smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[BH4-].[Na+].[I-].[CH2:4]([O:10][C:11]1[C:15]([C:16]2[CH:17]=[N+:18]([CH3:22])[CH:19]=[CH:20][CH:21]=2)=[N:14][S:13][N:12]=1)[CH2:5][CH2:6][CH2:7][CH2:8][CH3:9]>C(O)C>[CH3:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][O:10][C:11]1[C:15]([C:16]2[CH2:17][N:18]([CH3:22])[CH2:19][CH2:20][CH:21]=2)=[N:14][S:13][N:12]=1 | 2 |
F[C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=1[C:12](=O)[C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([F:19])[CH:14]=1.O.[NH2:22][NH2:23].Cl>C(O)C>[F:19][C:15]1[CH:14]=[C:13]([C:12]2[C:3]3[C:2](=[CH:11][CH:10]=[C:5]([C:6]([O:8][CH3:9])=[O:7])[CH:4]=3)[NH:23][N:22]=2)[CH:18]=[CH:17][CH:16]=1 | 1 |
O=C1C(=C(C2=CC=CC=C12)C1=CC=CC=C1)C1=CC=C(C=C1)C1(CCC1)NC(OC(C)(C)C)=O>C(C)OCC.ClCCl.Cl>Cl.NC1(CCC1)C1=CC=C(C=C1)C=1C(C2=CC=CC=C2C1C1=CC=CC=C1)=O | 3 |
[Br:1][C:2]1[CH:11]=[CH:10][C:5]2[NH:6][C:7](=[O:9])[S:8][C:4]=2[CH:3]=1.[F:12][C:13]([F:24])([F:23])[C:14]1[CH:15]=[C:16](B(O)O)[CH:17]=[CH:18][CH:19]=1.O1CCOCC1.CCN(C(C)C)C(C)C>CO.C([O-])(=O)C.C([O-])(=O)C.[Cu+2]>[Br:1][C:2]1[CH:11]=[CH:10][C:5]2[N:6]([C:18]3[CH:17]=[CH:16][CH:15]=[C:14]([C:13]([F:24])([F:23])[F:12])... | 1 |
NC1=C(C(=O)OC)C=C(C=N1)Br.C(#N)C(CN(C(OC(C)(C)C)=O)C1=C(C=CC2=CC=C(C=C12)B1OC(C(O1)(C)C)(C)C)OC)=C>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].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(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O>NC1=NC=C(C=C1C(=O)OC)C1=CC2=C(C(=CC=C2C=C1)OC)N... | 3 |
ClC1=CC=C2C(=N1)N=C(O2)SC.NC1CC(CCC1)N(C(OC(C)(C)C)=O)C>CCN(CC)CC.O1CCOCC1>ClC1=CC=C2C(=N1)N=C(O2)NC2CC(CCC2)N(C(OC(C)(C)C)=O)C | 3 |
[C:1]([C:5]1[CH:13]=[CH:12][CH:11]=[CH:10][C:6]=1[C:7](O)=[O:8])([CH3:4])([CH3:3])[CH3:2].B.C1COCC1.[OH-].[Na+]>C1COCC1>[C:1]([C:5]1[CH:13]=[CH:12][CH:11]=[CH:10][C:6]=1[CH2:7][OH:8])([CH3:4])([CH3:2])[CH3:3] | 1 |
O=CCCC(=O)OCC.C(=O)C1=C(C=CC=C1)C#CC1=CC=C(C=C1)S(=O)(=O)N(C)C>>C(C)OC(CC1=CC2=CC=CC=C2C(=C1)C(C1=CC=C(C=C1)S(N(C)C)(=O)=O)=O)=O | 5 |
ClCC(=O)Cl.NC1CCN(CC1)CC1=CC=CC=C1>ClCCl>C(C1=CC=CC=C1)N1CCC(CC1)NC(CCl)=O | 3 |
NC(=S)N.BrCC(=O)C1=CC(=CC=C1)[N+](=O)[O-]>CCO[H]>Br.[N+](=O)([O-])C=1C=C(C=CC1)C=1N=C(SC1)N | 3 |
[H-].[Na+].[CH2:3]([O:5][CH2:6][C@H:7]([OH:12])[C:8]([O:10][CH3:11])=[O:9])[CH3:4].Cl[C:14]1[N:19]=[CH:18][N:17]=[C:16]2[N:20]([C:23]3[C:28]([C:29]([F:32])([F:31])[F:30])=[CH:27][C:26]([Cl:33])=[CH:25][N:24]=3)[N:21]=[CH:22][C:15]=12>O1CCCC1>[Cl:33][C:26]1[CH:27]=[C:28]([C:29]([F:32])([F:30])[F:31])[C:23]([N:20]2[C:16]... | 1 |
C(C)(=O)OC(C)=O.C(C)(C)(C)C1=CC=C(C=C1)C1=CN=C(O1)NC=1C=CC=C2CCC(CC12)O>C1CCCO1.CCN(CC)CC>C(C)(C)(C)C1=CC=C(C=C1)C1=CN=C(O1)N(C(C)=O)C1=CC=CC=2CCC(CC12)O | 3 |
BrCCC1=CC=CC=C1.BrC1=NC=2N(C(NC(C2N1CC1=C(C=CC=C1)Cl)=O)=O)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC1=NC=2N(C(N(C(C2N1CC1=C(C=CC=C1)Cl)=O)CCC1=CC=CC=C1)=O)C | 3 |
