 3 |
ClC1=C(CN2C(N(C3=C2C=CC(=C3)F)C3CCN(CC3)C3=NC(=CC=C3[N+](=O)[O-])C)=N)C=CC=C1>CC#N.O.[Fe].C(C)(=O)O>ClC1=C(CN2C(N(C3=C2C=CC(=C3)F)C3CCN(CC3)C3=NC(=CC=C3N)C)=N)C=CC=C1 | 3 |
C([O:3][C:4](=[O:18])[C:5]1[CH:10]=[CH:9][C:8]([N:11]2[CH2:16][CH2:15][CH:14]([F:17])[CH2:13][CH2:12]2)=[CH:7][CH:6]=1)C.[OH-].[Na+]>C(O)C>[F:17][CH:14]1[CH2:13][CH2:12][N:11]([C:8]2[CH:9]=[CH:10][C:5]([C:4]([OH:18])=[O:3])=[CH:6][CH:7]=2)[CH2:16][CH2:15]1 | 1 |
[C-:1]#[N:2].[K+].[C:4]([C:8]1[CH:13]=[C:12](Cl)[CH:11]=[C:10]([C:15]([CH3:18])([CH3:17])[CH3:16])[C:9]=1[OH:19])([CH3:7])([CH3:6])[CH3:5].[C-:20]#N>C(#N)C>[C:4]([C:8]1[CH:13]=[C:12]([CH2:20][C:1]#[N:2])[CH:11]=[C:10]([C:15]([CH3:18])([CH3:17])[CH3:16])[C:9]=1[OH:19])([CH3:7])([CH3:6])[CH3:5] | 2 |
CS(C)=O.C(Cl)(=O)C(Cl)=O.[OH:11][CH2:12][CH2:13][CH:14]1[CH2:19][CH2:18][N:17]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH2:16][CH2:15]1.C(N(CC)CC)C>C(Cl)Cl>[O:11]=[CH:12][CH2:13][CH:14]1[CH2:15][CH2:16][N:17]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH2:18][CH2:19]1 | 1 |
ClC=1C=C(C[C@H]2N(CCN(C2)CCO)C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C=CC1Cl>>Cl.ClC=1C=C(C[C@H]2N(CCN(C2)CCO)C(C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F)=O)C=CC1Cl | 5 |
CC(C)(C)OC(N(C)CCCO)=O>>CN(C(OC(C)(C)C)=O)CCC=O | 5 |
S1C=C(C=C1)B(O)O.BrC1=C(C(=O)OC)C=CC=C1>>S1C=C(C=C1)C1=C(C(=O)OC)C=CC=C1 | 5 |
O=C1OC2=CC(=CC=C2C=C1)C1=CCN(CC1)C(=O)OC(C)(C)C>>O=C1OC2=CC(=CC=C2C=C1)C1CCN(CC1)C(=O)OC(C)(C)C | 5 |
[OH:1][C:2]1[CH:19]=[CH:18][C:5]2[C:6](=O)[CH2:7][C:8]([CH2:11][CH2:12][C:13]([O:15][CH3:16])=[O:14])([CH3:10])[O:9][C:4]=2[C:3]=1[CH2:20][CH2:21][CH3:22]>C(O)(=O)C.CO.[Pd]>[OH:1][C:2]1[CH:19]=[CH:18][C:5]2[CH2:6][CH2:7][C:8]([CH2:11][CH2:12][C:13]([O:15][CH3:16])=[O:14])([CH3:10])[O:9][C:4]=2[C:3]=1[CH2:20][CH2:21][CH... | 1 |
BrC1=C(C(=CC=C1)Cl)C.O=C1[C@H]2N(CCN1C(=O)OC(C)(C)C)C(CC2)=O>>C(C)(C)(C)OC(NCCN1[C@@H](CCC1=O)C(C1=C(C(=CC=C1)Cl)C)=O)=O | 5 |
