smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)(=O)OCC.C1CCCCC1.ClCCCOC1=C(C=C2C(=CN(C2=C1)C)C1=CC=2C(=NC=CC2)N1S(=O)(=O)C1=CC=C(C=C1)C)OC>>ICCCOC1=C(C=C2C(=CN(C2=C1)C)C1=CC=2C(=NC=CC2)N1S(=O)(=O)C1=CC=C(C=C1)C)OC | 5 |
[Br-].BrC1=C2CCC(C2=CC=C1)[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.ClC=1C(=NC(=C(C1)C1OCCO1)OC)C=O>O.ClCCl.C([O-])([O-])=O.[K+].[K+].C1COCCOCCOCCOCCOCCO1>BrC1=C2CC/C(/C2=CC=C1)=C\C1=NC(=C(C=C1Cl)C1OCCO1)OC | 3 |
[Cl:1][C:2]1[N:7]=[C:6]([C:8]2[NH:9][C:10]3[C:15]([CH:16]=2)=[C:14]([F:17])[CH:13]=[CH:12][CH:11]=3)[C:5]([NH2:18])=[CH:4][CH:3]=1.[CH:19](=O)[CH3:20].C([O-])(O)=O.[Na+].CC(=O)OCC>CC(O)=O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[NH:18][CH:19]([CH3:20])[N:9]3[C:10]4[CH:11]=[CH:12][CH:13]=[C:14]([F:17])[C:15]=4[CH:16]=[C:8]3[C:6]... | 2 |
C([N:8]1[CH2:13][CH2:12][C:11]([C:15]2[CH:20]=[C:19]([F:21])[CH:18]=[CH:17][C:16]=2[O:22][CH3:23])([OH:14])[CH2:10][CH2:9]1)C1C=CC=CC=1>CO>[F:21][C:19]1[CH:18]=[CH:17][C:16]([O:22][CH3:23])=[C:15]([C:11]2([OH:14])[CH2:10][CH2:9][NH:8][CH2:13][CH2:12]2)[CH:20]=1 | 1 |
[N:1]1[CH:6]=[CH:5][C:4]([C:7]2[C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[C:10]([NH2:17])=[CH:9][CH:8]=2)=[CH:3][CH:2]=1.[CH3:18][N:19]1[CH2:24][CH2:23][CH:22]([C:25]2[C:33]3[CH:32]=[C:31]4[NH:34][CH2:35][CH2:36][C:30]4=[CH:29][C:28]=3[NH:27][CH:26]=2)[CH2:21][CH2:20]1.ClC(Cl)(O[C:41](=[O:47])OC(Cl)(Cl)Cl)Cl.C([N:... | 1 |
CI.ClC1=C(C(=CC=C1)Cl)NC(=S)NC(N)=O>CO[H]>[I-].ClC1=C(C(=CC=C1)Cl)[NH+]=C(S)N(C)C(N)=O | 3 |
[NH2:1][C:2]1[CH:3]=[C:4]([C@H:8]([N:15]([CH3:27])[C:16](=[O:26])[CH2:17][C:18]2[CH:23]=[CH:22][C:21]([Cl:24])=[C:20]([Cl:25])[CH:19]=2)[CH2:9][N:10]2[CH2:14][CH2:13][CH2:12][CH2:11]2)[CH:5]=[CH:6][CH:7]=1.N1C=CC=CC=1.[CH3:34][S:35](Cl)(=[O:37])=[O:36].O>ClCCl>[Cl:25][C:20]1[CH:19]=[C:18]([CH2:17][C:16]([N:15]([CH3:27]... | 2 |
C(C)OC(=O)C=1NC=C(C1)C>ClCCCl.[Cl-].ClC=[N+](C)C>C(C)OC(=O)C=1NC(=C(C1)C)C=O | 3 |
C(#N)C(C(=O)OC)C#N>>Cl.Cl.NCC(C(=O)OC)CN | 5 |
O.Cl.N1CCC(CC1)=O.CCCCC1=CC=C(C=C1)S(=O)(=O)Cl>ClCCl.C(C)(C)N(C(C)C)CC>C(CCC)C1=CC=C(C=C1)S(=O)(=O)N1CCC(CC1)(O)O | 3 |
ClC=1C=C(C=NC1)B(O)O.ClC1=NC(=C2N(C(=NC2=N1)C1(CCC1)C1=CC=CC=C1)C[C@@H]1CC[C@H](CC1)C)Cl>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>ClC1=NC(=C2N(C(=NC2=N1)C1(CCC1)C1=CC=CC=C1)C[C@@H]1CC[C@H](CC1)C)C=1C=NC=C(C1)Cl | 3 |
BrCCCl.N(C1=CC=CC=C1)C1=NC(=NC=C1O)Cl>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC=1N=CC=2OCCN(C2N1)C1=CC=CC=C1 | 3 |
