smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
NC=1C(=NN(C1)C(C#N)(C)C)C>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].C(=O)([O-])[O-].[Cs+].[Cs+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>FC1=CN(C=2N=C(N=C(C21)OC)NC=2C(=NN(C2)C(C#N)(C)C)C)COCC[Si](C)(C)C | 3 |
[CH2:1]([N:3]([CH2:6][CH3:7])[CH2:4][CH3:5])[CH3:2].CS(Cl)(=O)=[O:10].[Cl-].C(OC([NH:24][C@H:25]1[CH2:30][CH2:29][C@H:28]([C:31]([N:33]2[CH2:41][C:40]3[C:35](=[CH:36]C=[C:38](CO)[CH:39]=3)[CH2:34]2)=[O:32])[CH2:27][CH2:26]1)=O)C1C=CC=CC=1>O>[O:10]1[CH2:5][CH2:4][N:3]([CH2:6][C:7]2[CH:36]=[C:35]3[C:40](=[CH:39][CH:38]=2... | 1 |
C(C)OC(C1=C(N=CC=C1)Cl)=O.C1(=CC=CC=C1)C=1OC=C(N1)B1OC(C(O1)(C)C)(C)C>C([O-])([O-])=O.[K+].[K+].O1CCOCC1>C1(=CC=CC=C1)C=1OC=C(N1)C1=C(C(=O)OCC)C=CC=N1 | 3 |
NCCOC1=C(C=C(C=C1C)C=1NC(C2=C(C=C(C=C2C1)OC)OC)=O)C>C(=O)O>COC=1C=C2C=C(NC(C2=C(C1)OC)=O)C1=CC(=C(OCCNC=O)C(=C1)C)C | 3 |
[Br:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.[CH3:10][C:11]([S@@:14]([NH2:16])=[O:15])([CH3:13])[CH3:12]>C(Cl)Cl.[Cu]>[Br:1][C:2]1[CH:9]=[CH:8][C:5](/[CH:6]=[N:16]/[S:14]([C:11]([CH3:13])([CH3:12])[CH3:10])=[O:15])=[CH:4][CH:3]=1 | 2 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10]2[C:11](=[O:22])[NH:12][C:13](=[O:21])[C:14]=2[C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:5][CH:4]=1.[CH3:23][C:24]1[O:28][N:27]=[C:26]([CH2:29]O)[CH:25]=1.N(C(OCC)=O)=NC(OCC)=O.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>C1COCC1>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([... | 1 |
[F:1][CH:2]([F:18])[O:3][C:4]1[CH:9]=[CH:8][C:7]([CH2:10][O:11][CH3:12])=[CH:6][C:5]=1[CH:13]1OCC[O:14]1.CC(C)=O.Cl>CCOC(C)=O>[F:1][CH:2]([F:18])[O:3][C:4]1[CH:9]=[CH:8][C:7]([CH2:10][O:11][CH3:12])=[CH:6][C:5]=1[CH:13]=[O:14] | 2 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]([CH2:21][C:22]2[CH:30]=[CH:29][C:25]([C:26]([OH:28])=O)=[CH:24][CH:23]=2)[C:9]2[S:10][CH:11]=[C:12]([C:14]3[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][CH:15]=3)[N:13]=2)=[CH:4][CH:3]=1.ON1C2C=CC=CC=2N=N1.Cl.C(N=C=NCCCN(C)C)C.C(N(CC)CC)C.O.[NH2:61][C:62]1[NH:66][N:65]=[N:64][N:63]=1>CN(C=... | 1 |
Cl.CNOC.COC1=C(C(=O)O)C=CC(=C1)C(F)(F)F>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>CON(C(C1=C(C=C(C=C1)C(F)(F)F)OC)=O)C | 3 |
COC1=C(C=C(C=C1)C1=C(C=C(C=C1)C(=O)OC)C)B1OC(C(O1)(C)C)(C)C.FC(C=1C=C(CN(C=2N=NN(N2)C)CC2=C(C=CC(=C2)C(F)(F)F)I)C=C(C1)C(F)(F)F)(F)F>C([O-])([O-])=O.[K+].[K+].CC(=O)C.ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>FC(C=1C=C(CN(C... | 3 |