[C:1]([C:4]1[CH:9]=[CH:8][C:7]([CH:10]2[CH2:15][CH2:14][N:13]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[CH2:12][CH2:11]2)=[CH:6][N:5]=1)([OH:3])=O.[CH3:23][S:24]([C:27]1[CH:28]=[C:29]2[C:33](=[CH:34][CH:35]=1)[NH:32][CH2:31][CH2:30]2)(=[O:26])=[O:25].O.ON1C2C=CC=CC=2N=N1.CN1CCOCC1.Cl.CN(C)CCCN=C=NCC>CN(C... | 2 |
[C:1]12([C:11]3[CH:21]=[CH:20][C:14]([O:15][CH2:16][C:17](O)=[O:18])=[CH:13][CH:12]=3)[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.[NH2:22][C:23]1[CH:24]=[C:25]([OH:29])[CH:26]=[CH:27][CH:28]=1.C1CN([P+](ON2N=NC3C=CC=CC2=3)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F.C(N(CC)C(C)C)(C)C>CN(C=O)C>[C:1]... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[CH:4][CH:3]=1.O[CH:10]([C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1)[CH2:11][CH2:12][CH2:13][CH2:14][N:15]1[CH2:20][CH2:19][CH:18]([C:21]2[CH:22]=[C:23]([NH:27][C:28](=[O:32])[CH:29]([CH3:31])[CH3:30])[CH:24]=[CH:25][CH:26]=2)[CH2:17][CH2:16]1.Cl>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]... | 1 |
[F:1][C:2]([CH3:37])([CH3:36])[CH2:3][N:4]1[CH2:9][CH2:8][CH:7]([CH2:10][O:11][C:12]2[CH:17]=[CH:16][C:15]([C:18]3[C:19]([C:24]([N:26]4[CH2:30][C@H:29]([OH:31])[CH2:28][C@H:27]4[C:32]([O:34]C)=[O:33])=[O:25])=[CH:20][CH:21]=[CH:22][CH:23]=3)=[CH:14][CH:13]=2)[CH2:6][CH2:5]1.O[Li].O>C1COCC1>[F:1][C:2]([CH3:37])([CH3:36]... | 2 |
BrC=1C2=C(N=CN1)CCN(C2)C2=NC=C(C=C2)Cl.FC(C1=CC=C(C=N1)[C@H](C)N)(F)F>>ClC=1C=CC(=NC1)N1CC2=C(N=CN=C2N[C@@H](C)C=2C=NC(=CC2)C(F)(F)F)CC1 | 5 |
Cl[CH2:2][C:3]1[C:4]([NH:13][CH2:14][CH3:15])=[CH:5][C:6]([N:9]([O:11][CH3:12])[CH3:10])=[N:7][CH:8]=1.[F:16][C:17]1[CH:22]=[CH:21][C:20]([NH2:23])=[CH:19][C:18]=1[N+:24]([O-:26])=[O:25]>N1C=CC=CC=1>[CH2:14]([NH:13][C:4]1[C:3]([CH2:2][NH:23][C:20]2[CH:21]=[CH:22][C:17]([F:16])=[C:18]([N+:24]([O-:26])=[O:25])[CH:19]=2)=... | 1 |
C1(=CC=CC=C1)C#C[Mg]Br.ClC=1C(=C2C(=NC1)NC=C2)C=2C=C(C=CC2)N2C(=CC(C(=C2)OCC2=CC=C(C=C2)OC)=O)C=O>>ClC=1C(=C2C(=NC1)NC=C2)C=2C=C(C=CC2)N2C(=CC(C(=C2)O)=O)C(C#CC2=CC=CC=C2)O | 5 |