[CH3:1][C:2]1([CH3:14])[CH2:13][CH2:12][C:5]2=[C:6]([C:9]([OH:11])=[O:10])[S:7][CH:8]=[C:4]2[CH2:3]1.[Li][CH2:16][CH2:17]CC.C(I)C.C(O)(=O)CC(CC(O)=O)(C(O)=O)O>C1COCC1.O.CO>[CH2:16]([C:8]1[S:7][C:6]([C:9]([OH:11])=[O:10])=[C:5]2[CH2:12][CH2:13][C:2]([CH3:14])([CH3:1])[CH2:3][C:4]=12)[CH3:17] | 1 |
Cl[C:2]1[CH:3]=[C:4]2[N:11]([CH3:12])[C@@H:10]([CH3:13])[CH2:9][N:5]2[C:6](=[O:8])[N:7]=1.[F:14][C:15]1[C:20]([F:21])=[CH:19][CH:18]=[CH:17][C:16]=1[CH2:22][OH:23]>>[F:14][C:15]1[C:20]([F:21])=[CH:19][CH:18]=[CH:17][C:16]=1[CH2:22][O:23][C:2]1[CH:3]=[C:4]2[N:11]([CH3:12])[C@@H:10]([CH3:13])[CH2:9][N:5]2[C:6](=[O:8])[N:... | 1 |
[CH2:1]([O:8][C:9]1[CH:14]=[C:13]([CH3:15])[C:12]([CH3:16])=[CH:11][C:10]=1[NH:17]C(=O)C)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[OH-].[K+]>CCO.O>[CH2:1]([O:8][C:9]1[CH:14]=[C:13]([CH3:15])[C:12]([CH3:16])=[CH:11][C:10]=1[NH2:17])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 2 |
[Si](O)(O)(O)O.C(CCC)NC(=O)N>C=O>[Si](O)(O)(O)O.C(CCC)NC(=O)N.C=O | 3 |
CI.C(C)(C)C=1C(=CC(=C(C1)C=1N(C(NN1)=S)C1=CC=C(C=C1)CN1CCN(CC1)C)OCOC)OCOC>>C(C)(C)C=1C(=CC(=C(C1)C1=NN=C(N1C1=CC=C(C=C1)CN1CCN(CC1)C)SC)OCOC)OCOC | 5 |
[CH2:1]([O:8][C:9]([NH:11][C:12]1[C:13]([CH3:38])=[C:14]([CH:18]2[C:30]3[C:29]4[C:24](=[CH:25][C:26]([Br:31])=[CH:27][CH:28]=4)[NH:23][C:22]=3[CH:21]([C:32]([O:34][CH2:35][CH3:36])=[O:33])[NH:20][CH:19]2[CH3:37])[CH:15]=[CH:16][CH:17]=1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1>[Pd].C1(C)C(C)=CC=CC=1.C(OCC)(=O)C... | 1 |
[CH3:1][O:2][CH2:3][C@H:4]([C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)[NH2:5].[CH:12]([C:14]1([C:17]([O:19][CH3:20])=[O:18])[CH2:16][CH2:15]1)=O.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].CC(O)C>C(Cl)Cl>[CH3:1][O:2][CH2:3][C@@H:4]([NH:5][CH2:12][C:14]1([C:17]([O:19][CH3:20])=[O:18])[CH2:16][CH2:15]1)[C:6]1[CH:11]=[CH:10][CH:... | 2 |
COC1=CC=C(C=C1)C1C(O1)C(=O)C1=CC=CC=C1>O.C(C)(=O)OCC.C([O-])([O-])=O.[Na+].[Na+].S(=O)([O-])S(=O)[O-].[Na+].[Na+].[Br-].NC(=O)C=1C=[N+](C=CC1)CC1=CC=CC=C1>OC(CC(=O)C1=CC=CC=C1)C1=CC=C(C=C1)OC | 3 |
C(C#C)O.C(C#C)N(C(OC(C)(C)C)=O)CC#C>>C(C)(C)(C)OC(=O)N1CC2=CC=C(C=C2C1)CO | 5 |
C(C1=CC=CC=C1)N.C(CCCCCCCCCCC)OS(=O)(=O)[O-].[Na+].C(C)(C)(C)C1=CC=C(CBr)C=C1>O.CO[H].ClCCl.C(C)(=O)OCC.CCCCCC.C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)N(CC1=CC=C(C=C1)C(C)(C)C)CC1=CC=C(C=C1)C(C)(C)C | 3 |
[C:1]([O:5][C:6]([N:8]1[C:16]2[C:11](=[CH:12][C:13]([NH2:17])=[CH:14][CH:15]=2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].Br[CH2:19][CH2:20][CH2:21][CH2:22][C:23](Cl)=[O:24].C1COCC1.CC(C)([O-])C.[K+]>O>[O:24]=[C:23]1[CH2:22][CH2:21][CH2:20][CH2:19][N:17]1[C:13]1[CH:12]=[C:11]2[C:16](=[CH:15][CH:14]=1)[N:8]([C:6]... | 1 |