Cl[Si](C(C)C)(C(C)C)C(C)C.C(C)C(C#CC1=C2C(SC=C2)=C(C2=C1SC=C2)C#CC(CCCCCC)CC)CCCC>C1CCCO1.C(C)(C)(C)[Li]>C(C)C(C#CC1=C2C(SC(=C2)[Si](C(C)C)(C(C)C)C(C)C)=C(C2=C1SC(=C2)[Si](C(C)C)(C(C)C)C(C)C)C#CC(CCCCCC)CC)CCCC | 3 |
[S-]C#N.[NH4+].NC1=CC=C(C(=O)O)C=C1>>NC1=C(C=C(C(=O)O)C=C1)SC#N | 5 |
Cl[CH2:2][CH2:3][P:4](=[O:11])([O:8][CH2:9][CH3:10])[O:5][CH2:6][CH3:7].[PH:12](=[O:19])([O:16][CH2:17][CH3:18])[O:13][CH2:14][CH3:15].[K]>>[CH2:2]([P:12](=[O:19])([O:16][CH2:17][CH3:18])[O:13][CH2:14][CH3:15])[CH2:3][P:4](=[O:11])([O:8][CH2:9][CH3:10])[O:5][CH2:6][CH3:7] | 1 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9]2[C:10]([C:19]([OH:21])=O)=[CH:11][C:12]3[O:16][CH:15]=[N:14][C:13]=3[C:17]=2[F:18])=[C:4]([Cl:22])[CH:3]=1.C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.[CH3:44][C:45]1([CH3:53])[O:49][CH:48]([CH2:50][O:51][NH2:52])[CH2:47][O:46]1.[NH4+].[Cl-]>C(Cl)Cl>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([NH... | 1 |
C(C)OC(OCC)OCC.ClC=1C=CC2=C(N=C(O2)C=2C=CC(=C(N)C2)NCCC(F)(F)F)C1>C1(=CC=C(C=C1)S(=O)(=O)O)C>ClC=1C=CC2=C(N=C(O2)C2=CC3=C(N(C=N3)CCC(F)(F)F)C=C2)C1 | 3 |
C(\C=C\C)(=O)OC>>CC=1C(=CNC1)C(=O)OC | 5 |
ClC=1C2=C(N=CN1)N(C(=C2I)C)COCC[Si](C)(C)C>O1CCOCC1.N>IC1=C(N(C=2N=CN=C(C21)N)COCC[Si](C)(C)C)C | 3 |
ClC1=CC(=C(N(C(/C=C/C(=O)OCC)=O)CC2=C(C=C(C=C2)OC)OC)C=C1)C(O)C1=C(C(=CC=C1)OC)Cl>>ClC=1C=CC2=C([C@H](O[C@@H](C(N2CC2=C(C=C(C=C2)OC)OC)=O)CC(=O)OCC)C2=C(C(=CC=C2)OC)Cl)C1 | 5 |
FC1(C=2N(CCC(C1)O)N=C1C2CNCC1)F.BrC1=NC=CC(=C1F)NC(OC1=CC=CC=C1)=O>ClCCl.CCN(CC)CC>BrC1=NC=CC(=C1F)NC(=O)N1CC=2C(=NN3C2C(CC(CC3)O)(F)F)CC1 | 3 |
C(C)(C)(C)[Si](C)(C)Cl.BrC1=C(C=C(C=C1)OC)CCO>c1cnc[nH]1.ClCCl>BrC1=C(CCO[Si](C)(C)C(C)(C)C)C=C(C=C1)OC | 3 |
[CH2:1]([O:3][C:4]1[CH:9]=[CH:8][N+:7]([O-])=[CH:6][CH:5]=1)[CH3:2].C(OC(=O)C)(=[O:13])C>>[CH2:1]([O:3][C:4]1[CH:9]=[CH:8][N:7]=[C:6]([OH:13])[CH:5]=1)[CH3:2] | 1 |
CC(C=C)O.CC(C=O)CSC1=CC=CC=C1>>CC(C=O)(C\C=C\C)CSC1=CC=CC=C1 | 5 |
[F:1][C:2]([F:26])([F:25])[C:3]1[CH:4]=[C:5]([C:13](C2C=CC([N+]([O-])=O)=C(C)C=2)=[O:14])[CH:6]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:8]=1>[Pd].C(O)(C)C>[F:1][C:2]([F:25])([F:26])[C:3]1[CH:4]=[C:5]([CH:13]=[O:14])[CH:6]=[C:7]([C:9]([F:10])([F:11])[F:12])[CH:8]=1 | 2 |
NC1=NC2=C(C=C(C=C2C=C1)Cl)S(=O)(=O)NC1=CC=C(C(=O)O)C=C1>>NC1=NC2=C(C=CC=C2C=C1)S(=O)(=O)NC1=CC=C(C(=O)O)C=C1 | 5 |
NC1CCN(CC1)C(=O)OC(C)(C)C.ClC=1C=C(C(=O)Cl)C=CC1F>>ClC=1C=C(C(=O)NC2CCN(CC2)C(=O)OC(C)(C)C)C=CC1F | 5 |