ClC1=C(C=C(C=C1)C(CC(=O)OCC)=O)OC.FC1=CC=C(C=C1)C1=NNC(=N1)N>C1(=CC=C(C=C1)S(=O)(=O)O)C.C(CCC)O>ClC1=C(C=C(C=C1)C=1NC=2N(C(C1)=O)N=C(N2)C2=CC=C(C=C2)F)OC | 3 |
C(C=C)#N.FC(C1=NN(C=C1[N+](=O)[O-])C1CCC(CC1)CO)F>>FC(C1=NN(C=C1[N+](=O)[O-])C1CCC(CC1)COCCC#N)F | 5 |
COC1=C(C=CC(=C1)OC(F)(F)F)Br>>COC1=C(C=CC(=C1)OC(F)(F)F)B(O)O | 5 |
C(C)(C)(C)OC(=O)N1CC(N(CC1)CC=1C(=NC2=CC=C(C=C2C1C(NC(C)C1CCCCC1)=O)F)C1=CC=CC=C1)=O>ClCCl.C(=O)(C(F)(F)F)O>C1(CCCCC1)[C@H](C)NC(=O)C1=C(C(=NC2=CC=C(C=C12)F)C1=CC=CC=C1)CN1C(CNCC1)=O | 3 |
O1CCOC=2C=NC(=CC21)C=O.NC1CCN(CC1)CCN1C(C=NC2=CC=C(C=C12)OC)=O>>O1CCOC=2C=NC(=CC21)CNC2CCN(CC2)CCN2C(C=NC1=CC=C(C=C21)OC)=O | 5 |
C(C)OC(OC=1C(NC(C1C1=C(C=CC(=C1)C)C)=O)CC1CCSCC1)=O>>C(C)OC(OC=1C(NC(C1C1=C(C=CC(=C1)C)C)=O)CC1CCS(CC1)=O)=O | 5 |
[CH3:1][C:2]1[O:6][C:5]([C:7]([CH2:9][N:10]2[C:16]3[CH:17]=[C:18]([CH3:21])[CH:19]=[CH:20][C:15]=3[N:14]([C:22](=[O:27])[C:23]([CH3:26])([CH3:25])[CH3:24])[CH2:13][CH:12]([NH:28]C(OC(C)(C)C)=O)[C:11]2=[O:36])=[O:8])=[CH:4][CH:3]=1>Cl.O1CCOCC1>[CH3:1][C:2]1[O:6][C:5]([C:7]([CH2:9][N:10]2[C:16]3[CH:17]=[C:18]([CH3:21])[C... | 1 |
CC1(CC1)C(C)=O.BrC1=CC(=C(C=C1)Cl)OCCCOC>C1CCCO1.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1.CC(C)(C)[O-].[Na+]>ClC1=C(C=C(C=C1)CC(=O)C1(CC1)C)OCCCOC | 3 |
[CH3:1][C:2]1[CH:3]=[N:4][N:5]([C:7]2[S:8][CH:9]=[CH:10][C:11]=2[NH2:12])[CH:6]=1.[CH3:13][O:14][C:15]1[CH:20]=[CH:19][C:18]([CH2:21][C:22](O)=[O:23])=[CH:17][CH:16]=1>>[CH3:13][O:14][C:15]1[CH:20]=[CH:19][C:18]([CH2:21][C:22]([NH:12][C:11]2[CH:10]=[CH:9][S:8][C:7]=2[N:5]2[CH:6]=[C:2]([CH3:1])[CH:3]=[N:4]2)=[O:23])=[CH... | 1 |
COC1=C(C(=CC(=C1)C1=CN(C(C2=CN=CC=C12)=O)C)OC)CN1CC(C1)(C(NCCCCCCCCNC1=C2C(N(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O)=O)=O)NC(OCC1C2=CC=CC=C2C=2C=CC=CC12)=O>N(C)(C)C=O.N1CCCCC1>NC1(CN(C1)CC1=C(C=C(C=C1OC)C1=CN(C(C2=CN=CC=C12)=O)C)OC)C(=O)NCCCCCCCCNC1=C2C(N(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O)=O | 3 |
