smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
O[C@@H:2]([C-:4]1[CH:8]=[CH:7][CH:6]=[CH:5]1)[CH3:3].[C-:9]1([C@H:14](O)[CH3:15])[CH:13]=[CH:12][CH:11]=[CH:10]1.[Fe+2:17].C(OC(=O)C)(=O)C.CCCCCC.[N:31]1[CH:36]=CC=C[CH:32]=1>>[CH3:32][N:31]([CH3:36])[C@@H:2]([C-:4]1[CH:8]=[CH:7][CH:6]=[CH:5]1)[CH3:3].[C-:9]1([C@H:14]([N:31]([CH3:36])[CH3:32])[CH3:15])[CH:13]=[CH:12][C... | 1 |
C(C)(C)(C)OC(=O)N[C@H]1CCC=2N(C3=CC=C(C=C3C2C1)F)CC(=O)OCC>ClCCl.Cl.O1CCOCC1>Cl.N[C@H]1CCC=2N(C3=CC=C(C=C3C2C1)F)CC(=O)OCC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC=1C=C(C=CC1)[C@H](CN[C@@H](CC1=CC=C(C=C1)I)C)O>>ClC=1C=C(C=CC1)[C@H](CN(C(OC(C)(C)C)=O)[C@@H](CC1=CC=C(C=C1)I)C)O | 5 |
BrC1=C(C=C(C=C1)S(=O)(=O)C)F.N[C@@H]1C(N(CCC1)C1CCN(CC1)C(=O)OC(C)(C)C)=O>>FC1=C(C=CC(=C1)S(=O)(=O)C)NC1C(N(CCC1)C1CCN(CC1)C(=O)OC(C)(C)C)=O | 5 |
BrC1=C(C=C(C=C1C)C)C.NC1=C(C=C(C(=C1)Cl)OC)CC(C(CC)C)O>>ClC1=C(C=C2C=C(NC2=C1)C(CC)C)OC | 5 |
[NH2:1][C:2]1[C:3]([CH3:27])=[C:4]2[C:10]([CH:11]3[CH2:16][CH2:15][N:14]([C:17]([CH:19]4[CH2:23][CH2:22][CH2:21][CH2:20]4)=[O:18])[C:13]([CH3:25])([CH3:24])[CH2:12]3)=[CH:9][N:8]([CH3:26])[C:5]2=[N:6][CH:7]=1.[C:28]([C:30]1[CH:31]=[C:32]([CH:36]=[C:37]([O:39][CH3:40])[CH:38]=1)[C:33](Cl)=[O:34])#[N:29]>C(Cl)Cl>[C:28]([... | 2 |
[CH3:1][C:2]1([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH2:6][C:5](=O)[NH:4][C:3]1=O.[H-].[Li+].[Al+3].[H-].[H-].[H-]>>[CH3:1][C:2]1([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH2:6][CH2:5][NH:4][CH2:3]1 | 1 |
[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]#[C:9][CH:10]=[C:11]2[CH2:16][CH2:15][NH:14][CH2:13][CH2:12]2)[N:3]=1.F[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][N:19]=1.O>CN1CCCC1=O>[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]#[C:9][CH:10]=[C:11]2[CH2:12][CH2:13][N:14]([C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][N:19]=3)[CH2:15][CH2... | 1 |
ClCCC#N.CC1(OB(OC1(C)C)C=1C=NNC1)C>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>CC1(OB(OC1(C)C)C=1C=NN(C1)CCC#N)C | 3 |
CC1(CCCCC1)COC1=CC=C(CP(OCC)(OCC)=O)C=C1>Cl>CC1(CCCCC1)COC1=CC=C(CP(O)(O)=O)C=C1 | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:10]=[C:11]([NH2:22])[S:12][C:13]=2[CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)=[CH:5][CH:4]=1.[CH3:23][O:24][C:25]1[CH:26]=[C:27]([CH:31]=[C:32]([O:36][CH3:37])[C:33]=1[O:34][CH3:35])[C:28](Cl)=[O:29]>>[CH3:37][O:36][C:32]1[CH:31]=[C:27]([CH:26]=[C:25]([O... | 1 |
[CH3:1][C:2]1[CH:6]=[CH:5][S:4][C:3]=1[C:7]1[O:8][C:9]2[C:10](=[C:12]([C:16]([OH:18])=O)[CH:13]=[CH:14][CH:15]=2)[N:11]=1.Cl.Cl.[NH2:21][CH:22]1[CH2:29][CH:28]2[N:30]([CH3:31])[CH:24]([CH2:25][CH2:26][CH2:27]2)[CH2:23]1.Cl.C(N=C=NCCCN(C)C)C.ON1C2C=CC=CC=2N=N1.C(N(CC)CC)C>CN(C=O)C.ClCCl>[CH3:31][N:30]1[CH:24]2[CH2:25][C... | 1 |
