smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH2:1]([Li])[CH2:2]CC.[CH2:6]([N:13]1[CH2:18][CH2:17][CH:16]([N:19]([CH3:28])[C:20]2[C:25]([CH:26]=O)=[CH:24][CH:23]=[CH:22][N:21]=2)[CH2:15][CH2:14]1)[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1>[Br-].C([P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)C.C1COCC1>[CH2:6]([N:13]1[CH2:18][CH2:17][CH:16]([N:19]([CH3:28])[C:20]2[C... | 1 |
[Cl:1][C:2]1[CH:18]=[CH:17][C:5]([C:6]2[CH:11]=[C:10]([CH2:12][CH3:13])[C:9](N)=[C:8]([CH2:15][CH3:16])[CH:7]=2)=[CH:4][CH:3]=1.C(#N)C.N(OC(C)(C)C)=O.[BrH:29]>[Cu]Br>[Br:29][C:9]1[C:10]([CH2:12][CH3:13])=[CH:11][C:6]([C:5]2[CH:17]=[CH:18][C:2]([Cl:1])=[CH:3][CH:4]=2)=[CH:7][C:8]=1[CH2:15][CH3:16] | 1 |
[CH3:1][N:2]([CH3:15])[CH2:3][CH2:4][O:5][C:6]1[CH:7]=[C:8]([CH:10]=[CH:11][C:12]=1[O:13][CH3:14])[NH2:9].II.S(=O)(=O)(O)O.O[CH2:24][CH:25]([CH2:27]O)O>>[CH3:1][N:2]([CH3:15])[CH2:3][CH2:4][O:5][C:6]1[CH:7]=[C:8]2[C:10]([CH:24]=[CH:25][CH:27]=[N:9]2)=[CH:11][C:12]=1[O:13][CH3:14] | 1 |
N(C1=CC=CC=C1)C1=C(C=NC2=CC=C(C=C12)C1=CC=C(C(=O)OC)C=C1)C(NC)=O>O.C1CCCO1.CO[H].[OH-].[Li+]>N(C1=CC=CC=C1)C1=C(C=NC2=CC=C(C=C12)C1=CC=C(C(=O)O)C=C1)C(NC)=O | 3 |
C1(CCCC1)=CC#N.C(C1=CC=CC=C1)OC1=NC=CC2=C1C(=NN2)N>CCO[H].C1CCC2=NCCCN2CC1>NC1=NN(C2=C1C(=NC=C2)OCC2=CC=CC=C2)C2(CCCC2)CC#N | 3 |
[CH:1]([C:3]1[CH:4]=[C:5]([C:9]2[CH:18]=[CH:17][C:16]3[C:11](=[C:12]([NH:19][C:20]([C:22]4[N:23]=[CH:24][S:25][CH:26]=4)=[O:21])[CH:13]=[CH:14][CH:15]=3)[N:10]=2)[CH:6]=[CH:7][CH:8]=1)=O.[NH:27]1[CH2:32][CH2:31][O:30][CH2:29][CH2:28]1.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].[BH4-].[Na+]>C1COCC1.C(O)C.C(O)(=O)C>[O:30]1[CH2... | 1 |
BrC=1C=C(C=CC1)C.C(C)S(=O)(=O)N1CCC(CC1)C1=CNC2=C(C=C(C=C12)B1OC(C(O1)(C)C)(C)C)C(=O)N>>C(C)S(=O)(=O)N1CCC(CC1)C1=CNC2=C(C=C(C=C12)C1=CC(=CC=C1)C)C(=O)N | 5 |
C(=C)OCCCC.C(C1=CC=CC=C1)N1C(C=CC(=C1)I)=O>>C(C)(=O)C=1C=CC(N(C1)CC1=CC=CC=C1)=O | 5 |
F[P-](F)(F)(F)(F)F.[N:8]1(O[P+](N(C)C)(N(C)C)N(C)C)[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=2N=N1.C1(C[C@H](N2CC3C(=CC=CC=3)C2=O)C(O)=O)CCCCC1.NC1SC2C=CC=CC=2N=1.[CH:59]1([CH2:65][C@H:66]([N:75]2[CH2:83][C:82]3[C:77](=[CH:78][CH:79]=[CH:80][CH:81]=3)[C:76]2=[O:84])[C:67]([NH:69][C:70]2[S:71]C=CN=2)=[O:68])[CH2:64][C... | 1 |
C(C=C)(=O)Cl.FC1=C(C=CC=C1)N1C(=NC2=C(C1=O)N=C(N=C2N2[C@H](CNCC2)C)OC[C@H]2N(CCC2)C)C(F)(F)F>O.ClCCl.CCN(CC)CC>C(C=C)(=O)N1C[C@@H](N(CC1)C1=NC(=NC2=C1N=C(N(C2=O)C2=C(C=CC=C2)F)C(F)(F)F)OC[C@H]2N(CCC2)C)C | 3 |
ClC=1C=CC(=NC1)COC1=CC=CC(=N1)C=1CCN(CC1)C(=O)OC(C)(C)C>[HH].C(C)(=O)OCC.[Pt](=O)=O>ClC=1C=CC(=NC1)COC1=CC=CC(=N1)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