[Si]([O:8][C:9]1[CH:22]=[CH:21][C:12]([CH2:13][N:14]2[CH2:18][C@@H:17]([CH3:19])[O:16][C:15]2=[O:20])=[CH:11][C:10]=1[CH3:23])(C(C)(C)C)(C)C.[CH:24]1([CH2:30]Br)[CH2:29][CH2:28][CH2:27][CH2:26][CH2:25]1>>[CH:24]1([CH2:30][O:8][C:9]2[CH:22]=[CH:21][C:12]([CH2:13][N:14]3[CH2:18][C@@H:17]([CH3:19])[O:16][C:15]3=[O:20])=[C... | 2 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C1=C(C=CC=C1[N+](=O)[O-])Cl>>ClC1=C(C(=CC=C1)[N+](=O)[O-])N1CCNCC1 | 5 |
CC=1C=CC=C2C(=CC=NC12)C(=O)O>CO[H].[HH].[Pt](=O)=O>CC=1C=CC=C2C(CCNC12)C(=O)O | 3 |
CC1(OC([C@H](O1)CC(=O)O)=O)C.Cl.Cl.FC1=CC=C(C=C1)N1CCNCC1>>FC1=CC=C(C=C1)N1CCN(CC1)C(C[C@@H]1C(OC(O1)(C)C)=O)=O | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:9]2[C:18]3[C:13](=[CH:14][C:15]([C:20]4[CH:25]=[CH:24][CH:23]=[CH:22][N:21]=4)=[C:16]([F:19])[CH:17]=3)[CH2:12][N:11](C)[CH2:10]2)[CH:5]=[CH:6][C:7]=1[Cl:8].CN(C)C1C2C(=CC=CC=2N(C)C)C=CC=1.ClC(OC(Cl)C)=O>ClCCCl>[Cl:1][C:2]1[CH:3]=[C:4]([CH:9]2[C:18]3[C:13](=[CH:14][C:15]([C:20]4[CH:25]=[CH:... | 1 |
[F:1][C:2]([F:7])([F:6])[C:3]([OH:5])=[O:4].[F:8][C:9]([F:14])([F:13])[C:10]([OH:12])=[O:11].FC(F)(F)C(O)=O.[Cl:22][C:23]1[CH:24]=[N:25][C:26]2[NH:27][C:28]3[CH:29]=[N:30][CH:31]=[C:32]([CH:53]=3)[CH2:33][CH2:34][C:35]3[CH:43]=[C:39]([NH:40][C:41]=1[N:42]=2)[CH:38]=[CH:37][C:36]=3[O:44][CH2:45][CH2:46][CH:47]1[CH2:52][... | 1 |
ClC=1C(=C(C(=O)OC)C(=C(C1)[N+](=O)[O-])OC)OC>>NC=1C(=C(C(=O)OC)C(=C(C1)Cl)OC)OC | 5 |
COCC=C[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH3:12].[CH3:13][C:14]([O:17]O)(C)[CH3:15].CC[O:21][CH2:22]C.[O-]S([O-])(=O)=O.[Na+].[Na+].C(Cl)[Cl:32]>Cl[Ti](Cl)(Cl)Cl>[CH3:22][O:21][CH2:13][CH:14]([OH:17])[CH:15]([Cl:32])[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH3:6] | 1 |
C(C)(C)S(=O)(=O)N.COC=1C=C(C=C(C1)OC)NC1=NC=C(C(=N1)N1N=C(C=C1C)C(F)(F)F)C=1C=C(C(=NC1)OC)C(=O)O>>COC=1C=C(C=C(C1)OC)NC1=NC=C(C(=N1)N1N=C(C=C1C)C(F)(F)F)C=1C=C(C(=NC1)OC)C(=O)NS(=O)(=O)C(C)C | 5 |