FC(C1=CC=C(C=O)C=C1)(F)F.NC(C(=O)OC)C1COC1>ClCCl.N.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>O1CC(C1)C(C(=O)OC)NCC1=CC=C(C=C1)C(F)(F)F | 3 |
[C:1]1([C:7]2[N:12]=[CH:11][C:10]([C:13]3[N:14]=[C:15]([CH:18]4[CH2:23][CH2:22][CH2:21][NH:20][CH2:19]4)[NH:16][CH:17]=3)=[CH:9][N:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(=O)([O-])[O-].[Cs+].[Cs+].[CH2:30](Br)[C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1>CN(C)C=O.O>[CH2:30]([N:20]1[CH2:21][CH2:22][CH2:23][CH:18]([C:... | 1 |
C(\C=C\C(=O)O)(=O)O.N1CCCC2=CC=CC=C12.C(C1CO1)N1CCC(CC1)C1=NOC2=C1C=CC(=C2)F>CCO[H].C(C)(C)O>C(\C=C\C(=O)O)(=O)O.FC1=CC2=C(C(=NO2)C2CCN(CC2)C(C(C)O)C2CNC3=CC=CC=C3C2)C=C1.FC1=CC2=C(C(=NO2)C2CCN(CC2)C(C(C)O)C2CNC3=CC=CC=C3C2)C=C1 | 3 |
[S:1](=[O:5])(=[O:4])([OH:3])[OH:2].[N:6]1([NH:12][C:13]([C:15]2[C:19]([CH3:20])=[C:18]([C:21]3[CH:26]=[CH:25][C:24]([Cl:27])=[CH:23][CH:22]=3)[N:17]([C:28]3[CH:33]=[CH:32][C:31]([Cl:34])=[CH:30][C:29]=3[Cl:35])[N:16]=2)=[O:14])[CH2:11][CH2:10][CH2:9][CH2:8][CH2:7]1>CC(C)=O>[S:1]([OH:5])([OH:4])(=[O:3])=[O:2].[N:6]1([N... | 1 |
CC1(C)C(C)(C)OB([CH:9]2[CH2:11][CH:10]2[C:12]([F:15])([F:14])[F:13])O1.Br[C:18]1[N:22]2[C:23](=[O:36])[CH:24]=[C:25]([CH2:27][O:28][C:29]3[CH:34]=[CH:33][C:32]([F:35])=[CH:31][CH:30]=3)[N:26]=[C:21]2[S:20][C:19]=1[CH3:37].C(=O)([O-])[O-].[Na+].[Na+].C(OC([O-])=O)([O-])=O.[NH4+].[NH4+]>C(#N)C.O.C1C=CC(P(C2C=CC=CC=2)[C-]... | 2 |
C(CS)(=O)OCC.N(C1=CC=CC=C1)C=1N(C2=CC(=NC(=C2C(C1)=O)Cl)C)C1=CC=CC=C1>>C(C)OC(CSC1=C2C(C=C(N(C2=CC(=N1)C)C1=CC=CC=C1)NC1=CC=CC=C1)=O)=O | 5 |
C(C1=CC=CC=C1)N1N=C(C(=C1)C(=O)OCC)O.ClCC=1C=C(OCC=2N=C(OC2C)C=2OC=CC2)C=CC1>>C(C1=CC=CC=C1)N1N=C(C(=C1)C(=O)OCC)OCC1=CC(=CC=C1)OCC=1N=C(OC1C)C=1OC=CC1 | 5 |
O[C:2]1([C:25]2[CH:30]=[CH:29][C:28]([O:31][CH3:32])=[CH:27][CH:26]=2)[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4]([C:11]2[CH:16]=[CH:15][C:14]3[O:17][CH2:18][O:19][C:13]=3[CH:12]=2)=[C:3]1[C:20]([O:22]CC)=[O:21].C([SiH](CC)CC)C.B(F)(F)F.CCOCC>C(Cl)Cl>[CH3:32][O:31][C:28]1[CH:29]=[CH:30][C:25]([CH:2]2[C:10]3[C:5](=[... | 1 |
FC1=C(C=CC(=C1)I)NC1=C(C(=CC(=C1[N+](=O)[O-])F)F)F>[Fe].CCO[H].[Cl-].[NH4+]>FC1=C(C(=C(C=C1F)F)N)NC1=C(C=C(C=C1)I)F | 3 |
C(CC)(=O)OCC.C(/C1=CC=CC=C1)=N\C1=C2COC(C2=CC=C1)=O.C1(CC1)C(=O)N1CCN(CC1)C(=O)C=1C=C(C=O)C=CC1>CO[H].C[O-].[Na+]>C1(CC1)C(=O)N1CCN(CC1)C(=O)C=1C=C(C=CC1)C1C(NC=2C=CC=C(C2C1=O)C(=O)OC)C1=CC=CC=C1 | 3 |
O=C1C=C(OC=C1C1=CC=CC=C1)C#N>N(C)(C)C=O.Cl.[N-]=[N+]=[N-].[Na+].[Cl-].[NH4+]>C1(=CC=CC=C1)C=1C(C=C(OC1)C1=NN=NN1)=O | 3 |
[Br-].C[Mg+].FC(OC=1C=C(C=CC1)\C=N\[S@@](=O)C(C)(C)C)(F)F>>FC(OC=1C=C(C=CC1)[C@@H](C)N[S@@](=O)C(C)(C)C)(F)F | 5 |
[NH2:1][C:2]1[C:7]2[C:8]([C:11]3[CH:16]=[CH:15][C:14]([O:17][C:18]4[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=4)=[CH:13][CH:12]=3)=[CH:9][S:10][C:6]=2[C:5](/[CH:24]=[CH:25]/[CH:26]=O)=[CH:4][N:3]=1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[CH2:42]([NH:44][CH2:45][CH3:46])[CH3:43]>C(O)(=O)C.ClCCCl>[CH2:42]([N:44]([CH2:45][CH3:46... | 1 |