BrC1=CC=C(C=C1)S(=O)(=O)N.ClC1=CC=C(C=C1)C=1N=C(SC1)C(=O)C1CCCC1>>ClC1=CC=C(C=C1)C=1N=C(SC1C1=CC=C(C=C1)S(=O)(=O)N)C(=O)C1CCCC1 | 5 |
Br.NC1=NNC2=C(C=C1)C=CC=C2>>NC1=NNC2=C(C=C1)C=CC=C2 | 5 |
[CH2:1]([O:8][C:9](=[O:14])[C@H:10]([CH2:12][OH:13])[NH2:11])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:15]([O:28][C@H:29]([CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][CH2:42][CH2:43][CH3:44])[CH2:30][C:31](O)=[O:32])(=[O:27])[CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][... | 1 |
CS(=O)(=O)OC1=C(C=CC=C1)C1CC(=NO1)C(CCl)=O.FC(C1=NN(C(=C1)C(F)F)C(C(=O)OCC1=CC=CC=C1)C(=O)N1CCC(CC1)C(N)=S)F>>FC(C1=NN(C(=C1)C(F)F)C(C(=O)OCC1=CC=CC=C1)C(=O)N1CCC(CC1)C=1SC=C(N1)C1=NOC(C1)C1=C(C=CC=C1)OS(=O)(=O)C)F | 5 |
COC(CCC=1N=CN(C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O>C1(=CC=CC=C1)C.CC(C)C[AlH]CC(C)C.ClCCl>C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1C=NC(=C1)CCC=O | 3 |
COC=1C=C(C=CC1)CC(=O)O.BrC=1C=CC=C2CCNC12>ClCCl.CCN=C=NCCCN(C)C>BrC=1C=CC=C2CCN(C12)C(CC1=CC(=CC=C1)OC)=O | 3 |
[C:1]1([CH2:7][N:8](CC2C=CC=CC=2)[CH2:9][CH2:10][N:11]([CH2:25][CH2:26][CH3:27])[C:12](=[O:24])[C:13]2[CH:18]=[CH:17][C:16]([NH:19][S:20]([CH3:23])(=[O:22])=[O:21])=[CH:15][CH:14]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[ClH:35]>CO.[Pd]>[ClH:35].[C:1]1([CH2:7][NH:8][CH2:9][CH2:10][N:11]([CH2:25][CH2:26][CH3:27])[C:12](=[O... | 1 |
NC=1C=C(OC\C=C/CO)C=CC1[N+](=O)[O-]>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.BrN1C(CCC1=O)=O>BrC\C=C/COC=1C=CC(=C(N)C1)[N+](=O)[O-] | 3 |
BrC=1C=NC(=NC1)Cl>>BrC=1C=NC(=NC1)N1CCCCC1 | 5 |
C(C#CCC)OC1=NC=NC(=C1)OCC(=C)C>C(Cl)(Cl)(Cl)[H].Cl.CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.[Cl-]>C(C#CCC)OC1=NC=NC(=C1)OCC(C)(C)Cl | 3 |
[N+](=[CH:3][C:4](=[O:23])[CH2:5][CH2:6][C:7]1[NH:8][C:9]2[C:14]([C:15]=1[CH2:16][C:17]([O:19][CH2:20][CH2:21][CH3:22])=[O:18])=[CH:13][CH:12]=[CH:11][CH:10]=2)=[N-]>CCCCCCCC(O)=O.CCCCCCCC(O)=O.CCCCCCCC(O)=O.CCCCCCCC(O)=O.[Rh].[Rh].C(Cl)Cl>[O:23]=[C:4]1[CH2:3][N:8]2[C:9]3[C:14]([C:15]([CH2:16][C:17]([O:19][CH2:20][CH2:... | 1 |
CC=1C=C(C(=O)OC)C=CC1NC(=O)C1=CC=NN1C>O.C1CCCO1>OCC1=CC(=C(C=C1)NC(=O)C1=CC=NN1C)C | 3 |
Cl.N[C@H](C(=O)OC)CNC(=O)OC(C)(C)C.ClCCN(CC1=CC=C(C=C1)C(F)(F)F)CCCl>>C(C)(C)(C)OC(=O)NC[C@@H](C(=O)OC)N1CCN(CC1)CC1=CC=C(C=C1)C(F)(F)F | 5 |
[F:1][C:2]1[CH:22]=[CH:21][CH:20]=[C:19]([F:23])[C:3]=1[CH2:4][O:5][C:6]1[C:7]2[N:8]([C:12]([C:16]([NH2:18])=O)=[C:13]([CH3:15])[N:14]=2)[CH:9]=[CH:10][CH:11]=1.N1C=CC=CC=1.FC(F)(F)C(OC(=O)C(F)(F)F)=O.O>C1COCC1>[F:1][C:2]1[CH:22]=[CH:21][CH:20]=[C:19]([F:23])[C:3]=1[CH2:4][O:5][C:6]1[C:7]2[N:8]([C:12]([C:16]#[N:18])=[C... | 2 |