BrC1=CC=C(C=C1)C(F)(F)F.Cl.N[C@@H](CC(=O)O)CC>>FC(C1=CC=C(C=C1)N[C@@H](CC(=O)O)CC)(F)F | 5 |
C(C)(=O)O[C@H]1[C@@H](O[C@]([C@H]1OCC1=CC=CC=C1)(C(F)F)COCC1=CC=CC=C1)N1C=2N=C(NC(C2N=C1)=O)NC(C(C)C)=O>>NC=1NC(C=2N=CN(C2N1)[C@@H]1O[C@]([C@H]([C@H]1O)OCC1=CC=CC=C1)(C(F)F)COCC1=CC=CC=C1)=O | 5 |
C[C@]3(C[C@@]24C[C@H]([C@]1(C(=C[C@@H](C1(C)C)O)[C@]([C@@H]2CC[C@@H]3[C@H]4O)(C)O)O)O)O>>CC1([C@]2([C@@H](C[C@@]34[C@H]([C@]([C@@H]2C[C@@H]1O)(O)C)CC[C@@H]([C@@](C3)(O)C)[C@H]4O)O)O)C | 5 |
C(C)(C)(C)OC(NC)=O.C(C)OC(C(=C)CBr)=O.C(C)(C)(C)OC(=O)N(C)CC(C(=O)OCC)=C>O.C1CCCO1.[H-].[Na+]>OCC(C(=O)OCC)=C | 3 |
CC=1N=C(SC1)CO>ClCCl.ClS(Cl)=O>ClCC=1SC=C(N1)C | 3 |
[CH3:1][O:2][C:3](=[O:30])[CH2:4][C:5]1[CH:6]=[C:7]([C:13]2[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][C:14]=2[CH2:23][NH:24][CH:25]2[CH2:29][CH2:28][CH2:27][CH2:26]2)[C:8]([O:11][CH3:12])=[CH:9][CH:10]=1.Cl[C:32]([O:34][CH2:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)=[O:33]>>[CH3:1][O:2][C:3](=[... | 1 |
[I:1][C:2]1[C:3]([OH:12])=[C:4]([O:10][CH3:11])[CH:5]=[C:6]([CH:9]=1)[CH:7]=[O:8].[C:13](=O)([O-])[O-].[K+].[K+].O>CN(C=O)C>[CH3:11][O:10][C:4]1[CH:5]=[C:6]([CH:9]=[C:2]([I:1])[C:3]=1[O:12][CH3:13])[CH:7]=[O:8] | 1 |
FC(COC1=C(C=CC=C1)C=1C(C(=CN(N1)CC1COC1)C(=O)OC)=O)F>CO[H].[OH-].[Na+]>FC(COC1=C(C=CC=C1)C=1C(C(=CN(N1)CC1COC1)C(=O)O)=O)F | 3 |
CC1=C(OC=2C=CC(=NC2)CO)C=CC(=C1)[N+](=O)[O-]>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>CC1=C(OC=2C=CC(=[N+](C2)[O-])CO)C=CC(=C1)[N+](=O)[O-] | 3 |
NCCCCOC=1C(=C(C2=CC=CC=C2C1)O)C(=O)OC.C(C1=CC=CC=C1)(C1=CC=CC=C1)OC(C1=C(C=CC=C1)N(C1=CC=C(C=C1)CC(NC(=O)OC)C(=O)O)C(C(=O)OCC1=CC=CC=C1)=O)=O>>C(C1=CC=CC=C1)(C1=CC=CC=C1)OC(=O)C1=C(C=CC=C1)N(C1=CC=C(C[C@H](NC(=O)OC)C(=O)NCCCCOC=2C(=C(C3=CC=CC=C3C2)O)C(=O)OC)C=C1)C(C(=O)OCC1=CC=CC=C1)=O | 5 |
N(N)C1=NC=CN=C1.C1(=CC=CC=C1)C(C(C(C)=O)=NO)=O>CCO[H].Cl.[OH-].[Na+].C(C)(=O)O>CC1=C(C(=NN1C1=NC=CN=C1)C1=CC=CC=C1)N=O | 3 |
NC(C1=CC=CC=C1)=C(C(=O)NC)C(CC(C1=CC=CC=C1)O)=O>C(C)OCC.CCO[H].Cl>C1(=CC=CC=C1)C=1OC(CC(C1C(=O)NC)=O)C1=CC=CC=C1 | 3 |
CC1=C(C=CC=C1)N1CCNCC1.ClC1=C(C=C(C=C1)C1=NN(C2=C1CN(CC2)C(C)=O)CC2OC2)[N+](=O)[O-]>ClCCl.FC(S(=O)(=O)[O-])(F)F.[Yb+3].FC(S(=O)(=O)[O-])(F)F.FC(S(=O)(=O)[O-])(F)F>ClC1=C(C=C(C=C1)C1=NN(C2=C1CN(CC2)C(C)=O)CC(CN2CCN(CC2)C2=C(C=CC=C2)C)O)[N+](=O)[O-] | 3 |
C(C1=CC=CC=C1)N1N=C(C=C1C=1C=C2CN(C(C2=CC1)=O)C1C(NC(CC1)=O)=O)OC>C(=O)(C(F)(F)F)O.[HH].[Pd].C(C)(=O)O>COC1=CC(=NN1)C=1C=C2CN(C(C2=CC1)=O)C1C(NC(CC1)=O)=O | 3 |