C(C)C1=CC=C(CC=2C(=C(C(=C(C2)C2O[C@@H]([C@H]([C@@H]([C@H]2OCC2=CC=CC=C2)OCC2=CC=CC=C2)OCC2=CC=CC=C2)COCC2=CC=CC=C2)Br)OCCCl)Cl)C=C1>>C(C1=CC=CC=C1)O[C@H]1C(O[C@@H]([C@H]([C@@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)COCC1=CC=CC=C1)C1=CC(=C(C2=C1CCO2)Cl)CC2=CC=C(C=C2)CC | 5 |
[Cl:1][C:2]1[N:7]=[C:6](Cl)[C:5]([Cl:9])=[CH:4][N:3]=1.[F:10][C:11]([F:21])([F:20])[CH2:12][O:13][C:14]1[NH:18][N:17]=[C:16]([NH2:19])[CH:15]=1.C(N(CC)CC)C>C1COCC1>[Cl:1][C:2]1[N:7]=[C:6]([NH:19][C:16]2[CH:15]=[C:14]([O:13][CH2:12][C:11]([F:20])([F:10])[F:21])[NH:18][N:17]=2)[C:5]([Cl:9])=[CH:4][N:3]=1 | 1 |
C(=O)(OC(C)(C)C)N1CCNCC1.C(C)(=O)N1[C@H]([C@@H]([C@H](C2=CC(=CC=C12)Br)NC(OCC1=CC=CC=C1)=O)C)C.C(C)(=O)N1[C@H]([C@@H]([C@H](C2=CC(=CC=C12)Br)NC(OCC1=CC=CC=C1)=O)C)C1CC1>O1CCOCC1.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+].C1(CC... | 3 |
CS(=O)(=O)Cl.ClC1=CC=C(C=C1)S(=O)(=O)C(CCCCO)C1=C(C=CC(=C1)F)F>>ClC1=CC=C(C=C1)S(=O)(=O)C(CCCCF)C1=C(C=CC(=C1)F)F | 5 |
S(=O)=O.NC1=NN2C(N(C(=C([C@H]2C2=CC=C(C=C2)C#N)C#N)C)C2=CC(=CC=C2)C(F)(F)F)=N1>>C(#N)C1=C(N(C=2N([C@@H]1C1=CC=C(C=C1)C#N)N=C(N2)S(=O)(=O)Cl)C2=CC(=CC=C2)C(F)(F)F)C | 5 |
ClC1C=CC=C(C(OO)=[O:9])C=1.[CH3:12][N:13]([S:25][C:26]([CH3:29])([CH3:28])[CH3:27])[C:14]([NH:16][C:17]1[CH:22]=[CH:21][C:20]([Cl:23])=[C:19]([Cl:24])[CH:18]=1)=[O:15]>C(Cl)Cl>[CH3:12][N:13]([S:25]([C:26]([CH3:29])([CH3:28])[CH3:27])=[O:9])[C:14]([NH:16][C:17]1[CH:22]=[CH:21][C:20]([Cl:23])=[C:19]([Cl:24])[CH:18]=1)=[O... | 1 |
CI.OC1=CC=C(OCCCOC=2C=C(C(=O)O)C=C(C2)OCCCCCCCCCCCCCCCCCC)C=C1>N(C)(C)C=O.C(O)([O-])=O.[Na+]>COC(C1=CC(=CC(=C1)OCCCCCCCCCCCCCCCCCC)OCCCOC1=CC=C(C=C1)O)=O | 3 |
C(C)(C)(C)OC(=O)N1N=C(C2=C1ON(CC2)CC2=CC=CC=C2)N.ClCCC(=O)N1CCN(CC1)C1=C(C=C(C=C1)C)C>CC#N.C([O-])([O-])=O.[K+].[K+]>NC1=NN(C=2C(N(CCC21)CC2=CC=CC=C2)=O)C(CCN2CCN(CC2)C2=C(C=C(C=C2)C)C)=O | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:16]2[CH2:15][CH2:14][N:13]([N:17]3[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]3)[C:12](=[O:23])[C:11]=2[C:10]([CH3:24])=[CH:9]1.C1C(=O)N([Br:32])C(=O)C1.O>CN(C=O)C>[Br:32][C:9]1[N:8]([C:3]2[CH:4]=[CH:5][CH:6]=[CH:7][C:2]=2[Cl:1])[C:16]2[CH2:15][CH2:14][N:13]([N:17]3[CH2... | 1 |
C(C)(C)(C)[N+]#[C-].BrC=1C=NC2=CC=CC(=C2C1)F>O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CS(=O)C.C(=O)[O-].[Na+].C1(=CC=CC=C1)P(CCP(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1>FC1=C2C=C(C=NC2=CC=C1)C=O | 3 |
C1(=CC=CC=C1)S.ClC1=CC=C(C=C1)I>C1(=CC=CC=C1)C.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+].[Fe](Cl)Cl>ClC1=CC=C(C=C1)SC1=CC=CC=C1 | 3 |
[CH2:1]([C:5]1[N:6]([CH2:17][C:18]2[CH:23]=[CH:22][C:21]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=3[C:30]3[N:34](C(C4C=CC=CC=4)(C4C=CC=CC=4)C4C=CC=CC=4)[N:33]=[N:32][N:31]=3)=[CH:20][CH:19]=2)[C:7]([C:15]#[N:16])=[C:8]([C:10]([OH:14])([CH3:13])[CH2:11][CH3:12])[N:9]=1)[CH2:2][CH2:3][CH3:4]>C(O)(=O)C>[CH2:1]([C:5]1[N... | 1 |