[I-].C[N+]1C=CN([C:8](=[O:30])/[N:9]=[C:10]2\[S:11][C:12]([CH3:29])=[CH:13][N:14]\2[C:15]2[CH:28]=[CH:27][C:18]3[O:19][C:20]([F:26])([F:25])[C:21]([F:24])([F:23])[O:22][C:17]=3[CH:16]=2)C=1.Cl.[F:32][C@@H:33]1[CH2:37][CH2:36][NH:35][CH2:34]1.CCN(C(C)C)C(C)C>C(#N)C>[F:32][C@@H:33]1[CH2:37][CH2:36][N:35]([C:8](/[N:9]=[C:... | 1 |
FC(C(=O)C1=CNC2=C(C=CC=C12)Cl)(F)F>[OH-].[Na+]>ClC=1C=CC=C2C(=CNC12)C(=O)O | 3 |
C([O:5][C:6](=[O:53])[C:7]([O:10]/[N:11]=[C:12](/[C:40]1[N:41]=[C:42]([NH:45]C(OC(C)(C)C)=O)[S:43][CH:44]=1)\[C:13]([NH:15][C@@H:16]1[C:19](=[O:20])[N:18]([S:21]([OH:24])(=[O:23])=[O:22])[C@@H:17]1[CH2:25][N:26]1[C:30]([CH2:31][NH:32]C(OC(C)(C)C)=O)=[N:29][N:28]=[N:27]1)=[O:14])([CH3:9])[CH3:8])(C)(C)C.C(O)(C(F)(F)F)=O... | 1 |
C[Si](C)(C)C#CC1=CC=C(C=C1)CC(=O)NNC(=O)OC(C)(C)C>>C(#C)C1=CC=C(C=C1)CC(=O)NNC(=O)OC(C)(C)C | 5 |
COC(C1=CC(C(=O)OC)=C(C=C1)CBr)=O.Cl.C(C1=CC=CC=C1)N(C(O)=O)[C@@H]1C(CCC[C@H]1N)(F)F>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>C(C1=CC=CC=C1)OC(=O)N[C@H]1[C@@H](CCCC1(F)F)N1CC2=CC=C(C=C2C1=O)C(=O)OC | 3 |
[CH3:1][C:2]1[C:11]2[C:6](=[N:7][CH:8]=[CH:9][CH:10]=2)[N:5]=[CH:4][CH:3]=1.[Se](=O)=[O:13]>O1CCOCC1.O>[N:5]1[C:6]2[C:11](=[CH:10][CH:9]=[CH:8][N:7]=2)[C:2]([CH:1]=[O:13])=[CH:3][CH:4]=1 | 1 |
F[C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:10])[CH3:9])=[CH:4][CH:3]=1.[CH2:11]([O:13][C:14](=[O:22])[CH2:15][CH:16]1[CH2:21][CH2:20][NH:19][CH2:18][CH2:17]1)[CH3:12].CS(C)=O>CCOCC>[CH2:11]([O:13][C:14](=[O:22])[CH2:15][CH:16]1[CH2:21][CH2:20][N:19]([C:2]2[CH:7]=[CH:6][C:5]([C:8](=[O:10])[CH3:9])=[CH:4][CH:3]=2)[CH2:18][CH2:1... | 1 |
C(C)C=1C[C@H]2C[C@@]([C@H]2C1)(C[N+](=O)[O-])CC(=O)OC(C)(C)C>>NC[C@@]1([C@H]2C=C(C[C@H]2C1)CC)CC(=O)O | 5 |
CN(C)C=O.[OH:6][CH:7]([C:13]1[C:18]([CH3:19])=[CH:17][C:16]([OH:20])=[C:15]([CH3:21])[CH:14]=1)[CH:8]([O:11][CH3:12])[O:9][CH3:10].C(=O)([O-])[O-].[K+].[K+].Cl[CH2:29][C:30]([O:32][CH2:33][CH3:34])=[O:31]>C(OCC)(=O)C>[OH:6][CH:7]([C:13]1[C:18]([CH3:19])=[CH:17][C:16]([O:20][CH2:29][C:30]([O:32][CH2:33][CH3:34])=[O:31])... | 1 |
NCCC(=O)O.COC1=CC=C(C=C1)C1=CC=C(S1)C=O.O=C1CNC(N1C(C(=O)O)CC1=CC=CC=C1)=S>C(C)(=O)O>COC1=CC=C(C=C1)C1=CC=C(S1)C=C1NC(N(C1=O)C(C(=O)O)CC1=CC=CC=C1)=S | 3 |
IC1=C(C(=CC=C1)OC)OC>ClCCl.B(Br)(Br)Br>IC1=C(C(=CC=C1)O)O | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([OH:8])[CH:5]=[CH:6][CH:7]=1.[CH2:9]([C:11]1[CH:16]=[CH:15][C:14](B(O)O)=[CH:13][CH:12]=1)[CH3:10].C(Cl)(Cl)Cl.C(N(CC)CC)C>CC([O-])=O.CC([O-])=O.[Cu+2].N1C=CC=CC=1>[CH2:9]([C:11]1[CH:16]=[CH:15][C:14]([O:8][C:4]2[CH:3]=[C:2]([Br:1])[CH:7]=[CH:6][CH:5]=2)=[CH:13][CH:12]=1)[CH3:10] | 1 |