[Cl:1][C:2]1C=CC=CC=1C(=O)C.C1N=C(N)C2N=CN([C@@H]3O[C@H](COP(OP(OC[C@H]4O[C@@H](N5[CH:46]=[C:45]([C:47](N)=[O:48])[CH2:44][CH:43]=[CH:42]5)[C@H](O)[C@@H]4O)(O)=O)(O)=O)[C@@H](O)[C@H]3O)C=2N=1.[CH:55]([O-])=O.[Na+].C([O-])=O>P([O-])([O-])([O-])=O>[Cl:1][CH2:2][C:47]([C:45]1[CH:44]=[CH:43][CH:42]=[CH:55][CH:46]=1)=[O:48] | 1 |
[C:1]1([NH2:8])[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[NH2:7].[CH2:9]([O:11][C:12](=O)[CH:13]=[C:14](OCC)[O:15]CC)[CH3:10]>C(O)(=O)C>[CH2:9]([O:11][C:12]1[CH2:13][C:14](=[O:15])[NH:8][C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=2[N:7]=1)[CH3:10] | 1 |
CC1=CNC2=CC=CC=C12.CN(C1(CCC(CC1)(O)C1=CC=C(C=C1)OC)C1=CC=CC=C1)C>ClCCl.[O].O(S(=O)(=O)C(F)(F)F)[Si](C)(C)C>COC1=CC=C(C=C1)C1(CCC(CC1)(C1=CC=CC=C1)N(C)C)C=1NC2=CC=CC=C2C1C | 3 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:9]=[CH:10][C:11]3[O:17][CH2:16][CH2:15][C:14]([C:18](O)=[O:19])=[CH:13][C:12]=3[CH:21]=2)=[CH:4][CH:3]=1.ON1C2C=CC=CC=2N=N1.Cl.C(N=C=NCCCN(C)C)C.Cl.Cl.[NH2:46][CH:47]1[CH2:52][CH2:51][N:50]([CH2:53][CH2:54][N:55]([CH3:62])[CH:56]2[CH2:61][CH2:60][O:59][CH2:58][CH2:57]2)[CH2:49]... | 1 |
FC1=CC=C(C=C1)C1=NC2=CC=C(C=C2N=C1N1CCCC2=CC(=CC=C12)OC)C(=O)OC>O.CO[H].[OH-].[Na+]>FC1=CC=C(C=C1)C1=NC2=CC=C(C=C2N=C1N1CCCC2=CC(=CC=C12)OC)C(=O)O | 3 |
C(C=C)(=O)OC(C=C)=O.FC=1C(=C(C=CC1)N1CC=2N=C(N=C(C2CC1)N1C[C@@H](NCC1)CC#N)OC[C@H]1N(CCC1)C)C(F)(F)F>CO[H].ClCCl.C(C)(C)N(C(C)C)CC>FC=1C(=C(C=CC1)N1CC=2N=C(N=C(C2CC1)N1C[C@@H](N(CC1)C(C=C)=O)CC#N)OC[C@H]1N(CCC1)C)C(F)(F)F | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([NH:13][C:14]2[CH:19]=[N:18][CH:17]=[C:16](Cl)[N:15]=2)[CH:6]=[C:7]([O:11][CH3:12])[C:8]=1[O:9][CH3:10].[Cl:21][C:22]1[CH:27]=[CH:26][C:25](B(O)O)=[CH:24][CH:23]=1>>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([NH:13][C:14]2[CH:19]=[N:18][CH:17]=[C:16]([C:25]3[CH:26]=[CH:27][C:22]([Cl:21])=[CH:23][CH:2... | 1 |
BrC=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=CC=CC=C2.CON(C(=O)C1C2COCC12)C>C1CCCO1.C(CCC)[Li].[Cl-].[NH4+]>C12COCC2C1C(=O)C=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=CC=CC=C2 | 3 |
C(C)I.BrC=1C(=CC=2C(CC=C(C2C1)C(C)C)(C)C)O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>BrC=1C=C2C(=CCC(C2=CC1OCC)(C)C)C(C)C | 3 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([NH:10][C:11]3[CH:16]=[CH:15][N:14]=[C:13]([C:17]4[CH:18]=[C:19]([CH:25]=[CH:26][CH:27]=4)[O:20][CH2:21][C:22](O)=[O:23])[N:12]=3)=[CH:7][CH:8]=2)[CH:3]=[N:2]1.[C:28]([O:32][C:33]([N:35]1[CH2:39][CH2:38][CH:37]([NH2:40])[CH2:36]1)=[O:34])([CH3:31])([CH3:30])[CH3:29].CN(C(ON1N=NC2C=CC=NC1... | 2 |
C=C1CCN(CC1)C(=O)OC(C)(C)C.[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)O[C@@H](CCCCO)C>>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)O[C@@H](CCCCOC1(CCN(CC1)C(=O)OC(C)(C)C)CI)C | 5 |