[CH:1]1([N:6]([CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([O:21][CH2:22][CH:23]3[CH2:25][O:24]3)[CH:16]=2)[C:7](=[O:13])[O:8][C:9]([CH3:12])([CH3:11])[CH3:10])[CH2:5][CH2:4][CH2:3][CH2:2]1.[CH2:26]1[C:34]2[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=2)[CH2:28][NH:27]1>CCO>[CH:1]1([N:6]([CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[... | 1 |
ClC=1C=CC=C2C(CC(OC12)C1=C(OC[C@@H](C(=O)OC)NS(=O)(=O)CC)C=C(C=C1)C(F)(F)F)=O>>ClC=1C=CC=C2C(CC(OC12)C1=C(OC[C@@H](C(=O)O)NS(=O)(=O)CC)C=C(C=C1)C(F)(F)F)=O | 5 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]2)=[CH:4][CH:3]=1.CC(C)=O.[Br:18][CH2:19][C:20]1[CH:25]=[CH:24][C:23]([CH3:26])=[CH:22][CH:21]=1>C(OCC)(=O)C>[Br-:18].[CH3:19][C:20]1[CH:25]=[CH:24][C:23]([CH2:26][N+:8]2([C:5]3[CH:4]=[CH:3][C:2]([CH3:1])=[CH:7][CH:6]=3)[CH2:13][CH2:12][CH2:11... | 1 |
[CH2:1]([C:3]1[CH:8]=[CH:7][C:6]([C@H:9]2[CH2:14][C@@H:13]([C:15]([F:18])([F:17])[F:16])[N:12]3[N:19]=[CH:20][C:21]([C:22](O)=[O:23])=[C:11]3[NH:10]2)=[CH:5][CH:4]=1)[CH3:2].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.C(N(CC)C(C)C)(C)C.[C:58]1([CH2:64][NH2:65])[CH:63]=[CH:62][CH:61]=[CH:60][CH:59]=1>>[CH2:64... | 2 |
[C:1]1([CH:7]([C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)[CH2:8][CH:9]2[C:18]3[C:13](=[CH:14][C:15]([O:21][CH3:22])=[C:16]([O:19][CH3:20])[CH:17]=3)[CH2:12][CH2:11][NH:10]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(N(CC)CC)C.[C:36](OC(=O)C)(=[O:38])[CH3:37]>C(Cl)Cl.CCOCC>[C:36]([N:10]1[CH2:11][CH2:12][C:13]2[C:18](=[CH:... | 1 |
N1(NNC=C1)C1=CC=CC(=N1)NC(=O)C1=CSC2=C1N=C(N=C2)N[C@H]2[C@H](COCC2)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O>N1(N=NC=C1)C1=CC=CC(=N1)NC(=O)C1=CSC2=C1N=C(N=C2)N[C@H]2[C@H](COCC2)N | 3 |
ClC[C@@H]1OC(OC1)(C)C.BrC=1C=CC2=C(CNS2(=O)=O)C1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC=1C=CC2=C(CN(S2(=O)=O)C[C@@H]2OC(OC2)(C)C)C1 | 3 |
[Si](C)(C)(C(C)(C)C)OC(=O)N[C@H]1[C@@H](C2=CC=CC=C2C1)COC(C(=O)OC(C)(C)C)C>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>N[C@H]1[C@@H](C2=CC=CC=C2C1)COC(C(=O)OC(C)(C)C)C | 3 |
[CH2:1]([C@@H:8]([NH:16][C:17]([CH2:19][CH2:20][CH2:21][C:22]1[CH:30]=[CH:29][CH:28]=[CH:27][C:23]=1[C:24]([OH:26])=[O:25])=[O:18])[C@H:9]([C:11]([O:13]CC)=[O:12])[OH:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1COCC1.[OH-].[Na+]>CC(O)=O>[CH2:1]([C@@H:8]([NH:16][C:17]([CH2:19][CH2:20][CH2:21][C:22]1[CH:30]=[CH:29][CH... | 1 |
[Na].Cl.[NH2:3][C:4]([NH2:6])=[NH:5].[C:7]([CH:9]([C:36](OCC)=[O:37])[CH2:10][CH2:11][CH2:12][CH2:13][N:14]([S:26]([C:29]1[CH:35]=[CH:34][C:32]([CH3:33])=[CH:31][CH:30]=1)(=[O:28])=[O:27])[C:15]1[CH:25]=[CH:24][C:18]([C:19]([O:21]CC)=[O:20])=[CH:17][CH:16]=1)#[N:8]>C(O)C.C(O)(=O)C.C(OCC)(=O)C>[NH2:5][C:4]1[NH:6][C:36](... | 1 |