C(C1=CC=CC=C1)N.CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]1N(C[C@H](C1)OS(=O)(=O)C1=CC=C(C=C1)C)S(=O)(=O)C1=CC=C(C=C1)C>C1(=CC=CC=C1)C>CC1=CC=C(C=C1)S(=O)(=O)N1[C@H]2CN([C@@H](C1)C2)CC2=CC=CC=C2 | 3 |
CS(=O)(=O)Cl.FC=1C=C(C=C(C1)F)CC#N.ClC1=CC=C(C=C1)C(CCCC)N1CC(C1)=C(C(C)(O)C)C1=CC(=CC(=C1)F)F>>ClC1=CC=C(C=C1)C(N1CC(C1)=C(C#N)C1=CC(=CC(=C1)F)F)C1=CC=C(C=C1)Cl | 5 |
C(CCCCCCCCCCCCCCC)(=O)O>N(C)(C)C=O.ClS(Cl)=O>CCCCCCCCCCCCCCCC(=O)Cl | 3 |
C1(CCCC1)CCC(=O)C=1C=CC=2N(C3=CC=C(C=C3C2C1)C(=O)C=1SC=CC1)CC>O.C1CCCO1.Cl.N(=O)OCCC(C)C>S1C(=CC=C1)C(=O)C=1C=C2C=3C=C(C=CC3N(C2=CC1)CC)C(C(CC1CCCC1)=NO)=O | 3 |
CC1(C)C(C)(C)OB([C:9]2[CH2:10][CH2:11][N:12]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:13][CH:14]=2)O1.[CH3:23][O:24][C:25](=[O:35])[CH2:26][C:27]1[CH:32]=[C:31]([Cl:33])[CH:30]=[CH:29][C:28]=1Br.[O-]P([O-])([O-])=O.[K+].[K+].[K+]>CN(C)C=O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P]... | 1 |
N1=CC=C(C=C1)B(O)O.BrC1=NN(C2=CC=C(C=C12)[N+](=O)[O-])C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>>[N+](=O)([O-])C=1C=C2C(=NN(C2=CC1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=NC=C1 | 5 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[C:4]([CH2:14][OH:15])[CH:3]=1>O.C(OCC)C>[Br:1][C:2]1[CH:3]=[C:4]([CH:14]=[O:15])[C:5]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[CH:6][CH:7]=1 | 1 |
OCC1CCNCC1.ClC1=CC=C(C=N1)C(=O)NC1=NN(C(=C1)C1=NC2=C(N1)C(=CC=C2)F)CC2=CC=C(C=C2)OC>O.CS(=O)C.C(C)(C)N(C(C)C)CC>FC1=CC=CC2=C1NC(=N2)C2=CC(=NN2CC2=CC=C(C=C2)OC)NC(=O)C=2C=NC(=CC2)N2CCC(CC2)CO | 3 |
C(O)(=O)C=[CH:3][C:4]([OH:6])=O.[Na].C=CC=C.[CH:14]([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)=[CH2:15].O1C(=O)C=CC1=O.CC(C)=C>>[O:6]1[CH:4]([CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:16][CH:14]=[CH2:15])[CH2:3]1 | 1 |
[CH3:1][Mg]Br.[Br:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[C:11]1[CH:16]=[CH:15][C:14](C(=O)C)=[CH:13][CH:12]=1.CCO[C:23]([CH3:25])=[O:24]>>[Br:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[C:11]1[CH:12]=[CH:13][CH:14]=[CH:15][C:16]=1[C:23]([OH:24])([CH3:25])[CH3:1] | 2 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C)(C)(C)[Si](OC1=C(C=CC=C1)CC(C1=CC=CC=C1)C1CNCCO1)(C)C>>C(C)(C)(C)OC(=O)N1CC(OCC1)C(CC1=C(C=CC=C1)O[Si](C)(C)C(C)(C)C)C1=CC=CC=C1 | 5 |
NC=1OC(=CN1)C(=O)OCC.ClC=1C=C(C=CC1Cl)CN1N=NC(=C1C)C(=O)O>>ClC=1C=C(C=CC1Cl)CN1N=NC(=C1C)C(=O)NC=1OC(=CN1)C(=O)OCC | 5 |