[F:1][C:2]1[N:7]=[CH:6][C:5]([OH:8])=[CH:4][CH:3]=1.[OH:9][C:10]([CH3:25])([CH3:24])[CH2:11][CH2:12]OS(C1C=CC(C)=CC=1)(=O)=O.C(=O)([O-])[O-].[Cs+].[Cs+]>CN(C)C=O.O>[F:1][C:2]1[N:7]=[CH:6][C:5]([O:8][CH2:12][CH2:11][C:10]([CH3:25])([OH:9])[CH3:24])=[CH:4][CH:3]=1 | 2 |
N(C)OC.ClC1=NC(=NC(=N1)OC)OC.BrC1=CC=C(OCC(=O)O)C=C1>>BrC1=CC=C(OCC(=O)N(C)OC)C=C1 | 5 |
[NH2:1][C:2]1[N:7]=[CH:6][C:5]([C:8]([N:10]2[CH2:15][CH2:14][O:13][CH2:12][CH2:11]2)=[O:9])=[CH:4][CH:3]=1.[H-].[Na+].Cl[C:19]1[C:20](=[O:27])[N:21]([CH3:26])[N:22]=[C:23]([Cl:25])[CH:24]=1>CN(C)C=O>[Cl:25][C:23]1[CH:24]=[C:19]([NH:1][C:2]2[CH:3]=[CH:4][C:5]([C:8]([N:10]3[CH2:15][CH2:14][O:13][CH2:12][CH2:11]3)=[O:9])=... | 1 |
[CH3:1][O:2][C:3]1[C:37]([O:38][CH3:39])=[CH:36][C:6]2[N:7]([C:10]3[S:14][C:13]([C:15]([NH2:17])=[O:16])=[C:12]([O:18][C@@H:19]([C:21]4[CH:26]=[CH:25][CH:24]=[C:23](NCC5CCNCC5)[C:22]=4[Cl:35])[CH3:20])[CH:11]=3)[CH:8]=[N:9][C:5]=2[CH:4]=1.C=O.[C:42]([OH:45])(=O)[CH3:43].C(O[BH-](O[C:56](=O)[CH3:57])OC(=O)C)(=O)C.[Na+]>... | 1 |
Br[C:2]1[CH:3]=[C:4]([CH3:9])[CH:5]=[C:6]([Br:8])[CH:7]=1.[S:10]1[C:14]([CH:15]=O)=[CH:13][C:12]2[CH:17]=[CH:18][CH:19]=[CH:20][C:11]1=2>>[S:10]1[C:14]([CH2:15][C:2]2[CH:3]=[C:4]([CH3:9])[CH:5]=[C:6]([Br:8])[CH:7]=2)=[CH:13][C:12]2[CH:17]=[CH:18][CH:19]=[CH:20][C:11]1=2 | 1 |
C(=O)C1=CC=C(C=C1)B(O)O.COC(C1=C(C(=C(C(=C1F)F)Br)F)F)=O>C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].C(=O)([O-])[O-].[Cs+].[Cs+]>COC(=O)C1=C(C(=C(C(=C1F)F)C1=CC=C(C=C1)C=O)F)F | 3 |
CC(OC(/N=N/C(OC(C)C)=O)=O)C.[Cl:15][C:16]1[CH:17]=[CH:18][C:19](=[O:22])[NH:20][N:21]=1.O[CH2:24][C:25]1[CH:26]=[C:27]2[C:31](=[CH:32][CH:33]=1)[N:30]([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[N:29]=[C:28]2[C:41]1[N:42]=[N:43][N:44]([C:46]2[CH:51]=[CH:50][C:49]([C:52]([N:54]3[CH2:59][CH2:58][O:57][CH2:56... | 1 |
C(C)(=O)OC(C)=O.ClC=1C=C2CCC(C2=CC1)OC1=CC=C(C=C1)CCC#N>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>ClC=1C=C2CCC(C2=CC1)OC1=CC=C(C=C1)CCCNC(C)=O | 3 |
[Br:1][C:2]1[C:3]([N:21]2[CH2:26][CH2:25][CH2:24][C@@H:23]([NH:27]C(=O)OC(C)(C)C)[CH2:22]2)=[C:4]2[C:10]([NH:11][C:12]([C:14]3[CH:19]=[N:18][C:17]([CH3:20])=[CH:16][N:15]=3)=[O:13])=[CH:9][NH:8][C:5]2=[N:6][CH:7]=1.C(O)(C(F)(F)F)=O.C(Cl)[Cl:43]>>[ClH:43].[NH2:27][C@@H:23]1[CH2:24][CH2:25][CH2:26][N:21]([C:3]2[C:2]([Br:... | 1 |
[NH2:1][NH:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([C:11]([F:14])([F:13])[F:12])=[CH:7][N:6]=1)=[NH:4].[F:15][C:16]1[CH:23]=[CH:22][C:21]([O:24][CH3:25])=[CH:20][C:17]=1[CH:18]=O>>[F:15][C:16]1[CH:23]=[CH:22][C:21]([O:24][CH3:25])=[CH:20][C:17]=1[C:18]1[NH:1][N:2]=[C:3]([C:5]2[CH:10]=[CH:9][C:8]([C:11]([F:12])([F:13])[F:14])... | 2 |
BrC=1C=CC=C2C(COCC12)=C>O.C1CCCO1.I(=O)(=O)(=O)[O-].[Na+].[Os](=O)(=O)(=O)=O>BrC=1C=CC=C2C(COCC12)=O | 3 |