C(C1=CC=CC=C1)OC(N=C1N(C([C@@](N1)(CC(C)(C)C)C1=CC=C(C=C1)C=1C=NN(C1)C(F)F)=O)[C@H](CO[Si](C)(C)C(C)(C)C)C1=CC(=C(C=C1)Cl)C1=NN=NN1)=O>C1CCCO1.C(C)(=O)O.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C1=CC=CC=C1)OC(N=C1N(C([C@@](N1)(CC(C)(C)C)C1=CC=C(C=C1)C=1C=NN(C1)C(F)F)=O)[C@H](CO)C1=CC(=C(C=C1)Cl)C1=NN=NN1)=O | 3 |
Cl.Cl.NC1C(NC2=CC=CN=C2C1)=O.ClC=1C=C2C(=CN1)NC(=C2)C(=O)O>>O=C1NC2=CC=CN=C2CC1NC(=O)C1=CC=2C(=CN=C(C2)Cl)N1 | 5 |
COC(=O)C1(OCCOC1)C(C)O>c1ccncc1.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>COC(=O)C1(OCCOC1)C(C)OS(=O)(=O)C1=CC=C(C=C1)C | 3 |
C(C)OC(NC(C(=COCC)C#N)=O)=O.C(C)OC(CCN)(C)OCC>O>C(C)OC(CCN1C(NC(C(=C1)C#N)=O)=O)(C)OCC | 3 |
Br[C:2]1[C:3]([S:8][CH2:9][C:10]([O:12]C)=[O:11])=[N:4][CH:5]=[N:6][CH:7]=1.CC1(C)C(C)(C)OB([C:22]2[C:31]3[C:26](=[CH:27][CH:28]=[CH:29][CH:30]=3)[C:25]([C:32]#[N:33])=[CH:24][CH:23]=2)O1.C(=O)([O-])[O-].[Na+].[Na+].[OH-].[Na+]>O1CCOCC1>[C:32]([C:25]1[C:26]2[C:31](=[CH:30][CH:29]=[CH:28][CH:27]=2)[C:22]([C:2]2[C:3]([S:... | 1 |
C(C=C)(=O)OC(C)(C)C.FC(C(=O)N(C[C@@H]1CNCC1)[C@H]1[C@@H](C1)C1=CC=CC=C1)(F)F>C1CCCO1.CCN(CC)CC>FC(C(=O)N([C@H]1[C@@H](C1)C1=CC=CC=C1)C[C@@H]1CN(CC1)CCC(=O)OC(C)(C)C)(F)F | 3 |
[N+:1]([C:4]1[C:9]([Cl:10])=[C:8]([Cl:11])[N:7]=[C:6]([Cl:12])[C:5]=1[Cl:13])([O-])=O.N[CH2:15][CH:16]1[CH2:21][CH2:20][NH:19][CH2:18][CH2:17]1>O1CCOCC1>[Cl:11][C:8]1[C:9]([Cl:10])=[C:4]([NH:1][CH2:15][C:16]2[CH:21]=[CH:20][N:19]=[CH:18][CH:17]=2)[C:5]([Cl:13])=[C:6]([Cl:12])[N:7]=1 | 1 |
[Cl-].[CH3:2][O:3][CH2:4][P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Li]CCCC.[CH3:29][C:30]1([CH3:37])[CH2:35][CH2:34][C:33](=O)[CH2:32][CH2:31]1.[Cl-].[NH4+]>C1COCC1.C(OCC)(=O)C>[CH3:29][C:30]1([CH3:37])[CH2:35][CH2:34][C:33](=[CH:2][O:3][CH3:4])[CH2:32][CH2:31]1 | 2 |
CN(C)C=O.Cl.Cl[CH2:8][CH2:9][N:10]1[CH2:15][CH2:14][O:13][CH2:12][CH2:11]1.[NH2:16][C:17](=[O:48])[C:18]([C:20]1[C:28]2[C:23](=[CH:24][CH:25]=[CH:26][C:27]=2[O:29][CH2:30][C:31]([OH:33])=[O:32])[N:22]([CH2:34][C:35]2[CH:36]=[C:37]([C:41]3[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=3)[CH:38]=[CH:39][CH:40]=2)[C:21]=1[CH3:47])... | 1 |