C[C@H]1NC(OC1)=O.ClC=1C=CC(=C(C1)N1C(OCC1)=O)C(=O)N1CCN(CC1)C1=NC=C(C=C1C)C>C1(=CC=CC=C1)C.[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.C(=O)([O-])[O-].[Cs+].[Cs+].C(C)(C)(C)P(C1=C(C(=C(C(=C1C)C)C)C)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)C(C)(C)C>CC=1C(=NC=C(C1)C)N1C... | 3 |
[F:1][C:2]1[CH:3]=[C:4]([C:8]2[N:13]=[CH:12][C:11]([C:14]([OH:16])=O)=[CH:10][N:9]=2)[CH:5]=[CH:6][CH:7]=1.C(Cl)(=O)C(Cl)=O.Cl.[NH2:24][CH2:25][C:26]1[CH:27]=[C:28]([S:32]([NH:35][CH3:36])(=[O:34])=[O:33])[CH:29]=[CH:30][CH:31]=1.C(=O)([O-])[O-].[Na+].[Na+]>O.C1(C)C=CC=CC=1.CN(C=O)C.C(Cl)Cl>[CH3:36][NH:35][S:32]([C:28]... | 1 |
[CH2:1]([N:3]1[C:11]2[C:10](=[O:12])[CH2:9][C:8]([CH3:14])([CH3:13])[CH2:7][C:6]=2[C:5]([CH:15]=O)=[N:4]1)[CH3:2].[Cl:17][C:18]1[N:26]=[C:25]([NH2:27])[N:24]=[C:23]2[C:19]=1[N:20]=[CH:21][NH:22]2.CC([O-])=O.[Na+].CO>O>[NH2:27][C:25]1[N:24]=[C:23]2[C:19]([N:20]=[CH:21][N:22]2[CH2:15][C:5]2[C:6]3[CH2:7][C:8]([CH3:14])([C... | 2 |
C([O:8][C@H:9]1[C@@H:17]([C@@H:18]([OH:20])[CH3:19])[O:16][C@H:15]2[C@H:11]([N:12]=[C:13]([N:21](C)[C:22](=O)OC(C)(C)C)[S:14]2)[C@H:10]1[F:30])C1C=CC=CC=1.B(Cl)(Cl)Cl>C(Cl)Cl>[F:30][C@@H:10]1[C@H:11]2[N:12]=[C:13]([NH:21][CH3:22])[S:14][C@H:15]2[O:16][C@H:17]([C@@H:18]([OH:20])[CH3:19])[C@@H:9]1[OH:8] | 1 |
ClC=1C=C(C=CC1OC(C)C)C1=NOC(=N1)C1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>ClC=1C=C(C=CC1OC(C)C)C1=NOC(=N1)C1=CC=C(C=C1)S(=O)(=O)NCC(=O)O | 3 |
O.[O-]P(=O)([O-])[O-].[K+].[K+].[K+].C1(CC1)B(O)O.BrC1=C(C#N)C=CC(=C1)COC(C(F)(F)F)C1=C(N=C(S1)C1=CC=C(C=C1)C(F)(F)F)C>>C1(CC1)C1=C(C#N)C=CC(=C1)COC(C(F)(F)F)C1=C(N=C(S1)C1=CC=C(C=C1)C(F)(F)F)C | 5 |
C(#N)C1=CC=C(C=O)C=C1.CN(C)C=O.CO.Cl.C(C)(C)(C)[Si](OC1(CNC1)C)(C1=CC=CC=C1)C1=CC=CC=C1>>C(C)(C)(C)[Si](OC1(CN(C1)CC1=CC=C(C#N)C=C1)C)(C1=CC=CC=C1)C1=CC=CC=C1 | 5 |
NC1CCN(CC1)CC1=CC=CC=C1.CSC(SC)=C(C#N)C#N>C1CCCO1>C(C1=CC=CC=C1)N1CCC(CC1)NC(NCCO)=C(C#N)C#N | 3 |
NOCCO.FC=1C(=C(C(=O)O)C=CC1F)NC1=CC=C(C=C1)C(=O)OC>>FC1=C(C(=CC=C1F)C(=O)NOCCO)NC1=CC=C(C(=O)OC)C=C1 | 5 |
NC1=NC=CC(=C1)Cl.C1(CC1)C=1C=NC=C(C#N)C1>>ClC1=CC(=NC=C1)NC(C1=CN=CC(=C1)C1CC1)=N | 5 |
C(#N)C=1C=C(C(=O)Cl)C=CC1.Cl.NCC1=C2CN(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O>C1CCCO1.CCN(CC)CC>C(#N)C=1C=C(C(=O)NCC2=C3CN(C(C3=CC=C2)=O)C2C(NC(CC2)=O)=O)C=CC1 | 3 |
[OH:1][CH2:2][C:3]1[CH:8]=[CH:7][C:6]([C:9](=[O:11])[CH3:10])=[CH:5][CH:4]=1.[Br-:12].[Br-].[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.C([N+](CCCC)(CCCC)CCCC)CCC.C([N+](CCCC)(CCCC)CCCC)CCC>C1COCC1.CO.C1COCC1>[Br:12][CH2:10][C:9]([C:6]1[CH:7]=[CH:8][C:3]([CH2:2][OH:1])=[CH:4][CH:5]=1)=[O:11] | 1 |