C(C1=CC=CC=C1)O.ClC1=CC=C(C=C1)C1=CN2CCCC2=C1C1=CC=CC=C1>C1CCCO1.CCN(CC)CC.ClC(=O)OC(Cl)(Cl)Cl>ClC1=CC=C(C=C1)C=1C(=C2CCCN2C1C(=O)OCC1=CC=CC=C1)C1=CC=CC=C1 | 3 |
C(CCC)C=1N=C(N(C(C1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)C1=CC=C(C=C1)Cl)C>>C(CCC)C1=C(C(N(C(=N1)C)C1=CC=C(C=C1)Cl)=O)CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NOC(N1)=O | 5 |
C(C1=CC=CC=C1)N1CCC(CC1)(C(=O)N)NC(C1=CC=C(C=C1)Br)=O>>C(C1=CC=CC=C1)N1CCC2(C(NC(=N2)C2=CC=C(C=C2)Br)=O)CC1 | 5 |
C(CCC)[Sn](C1=NC=CC=C1)(CCCC)CCCC.NC1=NC(=CN=C1)Cl>>N1=C(C=CC=C1)C1=CN=CC(=N1)N | 5 |
ClC(C(=O)OCC)(F)F.ClC1=CC(=C(C=N1)N(C(C(C)(C)C1=CC(=CC(=C1)O)Cl)=O)C)C1=C(C=CC=C1)Cl>>ClC1=CC(=C(C=N1)N(C(C(C)(C)C1=CC(=CC(=C1)OC(F)F)Cl)=O)C)C1=C(C=CC=C1)Cl | 5 |
Cl.C12CCC(CC1)N2.ClC=1C=NN2C1C(=CC(=C2)C=2C=NN(C2)C)C=2C=NC(=CC2)F>C(C)(C)N(C(C)C)CC.CN(C(C)=O)C>C12CCC(CC1)N2C2=CC=C(C=N2)C=2C=1N(C=C(C2)C=2C=NN(C2)C)N=CC1Cl | 3 |
[Cl:1][C:2]1[N:7]=[CH:6][C:5]([OH:8])=[CH:4][CH:3]=1.[C:9]([O:12][CH2:13][CH2:14]Br)(=[O:11])[CH3:10].C([O-])([O-])=O.[Cs+].[Cs+]>CC#N.CCOC(C)=O>[CH2:13]([O:12][C:9](=[O:11])[CH2:10][O:8][C:5]1[CH:6]=[N:7][C:2]([Cl:1])=[CH:3][CH:4]=1)[CH3:14] | 1 |
C(C)(C)(C)OC(=O)NCCCCCCBr.BrC1=CC=C2C(=N1)NC(=C2)C2=NC1=C(N2C)C(=CC(=C1)C(=O)OC)OC>N(C)(C)C=O.C(C)(=O)OCC.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC1=CC=C2C(=N1)N(C(=C2)C2=NC1=C(N2C)C(=CC(=C1)C(=O)OC)OC)CCCCCCNC(=O)OC(C)(C)C | 3 |
Br[C:2]1[CH:10]=[C:9]2[C:5]([CH:6]=[N:7][N:8]2[C:11]2[CH:16]=[CH:15][N:14]=[C:13]([NH2:17])[N:12]=2)=[CH:4][CH:3]=1.[NH:18]1[CH:22]=[C:21]([C:23]([OH:27])([C:25]#[CH:26])[CH3:24])[CH:20]=[N:19]1>>[NH2:17][C:13]1[N:12]=[C:11]([N:8]2[C:9]3[C:5](=[CH:4][CH:3]=[C:2]([C:26]#[C:25][C:23]([C:21]4[CH:22]=[N:18][NH:19][CH:20]=4... | 1 |
[C:1]([C:4]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([CH3:13])[CH:11]=2)[N:6]([C:14]2[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[N:17]=[CH:16][CH:15]=2)[CH:5]=1)(O)=[O:2].S(Cl)([Cl:26])=O>>[ClH:26].[Cl:26][C:1]([C:4]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([CH3:13])[CH:11]=2)[N:6]([C:14]2[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH... | 1 |
FC(C1=C(C=O)C=CC(=C1)C(F)(F)F)(F)F>[Na+].[BH4-].CCO[H]>FC(C1=C(C=CC(=C1)C(F)(F)F)CO)(F)F | 3 |
BrC1=CC=C2C=NNC2=C1F.BrC(C(=O)OC)C1=C(C=CC(=C1)F)OC>CC#N.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=CC2=CN(N=C2C1F)C(C(=O)OC)C1=C(C=CC(=C1)F)OC | 3 |
S1CC(C1)C#N>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>O=S1(CC(C1)C#N)=O | 3 |
[C-]#N.[Zn+2].[C-]#N.BrC=1C=CC(=C(C(=O)OC)C1)Cl>>ClC1=C(C(=O)OC)C=C(C=C1)C#N | 5 |
O[C:2]1[C:11]2[C:6](=[N:7][CH:8]=[CH:9][CH:10]=2)[N:5]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[C:4](=[O:18])[C:3]=1[CH2:19][CH:20]([OH:22])[CH3:21].O.C([O-])(=O)C.[Na+]>Br>[CH3:21][CH:20]1[O:22][C:2]2[C:11]3[CH:10]=[CH:9][CH:8]=[N:7][C:6]=3[N:5]([C:12]3[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=3)[C:4](=[O:18])[C:3]... | 1 |