Br[C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][CH:3]=1.[NH2:9][C:10]1[CH:17]=[CH:16][CH:15]=[CH:14][C:11]=1[C:12]#N.CC[O:20]CC>>[NH2:9][C:10]1[CH:17]=[CH:16][CH:15]=[CH:14][C:11]=1[C:12]([C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][CH:3]=1)=[O:20] | 1 |
ClC=1C=C(C=CC1)[C@@H]1[C@H](C1)C(=O)O.NC1=NC=CC(=C1)NCC=1N=C2N(C=C(C=C2N2C(CCC2)=O)C2CC2)C1>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>ClC=1C=C(C=CC1)[C@@H]1[C@H](C1)C(=O)NC1=NC=CC(=C1)NCC=1N=C2N(C=C(C=C2N2C(CCC2)=O)C2CC2)C1 | 3 |
C(C#C)Br.ClC=1C=C(NC2=NC=NC3=CC(=CC(=C23)OC2CCNCC2)OC)C=CC1F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC=1C=C(NC2=NC=NC3=CC(=CC(=C23)OC2CCN(CC2)CC#C)OC)C=CC1F | 3 |
C(C1=CC=CC=C1)OC(=O)N([C@H]1CN(CCCC1)C(=O)OC(C)(C)C)C>ClCCl.Cl>N1C[C@@H](CCCC1)N(C(OCC1=CC=CC=C1)=O)C | 3 |
[CH:1]([N:4]([S:12](=[O:16])(=[O:15])[NH:13]C)[C:5](=O)OC(C)(C)C)([CH3:3])[CH3:2].Cl>>[CH:1]([N:4]([CH3:5])[S:12]([NH2:13])(=[O:16])=[O:15])([CH3:3])[CH3:2] | 1 |
C(#N)C=1C=NN2C1NC(C=C2C2CCN(CC2)C(=O)OC(C)(C)C)=O>O.ClCCl.C(=O)(C(F)(F)F)O.N>O=C1NC=2N(C(=C1)C1CCNCC1)N=CC2C#N | 3 |
[C:1]1([CH:11]([NH:14]C(=O)C(Cl)(Cl)Cl)[CH:12]=[CH2:13])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.[OH-].[Na+]>C(O)C>[C:1]1([CH:11]([NH2:14])[CH:12]=[CH2:13])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1 | 1 |
C(N(CC)CC)C.[CH3:8][C@@:9]12[C:15]([CH3:17])([CH3:16])[C@@H:12]([CH2:13][CH2:14]1)[CH:11]([C:18](Cl)=[O:19])[C:10]2=[O:21].[C:22]([O:26][C:27]([NH:29][NH:30][C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=1[Cl:37])=[O:28])([CH3:25])([CH3:24])[CH3:23]>ClCCl>[C:22]([O:26][C:27]([NH:29][N:30]([C:31]1[CH:36]=[CH:35][CH:34]=[CH... | 1 |
CC1(COC2=CC=CC=C2C1=O)C(=O)OCC>C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>CC1(COC2=CC=CC=C2C1)C(=O)OCC | 3 |
ClCCCCC(=O)C1=CC2=C(CCNCC2)C=C1>C1CCCO1.CCN(CC)CC.C(C)(=O)Cl>C(C)(=O)N1CCC2=C(CC1)C=CC(=C2)C(CCCCCl)=O | 3 |
[OH-].[Na+].C[O:4][C:5](=[O:40])[CH2:6][CH2:7][C:8]([C:10]1[C:18]2[C:13](=[CH:14][CH:15]=[C:16]([Cl:19])[CH:17]=2)[N:12]([CH2:20][C:21]2[CH:22]=[N:23][C:24]([C:27]3[C:32]4[O:33][C:34]5[CH:39]=[CH:38][CH:37]=[CH:36][C:35]=5[C:31]=4[CH:30]=[CH:29][CH:28]=3)=[CH:25][CH:26]=2)[CH:11]=1)=[O:9].Cl>O1CCCC1.CO.O>[Cl:19][C:16]1... | 1 |
N[C@H]([C@H](C[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(OC)=O)O)CC1=CC=CC=C1.FC(C(=O)O)(F)F.C[C@H]([C@@H](C(=O)O)N1C(N(CC1)CC1=CC=NC2=CC=CC=C12)=O)CC>>C(C1=CC=CC=C1)[C@@H](C[C@@H]([C@H](CC1=CC=CC=C1)NC([C@H](C(CC)C)N1C(N(CC1)CC1=CC=NC2=CC=CC=C12)=O)=O)O)NC(=O)[C@H](C(C)(C)C)NC(OC)=O | 5 |