[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6]([CH2:7][CH2:8][CH2:9][CH:10]2[N:13]2[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]2)=[CH:5][CH:4]=1.[CH2:19]([S:21][C:22]1([CH2:33][CH2:34]O)[C:30]2[C:25](=[CH:26][CH:27]=[C:28]([F:31])[CH:29]=2)[NH:24][C:23]1=[O:32])[CH3:20]>>[CH2:19]([S:21][C:22]1([CH2:33][CH2:34][N:16]2[CH2:15][CH2:14... | 1 |
NC=1C2=C(N=CN1)N(C=C2)[C@H]2[C@](O)([C@H](OC(CCCCCCC)=O)[C@H](O2)CO[Si](C)(C)C(C)(C)C)C>>NC=1C2=C(N=CN1)N(C=C2)[C@H]2[C@](O)([C@H](OC(CCCCCCC)=O)[C@H](O2)CO)C | 5 |
C=C(CC)[C@H]1CC([C@@]2(O[C@@H]2C1)C)=O>C(Cl)(Cl)(Cl)[H].ClN1C(N(C(N(C1=O)Cl)=O)Cl)=O>ClC\C(=C/C)\[C@H]1CC([C@@]2(O[C@@H]2C1)C)=O | 3 |
[NH2:1][N:2]1[CH:6]=[N:5][N:4]=[CH:3]1.C(#N)C.[Br:10][CH2:11][CH:12]1[CH2:14][CH2:13]1.NN1C=NN=C1.C(#N)C>C(O)(C)C.C(OCC)C>[Br-:10].[CH3:11][C:12]1([N+:5]2[N:4]=[CH:3][N:2]([NH2:1])[CH:6]=2)[CH2:14][CH2:13]1 | 1 |
FC(C(=O)O)F.FC1=CC(=C(C=C1)N)N>>FC(C1=NC2=C(N1)C=CC(=C2)F)F | 3 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([NH:10][C:11]3[CH:23]=[C:22]([CH2:24][CH2:25][C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=4)[CH:21]=[CH:20][C:12]=3[C:13]([O:15]C(C)(C)C)=[O:14])=[CH:9][C:4]=2[O:3][CH2:2]1>FC(F)(F)C(O)=O>[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([NH:10][C:11]3[CH:23]=[C:22]([CH2:24][CH2:25][C:26]4[CH:27]=[CH:28][CH... | 1 |
C1C2C(COC(=O)[NH:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][O:26][CH2:27][CH2:28][O:29][CH2:30][CH2:31][O:32][CH2:33][CH2:34][O:35][CH2:36][CH2:37][O:38][CH2:39][CH2:40][O:41][CH2:42][CH2:43][O:44][CH2:45][CH2:46][O:47][CH2:48][CH2:49][O:50][CH2:51][CH2:52][O:53][CH2:54][CH2:55][C:56]([NH:58][CH2:5... | 2 |
SC=1N(C=CN1)C.FC=1C=C(C#N)C=C(C1)F>>FC=1C=C(C#N)C=C(C1)SC=1N(C=CN1)C | 5 |
C1(=CC=C(C=C1)S(=O)(=O)O)C.N[C@]1([C@@H](C1)C=C)C(=O)NS(=O)(=O)C1CC1.C1(=CC=C(C=C1)[C@@]1(C[C@H](N(C1)C([C@H](C(C)(C)C)NC(=O)OC(C)(C)C)=O)C(=O)O)SC)C1=CC=CC=C1>O.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>C1(=CC=C(C=C1)[C@@]1(C[C@H](N(C1)C([C@H](C(C)(C)C)NC(OC(C)(C)C)=O)=O)C(N[C@]1... | 3 |
Cl.CNOC.O[C@H]1CC[C@H](CC1)C(=O)O>ClCCl.C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C>O[C@H]1CC[C@H](CC1)C(=O)N(C)OC | 3 |
C(C)(=O)N1C(CC(C2=CC(=CC=C12)N)(C)C1=CC=CC=C1)(C)C>>C(C)(=O)N1C(CC(C2=CC(=CC=C12)I)(C)C1=CC=CC=C1)(C)C | 5 |
C(CCCC)C(CCCOC(CCCCCCCBr)=O)CCCCC.C(CCCC)C(CCCOC(CCCCCCCNCCCNC(=O)OC(C)(C)C)=O)CCCCC>CC#N.C([O-])([O-])=O.[K+].[K+].[I-].[K+].COC1CCCC1>C(CCCC)C(CCCOC(CCCCCCCN(CCCCCCCC(=O)OCCCC(CCCCC)CCCCC)CCCNC(=O)OC(C)(C)C)=O)CCCCC | 3 |