C[Si](C)(C)C=[N+]=[N-].C(C1=CC=CC=C1)OC1=C(C(=C(C(=O)Cl)C=C1F)I)F>CC#N.C1CCCO1>C(C1=CC=CC=C1)OC1=C(C(=C(C=C1F)C(C=[N+]=[N-])=O)I)F | 3 |
C(C)OP(OCC)(=O)CC(=O)OC.CC(=CCCCC(C)=O)CC>N(C)(C)C=O.O.[H-].[Na+]>CC(=CC(=O)OC)CCCC=C(CC)C | 3 |
[CH:1]1([CH2:9][OH:10])[CH2:6][CH2:5][CH:4]([CH2:7][OH:8])[CH2:3][CH2:2]1.[CH2:11]1[O:18][C:16](=[O:17])[CH2:15][O:14][C:12]1=[O:13]>>[OH:18][CH2:11][C:12]([O:14][CH2:15][C:16]([O:8][CH2:7][CH:4]1[CH2:5][CH2:6][CH:1]([CH2:9][OH:10])[CH2:2][CH2:3]1)=[O:17])=[O:13] | 2 |
[S:1]1[C:5]([CH:6]([O:11][CH3:12])[C:7](OC)=[O:8])=[CH:4][C:3]2[CH:13]=[CH:14][CH:15]=[CH:16][C:2]1=2.O.[NH2:18][NH2:19]>C(O)C>[S:1]1[C:5]([CH:6]([O:11][CH3:12])[C:7]([NH:18][NH2:19])=[O:8])=[CH:4][C:3]2[CH:13]=[CH:14][CH:15]=[CH:16][C:2]1=2 | 1 |
C(ON[C:10]([C@H:12]1[C@H:17]2[O:18]C(C)(C)[O:20][C@@H:16]2[C@H:15]([OH:23])[CH2:14][N:13]1[S:24]([C:27]1[CH:32]=[CH:31][C:30]([O:33][C:34]2[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=2)=[CH:29][CH:28]=1)(=[O:26])=[O:25])=[O:11])C1C=CC=CC=1.C[OH:41]>>[OH:18][C@H:17]1[C@H:16]([OH:20])[C@H:15]([OH:23])[CH2:14][N:13]([S:24]([C:2... | 1 |
[Cl:1][C:2]1[N:3]=[CH:4][C:5]2[CH:10]=[C:9]([CH:11]=[O:12])[N:8]([CH2:13][CH2:14][NH:15][C:16](=[O:22])[O:17][C:18]([CH3:21])([CH3:20])[CH3:19])[C:6]=2[N:7]=1.[OH:23]OS([O-])=O.[K+].CCCCCC.C(OCC)(=O)C>CN(C=O)C>[C:18]([O:17][C:16]([NH:15][CH2:14][CH2:13][N:8]1[C:6]2[N:7]=[C:2]([Cl:1])[N:3]=[CH:4][C:5]=2[CH:10]=[C:9]1[C:... | 2 |
BrC=1N(C2=NC(=NC(=C2N1)N)OCC1OCCC1)C1OCCCC1>>COC=1N(C2=NC(=NC(=C2N1)N)OCC1OCCC1)C1OCCCC1 | 5 |
COC(C1=CC=C(C=C1)COC1=CC2=C(CCN(CC2)C2CCCC2)C=C1)=O>O.CO[H].[OH-].[Na+]>C1(CCCC1)N1CCC2=C(CC1)C=C(C=C2)OCC2=CC=C(C(=O)O)C=C2 | 3 |
C(OC(=O)[NH:7][C:8]1[S:9][C:10]([CH2:13][CH2:14][NH:15][C:16]2[C:17]3[S:24][C:23](Br)=[CH:22][C:18]=3[N:19]=[CH:20][N:21]=2)=[CH:11][N:12]=1)(C)(C)C.[N:27]1[CH:32]=[CH:31][C:30](B(O)O)=[CH:29][CH:28]=1.C([O-])([O-])=O.[Na+].[Na+].O>CN(C=O)C>[NH2:7][C:8]1[S:9][C:10]([CH2:13][CH2:14][NH:15][C:16]2[C:17]3[S:24][C:23]([C:3... | 2 |
BrC1=CC(=C(C#N)C=C1)O[C@H](CN1N=NN=C1)C>N(C)(C)C=O.O.ClCCl.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+]>CC1(OB(OC1(C)C)C1=CC(=C(C#N)C=C1)O[C@H](CN1N=NN=C1)C)C | 3 |
BrC1C=C(C=C(C(C2C=CC=C(OC(F)F)C=2)(C)C)C=1)N.[Cl:22][C:23]1[CH:24]=[C:25]([C:32]([N:35]2[CH2:40][CH2:39][CH2:38][CH2:37][CH2:36]2)([CH3:34])[CH3:33])[CH:26]=[C:27]([N+:29]([O-])=O)[CH:28]=1>>[Cl:22][C:23]1[CH:28]=[C:27]([CH:26]=[C:25]([C:32]([N:35]2[CH2:40][CH2:39][CH2:38][CH2:37][CH2:36]2)([CH3:34])[CH3:33])[CH:24]=1)... | 2 |
ClC1=NC=CN=C1Cl.ClC1=C(C=C(CO)C=C1)[N+](=O)[O-]>>ClC=1C(=NC=CN1)SC1=C(C=C(CO)C=C1)[N+](=O)[O-] | 5 |