FC=1C=C(C=CC1O)NC(=S)NC(CC1=CC=C(C=C1)F)=O.ClC1=C2C(=NC(=N1)Cl)N(N=C2)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC1=NC(=C2C(=N1)N(N=C2)C)OC2=C(C=C(C=C2)NC(=S)NC(CC2=CC=C(C=C2)F)=O)F | 3 |
FC(OC1=CC=C(C(=O)OC)C=C1)(F)F>>FC(C(C1=CC=C(C=C1)OC(F)(F)F)(OC)[Si](C)(C)C)(F)F | 5 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([O:10][C@H:11]3[CH2:15][CH2:14][N:13]([CH:16]4[CH2:21][CH2:20][NH:19][CH2:18][CH2:17]4)[C:12]3=[O:22])=[CH:7][CH:8]=2)[CH:3]=[N:2]1.[Cl:23][C:24]1[CH:29]=[N:28][C:27](Cl)=[CH:26][N:25]=1.CCN(C(C)C)C(C)C>CN(C=O)C>[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([O:10][C@H:11]3[CH2:15][CH2:14][N:13]([CH:16... | 1 |
FC1=CC=C(C=O)C=C1.C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)OC(=O)N[C@H](C(=O)O)CC1=CC=C(C=C1)OC1=CC=C(C=C1)C=O | 3 |
Cl.[NH2:2][C:3]1[NH:7][CH:6]=[N:5][C:4]=1[C:8]([NH2:10])=[O:9].[CH3:11][O:12][C:13]([CH3:17])([CH3:16])[CH:14]=O.C(O)(=O)C.[BH3-]C#N.[Na+]>CO>[CH3:11][O:12][C:13]([CH3:17])([CH3:16])[CH2:14][NH:2][C:3]1[N:7]=[CH:6][NH:5][C:4]=1[C:8]([NH2:10])=[O:9] | 1 |
C(C)(=O)OCC=1C(=NC=CC1B(O)O)N1C(C2=CC=3CC(CC3N2CC1)(C)C)=O.NC=1C=C(C=CC1)NC=1C(N(C=C(N1)Br)C)=O>CC#N.O.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+].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>C(C)(=O)OCC=1C(=NC=CC1C=1N=C(C(N(C1)C)=O)NC1=CC(=CC=C1)N)N1C(C2=CC... | 3 |
[CH3:1][N:2]1[CH:6]=[N:5][CH:4]=[N:3]1.C([Li])CCC.CCCCCC.Br[C:19]1[S:20][C:21]([C:28]2[N:32]3[N:33]=[C:34]([CH3:42])[CH:35]=[C:36]([CH:37]([CH2:40][CH3:41])[CH2:38][CH3:39])[C:31]3=[N:30][C:29]=2[CH3:43])=[C:22]([C:24]([F:27])([F:26])[F:25])[N:23]=1.[NH4+].[Cl-]>C1COCC1.[Cl-].[Cl-].[Zn+2]>[CH2:38]([CH:37]([C:36]1[C:31]... | 1 |
[O-][N+]=1ON=C2C1C=C1CCC(CC1=C2)N2CCN(CC2)C(=O)OC(C)(C)C>>N=1ON=C2C1C=C1CCC(CC1=C2)N2CCN(CC2)C(=O)OC(C)(C)C | 5 |
COC(C(C)(C)C1=CC=C(C=C1)C#CC1=CC=2C(CCC(C2C(=C1)C1CC1)N(C)C1CC1)(C)C)=O>>C1(CC1)C1=CC(=CC=2C(CCC(C12)N(C)C1CC1)(C)C)C#CC1=CC=C(C=C1)C(C(=O)O)(C)C | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[NH:12][C:11]([C:13]3[C:18]([N+:19]([O-])=O)=[CH:17][CH:16]=[CH:15][C:14]=3[Cl:22])=[N:10][C:9]=2[C:23]2[CH:28]=[CH:27][N:26]=[CH:25][CH:24]=2)=[CH:4][CH:3]=1>CO.[Pd]>[Cl:22][C:14]1[C:13]([C:11]2[NH:12][C:8]([C:5]3[CH:6]=[CH:7][C:2]([Cl:1])=[CH:3][CH:4]=3)=[C:9]([C:23]3[CH:28]=[CH:2... | 1 |
[S:1]1[CH:5]=[CH:4][C:3]([CH2:6][O:7][CH2:8][C:9]2[O:13][N:12]=[C:11]([C:14]([OH:16])=O)[CH:10]=2)=[CH:2]1.C(N(CC)CC)C.Cl.C(N=C=NCCCN(C)C)C.ON1C2C=CC=CC=2N=N1.[O:46]1[CH2:50][CH2:49][CH:48]([CH2:51][NH2:52])[CH2:47]1>O.C(Cl)(Cl)Cl>[O:46]1[CH2:50][CH2:49][CH:48]([CH2:51][NH:52][C:14]([C:11]2[CH:10]=[C:9]([CH2:8][O:7][CH... | 2 |
N[C@H]1[C@H](COCC1)NC(OC(C)(C)C)=O.ClC1=CC(=C(N=N1)C(=O)N)NC1=NC(=C(C=C1)OC)CCC>>C(N)(=O)C1=C(C=C(N=N1)N[C@H]1[C@H](COCC1)NC(OC(C)(C)C)=O)NC1=NC(=C(C=C1)OC)CCC | 5 |