Cl[C:2]1[CH2:6][C@H:5]([CH:7]2[CH2:11][CH2:10][CH2:9][CH2:8]2)[N:4]([C:12]2[CH:19]=[CH:18][C:15]([C:16]#[N:17])=[C:14]([CH3:20])[N:13]=2)[N:3]=1.[CH3:21][O:22][C:23]1[CH:30]=[C:29](B2OC(C)(C)C(C)(C)O2)[CH:28]=[CH:27][C:24]=1[C:25]#[N:26]>>[C:25]([C:24]1[CH:27]=[CH:28][C:29]([C:2]2[CH2:6][C@H:5]([CH:7]3[CH2:11][CH2:10][... | 2 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH:8]=[CH:9][CH:10]=1)[NH2:7])([O-:3])=[O:2].[CH3:11][C:12]1([C:16](O)=[O:17])[CH2:15][O:14][CH2:13]1.CCN=C=NCCCN(C)C.Cl>N1C=CC=CC=1>[CH3:11][C:12]1([C:16]([NH:7][C:6]2[CH:8]=[CH:9][CH:10]=[C:4]([N+:1]([O-:3])=[O:2])[CH:5]=2)=[O:17])[CH2:15][O:14][CH2:13]1 | 2 |
[Cl:1][C:2]1[N:3]=[CH:4][NH:5][C:6]=1[Cl:7].[OH-].[K+].[Br:10][CH2:11][C:12]([OH:14])=[O:13].Br[CH2:16][C:17]1[CH:26]=[CH:25][C:24]2[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=2)[CH:18]=1.Br>C(#N)C>[Br-:10].[C:12]([CH2:11][N:3]1[C:2]([Cl:1])=[C:6]([Cl:7])[N+:5]([CH2:16][C:17]2[CH:26]=[CH:25][C:24]3[C:19](=[CH:20][CH:21]=[CH:... | 1 |
[CH:1]1([O:6][C:7]2[CH:8]=[C:9]([CH:12]=[CH:13][C:14]=2[O:15][CH3:16])[CH:10]=O)[CH2:5][CH2:4][CH2:3][CH2:2]1.Cl.[NH2:18][OH:19].O>N1C=CC=CC=1>[CH:1]1([O:6][C:7]2[CH:8]=[C:9]([CH:12]=[CH:13][C:14]=2[O:15][CH3:16])[CH:10]=[N:18][OH:19])[CH2:5][CH2:4][CH2:3][CH2:2]1 | 1 |
BrC=1C=C2C(=CNC2=C(C1)C(=O)N)C1CCN(CC1)S(=O)(=O)CC.CC(CNCC1=CC=C(S1)B(O)O)CC>>C(C)S(=O)(=O)N1CCC(CC1)C1=CNC2=C(C=C(C=C12)C=1SC(=CC1)CNCC(CC)C)C(=O)N | 5 |
FC1=C(C=CC=C1)B(O)O.FC(S(=O)(=O)OC=1C(N2CCCC2=C(C1)C(CC)=O)=O)(F)F>>FC1=C(C=CC=C1)C=1C(N2CCCC2=C(C1)C(=O)O)=O | 5 |
CS(=O)(=O)Cl.O[C@H]1CN(CC1)C(=O)C1CCOCC1>ClCCl.CCN(CC)CC>CS(=O)(=O)O[C@H]1CN(CC1)C(=O)C1CCOCC1 | 3 |
[C:1]([C:3]1[CH:14]=[CH:13][C:6]([O:7][CH2:8][C:9]([O:11][CH3:12])=[O:10])=[C:5]([N+:15]([O-])=O)[CH:4]=1)#[N:2]>O1CCCC1.[Pd]>[NH2:15][C:5]1[CH:4]=[C:3]([C:1]#[N:2])[CH:14]=[CH:13][C:6]=1[O:7][CH2:8][C:9]([O:11][CH3:12])=[O:10] | 2 |
BrC1=CC(=C(C=C1)[N+](=O)[O-])F>>FC=1C=C(C=CC1[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C | 5 |
ClC1=CC=C(C=C1)CC(C)=O>>BrCC(CC1=CC=C(C=C1)Cl)=O | 5 |
Cl.[CH:2]1([NH:8][C:9]2[C:14]([CH3:15])=[C:13]([CH3:16])[N:12]=[C:11]([NH:17][CH2:18][C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][N:20]=3)[N:10]=2)[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1.[CH3:25]C1N=C(CN)C=CC=1>>[CH:2]1([NH:8][C:9]2[C:14]([CH3:15])=[C:13]([CH3:16])[N:12]=[C:11]([NH:17][CH2:18][C:19]3[CH:24]=[CH:23][CH:22]=[C:21]... | 1 |