S(Cl)(Cl)=O.[NH:5]1[CH2:10][CH2:9][CH:8]([C:11]([NH2:13])=[O:12])[CH2:7][CH2:6]1>>[C:11]([CH:8]1[CH2:9][CH2:10][NH:5][CH2:6][CH2:7]1)#[N:13].[NH:5]1[CH2:10][CH2:9][CH:8]([C:11]([NH2:13])=[O:12])[CH2:7][CH2:6]1 | 1 |
CC1=CC=C(C=C1)B(O)O.BrC1=NN(C2=CC=CC(=C12)[N+](=O)[O-])CC>O.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>C(C)N1N=C(C2=C(C=CC=C12)[N+](=O)[O-])C1=CC=C(C=C1)C | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:12][C@H:11]([F:13])[C@@H:10]([O:14][CH3:15])[C@H:9]1[C:16]([OH:18])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].C(OC(N1C[C@@H](OC)[C@H](F)[C@H]1C(O)=O)=O)(C)(C)C.[CH3:37][C:38]([CH3:43])([CH3:42])[CH2:39][CH2:40][NH2:41].CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C>C(Cl)Cl>[... | 1 |
C1(CC1)C1=NC2=C(N1)C=C(C=C2C(C)(O)C=2C=NC=CC2)C=2C(=NOC2C)C>>C1(CC1)C1=NC2=C(N1)C=C(C=C2C(=C)C=2C=NC=CC2)C=2C(=NOC2C)C | 5 |
COC=1C=C(C=O)C=CC1.C(C)[Zn]CC>C1(=CC=CC=C1)C.O.[Cl-].[NH4+]>COC=1C=C(C=CC1)[C@H](CC)O | 3 |
[CH:1]1([C:4]([C:7]2[C:8]([F:41])=[CH:9][C:10]3[C:11]4[N:33]=[CH:32][C:31]([C:34]5[N:38]([CH3:39])[N:37]=[N:36][C:35]=5[CH3:40])=[CH:30][C:12]=4[N:13]([C@@H:17]([CH:24]4[CH2:29][CH2:28][O:27][CH2:26][CH2:25]4)[C:18]4[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=4)[C:14]=3[C:15]=2[F:16])([OH:6])[CH3:5])CC1.C[Li]>CC1CCCO1.C(OCC)... | 2 |
[OH-].[K+].[C:3]([NH2:8])(=[O:7])[C:4]([CH3:6])=[CH2:5].Cl[CH2:10][CH2:11][C:12]#[N:13].[CH:14]1C2NC3C(=CC=CC=3)SC=2C=CC=1>CN(C)C=O>[C:12]([CH2:11][CH2:10][N:8]([CH3:14])[C:3](=[O:7])[C:4]([CH3:6])=[CH2:5])#[N:13] | 1 |
C(#N)C=1C=C(C(=O)O)C=CC1OC.ONC(=N)C1=CC=2C3=C(NC2C=C1)C(CC3)CC(=O)OCC>CCN(CC)CC.C(C)(=O)OCC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>C(#N)C=1C=C(C=CC1OC)C1=NC(=NO1)C1=CC=2C3=C(NC2C=C1)C(CC3)CC(=O)OCC | 3 |
NC1=CC=C(C=N1)C1=CC=C(C=C1)C=1N(C(C=2N=CN(C2N1)C=1C=C(C#N)C=CC1)=O)C1=CC=C(C=C1)Cl>>NC1=CC=C(C=N1)C1=CC=C(C=C1)C=1N(C(C=2N=CN(C2N1)C=1C=C(C(=N)N)C=CC1)=O)C1=CC=C(C=C1)Cl | 5 |
C1(=CC=CC=C1)S(=O)(=O)N1C=CC=2C1=NC=C(C2Cl)[N+](=O)[O-]>C1CCCO1.Cl.C(C)(C)[N-]C(C)C.[Li+].BrC(C(Br)(Cl)Cl)(Cl)Cl>BrC1=CC=2C(=NC=C(C2Cl)[N+](=O)[O-])N1S(=O)(=O)C1=CC=CC=C1 | 3 |
C(C=C)C1=C(C=CC(=C1)[N+](=O)[O-])C>>C(C=C)C=1C=C(N)C=CC1C | 5 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)Cl.NC1=C(C=NN1C)NC(=O)OC1=CC=CC=C1>C1CCCO1.CCN(CC)CC>CN1N=CC(=C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)NC(=O)OC1=CC=CC=C1 | 3 |
FC(C)(F)C1=NN=C(S1)N.C(C1=CC=CC=C1)OC1=NC=CC2=C1C=C(O2)C(CBr)=O>>FC(C)(F)C1=NN2C(S1)=NC(=C2)C2=CC=1C(=NC=CC1O2)O | 5 |
C(CC(=O)OCC)(=O)OC(C)(C)C.FC1=CC(=C(C=C1)[N+](=O)[O-])OCC(F)(F)F>N(C)(C)C=O.[H-].[Na+]>C(C)OC(C(C(=O)OC(C)(C)C)C1=CC(=C(C=C1)[N+](=O)[O-])OCC(F)(F)F)=O | 3 |
C1(CCCC1)=O.Br[Zn]CC(=O)OCC>>OC1(CCCC1)CC(=O)OCC | 5 |