NC1CN(CCC1)C(=O)OC(C)(C)C.ClC1=NC(=CC(=C1)I)Cl>>ClC1=CC(=CC(=N1)NC1CN(CCC1)C(=O)OC(C)(C)C)I | 3 |
NC1C(NC(CC1)=O)=O.C1(=CC=CC2=CC=CC=C12)C(=O)OC(=O)C1=CC=CC2=CC=CC=C12>C1CCCO1.CCN(CC)CC>O=C1NC(CCC1N1C(C2=CC=CC=3C2=C(C1=O)C=CC3)=O)=O | 3 |
N#CBr.NC=1C(=NC=C(C1)Br)O>O.CCO[H]>BrC=1C=C2C(=NC1)OC(=N2)N | 3 |
CC(CN(C1CCNCC1)C(=O)C1=C(SC(=C1)Cl)Cl)C>>CC(CN(C1CCNCC1)CC1=C(SC(=C1)Cl)Cl)C | 5 |
[CH:1]([NH:4]C(C)C)(C)C.[CH2:8]([Li])[CH2:9][CH2:10][CH3:11].[C:13](#[N:17])[CH:14]([CH3:16])[CH3:15].BrCC1[CH:25]=[CH:24][C:23]([C:26]2[CH:31]=[CH:30][C:29]([CH2:32]Br)=[CH:28][CH:27]=2)=[CH:22][CH:21]=1.[CH3:34]CCCCC>C1COCC1>[CH3:11][C:10]([C:1]#[N:4])([CH3:34])[CH2:9][C:8]1[CH:21]=[CH:22][C:23]([C:26]2[CH:27]=[CH:28... | 1 |
[Br-].[CH3:2][C:3]1[C:7]([CH3:8])=[C:6]([CH3:9])[S:5][C:4]=1[CH2:10][P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[CH2:30]([O:32][C:33](=[O:44])[CH:34]=[C:35]([CH3:43])[CH:36]=[CH:37][CH:38]=[C:39]([CH:41]=O)[CH3:40])[CH3:31]>C1OCCC1.CO.O>[CH2:30]([O:32][C:33](=[O:44])[CH:34]=[C:35]([CH3:43])/[CH:36]=[CH:37]/[CH:38]=[C:39]... | 1 |
[CH3:1][O:2][C:3](=[O:13])[CH2:4][CH2:5][CH2:6][CH:7]1[CH2:12][CH2:11][NH:10][CH2:9][CH2:8]1.C([O-])([O-])=O.[K+].[K+].I[CH2:21][CH2:22][CH2:23][CH2:24][N:25]1[C:33](=[O:34])[CH:32]2[CH:27]([CH:28]=[CH:29][CH:30]=[CH:31]2)[C:26]1=[O:35]>CC(C)=O>[CH3:1][O:2][C:3](=[O:13])[CH2:4][CH2:5][CH2:6][CH:7]1[CH2:12][CH2:11][N:10... | 1 |
COC(=O)C1=CC=C(C=C1)CBr.CC1=C2N(C(NC1=O)=O)C=CS2>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>COC(C1=CC=CC=C1)=O | 3 |
[NH:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[N:2]1.[Cl:10][CH2:11][CH2:12][CH2:13][CH2:14]Br>[OH-].[Na+].[Br-].C([N+](CCCC)(CCCC)CCCC)CCC>[Cl:10][CH2:11][CH2:12][CH2:13][CH2:14][N:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[N:2]1 | 2 |
CN1N=C(C=C1)N.ClC1=CC(=C2C(=N1)N(C=C2C#N)COCC[Si](C)(C)C)C2CC2>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].C(=O)([O-])[O-].[Cs+].[Cs+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>C1(CC1)C1=C2C(=NC(=C1)NC1=NN(C=C1)C)N(C=C2C#N... | 3 |
NC1=C(C=O)C=CC=C1Cl.C(C)(C)(C)OC(=O)N[C@H](C(CC(=O)OCC)=O)C>>C(C)(C)(C)OC(=O)N[C@@H](C)C1=NC2=C(C=CC=C2C=C1C(=O)OCC)Cl | 3 |
C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.COC([C@@H](N)C)=O>C1CCCO1.CN1CCOCC1.C(C(C)C)OC(=O)Cl>COC([C@H](C)NC([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)=O)=O | 3 |