FC1=CC=C(C=O)C=C1.C1(=CC=CC=C1)[Mg]Cl.C(C)OC(C1=CC(=C(C=C1)I)[N+](=O)[O-])=O>O.C1CCCO1.[Cl-].[NH4+]>FC1=CC=C(C(=O)C2=C(C=C(C(=O)OCC)C=C2)[N+](=O)[O-])C=C1 | 3 |
C(C)(C)I.C(C)(C)C=1C(NC(NC1C(C1=CC(=CC(=C1)C)C#N)=O)=O)=O>>C(C)(C)N1C(NC(C(=C1C(=O)C=1C=C(C#N)C=C(C1)C)C(C)C)=O)=O | 5 |
[CH3:1][O:2][C:3]1[N:4]=[N+:5]([O-])[C:6]2[CH:12]=[C:11]([Cl:13])[CH:10]=[CH:9][C:7]=2[N:8]=1.[H][H]>[Ni].C(O)C>[CH3:1][O:2][C:3]1[N:4]=[N:5][C:6]2[CH:12]=[C:11]([Cl:13])[CH:10]=[CH:9][C:7]=2[N:8]=1 | 1 |
C(C)OC(=O)C=1C(=C2C(=NNC2=CC1)\C=C\C1=CC=C(C=C1)F)OCCC(N)=O>S(O)(O)(=O)=O>C(N)(=O)CCOC1=C2C(=NNC2=CC=C1C(=O)O)\C=C\C1=CC=C(C=C1)F | 3 |
N1=CC=C(C=C1)C=1C=C(C(=NC1)N)N.C(=O)C1CN(CC1)C(=O)OC(C)(C)C>N(C)(C)C=O.O>N1=CC=C(C=C1)C=1C=C2C(=NC1)NC(=N2)C2CN(CC2)C(=O)OC(C)(C)C | 3 |
C1(CC1)C(=O)Cl.NC1=NC=CC(=C1/C=C/C(=O)OCC)OC1=CC=C(C=C1)NC(=O)NC1=CC=C(C=C1)F>>C1(CC1)C(=O)NC1=NC=CC(=C1/C=C/C(=O)OCC)OC1=CC=C(C=C1)NC(=O)NC1=CC=C(C=C1)F | 5 |
BrC1=CC2=C(C=3N=C(SC3CCO2)C=2N(N=CN2)C(C)C)C=C1.C(C)(C)(C)P(C1=C(C(=C(C(=C1C)C)C)C)C1=C(C=C(C=C1CCC)CCC)CCC)C(C)(C)C>O.O1CCOCC1.[OH-].[K+].[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(C)(C)N1N=CN=C1C=1SC=2CCOC3=C(C2N1)C=CC(=C3)O | 3 |
C(OCC[Si](C)(C)C)Cl.BrC=1NC=CN1>N(C)(C)C=O.O.[H-].[Na+]>BrC=1N(C=CN1)COCC[Si](C)(C)C | 3 |
BrCC1=C(N=C(S1)C1=CC=C(C=C1)C(F)(F)F)C.C1(=CC=CC=C1)C1(C(NCC1)=O)C1=CC=CC=C1>>CC=1N=C(SC1CN1C(C(CC1)(C1=CC=CC=C1)C1=CC=CC=C1)=O)C1=CC=C(C=C1)C(F)(F)F | 5 |
[NH2:1][CH2:2][CH:3]([OH:28])[CH2:4][C:5]1[CH:10]=[CH:9][C:8]([C:11]2[N:15]=[C:14]([C:16]3[S:17][C:18]([CH2:22][N:23]([CH2:26][CH3:27])[CH2:24][CH3:25])=[C:19]([CH3:21])[CH:20]=3)[O:13][N:12]=2)=[CH:7][CH:6]=1.[CH3:29][N:30]([CH3:35])[S:31](Cl)(=[O:33])=[O:32]>>[CH3:29][N:30]([CH3:35])[S:31](=[O:33])(=[O:32])[NH:1][CH2... | 1 |
FC1=CC=C(C=C1)C(CNC=1[N+](=NC=CN1)[O-])(C)C>CC#N.BrBr.ClCCl>BrC1=CN=C([N+](=N1)[O-])NCC(C)(C)C1=CC=C(C=C1)F | 3 |
Cl.NC1=NC(=CC=C1C#N)NC1CNCCC1.Cl.ClC1=NC(=CC=2N1N=C(N2)C2CCN(CC2)C(C)C)C2=C(C=C(C=C2)F)Cl>CS(=O)C.C(C)(C)N(C(C)C)CC>NC1=NC(=CC=C1C#N)NC1CN(CCC1)C1=NC(=CC=2N1N=C(N2)C2CCN(CC2)C(C)C)C2=C(C=C(C=C2)F)Cl | 3 |
IC1=C(N)C=CC=C1.C#CC>[Cu]I.C1CCCO1.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].CCN(CC)CC>C(#CC)C1=C(N)C=CC=C1 | 3 |
[CH3:1][C:2]1([C:23]([O:25][CH3:26])=[O:24])[C:7](OS(C(F)(F)F)(=O)=O)=[CH:6][CH2:5][N:4]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[CH2:3]1.[F:27][C:28]1[CH:33]=[CH:32][C:31](B(O)O)=[CH:30][CH:29]=1.[Cl-].[Li+].C(=O)([O-])[O-].[Na+].[Na+]>C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=C... | 1 |
C(C1=CC=CC=C1)OC(=O)N[C@H](C(=O)O)C(C)(SC1=C(C=CC=C1)[N+](=O)[O-])C>CO[H].[Zn].[Cl-].[NH4+]>NC1=C(C=CC=C1)SC([C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1)(C)C | 3 |