[C:1]([C:5]1[CH:13]=[CH:12][C:8]([C:9]([OH:11])=O)=[C:7]([CH2:14][NH:15][C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([C:22]3[N:23]=[C:24]([NH:30][C:31]4[CH:36]=[CH:35][C:34]([C:37]([N:39]5[CH2:44][CH2:43][O:42][CH2:41][CH2:40]5)=[O:38])=[CH:33][CH:32]=4)[C:25](=[O:29])[N:26]([CH3:28])[CH:27]=3)[C:17]=2[CH3:45])[CH:6]=1)([CH3:4... | 1 |
C(#N)C1=NN(C=C1C=1C=C2CCN(C2=CC1)C(=O)OC(C)(C)C)C>Cl.C(C)(=O)OCC>N1CCC2=CC(=CC=C12)C=1C(=NN(C1)C)C#N | 3 |
[S:1](Cl)(=[O:4])(=[O:3])[NH2:2].[CH3:6][O:7][C:8]1[CH:17]=[CH:16][C:11]([O:12][CH2:13][CH2:14][OH:15])=[CH:10][CH:9]=1>>[CH3:6][O:7][C:8]1[CH:17]=[CH:16][C:11]([O:12][CH2:13][CH2:14][O:15][S:1](=[O:4])(=[O:3])[NH2:2])=[CH:10][CH:9]=1 | 1 |
[CH3:1][P:2](=[O:13])([CH3:12])[C:3]1[CH:8]=[CH:7][C:6]([N+:9]([O-])=O)=[CH:5][CH:4]=1>C(O)C.[Pd]>[CH3:12][P:2](=[O:13])([CH3:1])[C:3]1[CH:4]=[CH:5][C:6]([NH2:9])=[CH:7][CH:8]=1 | 2 |
Cl.N1N=NN=C1C=1C=C2C(CC3(CCNCC3)OC2=CC1)=O.S1C2=C(C=C1C1=CC=C(C(=O)O)C=C1)C=CC=C2>>S1C2=C(C=C1C1=CC=C(C=C1)C(=O)N1CCC3(CC1)OC1=CC=C(C=C1C(C3)=O)C3=NN=NN3)C=CC=C2 | 5 |
ClC1=C(C=C(C(=O)N)C=C1)[N+](=O)[O-]>>ClC1=C(C=C(C#N)C=C1)[N+](=O)[O-] | 5 |
O1CCC(CC1)N1[C@@H](CCC1)C(=O)O>CO[H].c1ccncc1.Cl.NO>ON=CC(C)(C)C1=NOC(=C1)NC(=O)[C@H]1N(CCC1)C1CCOCC1 | 3 |
ClC1=NC=C(C=C1)CCl.FC(C(=O)N=C1NC=CC=C1)F>CC#N.C([O-])([O-])=O.[K+].[K+]>ClC1=CC=C(C=N1)CN1C(C=CC=C1)=NC(C(F)F)=O | 3 |
[CH3:1][N:2]([CH3:39])[C:3]1[N:12]=[C:11]([NH:13][C@H:14]([C:16]2[CH:21]=[CH:20][C:19]([NH:22][C:23]([CH:25]3[CH2:30][CH2:29][N:28](C(OC(C)(C)C)=O)[CH2:27][CH2:26]3)=[O:24])=[CH:18][CH:17]=2)[CH3:15])[C:10]2[C:5](=[CH:6][C:7]([CH3:38])=[CH:8][CH:9]=2)[N:4]=1.FC(F)(F)C(O)=O>C(Cl)(Cl)Cl>[CH3:39][N:2]([CH3:1])[C:3]1[N:12]... | 2 |
O\N=C(/CCC(=O)OC)\C1=CC=CC=C1.ClC1=CC=CC=2N1C=C(N2)COC2=CC=C(C=C2)CCl>>ClC1=CC=CC=2N1C=C(N2)COC2=CC=C(CO\N=C(/CCC(=O)OC)\C1=CC=CC=C1)C=C2 | 5 |
[C-:1]#[N:2].[Na+].[C:4]([C:8]1[CH:9]=[C:10]([C:19]2[O:20][CH:21]=[C:22]([CH2:24][CH2:25]I)[N:23]=2)[CH:11]=[C:12]([C:15]([CH3:18])([CH3:17])[CH3:16])[C:13]=1[OH:14])([CH3:7])([CH3:6])[CH3:5].C(OCC)(=O)C.C(=O)([O-])[O-].[K+].[K+]>CS(C)=O.CCCCCC>[C:4]([C:8]1[CH:9]=[C:10]([C:19]2[O:20][CH:21]=[C:22]([CH2:24][CH2:25][C:1]... | 1 |
SCCC(=O)OC.ClC1=C(C=NC(=C1C)Cl)C(=O)N1CCC(CC1)C1=CC=C(C=C1)F>O1CCOCC1.[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.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC1=C(C(=NC=C1C(=O)N1CCC(CC1... | 3 |
BrCC(=O)OCC.ClC=1C(=CC(=C(C1)O)OCC1=C(C=CC=C1OC)F)[N+](=O)[O-]>>NC1=CC(=C(OCC(=O)OCC)C=C1Cl)OCC1=C(C=CC=C1OC)F | 5 |