N(C)OC.C(C)(C)(C)OC(=O)N(C)CCC(=O)O>>CON(C(CCN(C(OC(C)(C)C)=O)C)=O)C | 5 |
C(CCO)O.N1C(=NC2=C1C=CC=C2)C(=O)N([C@@H]2CN(C[C@@H](C2)C(=O)N2CCOCC2)C(=O)OC(C)(C)C)CC(C)C>>OCCCN1C(=NC2=C1C=CC=C2)C(=O)N([C@@H]2CN(C[C@@H](C2)C(=O)N2CCOCC2)C(=O)OC(C)(C)C)CC(C)C | 5 |
C(C)(C)C1=C(C(=CC=C1)C(C)C)N1C(=NC=C1)C=1C=C(C=CC1)O>>ClP(OC=1C=C(C=CC1)C=1N(C=CN1)C1=C(C=CC=C1C(C)C)C(C)C)Cl | 5 |
BrC1=NC=CC=C1.FC1=C(C=CC(=C1)F)B(O)O>C1(=CC=CC=C1)C.O.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>FC1=C(C=CC(=C1)F)C1=NC=CC=C1 | 3 |
FC1=CC=CC=2CC3=C(CCC21)C(=CC=C3)F.C(C)(C)(C)OC(=O)N(CC(=O)OCC)C(C)C>C1CCCO1.C(CCC)[Li].C(C)(=O)OCC.[Cl-].[NH4+]>FC1=CC=CC=2C(C3=C(CCC21)C(=CC=C3)F)C(CN(C(OC(C)(C)C)=O)C(C)C)=O | 3 |
C(Br)C=C.CC1(CO)COC([C:12]2[N:16]([CH3:17])[N:15]=[CH:14][C:13]=2[N+:18]([O-:20])=[O:19])OC1>>[CH3:17][N:16]1[CH:12]=[C:13]([N+:18]([O-:20])=[O:19])[CH:14]=[N:15]1 | 2 |
N1(CCC2=CC=CC=C12)NC(=O)C1CN(CCC1)CCN(C)C>>Cl.Cl.N1(CCC2=CC=CC=C12)NC(=O)C1CN(CCC1)CCN(C)C | 5 |
C(=O)(OC(C)(C)C)NCCN.COC1=C(C=CC(=C1)OC)C1=CC(NC(N1CC(=O)O)=S)=O>>COC1=C(C=CC(=C1)OC)C1=CC(NC(N1CC(=O)NCCNC(OC(C)(C)C)=O)=S)=O | 5 |
C(=C)B1OC(C)(C)C(C)(C)O1.BrC1=CC=C2C=NC=NC2=C1>C1(=CC=CC=C1)C.O.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(=C)C1=CC=C2C=NC=NC2=C1 | 3 |
C(#N)C=1C=C(C=CC1)CS(=O)(=O)NC>>NCC=1C=C(C=CC1)CS(=O)(=O)NC | 5 |
Cl.NC1(CC1)C=1NC(=CC1C(=O)O)C1=C2N=C(C(=NC2=CC=C1)C)NC(C)(C)C.C(C)(C)(C)OC(=O)NC1(CC1)C=1NC(=CC1C(=O)OCC)C1=C2N=C(C(=NC2=CC=C1)C)NCC(F)F.Cl.NC1(CC1)C=1NC(=CC1C(=O)O)C1=C2N=C(C(=NC2=CC=C1)C)NCC(F)F>N(C)(C)C=O.ClCCl.C(C)(C)N(C(C)C)CC.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>FC(CNC=1C(=NC2=CC... | 3 |
C(C)(C)(C)OC(=O)NC(C)(C(=O)O)C.N1N=C(C2=CC=CC=C12)/C=C/C1=CC=C(C(=O)N2CCNCC2)C=C1>CO[H].Cl.Cl.C(C)N=C=NCCCN(C)C.CN1CCOCC1.O.ON1N=NC2=C1C=CC=C2>Cl.Cl.NC(C(=O)N1CCN(CC1)C(C1=CC=C(C=C1)\C=C\C1=NNC2=CC=CC=C12)=O)(C)C | 3 |
ClC=1C(=CC(=NC1)F)I.CC(C)(C)OC(=O)NC=1C=C(C=CC1)B(O)O>>ClC=1C(=CC(=NC1)F)C=1C=C(C=CC1)NC(OC(C)(C)C)=O | 5 |
C(C)(=O)NC1=C(C2=C(S1)CC(CC2)C(C)(C)C)C(=O)OC>[Ni]>COC(C(CNC(C)=O)C1CCC(CC1)C(C)(C)C)=O | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:8]2[C:17]([CH3:19])([CH3:18])[CH2:16][C:15]3[C:10](=[CH:11][CH:12]=[C:13]([C:20]([OH:22])=[O:21])[CH:14]=3)[NH:9]2)[CH:5]=[CH:6][CH:7]=1.[CH3:23][CH:24]([S:26](Cl)(=[O:28])=[O:27])[CH3:25].C(OCC)(=O)C>N1C=CC=CC=1>[CH3:19][C:17]1([CH3:18])[CH2:16][C:15]2[C:10](=[CH:11][CH:12]=[C:13]([C:20](... | 1 |