[C:1]([O:5][C:6]([NH:8][C@@H:9]([CH2:13][OH:14])[C:10]([OH:12])=[O:11])=[O:7])([CH3:4])([CH3:3])[CH3:2].[H-].[Na+].[CH2:17](Br)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>CN(C=O)C>[CH2:17]([O:14][CH2:13][C@H:9]([NH:8][C:6]([O:5][C:1]([CH3:4])([CH3:3])[CH3:2])=[O:7])[C:10]([OH:12])=[O:11])[C:18]1[CH:23]=[CH:22][CH:21... | 2 |
C(C)(C)(C)OC(COC1=CC=CC2=C1CCCCC2NS(=O)(=O)C2=CC(=CC(=C2)C(F)(F)F)C(C)=O)=O>[OH-].[Na+]>C(C)(=O)C=1C=C(C=C(C1)C(F)(F)F)S(=O)(=O)NC1CCCCC2=C1C=CC=C2OCC(=O)O | 3 |
[Li].Br[C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[C:5]([O:10][CH3:11])[CH:4]=1.[CH3:12][S:13]SC.Cl>O1CCCC1.O>[CH3:11][O:10][C:5]1[CH:4]=[C:3]([S:13][CH3:12])[CH:8]=[CH:7][C:6]=1[OH:9] | 2 |
C1(=CC=CC=C1)O.ClC(C)(CCC(C)(C)Cl)C>ClCCl.[Al](Cl)(Cl)Cl>CC1(C=2C=CC(=CC2C(CC1)(C)C)O)C | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]1[C:17]2[C:12](=[CH:13][CH:14]=[C:15]([CH3:18])[CH:16]=2)[CH2:11][C:10](=[O:19])[CH2:9]1.S(=O)(=O)(O)O.C[Si]([N:29]=[N+]=[N-])(C)C.C(=O)(O)[O-].[Na+]>ClCCl>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]1[CH2:9][NH:29][C:10](=[O:19])[CH2:11][C:12]2[CH:13]=[CH:14][C... | 2 |
N(=NC(=O)OC)C(=O)OC.C(C)(C)OC(=O)C=1N=CNC1.OC1C=2C=CC(=CC2CCC1)NC(C)=O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3>C(C)(C)OC(=O)C=1N(C=NC1)C1CCCC2=CC(=CC=C12)NC(C)=O | 3 |
[C:1]([C:4]1[CH:5]=[N:6][C:7]2[C:12]([C:13]=1[NH:14][C:15]1[CH:16]=[CH:17][C:18]([N:21]3[CH2:26][CH2:25][CH2:24][C@H:23]([NH:27]C(=O)OC(C)(C)C)[CH2:22]3)=[N:19][CH:20]=1)=[N:11][C:10]([C:35]1[CH:40]=[C:39]([F:41])[C:38]([OH:42])=[C:37]([Cl:43])[CH:36]=1)=[CH:9][CH:8]=2)(=[O:3])[CH3:2].C(O)(C(F)(F)F)=O>>[ClH:43].[ClH:43... | 1 |
BrC(C)C1=NC2=CC=C(C=C2C(=C1C1=CC=CC=C1)SC)F>>FC=1C=C2C(=C(C(=NC2=CC1)C(C)N1C(C2=CC=CC=C2C1=O)=O)C1=CC=CC=C1)SC | 5 |
BrC=1C(NN=CC1Br)=O.N1(CCNCC1)CC(=O)OC(C)(C)C>O1CCOCC1.C(C)(C)N(C(C)C)CC>BrC1=C(C(NN=C1)=O)N1CCN(CC1)CC(=O)OC(C)(C)C | 3 |
ClC=1C(=NC=C(C1)Cl)N1NC(CC1C(=O)OCC)=O>CC#N.S(O)(O)(=O)=O.S(=O)(=O)([O-])OOS(=O)(=O)[O-].[K+].[K+]>ClC=1C(=NC=C(C1)Cl)N1N=C(C=C1C(=O)OCC)O | 3 |
N[C@@H](CC1=CC=CC=C1)CO.COC1=CC=C(C2=C1NC(=N2)C=2SC=CC2)C(=O)O>>OC1=CC=C(C2=C1NC(=N2)C=2SC=CC2)C(=O)N[C@H](CO)CC2=CC=CC=C2 | 3 |
[CH3:1][N:2]1[C:6]([CH:7]=[O:8])=[CH:5][N:4]=[CH:3]1.[F:9][C:10]1[CH:15]=[CH:14][C:13]([Mg]Br)=[CH:12][CH:11]=1>O1CCCC1>[F:9][C:10]1[CH:15]=[CH:14][C:13]([CH:7]([C:6]2[N:2]([CH3:1])[CH:3]=[N:4][CH:5]=2)[OH:8])=[CH:12][CH:11]=1 | 2 |
COCC(=O)O.BrC=1C=CC(=NC1)CN>>BrC=1C=CC(=NC1)CNC(COC)=O | 5 |