N(C(OC(C)(C)C)=O)=NC(OC(C)(C)C)=O.[OH:17][C@H:18]1[CH2:22][CH2:21][N:20]([C:23]([O:25][C:26]([CH3:29])([CH3:28])[CH3:27])=[O:24])[CH2:19]1.[F:30][C:31]([F:35])([F:34])[CH2:32]O.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>C1COCC1>[F:30][C:31]([F:35])([F:34])[CH2:32][O:17][C@@H:18]1[CH2:22][CH2:21][N:20]([C:23]([O:25][C:26]([... | 1 |
NC1=CC(=C2CN(C(C2=C1)=O)CC(C#N)=C)Br>O.S(O)(O)(=O)=O.C(=O)(C(F)(F)F)O.[OH-].[Na+]>NC1=CC(=C2CN(C(C2=C1)=O)CC(C(=O)N)=C)Br | 3 |
C(C)(C)(C)OC(=O)N1[C@@H](CCC1)C=O.O=C1N(CCC1)C(=O)OC(C)(C)C>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].[Cl-].[NH4+]>C(C)(C)(C)OC(=O)N1[C@@H](CCC1)C(C1C(N(CC1)C(=O)OC(C)(C)C)=O)O | 3 |
Br[C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH:4]=[O:5].[CH2:10]([OH:16])[CH2:11][CH2:12][CH2:13][C:14]#[CH:15]>C(N(CC)CC)C.C1(C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)[Pd][P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[OH:16][CH2:10][CH2:11][CH2:12][CH2:13][C:14]#[C:15][C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH:4]=[O:5] | 1 |
C(=C)C1=CC=C(C=C1)[Mg]Cl>C1CCCO1.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.[Cl-].[NH4+].C1(=CC=CC=C1)[B-](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C(C)(C)(C)[PH+](C(C)(C)C)C(C)(C)C>C(=C)C1=CC=C(C=C1)C1=CC=CC=C1 | 3 |
Br[C:2]1[CH:7]=[CH:6][C:5]([CH:8]([CH3:27])[C:9]([C:15]2[CH:16]=[CH:17][C:18]3[O:23][CH2:22][C:21](=[O:24])[N:20]([CH3:25])[C:19]=3[CH:26]=2)([OH:14])[C:10]([F:13])([F:12])[F:11])=[C:4]([Cl:28])[CH:3]=1.[C:29]([C:32]1[CH:33]=[C:34](B(O)O)[CH:35]=[CH:36][CH:37]=1)([OH:31])=[O:30]>>[Cl:28][C:4]1[CH:3]=[C:2]([C:36]2[CH:35... | 1 |
C(C)(C)(C)[Si](C)(C)Cl.C[C@]12[C@@H]3CC[C@@](C3=C[C@](C[C@H]1O)(O2)C(C)C)(O)C>C1(=CC=NC=C1)N(C)C.c1cnc[nH]1.ClCCl>[Si](C)(C)(C(C)(C)C)O[C@@H]1C[C@]2(C=C3[C@](CC[C@H]3[C@@]1(O2)C)(O)C)C(C)C | 3 |
[CH2:1]([CH:3]([CH2:6][CH2:7][CH2:8][CH3:9])[CH:4]=[O:5])[CH3:2].[CH2:10]([OH:17])[C:11]([NH2:16])([CH2:14]O)[CH2:12][OH:13].C1(C)C=CC=CC=1>O>[CH2:1]([CH:3]([CH:4]1[NH:16][C:11]([CH2:12][OH:13])([CH2:10][OH:17])[CH2:14][O:5]1)[CH2:6][CH2:7][CH2:8][CH3:9])[CH3:2] | 2 |
C(CC)#N.BrC1=NC=C(C=C1Br)Br>>IC1=NC=C(C=C1Br)Br | 5 |
C(C=C)Br.BrC1=CC2=C(C(NC(C2C2=CC(=C(C=C2)Cl)Cl)C(=O)OC)=O)S1>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>C(C=C)N1C(C2=C(C(C1C(=O)OC)C1=CC(=C(C=C1)Cl)Cl)C=C(S2)Br)=O | 3 |
BrC1=C2N=CNC2=NC=N1.N[C@H](C)C=1OC2=CC=CC=C2C(C1C1=CC(=CC=C1)F)=O>C(C)(C)(C)O.C(C)(C)N(C(C)C)CC>N1=CN=C2NC=NC2=C1N[C@H](C)C=1OC2=CC=CC=C2C(C1C1=CC(=CC=C1)F)=O | 3 |
ClC=1C(=C(C=CC1)C1(CCC1)NC1=NC=C(C=N1)C(=O)NNC(C(F)F)=O)F>C1CCCO1.CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC>ClC=1C(=C(C=CC1)C1(CCC1)NC1=NC=C(C=N1)C=1OC(=NN1)C(F)F)F | 3 |
N1CCS(CC1)(=O)=O.C(C1=CC=CC=C1)SC(CNC(=O)C=1NC2=C(C=CC=C2C1)N(S(=O)(=O)C1=NC=CC=C1)C)C=O>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl.OC(=O)CC(O)(CC(O)=O)C(O)=O>C(C1=CC=CC=C1)SC(CNC(=O)C=1NC2=C(C=CC=C2C1)N(S(=O)(=O)C1=NC=CC=C1)C)CN1CCS(CC1)(=O)=O | 3 |