C(#C)[Mg]Br.O1C(=CC=C1)C=O>C1CCCO1.P(=O)(O)(O)[O-].[Na+]>O1C(=CC=C1)C(C#C)O | 3 |
CN(C)/[CH:3]=[CH:4]/[C:5]([C:7]1[N:12]=[C:11]([C:13]#[N:14])[C:10]([N:15]2[CH2:19][CH2:18][C@H:17]([OH:20])[CH2:16]2)=[CH:9][CH:8]=1)=O.[N:22]1([C:28]2[CH:33]=[CH:32][C:31]([NH:34][C:35]([NH2:37])=[NH:36])=[CH:30][CH:29]=2)[CH2:27][CH2:26][O:25][CH2:24][CH2:23]1>CCO>[OH:20][C@H:17]1[CH2:18][CH2:19][N:15]([C:10]2[C:11](... | 1 |
CC1=C(C=CC(=C1)OC1=CC=CC=C1)N1C(NC2=C(SC=3N=CC=C1C32)C(=O)N[C@H]3CN(CCC3)C(=O)[C@H]3CN(CC3)C(=O)OC(C)(C)C)=O>CO[H].Cl.C(O)([O-])=O.[Na+]>CC1=C(C=CC(=C1)OC1=CC=CC=C1)N1C(NC2=C(SC=3N=CC=C1C32)C(=O)N[C@H]3CN(CCC3)C(=O)[C@H]3CNCC3)=O | 3 |
COC1=CC=C(CCl)C=C1.ClC1=C2C(=NC=C1)NC=C2>N(C)(C)C=O.O.[H-].[Na+]>ClC1=C2C(=NC=C1)N(C=C2)CC2=CC=C(C=C2)OC | 3 |
[Br-].COC(=O)C1=CC=C(C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1.C(C)(C)OC1=CC=C(C=C1)N1C=NC2=C1C=CC(=C2)C=O>C1CCCO1.C(CCC)[Li].CCCCCC>C(C)(C)OC1=CC=C(C=C1)N1C=NC2=C1C=CC(=C2)\C=C/C2=CC=C(C(=O)OC)C=C2 | 3 |
C(C)OC(=O)C=1N=C(N(C1)CCC)CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>>C(CC)N1C(=NC(=C1)C(=O)O)CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 5 |
Cl.CONC.C1(CC1)S(=O)(=O)C1=CC=C(C=C1)C(C(=O)O)CC1CCOCC1>N(C)(C)C=O.CCN(CC)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>C1(CC1)S(=O)(=O)C1=CC=C(C=C1)C(C(=O)N(C)OC)CC1CCOCC1 | 3 |
BrCC(=O)OCC.Cl.Cl.ClC1=CC(=C(C=C1)NC(=O)C=1C=C2CNCC2=CC1)N1CCN(CC1)CCC(F)(F)F>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>ClC1=CC(=C(C=C1)NC(=O)C=1C=C2CN(CC2=CC1)CC(=O)OCC)N1CCN(CC1)CCC(F)(F)F | 3 |
[CH3:1][NH:2][N:3]=[C:4]([C:6]1[CH:11]=[CH:10][N:9]=[CH:8][CH:7]=1)[CH3:5].[C:12](Cl)(=[O:19])[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1>N1C=CC=CC=1>[CH3:1][N:2]([C:12](=[O:19])[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)[N:3]=[C:4]([C:6]1[CH:11]=[CH:10][N:9]=[CH:8][CH:7]=1)[CH3:5] | 1 |