CC=1C=C(CBr)C=CC1.ClC=1C=C(C=CC1F)N1C(NC(=C1C=1C=CC=2N(C1)N=CN2)C)=O>>N=1C=NN2C1C=CC(=C2)C=2N(C(N(C2C)CC2=CC(=CC=C2)C)=O)C2=CC(=C(C=C2)F)Cl | 5 |
FC=1C=C(C=O)C=CC1F.C(C1=CC=CC=C1)OC([C@H](CCC(NC1=C(C=C(C(=C1)C)C)N)=O)NC(=O)OC(C)(C)C)=O>>C(C1=CC=CC=C1)OC([C@H](CCC1=NC2=C(N1CC1=CC(=C(C=C1)F)F)C=C(C(=C2)C)C)NC(=O)OC(C)(C)C)=O | 5 |
C(C)N1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.BrCC=1C(=NC=CC1OC)Cl>O.C1CCCO1.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].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>ClC1=NC=CC(=C1CC=1C=NN(C1)CC)OC | 3 |
C(C)(C)(C)[Si](OCC(OC1=C(C=CC=C1)C(=O)N1CC=2C(=C3N=C(C(=C(N3N2)C)Cl)C)C1)C)(C)C>>ClC1=C(N2N=C3C(=C2N=C1C)CN(C3)C(=O)C3=C(C=CC=C3)OC(CO)C)C | 5 |
N1(CCOCC1)C1=CC=C(C=N1)N.C(C)(C)(C)N1S(C(=C(C1=O)Cl)C1=CC=CC=C1)(=O)=O>>C(C)(C)(C)N1S(C(=C(C1=O)NC=1C=NC(=CC1)N1CCOCC1)C1=CC=CC=C1)(=O)=O | 5 |
ClCC(=O)Cl.NC1=C(C=CC(=C1)C)C=1NC2=CC(=CC=C2C1C1CCCCC1)C(=O)OC>C1CCCO1.C(C)(=O)O.C(C)(=O)[O-].[Na+]>ClCC(=O)NC1=C(C=CC(=C1)C)C=1NC2=CC(=CC=C2C1C1CCCCC1)C(=O)OC | 3 |
[NH2:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][C:10]=2[NH2:12])[CH:5]=[CH:4][CH:3]=1.[C:13](O)(=O)[CH:14]([CH3:16])[OH:15]>Cl>[CH3:13][CH:14]([C:16]1[NH:1][C:2]2[CH:3]=[CH:4][CH:5]=[C:6]3[C:11]=2[C:10]([N:12]=1)=[CH:9][CH:8]=[CH:7]3)[OH:15] | 1 |
[CH3:1][O:2][C:3](=[O:28])[CH2:4][C@H:5]1[C:21](=[O:22])[N:20]([CH2:23][C:24]([CH3:27])([CH3:26])[CH3:25])[CH2:19][C:8]2[C:9]3[CH:10]=[N:11][NH:12][C:13]=3[C:14]([C:16]([CH3:18])=[CH2:17])=[CH:15][C:7]=2[CH2:6]1.[H][H]>C(OCC)(=O)C.CO.[Pd]>[CH3:1][O:2][C:3](=[O:28])[CH2:4][C@H:5]1[C:21](=[O:22])[N:20]([CH2:23][C:24]([CH... | 1 |
FC=1C=C2C=C(NC2=CC1NS(=O)(=O)C)C(=O)O>O.S(O)(O)(=O)=O.CCO[H]>FC=1C=C2C=C(NC2=CC1NS(=O)(=O)C)C(=O)OCC | 3 |
C(C)OC(=O)C1(C2=C(SC=C2)C(C2=C1SC=C2)(C(=O)OCC)C(=O)OCC)C(=O)OCC>>S1C2=C(C=C1)C(=C1SC=CC1=C2C(=O)O)C(=O)O | 5 |
Br[C:2]1[C:3]([O:13][CH3:14])=[C:4]([C:10](=[O:12])[CH3:11])[CH:5]=[C:6]([Cl:9])[C:7]=1[CH3:8].[F:15][C:16]1[CH:21]=[CH:20][C:19](B(O)O)=[CH:18][C:17]=1[C:25]([O:27][CH3:28])=[O:26].O.N#N>O1CCOCC1.C(=O)([O-])[O-].[Na+].[Na+].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=C... | 2 |
CN(C)C(=N)N=C(N)N.Cl>C(C)(C)O.[OH-].[K+]>CN(C)C(=N)NC(=N)N | 3 |
[Br:1][CH:2]([CH2:6][OH:7])[C:3]([OH:5])=[O:4].Br.[CH2:9](O)[CH2:10][CH2:11][CH3:12]>>[Br:1][CH:2]([CH2:6][OH:7])[C:3]([O:5][CH2:9][CH2:10][CH2:11][CH3:12])=[O:4] | 2 |
BrC(C(=O)OCC)(C)C.BrC=1C=C2C3=C(N=C(N3CCCO2)C=2C=NNC2)C1>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=C2C3=C(N=C(N3CCCO2)C=2C=NN(C2)C(C(=O)O)(C)C)C1 | 3 |