[C:1]([S:5][CH2:6][C:7]1[CH:25]=[C:24]([NH:26][C:27](=[O:32])[C:28]([CH3:31])([CH3:30])[CH3:29])[CH:23]=[CH:22][C:8]=1[O:9][C:10]1[CH:11]=[C:12]([CH2:18][C:19]([OH:21])=[O:20])[CH:13]=[CH:14][C:15]=1[O:16][CH3:17])([CH3:4])([CH3:3])[CH3:2].CO.[OH-].[Na+:36]>C1COCC1>[Na+:36].[C:1]([S:5][CH2:6][C:7]1[CH:25]=[C:24]([NH:26... | 2 |
C(=S)(Cl)Cl.NC1=NC=CC=C1N>C1CCCO1.CCN(CC)CC>SC=1NC=2C(=NC=CC2)N1 | 3 |
[OH-].[Na+].[CH2:3]([C@@H:5]1[CH2:9][C@H:8]([OH:10])[CH2:7][C@@H:6]1[C:11]([O:13]CC)=[O:12])[CH3:4]>>[CH2:3]([C@@H:5]1[CH2:9][C@H:8]([OH:10])[CH2:7][C@@H:6]1[C:11]([OH:13])=[O:12])[CH3:4] | 1 |
[CH2:1]=[C:2]1[CH2:11][CH2:10][C:5]2([O:9][CH2:8][CH2:7][O:6]2)[CH2:4][CH2:3]1.Br[C:13]1[N:18]2[N:19]=[C:20]([NH:22][C:23]3[CH:28]=[CH:27][C:26]([C:29]([F:32])([F:31])[F:30])=[CH:25][CH:24]=3)[N:21]=[C:17]2[CH:16]=[CH:15][CH:14]=1.ClCCl.C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[O:9]1[C:5]2([CH2:10][CH2:11][CH:2]([CH2:1][C:13... | 2 |
CC1(CC(C2=CC(=CC=C12)C(=O)OC)=O)C>>ON=C1CC(C2=CC=C(C=C12)C(=O)OC)(C)C | 5 |
[C-]#N.[Na+].OCC=1C=CC2=C(N(C(C=3CCCNC23)=O)COC)C1>>COCN1C(C=2CCCNC2C2=C1C=C(C=C2)CC#N)=O | 5 |
FC(C1CO1)(F)F>CCO[H].[N-]=[N+]=[N-].[Na+].[Cl-].[NH4+]>N(=[N+]=[N-])CC(C(F)(F)F)O | 3 |
I[Si](C)(C)C.O1CCC2=C1C=CC(=C2)C2(CC2)C(=O)NC2=CC(=C(C(=N2)C2=CC(=NC=C2)OC)C)C>>CC1=CC(=NC(=C1C)C1=CC(NC=C1)=O)NC(=O)C1CC1 | 5 |
C(CCCC)(=O)Cl.COC(C=1C(N)=CC=C(C1)Cl)=O>ClCCl.CCN(CC)CC>ClC=1C=CC(=C(C(=O)OC)C1)NC(CCCC)=O | 3 |
O(C1=CC=CC=C1)CC(=O)NC1[C@@H]2N(C(C(CS2)=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C1=O>CO[H].ClCCl.c1ccncc1.C1(=CC=C(C=C1)S(=O)(=O)O)C.P(Cl)(Cl)(Cl)(Cl)Cl>CC1=CC=C(C=C1)S(=O)(=O)O.NC1[C@@H]2N(C(C(CS2)=C)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C1=O | 3 |
C([Si](C(C)C)(C(C)C)[O:5][C:6]([C:9]1[CH:13]=[CH:12][S:11][CH:10]=1)=[CH:7][Cl:8])(C)C>C(#N)C>[Cl:8][CH2:7][C:6]([C:9]1[CH:13]=[CH:12][S:11][CH:10]=1)=[O:5] | 2 |
[CH3:1][O:2][CH2:3][O:4][C:5]1[C:6]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)=[N:7][C:8]([O:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[CH:9][CH:10]=1.CN(CCN(C)C)C.[Li]CCCC.[Cl-].[NH4+].C1C[O:42][CH2:41]C1>C(OCC)(=O)C.CN(C=O)C>[CH3:1][O:2][CH2:3][O:4][C:5]1[C:6]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19... | 2 |
NCC(=O)NC=1C=CC2=C(C=C(O2)C(=O)NC=2C=C3C=C(NC3=CC2)C(=O)O)C1>>NCCNC(=O)C=1NC2=CC=C(C=C2C1)NC(=O)C=1OC2=C(C1)C=C(C=C2)NC(CN)=O | 5 |
C(C)(C)(C)OC(=O)C1=CC=NC2=CC=C(C=C12)N1[C@H](CCC1)C>ClCCl.C(=O)(C(F)(F)F)O>C[C@@H]1N(CCC1)C=1C=C2C(=CC=NC2=CC1)C(=O)O | 3 |
[CH3:1][C:2]([CH3:19])([CH3:18])[C:3]([NH:5][C:6]1[CH:7]=[N:8][C:9]([N:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)=[CH:10][CH:11]=1)=[O:4].CN(C)CCN(C)C.C([Li])CCC.[I:33]I.C(=O)=O.O.O.O.O.O.S([O-])([O-])(=O)=S.[Na+].[Na+]>O1CCCC1.CCCCCC.O.C(OCC)C>[I:33][C:11]1[CH:10]=[C:9]([N:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2... | 1 |