CC(C(=O)O)(C)C1=CC=CC=C1.C(C)OC(=O)C1(CC1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C(C(=NO1)C)CN>>C(C)OC(=O)C1(CC1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=C(C(=NO1)C)CNC(C(C)(C1=CC=CC=C1)C)=O | 5 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.Cl.C(C)(C)(C)OC(=O)C1CCNCC1.C(C1=CC=CC=C1)OC1=NC(=CC=C1C=1C=CC(=NC1)C=1CCNCC1)OCC1=CC=CC=C1>ClCCl.C(C)(C)N(C(C)C)CC>C(C1=CC=CC=C1)OC1=NC(=CC=C1C=1C=CC(=NC1)C=1CCN(CC1)C(=O)N1CCC(CC1)C(=O)OC(C)(C)C)OCC1=CC=CC=C1 | 3 |
[O:1]1[C:5]2([CH2:10][CH2:9][S:8](=O)[CH2:7][CH2:6]2)[O:4][CH2:3][CH2:2]1.C(OC(=O)C)(=[O:14])C.N1C(C)=CC=CC=1C>C(OCC)(=O)C>[O:1]1[C:5]2([CH2:10][CH2:9][S:8][CH:7]([OH:14])[CH2:6]2)[O:4][CH2:3][CH2:2]1 | 1 |
C(C)(C)(C)OC(=O)N1CC(N(CC1)CC1=C(C=CC(=C1)OS(=O)(=O)C)F)=O>CC(C)(C)[O-].[K+].O.CCO[H]>C(C)(C)(C)OC(=O)N1CC(N(CC1)CC1=C(C=CC(=C1)O)F)=O | 3 |
FC=1C=C(C=C(C1F)F)C=1C=C(C(=O)OC)C=CN1>>Cl.FC=1C=C(C=C(C1F)F)C=1C=C(C(=O)OC)C=CN1 | 5 |
CS(=O)(=O)CS(=O)(=O)Cl.ClC=1N=C(C2=C(N1)C=C(S2)CN2CCNCC2)N2CCOCC2>>ClC=1N=C(C2=C(N1)C=C(S2)CN2CCN(CC2)S(=O)(=O)CS(=O)(=O)C)N2CCOCC2 | 5 |
[N+:1]([C:4]1[CH:13]=[CH:12][CH:11]=[C:10]2[C:5]=1[CH:6]=[CH:7]O[C:9]2=[O:14])([O-:3])=[O:2].[NH2:15][CH2:16][CH:17]1[CH2:20][N:19]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:18]1.CO>>[N+:1]([C:4]1[CH:13]=[CH:12][CH:11]=[C:10]2[C:5]=1[CH:6]=[CH:7][N:15]([CH2:16][CH:17]1[CH2:20][N:19]([C:21]([O:23][C:2... | 1 |
C1(CC1)S(=O)(=O)Cl.NC1=CC=C(C=C1)C=1C2=C(N=CN1)C=C(S2)C=2CCN(CC2)C(=O)N2CCOCC2>c1ccncc1>N1(CCOCC1)C(=O)N1CCC(=CC1)C1=CC=2N=CN=C(C2S1)C1=CC=C(C=C1)NS(=O)(=O)C1CC1 | 3 |
[CH3:1][NH:2][C:3]1[CH:8]=[CH:7][C:6]([Cl:9])=[CH:5][C:4]=1[Cl:10].C(N(CC)CC)C.O1CCCC1.[S:23]1[C:27]2[C:28]3[CH:36]=[CH:35][CH:34]=[CH:33][C:29]=3[O:30][CH2:31][CH2:32][C:26]=2[CH:25]=[C:24]1[C:37](Cl)=[O:38]>>[Cl:10][C:4]1[CH:5]=[C:6]([Cl:9])[CH:7]=[CH:8][C:3]=1[N:2]([CH3:1])[C:37]([C:24]1[S:23][C:27]2[C:28]3[CH:36]=[... | 1 |
O[C:2]1([CH:13]2[CH2:18][CH2:17][N:16]([C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[CH2:15][CH2:14]2)[O:6][N:5]=[C:4]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[CH2:3]1.C(=O)([O-])[O-].[Na+].[Na+]>CO.O>[C:7]1([C:4]2[CH:3]=[C:2]([CH:13]3[CH2:14][CH2:15][N:16]([C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23]... | 1 |
N1=CC(=CC=C1)CO.NC1=NC(=C(C(=C1C#N)C1=CC=CC=C1)C#N)Cl>CC(C)(C)[O-].[K+].C(C)(=O)O>NC1=NC(=C(C(=C1C#N)C1=CC=CC=C1)C#N)OCC=1C=NC=CC1 | 3 |
N.[C:2]([O:6][C:7]([N:9]1[CH2:14][CH2:13][CH2:12][CH2:11][C@H:10]1[C:15]([OH:17])=O)=[O:8])([CH3:5])([CH3:4])[CH3:3].C1C[N:21]([P+](ON2N=NC3C=CC=CC2=3)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F>CN(C=O)C>[C:2]([O:6][C:7]([N:9]1[CH2:14][CH2:13][CH2:12][CH2:11][C@H:10]1[C:15](=[O:17])[NH2:21])=[O:8])([CH3:5])([CH3:4])[CH3:3] | 1 |