C(#N)CC(=O)O.C(C(C)(C)C)O>C1(=CC=CC=C1)C.O.S(O)(O)(=O)=O>C(#N)C(C(=O)OCC(C)(C)C)=C | 3 |
[C:1]1([CH:8]=[CH:7][C:5]([OH:6])=[CH:4][CH:3]=1)[OH:2].[C:9](=[O:12])([O-:11])[O-].[K+:13].[K+].[CH:15]([O-:17])=[O:16].[K+]>>[OH:2][C:1]1[CH:8]=[C:7]([C:15]([O-:17])=[O:16])[C:5]([OH:6])=[CH:4][C:3]=1[C:9]([O-:11])=[O:12].[K+:13].[K+:13] | 1 |
IC1=CC=C2C=CNC2=C1>>IC1=CC=C2CCNC2=C1 | 5 |
C(C)N1CCC(CC1)N.N1(N=NC2=C1C=CC=C2)OC(C2=CC(=C(C=C2)N)OC)=O>>NC1=C(C=C(C(=O)NC2CCN(CC2)CC)C=C1)OC | 5 |
[CH3:1][N:2]1[CH2:8][C:6](=[O:7])[NH:5][C:3]1=[O:4].C(O)(=O)C.BrBr.[CH2:15]([O:17][P:18]([O:22]CC)[O:19][CH2:20][CH3:21])[CH3:16]>C(OCC)C>[CH2:15]([O:17][P:18]([CH:8]1[C:6](=[O:7])[NH:5][C:3](=[O:4])[N:2]1[CH3:1])(=[O:22])[O:19][CH2:20][CH3:21])[CH3:16] | 1 |
O([C:8]([N:10]1[CH2:14][CH2:13][CH2:12][C:11]1=[O:15])=[O:9])C1C=CC=CC=1.[CH3:16][O:17][C:18]1[CH:23]=[CH:22][C:21]([NH:24][CH2:25][CH2:26][NH2:27])=[CH:20][CH:19]=1>C1(C)C=CC=CC=1.C(OCC)(=O)C>[CH3:16][O:17][C:18]1[CH:23]=[CH:22][C:21]([NH:24][CH2:25][CH2:26][NH:27][C:8]([N:10]2[CH2:14][CH2:13][CH2:12][C:11]2=[O:15])=[... | 1 |
ClC=1C(=C(C(=CC1)N1N=NN=C1)C=1C=CC(=NC1)C(CC1=CC=C(C=C1)F)N1N=CC(=C1)C1=CN=NN1C(F)F)F>N(C)(C)C=O.ClN1C(CCC1=O)=O>ClC1=C(N=NN1C(F)F)C=1C=NN(C1)C(CC1=CC=C(C=C1)F)C1=NC=C(C=C1)C1=C(C(=CC=C1N1N=NN=C1)Cl)F.ClC=1N=NN(C1C=1C=NN(C1)C(CC1=CC=C(C=C1)F)C1=NC=C(C=C1)C1=C(C(=CC=C1N1N=NN=C1)Cl)F)C(F)F | 3 |
ClC1=C(C(=CC=C1)Cl)C(C(=O)OCC)=O>>ClC1=C(C(=CC=C1)Cl)C(C(=O)O)=O | 5 |
N1(C)C(=O)N(C)C=2N=CN(C2C1=O)CC(=O)O.COC1=CC=C(COC2=C(C=CC=C2)C2=CC=C(N=N2)N)C=C1>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>CN1C(N(C=2N=CN(C2C1=O)CC(=O)NC=1N=NC(=CC1)C1=C(C=CC=C1)OCC1=CC=C(C=C1)OC)C)=O | 3 |
C(C)C1N(CCN(C1)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC(C)(C)C>>NC1=CC=C(C=C1)N1CC(N(CC1)C(=O)OC(C)(C)C)CC | 5 |
[C:1](Cl)(Cl)=[O:2].[NH2:5][C:6]1[CH:7]=[CH:8][C:9]2[N:15]([CH3:16])[C:14](=[O:17])[C@H:13]([CH3:18])[N:12]=[C:11]([C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=3[F:25])[C:10]=2[C:26]=1[Cl:27].C(N(CC)CC)C.[NH2:35][CH2:36][CH2:37][OH:38]>ClCCCl>[Cl:27][C:26]1[C:10]2[C:11]([C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=3[F:25... | 1 |
[NH2:1][C:2]1[C:7]([C:8]([OH:10])=O)=[CH:6][N:5]=[CH:4][C:3]=1[CH3:11].[CH3:12][NH2:13].[CH3:14][C@H:15]1[CH2:20][CH2:19][CH2:18][N:17]([CH2:21][CH2:22][CH2:23][O:24][C:25]2[CH:32]=[CH:31][C:28]([CH:29]=O)=[CH:27][CH:26]=2)[CH2:16]1>>[CH3:12][N:13]1[C:8](=[O:10])[C:7]2[CH:6]=[N:5][CH:4]=[C:3]([CH3:11])[C:2]=2[N:1]=[C:2... | 1 |
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