C(C1=CC=CC=C1)OC1=C(C(=CC(=C1)Br)F)C(F)(F)F>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+].[Cl-].[NH4+].ClC(=O)OCC>C(C1=CC=CC=C1)OC1=C(C(=C(C(=O)OCC)C(=C1)Br)F)C(F)(F)F | 3 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH2:11][CH2:12][N:13]2[CH:17]=[N:16][N:15]=[CH:14]2)=[CH:6][CH:5]=1)([O-])=O>C(O)C.[Pd]>[NH2:1][C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH2:11][CH2:12][N:13]2[CH:14]=[N:15][N:16]=[CH:17]2)=[CH:6][CH:5]=1 | 1 |
BrCC(=O)N1CCOCC1.O[C@H](C)[C@@H]1[C@@H]2N(C(=C([C@@H]2C)C2=CN3C(S2)=C(N=C3)SC)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C1=O>>[Br-].O[C@H](C)[C@@H]1[C@@H]2N(C(=C([C@@H]2C)C2=C[N+]=3C(S2)=C(N(C3)CC(=O)N3CCOCC3)SC)C(=O)OCC3=CC=C(C=C3)[N+](=O)[O-])C1=O | 5 |
COC(=O)C=1N(C=C(C1)F)CC(=O)C1=CC=C(C=C1)C(C)(C)C>C(C)(=O)O.C(C)(=O)[O-].[NH4+]>C(C)(C)(C)C1=CC=C(C=C1)C=1NC(C=2N(C1)C=C(C2)F)=O | 3 |
[F:1][C:2]1[CH:20]=[CH:19][C:5]([C:6]([NH:8][C:9]2[C:10]([C:15](OC)=[O:16])=[N:11][CH:12]=[CH:13][N:14]=2)=[O:7])=[CH:4][CH:3]=1.[NH2:21][NH2:22]>C(O)C>[F:1][C:2]1[CH:20]=[CH:19][C:5]([C:6]([NH:8][C:9]2[C:10]([C:15]([NH:21][NH2:22])=[O:16])=[N:11][CH:12]=[CH:13][N:14]=2)=[O:7])=[CH:4][CH:3]=1 | 2 |
[CH3:1][C:2]1[C:7]([C:8](=[O:10])[CH3:9])=[C:6]([CH3:11])[CH:5]=[C:4]([CH3:12])[N:3]=1.[Br:13]Br>Br.C(O)(=O)C>[BrH:13].[Br:13][CH2:9][C:8]([C:7]1[C:2]([CH3:1])=[N:3][C:4]([CH3:12])=[CH:5][C:6]=1[CH3:11])=[O:10] | 1 |
C(O[CH:5]1[C:18]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[O:12][C:11]2[C:6]1=[CH:7][CH:8]=[CH:9][CH:10]=2)(=O)C.[CH2:19]([N:21]1[CH2:26][CH2:25][CH2:24][CH:23]([NH:27][CH3:28])[CH2:22]1)[CH3:20]>C1C=CC=CC=1>[CH3:28][N:27]([CH:5]1[C:6]2[CH:7]=[CH:8][CH:9]=[CH:10][C:11]=2[O:12][C:13]2[C:18]1=[CH:17][CH:16]=[CH:15][CH:14]=2... | 1 |
ClC(C(=O)OCC)C(=O)C.COC=1C=C(C(=S)N)C=CC1>CCO[H]>C(C)OC(=O)C1=C(N=C(S1)C1=CC(=CC=C1)OC)C | 3 |
B1(C)OC(C2C=CC=CC=2)(C2C=CC=CC=2)[C@@H]2N1CCC2.[CH2:22]([C:24]([C:33]1[CH:46]=[CH:45][C:36]([O:37][CH2:38][C:39](=[O:44])[C:40]([CH3:43])([CH3:42])[CH3:41])=[C:35]([CH3:47])[CH:34]=1)([C:27]1[S:28][CH:29]=[C:30]([CH3:32])[CH:31]=1)[CH2:25][CH3:26])[CH3:23].CO.Cl>C1COCC1>[CH2:22]([C:24]([C:33]1[CH:46]=[CH:45][C:36]([O:3... | 1 |
N=1C(=NN2C1C=1C=CC=NC1C=C2)C=O.[Cl-].CC1=CC=CC=2N1N=C(N2)C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2>C1CCCO1.ClCCl.C1CCC2=NCCCN2CC1>CC1=CC=CC=2N1N=C(N2)C=CC2=NN1C(C=3C=CC=NC3C=C1)=N2 | 3 |
[C:1]([NH:11][NH2:12])(=[O:10])[CH:2]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1)[OH:3].O.[C:14]1([CH3:24])[CH:19]=[CH:18][C:17](S(O)(=O)=O)=[CH:16][CH:15]=1>CN(C)C=O>[C:14]1([C:24]2[O:3][CH:2]([C:4]3[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=3)[C:1](=[O:10])[NH:11][N:12]=2)[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1 | 1 |