C([O:3][C:4](=[O:31])[CH2:5][CH:6]1[C:14]2[N:10]([C:11]3[N:26]=[CH:25][CH:24]=[C:23]([S:27]([CH3:30])(=[O:29])=[O:28])[C:12]=3[C:13]=2[S:15][C:16]2[CH:21]=[CH:20][C:19]([Cl:22])=[CH:18][CH:17]=2)[CH2:9][CH2:8][CH2:7]1)C.[OH-].[Na+]>C1COCC1.CO>[Cl:22][C:19]1[CH:20]=[CH:21][C:16]([S:15][C:13]2[C:12]3[C:23]([S:27]([CH3:30... | 2 |
C(=O)=O.C1(=CC=CC=C1)NC1=CC=CC=C1>C1CCCO1.[HH].[H-].[Na+]>C1(=CC=CC=C1)N(C([O-])=O)C1=CC=CC=C1.[Na+] | 3 |
FC1(CC=C(CC1)C1=CC=C(C=N1)N)F>CO[H].[HH].[Pd]>FC1(CCC(CC1)C1=CC=C(C=N1)N)F | 3 |
BrC1=C(C=CC(=C1)Cl)CSC=1C=C(C=CC1)CO>ClCCl.[O-2].[O-2].[Mn+4]>BrC1=C(C=CC(=C1)Cl)CSC=1C=C(C=O)C=CC1 | 3 |
ClC=1N=NC(=CC1)Cl.C(C)(C)(C)OC(C(C)(C)SC=1SC=C(N1)CCO)=O>>C(C)(C)(C)OC(C(C)(C)SC=1SC=C(N1)CCOC=1N=NC(=CC1)Cl)=O | 5 |
C[Al](C)C.[CH3:5][N:6]([CH3:23])[CH:7]1[CH2:11][CH2:10][N:9]([C:12]2[N:17]=[C:16]([O:18][CH3:19])[C:15]([NH2:20])=[C:14]([O:21][CH3:22])[N:13]=2)[CH2:8]1.[CH3:24][C:25]1[CH:40]=[CH:39][C:38]([Si:41]([CH3:44])([CH3:43])[CH3:42])=[CH:37][C:26]=1[O:27][C:28]1[O:32][C:31]([C:33](OC)=[O:34])=[CH:30][CH:29]=1>C1(C)C=CC=CC=1.... | 2 |
[Br:1][C:2]1[C:23]([Cl:24])=[CH:22][C:5](/[CH:6]=[CH:7]\[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=2[NH:14][C:15](=[O:21])[O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[C:4]([CH2:25][OH:26])[CH:3]=1.C([O-])(O)=O.[Na+].CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O>C(Cl)Cl>[Br:1][C:2]1[C:23]([Cl:24])=[CH:22][C:5](/[CH:6]=[CH:... | 2 |
[CH3:1][N:2]1[CH:6]=[CH:5][N:4]=[CH:3]1.C([Li])CCC.[CH3:12][S:13][C:14]1[CH:21]=[CH:20][C:17]([CH:18]=[O:19])=[CH:16][CH:15]=1>C1COCC1>[CH3:1][N:2]1[CH:6]=[CH:5][N:4]=[C:3]1[CH:18]([C:17]1[CH:20]=[CH:21][C:14]([S:13][CH3:12])=[CH:15][CH:16]=1)[OH:19] | 1 |
NC1=CC=CC2=CC=CC(=C12)N.BrC=1C=C(C=CC1)B(O)O>>BrC=1C=C(C=CC1)B1NC=2C=CC=C3C=CC=C(N1)C23 | 5 |
ClCC(=O)N1CCOCC1.[Cl-].N1(CCOCC1)C(C[N+]1=CC=CC2=CC=CC=C12)=O>CC#N.N1=CC=CC2=CC=CC=C12>C(#N)C=1C=C(N2C1C=CC1=CC=CC=C21)C(=O)N2CCOCC2 | 3 |
BrC1=CC=C(C=C1)[C@H]1[C@@H](C1)NS(=O)(=O)C(C)C>ClCCl.O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+]>CC1(OB(OC1(C)C)C1=CC=C(C=C1)[C@H]1[C@@H](C1)NS(=O)(=O)C(C)C)C | 3 |
C(OC([N:6]1[CH2:11][CH2:10][C:9]2[O:12][C:13]3[C:18]([O:19][CH3:20])=[CH:17][CH:16]=[C:15]([C:21]([OH:23])=[O:22])[C:14]=3[C:8]=2[CH2:7]1)=O)C.[OH-].[K+]>CO.O>[CH3:20][O:19][C:18]1[C:13]2[O:12][C:9]3[CH2:10][CH2:11][NH:6][CH2:7][C:8]=3[C:14]=2[C:15]([C:21]([OH:23])=[O:22])=[CH:16][CH:17]=1 | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C(=O)O.COC(C1=C(C=CC=C1)N)=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>COC(=O)C1=C(C=CC=C1)NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