C(C=C)N1C(=NC=C1)C1=C(C=C(S1)C=1C2=C(N=CN1)SC(=N2)NC(C)(C)C)C2=C(C=C(C=C2)Cl)Cl>ClCCl.C(=O)(C(F)(F)F)O>C(C=C)N1C(=NC=C1)C1=C(C=C(S1)C=1C2=C(N=CN1)SC(=N2)N)C2=C(C=C(C=C2)Cl)Cl | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[C:5]([O:9][CH3:10])[C:4]=1[N+:11]([O-])=O.C([O-])([O-])=O.[Na+].[Na+]>CC(O)=O.CCO.O.[Fe]>[CH3:10][O:9][C:5]1[CH:6]=[CH:7][CH:8]=[C:3]([O:2][CH3:1])[C:4]=1[NH2:11] | 1 |
O=C1NC(CCC1C1=NN(C2=CC(=CC=C12)N([C@H]1C[C@@H](N(CC1)C(=O)OC(C)(C)C)C)C)C)=O>Cl.O1CCOCC1>Cl.CN1N=C(C2=CC=C(C=C12)N([C@H]1C[C@@H](NCC1)C)C)C1C(NC(CC1)=O)=O | 3 |
C[OH:2].[C:3]([O:6][CH3:7])(=[O:5])[CH3:4].O.[C:9](O)(=O)[CH3:10]>>[CH:4](=[O:2])[C:3]1[O:6][CH:7]=[CH:10][CH:9]=1.[C:3]([O:6][CH3:7])(=[O:5])[CH3:4] | 1 |
C(C1=CC=CC=C1)(=O)NN.C(#N)C1=CC=C(C2=CC=CC=C12)N[C@@H](C(=O)O)[C@@H](C)O>C1CCCO1.CCN(CC)CC.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2>C(#N)C1=CC=C(C2=CC=CC=C12)N[C@@H](C(=O)NNC(C1=CC=CC=C1)=O)[C@@H](C)O | 3 |
[CH3:1][C:2]([CH3:22])([O:4][C:5](=[O:21])[CH2:6][NH:7][C:8]1[CH:13]=[CH:12][C:11]([CH2:14][CH:15]([CH3:20])[C:16]([O:18]C)=[O:17])=[CH:10][CH:9]=1)[CH3:3].[C-]#N.[Na+]>[Cl-].[NH4+]>[CH3:22][C:2]([CH3:3])([O:4][C:5](=[O:21])[CH2:6][NH:7][C:8]1[CH:13]=[CH:12][C:11]([CH2:14][CH:15]([CH3:20])[C:16]([OH:18])=[O:17])=[CH:10... | 1 |
CS(=O)(=O)C.ClC1=C(C=C(C(=O)OC)C=C1N(C(C)=O)C)N(C(C)=O)C>CS(=O)C.[H-].[Na+]>ClC1=C(C=C(C=C1NC)C(CS(=O)(=O)C)=O)NC | 3 |
[Br:1][C:2]1[NH:10][C:9]2[C:4](=[N:5][CH:6]=[N:7][C:8]=2[NH2:11])[N:3]=1.Cl[CH2:13][CH2:14][CH2:15][C:16]#[CH:17]>>[Br:1][C:2]1[N:3]([CH2:17][CH2:16][CH2:15][C:14]#[CH:13])[C:4]2[C:9]([N:10]=1)=[C:8]([NH2:11])[N:7]=[CH:6][N:5]=2 | 2 |
[C:1](Cl)(=[O:3])[CH3:2].[CH2:5]([O:7][C:8](=[O:40])[C:9]1[C:14]([NH2:15])=[CH:13][CH:12]=[C:11]([C:16]2[CH2:20][CH2:19][CH2:18][C:17]=2[C:21]2[CH:26]=[C:25]([C:27]([F:30])([F:29])[F:28])[CH:24]=[CH:23][C:22]=2[O:31][CH2:32][C:33]2[CH:38]=[CH:37][C:36]([F:39])=[CH:35][CH:34]=2)[CH:10]=1)[CH3:6]>>[CH2:5]([O:7][C:8](=[O:... | 1 |
[Li].[H-].C(O[C:6]([N:8]1[CH2:13][CH2:12][O:11][CH:10]([CH:14]=[C:15]2[C:21]3[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=3[CH2:19][CH2:18][C:17]3[CH:26]=[CH:27][CH:28]=[CH:29][C:16]2=3)[CH2:9]1)=O)C.[OH-].[Na+]>CCOCC>[CH3:6][N:8]1[CH2:13][CH2:12][O:11][CH:10]([CH:14]=[C:15]2[C:21]3[CH:22]=[CH:23][CH:24]=[CH:25][C:20]=3[CH2:19... | 1 |
S(C)(=O)(=O)O.C(N)(OCCOC)=N>>ON=C(N)OCCOC | 5 |
C1(=CC=CC2=CC=CC=C12)C=1N2C(SC1C=O)=NCC2>Cl.NO.C(=O)O>C1(=CC=CC2=CC=CC=C12)C=1N2C(SC1C#N)=NCC2 | 3 |
[C:1]1(=[O:11])[O:6][C:4](=O)[C:3]2=[CH:7][CH:8]=[CH:9][CH:10]=[C:2]12.Cl.[Cl:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][NH2:19].C(N(CC)CC)C>C1(C)C=CC=CC=1>[Cl:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][N:19]1[C:1](=[O:11])[C:2]2=[CH:10][CH:9]=[CH:8][CH:7]=[C:3]2[C:4]1=[O:6] | 1 |
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