[F:1][C:2]1[CH:3]=[C:4]([N+:20]([O-])=O)[C:5]2[O:10][CH:9]([CH2:11][O:12][CH:13]3[CH2:18][CH2:17][CH2:16][CH2:15][O:14]3)[CH2:8][CH2:7][C:6]=2[CH:19]=1.S1C=CC=C1>CO.[Pd]>[F:1][C:2]1[CH:3]=[C:4]([NH2:20])[C:5]2[O:10][CH:9]([CH2:11][O:12][CH:13]3[CH2:18][CH2:17][CH2:16][CH2:15][O:14]3)[CH2:8][CH2:7][C:6]=2[CH:19]=1 | 1 |
C12(CC3CC(CC(C1)C3)C2)C2=NN=C(N2CC(=O)OC)C2=CC=CC=C2>CO[H].[OH-].[Na+]>C12(CC3CC(CC(C1)C3)C2)C2=NN=C(N2CC(=O)O)C2=CC=CC=C2 | 3 |
COC=1C=CC2=C(C(=C(O2)C(CCCCSC)NC2=CC=C(C=C2)C(=O)N(CCC(=O)OCC)C)C)C1>>COC=1C=CC2=C(C(=C(O2)C(CCCCSC)NC2=CC=C(C=C2)C(=O)N(CCC(=O)O)C)C)C1 | 5 |
BrCC(=O)C1=CC(=C(C=C1)F)Cl.NC1=NC=C(C=C1)Br>CCO[H]>BrC=1C=CC=2N(C1)C=C(N2)C2=CC(=C(C=C2)F)Cl | 3 |
CS[C:3](=[NH:8])[NH:4][N+:5]([O-:7])=[O:6].[Cl:9][C:10]1[CH:15]=[CH:14][C:13]([CH2:16][NH:17][CH3:18])=[CH:12][N:11]=1>C(#N)C>[Cl:9][C:10]1[N:11]=[CH:12][C:13]([CH2:16][N:17]([CH3:18])[C:3]([NH2:8])=[N:4][N+:5]([O-:7])=[O:6])=[CH:14][CH:15]=1 | 1 |
[Br-].[CH3:2][C:3]1[C:28]([CH3:29])=[CH:27][CH:26]=[CH:25][C:4]=1[CH2:5][P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.CC(C)([O-])C.[K+].[O:36]=[C:37]1[C:45]2[C:40](=[CH:41][CH:42]=[CH:43][CH:44]=2)[C:39](=[O:46])[N:38]1[CH2:47][CH2:48][CH2:49][C:50]1[CH:51]=[C:52]([CH:55]=[CH:56][CH:57]=1)[CH:53]=O>C(Cl)Cl.C1COCC1>[CH3:2][... | 1 |
[CH3:1][C:2]1[CH:3]=[C:4]([N:11]2[CH:15]=[CH:14][N:13]=[CH:12]2)[CH:5]=[CH:6][C:7]=1[N+:8]([O-])=O.[OH-].[Na+]>C(O)C>[NH2:8][C:7]1[CH:6]=[CH:5][C:4]([N:11]2[CH:15]=[CH:14][N:13]=[CH:12]2)=[CH:3][C:2]=1[CH3:1] | 1 |
OC=1C=C(OC(C(=O)OC)(C)C)C=CC1.C(CC)C1=NN(C=C1CCCO)C1=NC=C(C=C1)C(F)(F)F>C1CCCO1.C(CCC)P(CCCC)CCCC.C1CCN(CC1)C(=O)N=NC(=O)N2CCCCC2>CC(C(=O)O)(C)OC1=CC(=CC=C1)OCCCC=1C(=NN(C1)C1=NC=C(C=C1)C(F)(F)F)CCC | 3 |
[OH:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[CH:5]=[CH:4][C:3]=1[OH:12].[OH:13]C1C(O)=CC2C(=CC=CC=2)C=1.OC1C=C(O)C2C(=CC=CC=2)C=1.OC1C=CC2C(=CC=CC=2O)C=1.OC1C=CC2C(=CC=C(O)C=2)C=1.OC1C=CC2C(=CC(O)=CC=2)C=1.OC1C=CC2C(=C(O)C=CC=2)C=1.C1C=CC2C(=CC=CC=2O)C=1>>[OH:13][C:4]1[C:3]([OH:12])=[C:2]([OH:1])[C:11]2[C:6]... | 2 |
NC=1N=NC=CN1>CC#N.O.BrN1C(CCC1=O)=O.C(C)(=O)OCC>BrC1=CN=C(N=N1)N | 3 |
[O:1]=[C:2]1[CH2:6][CH2:5][CH2:4][N:3]1[CH2:7][CH2:8][CH2:9][NH:10][C:11]([C:13]1[CH:14]=[CH:15][C:16]([N:28]2[CH2:33][CH2:32][N:31]([C:34]3[CH:39]=[CH:38][CH:37]=[CH:36][C:35]=3[CH3:40])[CH2:30][CH2:29]2)=[C:17]([NH:19][C:20]([C:22]2[O:23][C:24](Br)=[CH:25][CH:26]=2)=[O:21])[CH:18]=1)=[O:12].C[Si]([C:45]#[CH:46])(C)C.... | 1 |
[F-].C([N+](CCCC)(CCCC)CCCC)CCC.[Si]([O:26][CH2:27][C@@H:28]([N:32]1[C@H:37]([C:38]2[CH:43]=[CH:42][C:41]([Cl:44])=[CH:40][CH:39]=2)[C@@H:36]([C:45]2[CH:50]=[CH:49][CH:48]=[C:47]([Cl:51])[CH:46]=2)[O:35][C@:34]([CH2:53][C:54]2[CH:63]=[CH:62][C:57]([C:58]([O:60][CH3:61])=[O:59])=[CH:56][N:55]=2)([CH3:52])[C:33]1=[O:64])... | 2 |
ClC1=CC(=NC=C1)C=1SC=CC1>>BrC1=CC=C(S1)C1=NC=CC(=C1)Cl | 5 |
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