[Mg].[CH2:2](Br)[CH:3]([CH3:5])[CH3:4].[F:7][C:8]1[CH:15]=[CH:14][CH:13]=[CH:12][C:9]=1[CH:10]=[O:11]>CCOCC>[CH3:4][CH:3]([CH3:5])[CH2:2][CH:10]([OH:11])[C:9]1[CH:12]=[CH:13][CH:14]=[CH:15][C:8]=1[F:7] | 1 |
CC(CNCCC)(C)C1=CC=C2C=C(C(OC2=C1)C(F)(F)F)C(=O)OCC>O.CO[H].[OH-].[Na+]>CC(CNCCC)(C)C1=CC=C2C=C(C(OC2=C1)C(F)(F)F)C(=O)O | 3 |
NC1=CC=CC=C1.C(C)OC(CN=C=N)OCC>>C(C)OC(CNC(=N)NC1=CC=CC=C1)OCC | 5 |
[NH:1]1[C:5]2=[CH:6][N:7]=[C:8]([NH:10][C:11]([CH:13]3[CH2:15][CH2:14]3)=[O:12])[CH:9]=[C:4]2[CH:3]=[CH:2]1.[Cl:16][C:17]1[CH:25]=[C:24]([Cl:26])[CH:23]=[C:22]([Cl:27])[C:18]=1[C:19](Cl)=[O:20]>>[Cl:16][C:17]1[CH:25]=[C:24]([Cl:26])[CH:23]=[C:22]([Cl:27])[C:18]=1[C:19]([C:3]1[C:4]2[C:9](=[C:8]([NH:10][C:11]([CH:13]3[CH... | 1 |
C(C)(C)(C)C1=NC=C(C=C1SC)C1OCCO1>C1CCCO1.Cl>C(C)(C)(C)C1=NC=C(C=O)C=C1SC | 3 |
[Br-:1].[Li+].CS(O[C@@H:8]([CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)[C:9]([OH:11])=[O:10])(=O)=O>C(Cl)Cl>[Br:1][C@H:8]([CH2:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)[C:9]([OH:11])=[O:10] | 2 |
[Cl:1][C:2]1[C:10]([CH3:11])=[C:6]([C:7]([OH:9])=O)[C:5]([OH:12])=[C:4]([C:13]([CH3:16])([CH3:15])[CH3:14])[CH:3]=1.[F:17][C:18]([F:28])([F:27])[C:19]1[CH:20]=[C:21]([CH:23]=[CH:24][C:25]=1[Cl:26])[NH2:22]>>[C:13]([C:4]1[C:5]([OH:12])=[C:6]([C:10]([CH3:11])=[C:2]([Cl:1])[CH:3]=1)[C:7]([NH:22][C:21]1[CH:23]=[CH:24][C:25... | 2 |
[CH3:1][C:2]1[N:6]=[C:5]([C:7]2[CH:12]=[CH:11][C:10]([NH2:13])=[CH:9][CH:8]=2)[S:4][N:3]=1.C([N:22]=[C:23]=[S:24])(=O)C1C=CC=CC=1.C(=O)([O-])[O-].[K+].[K+]>O1CCCC1.O>[CH3:1][C:2]1[N:6]=[C:5]([C:7]2[CH:12]=[CH:11][C:10]([NH:13][C:23]([NH2:22])=[S:24])=[CH:9][CH:8]=2)[S:4][N:3]=1 | 1 |
[C:1]([O:5][C:6]([N:8]1[C:14](=[O:15])[C@@H:13]2[CH2:16][C@H:9]1[CH2:10][CH2:11][C@@H:12]2[NH:17][C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:19])=[O:7])([CH3:4])([CH3:3])[CH3:2].O.[BH4-].[Na+]>C1COCC1>[CH2:21]([O:20][C:18]([NH:17][C@H:12]1[CH2:11][CH2:10][C@@H:9]([NH:8][C:6](=[O:7])[O:5][C:1... | 1 |
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