[CH3:1][S:2]([C:5]1[CH:10]=[CH:9][C:8]([C:11]2[S:15][C:14]([N+:16]([O-])=O)=[C:13]([C:19]([NH2:21])=[O:20])[CH:12]=2)=[CH:7][CH:6]=1)(=[O:4])=[O:3]>CO.[Pt]>[NH2:16][C:14]1[S:15][C:11]([C:8]2[CH:7]=[CH:6][C:5]([S:2]([CH3:1])(=[O:4])=[O:3])=[CH:10][CH:9]=2)=[CH:12][C:13]=1[C:19]([NH2:21])=[O:20] | 1 |
CC(=O)C1=C(C=C(C=C1)OC)F>NN>COC1=CC=C2C(=NNC2=C1)C | 3 |
[Cl:1][C:2]1[N:3]=[C:4](Cl)[C:5]2[C:10]([C:11]3[CH:20]=[CH:19][C:14]4[N:15]=[C:16]([CH3:18])[O:17][C:13]=4[CH:12]=3)=[CH:9][N:8]([CH2:21][O:22][CH2:23][CH2:24][Si:25]([CH3:28])([CH3:27])[CH3:26])[C:6]=2[N:7]=1.[CH3:30][CH:31]([OH:33])[CH3:32].CC(C)([O-])C.[Na+]>O1CCOCC1>[Cl:1][C:2]1[N:3]=[C:4]([O:33][CH:31]([CH3:32])[C... | 1 |
C(#N)CC(=O)O.C(C)(C)(C)O>C1(CCCCC1)N=C=NC1CCCCC1.C(C)#N.CO>C(#N)CC(=O)OC(C)(C)C | 3 |
[C:1]([O-:13])(=[O:12])[CH2:2][C:3]([CH2:8][C:9]([O-:11])=[O:10])([C:5]([O-:7])=[O:6])[OH:4].[Li+:14].[Li+].[Li+].[OH-].[Li+].[Cu:19].C([O-])(=O)CC(CC([O-])=O)(C([O-])=O)O>O>[C:1]([O-:13])(=[O:12])[CH2:2][C:3]([CH2:8][C:9]([O-:11])=[O:10])([C:5]([O-:7])=[O:6])[OH:4].[Cu+2:19].[Li+:14].[Li+:14] | 1 |
N1N=CN=C1.BrC1=CC(=C(C=C1)C1(OC1)C1CC1)Cl>[OH-].[Na+].CN1C(CCC1)=O.[Cl-].[NH4+]>BrC1=CC(=C(C=C1)C(CN1N=CN=C1)(O)C1CC1)Cl | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)O.FC1=C(C=CC=C1)SC>>CSC1=C(C=CC=C1)OC1CCN(CC1)C(=O)OC(C)(C)C | 5 |
C(C)(C)(C)OC(N[C@@H]1CN(CC1)S(=O)(=O)C1=CC2=C(N(C(=N2)C(C)(C)C)CC2CCC(CC2)(F)F)C=C1)=O>>C(C)(C)(C)C1=NC2=C(N1CC1CCC(CC1)(F)F)C=CC(=C2)S(=O)(=O)N2C[C@H](CC2)N | 5 |
[CH3:1][C:2]([NH:5][CH2:6][C:7]([NH:9][C:10]1[CH:11]=[C:12]([N:40]([CH3:42])[CH3:41])[C:13]2[CH2:25][C@@H:24]3[C:19](=[C:20]([OH:39])[C@:21]4([OH:38])[C:29](=[O:30])[C:28]([C:31]([NH2:33])=[O:32])=[C:27]([OH:34])[C@@H:26]([N:35]([CH3:37])[CH3:36])[C@@H:22]4[CH2:23]3)[C:17](=[O:18])[C:14]=2[C:15]=1[OH:16])=[O:8])([CH3:4... | 1 |
C(OC([NH:8][C:9]1[C:10](=[O:29])[O:11][C:12]2[CH:25]=[C:24]3[CH2:26][CH2:27][CH2:28][C:23]3=[CH:22][C:13]=2[C:14]=1[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=1[CH3:21])=O)(C)(C)C.FC(F)(F)C(O)=O>ClCCl>[NH2:8][C:9]1[C:10](=[O:29])[O:11][C:12]2[CH:25]=[C:24]3[CH2:26][CH2:27][CH2:28][C:23]3=[CH:22][C:13]=2[C:14]=1[C:15]1[... | 1 |
CN(C1=CC=CC=C1)C1=NC=NC=2N1N=CC2>C(Cl)(Cl)(Cl)[H].IN1C(CCC1=O)=O>IC=1C=NN2C1N=CN=C2N(C2=CC=CC=C2)C | 3 |
S1C(NC(C1)=O)=O.C(C1=CC=CC=C1)OC=1C=C(C=CC1O)C1=CC=C(C=N1)C=O>C1(=CC=CC=C1)C.C(C)(=O)O.N1CCCCC1>C(C1=CC=CC=C1)OC=1C=C(C=CC1O)C1=CC=C(C=N1)C=C1C(NC(S1)=O)=O | 3 |
Cl.C(C1=CC=CC=C1)(C1=CC=CC=C1)C1CNCCC1=O.COC1=C(CO)C=C(C=C1)OC(F)(F)F>ClCCl.C(C)(C)N(C(C)C)CC>C(C1=CC=CC=C1)(C1=CC=CC=C1)C1CN(CCC1=O)CC1=C(C=CC(=C1)OC(F)(F)F)OC | 3 |
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