[C:1]([O:4][CH2:5][C@@H:6]1[C@@H:11]([O:12][CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[C@H:10]([CH:20]=[CH2:21])[C@H:9]([O:22][CH2:23][C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[C@@H:8]([O:30][C:31](=O)C)[O:7]1)(=[O:3])[CH3:2].CO.B(F)(F)F>C(Cl)Cl>[C:1]([O:4][CH2:5][C@@H:6]1[C@@H:11]([O:12][CH2:13][C:14]... | 2 |
[F:1][C:2]1([F:33])[CH2:7][CH2:6][CH:5]([NH:8][C:9]([C:11]2[N:12]=[C:13]([C:25]3[CH:30]=[CH:29][C:28]([Cl:31])=[CH:27][C:26]=3[Cl:32])[N:14]([C:18]3[CH:23]=[CH:22][C:21]([OH:24])=[CH:20][CH:19]=3)[C:15]=2[CH2:16][OH:17])=[O:10])[CH2:4][CH2:3]1.C(N(CC)CC)C.[F:41][C:42]([F:50])([F:49])[CH2:43][CH2:44][S:45](Cl)(=[O:47])=... | 2 |
C[C:2](C)([C:6]([O-:8])=O)[C:3]([O-:5])=O.[CH3:10][O:11][C:12]([NH2:14])=[NH:13].Cl.C[O-].[Na+]>>[CH3:10][O:11][C:12]1[N:14]=[C:3]([OH:5])[CH:2]=[C:6]([OH:8])[N:13]=1 | 1 |
C(C)(=O)O[C@@H]1C[C@@H]2CC=C3[C@]4(CC[C@@H]([C@@]4(C)CC[C@@H]3[C@]2(CC1)COC(C)=O)OC(C(C)(C)C)=O)O>O.C(C)(=O)OCC.C(C)(=O)O.[OH-].[K+]>O[C@@H]1C[C@@H]2CC=C3[C@]4(CC[C@@H]([C@@]4(C)CC[C@@H]3[C@]2(CC1)CO)O)O | 3 |
O=[C:2]([CH3:9])[CH2:3][C:4]([O:6][CH2:7][CH3:8])=[O:5].C[O:11][CH:12](OC)[N:13](C)C.C(N(CC)CC)C.[C:25](#N)[CH2:26][C:27]#[N:28]>C(O)C.O.C(O)(=O)C>[C:27]([C:26]1[C:12]([OH:11])=[N:13][C:2]([CH3:9])=[C:3]([CH:25]=1)[C:4]([O:6][CH2:7][CH3:8])=[O:5])#[N:28] | 1 |
CI.[Si](C)(C)(C(C)(C)C)OCC1(C=2N(C3=C(O1)C=CC(=C3)[N+](=O)[O-])C(NN2)=O)CO[Si](C)(C)C(C)(C)C>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>[Si](C)(C)(C(C)(C)C)OCC1(C=2N(C3=C(O1)C=CC(=C3)[N+](=O)[O-])C(N(N2)C)=O)CO[Si](C)(C)C(C)(C)C | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.Cl.C(C)OC([C@@H](C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)N)C)=O>>C(C)OC([C@@H](C[C@@H](CC1=CC=C(C=C1)C1=CC=CC=C1)N=C=O)C)=O | 5 |
[NH2:1][C:2]1[C:3](=[O:14])[N:4]([CH2:12][CH3:13])[C:5](=[O:11])[N:6]([CH2:9][CH3:10])[C:7]=1[NH2:8].[C:15]1([C:21]2[CH:31]=[CH:30][C:24]([CH:25]=[CH:26][C:27](O)=O)=[CH:23][CH:22]=2)[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1>>[CH2:12]([N:4]1[C:3](=[O:14])[C:2]2[NH:1][C:27](/[CH:26]=[CH:25]/[C:24]3[CH:30]=[CH:31][C:21]([C... | 1 |
ClC=1C(=C(OCC(=O)OCC)C=C(C1CC1=CC(=C(C=C1)O)CC1=CC=C(C=C1)F)Cl)F>O.C1CCCO1.O[Li].O>ClC=1C(=C(OCC(=O)O)C=C(C1CC1=CC(=C(C=C1)O)CC1=CC=C(C=C1)F)Cl)F | 3 |
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