smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClC1=C(C=C(C=C1)C1=CC=C(C=C1)Cl)CC(=O)O>ClS(Cl)=O>ClC1=C(C=C(C=C1)C1=CC=C(C=C1)Cl)CC(=O)Cl | 3 |
CC(C)=O.OS(O)(=O)=O.O=[Cr](=O)=O.[C:14]([C@:16]12[CH2:24][CH2:23][C@@H:22]3[C@:25]4([CH3:34])[C:30]([CH2:31][CH2:32][C@H:21]3[C@@H:20]1[CH2:19][CH2:18][C@@H:17]2[OH:35])=[CH:29][C:28](=[O:33])[CH2:27][CH2:26]4)#[CH:15]>CC(C)=O>[C:14]([C@:16]12[CH2:24][CH2:23][C@@H:22]3[C@:25]4([CH3:34])[C:30]([CH2:31][CH2:32][C@H:21]3[... | 1 |
Cl.COC([C@H](N)C(C)(C)S)=O>>CC1([C@@H](NCCS1)C(=O)OC)C | 5 |
C[O:2][C:3](=[O:30])[C:4]([NH:7][C:8]1[CH:13]=[CH:12][CH:11]=[C:10]([CH:14]2[C:23]([CH3:25])([CH3:24])[CH2:22][C:21]3[C:16](=[CH:17][CH:18]=[C:19]([C:26]([F:29])([F:28])[F:27])[CH:20]=3)[NH:15]2)[CH:9]=1)([CH3:6])[CH3:5].Cl>O1CCCC1.[OH-].[Li+].O>[CH3:24][C:23]1([CH3:25])[CH2:22][C:21]2[C:16](=[CH:17][CH:18]=[C:19]([C:2... | 1 |
I[C:2]1[C:10]2[C:5](=[CH:6][CH:7]=[C:8]([NH:11][C:12]([CH:14]3[C:23]4[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=4)[CH2:17][CH2:16][CH2:15]3)=[O:13])[CH:9]=2)[NH:4][N:3]=1.[CH3:24][N:25]1[CH2:30][CH2:29][N:28]([C:31]2[CH:36]=[CH:35][C:34](B3OC(C)(C)C(C)(C)O3)=[CH:33][CH:32]=2)[CH2:27][CH2:26]1.C([O-])([O-])=O.[Na+].[Na+]>CCO... | 2 |
[CH3:1][CH2:2][O:3][C:4]([C@@H:6]([NH:15][C@H:16]([C:18]([N:20]1[C@H:27]([C:28]([OH:30])=[O:29])[CH2:26][C@H:25]2[C@@H:21]1[CH2:22][CH2:23][CH2:24]2)=[O:19])[CH3:17])[CH2:7][CH2:8][C:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=1)=[O:5].CC(=O)CC>C(N(CC)CC)C>[CH3:1][CH2:2][O:3][C:4]([C@@H:6]([NH:15][C@H:16]([C:18]([N:20]1[C... | 2 |
C(C)SC1=CC=CC(=N1)C=1SC2=C(C(N1)=O)C=CC=C2>>C(C)S(=O)C1=CC=CC(=N1)C=1SC2=C(C(N1)=O)C=CC=C2 | 5 |
C[Si]([N-][Si](C)(C)C)(C)C.[Na+].[Br-].[CH2:12]([P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[CH2:13][CH2:14][CH2:15][CH2:16][CH3:17].[I:37][C:38]1[CH:39]=[C:40]([CH:56]=[C:57]([C:61]([O:63][CH3:64])=[O:62])[C:58]=1[O:59][CH3:60])[C:41]([C:43]1[CH:48]=[C:47]([C:49]([O:51][CH3:52])=[O:50])[C:46]([O:53][CH3:54])=[C:45]([I:5... | 1 |
ClC1=CC=C(C=C1)O>CCO[H].[OH-].[Na+].[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC.BrCCBr>BrCCOC1=CC=C(C=C1)Cl | 3 |
C(#N)CCC12CN(CC(CC1)N2C(=O)OC(C)(C)C)C=2C1=C(N=C(N2)OC[C@H]2N(CCC2)C)C(=C(N=C1)C1=CC(=CC2=CC=CC=C12)O)F>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.FC(C(=O)O)(F)F.FC1=C(N=CC2=C1N=C(N=C2N2CC1(CCC(C2)N1)CCC#N)OC[C@H]1N(CCC1)C)C1=CC(=CC2=CC=CC=C12)O | 3 |
[CH2:1]([N:8]([CH:13]([C:19]([O:21][CH2:22][CH3:23])=[O:20])[C:14]([O:16][CH2:17][CH3:18])=[O:15])[C:9](=[O:12])[CH2:10]Cl)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(CC)CC)C.C1C=CC=CC=1.Cl>O>[CH2:1]([N:8]1[C:9](=[O:12])[CH2:10][C:13]1([C:19]([O:21][CH2:22][CH3:23])=[O:20])[C:14]([O:16][CH2:17][CH3:18])=[O:15])[C:2]1[... | 1 |
C1(C=CC(N1)=O)=O.C1=CC=CC=CC1>C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>C1(NC([C@@H]2[C@H]3[C@H]4[C@@H]([C@@H]([C@H]12)C=C3)C4)=O)=O | 3 |
[N+](=O)([O-])C=1C=C(C=O)C=CC1.CC(C(=O)N(CC(C)C)CC1=CC2=C(OCCCO2)C(=C1)Cl)CN>ClCCl.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>CC(C(=O)N(CC(C)C)CC1=CC2=C(OCCCO2)C(=C1)Cl)CNCC1=C(C=CC=C1)[N+](=O)[O-] | 3 |
BrC=1C=NC(=NC1)OC.C[Si](C)(C)CC>[Cu]I.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].CCN(CC)CC.C(C)(=O)OCC>COC1=NC=C(C=N1)C#C[Si](C)(C)C | 3 |
[C:1]([C:3]1[C:4]([N:16]2[CH2:21][CH2:20][CH:19]([C:22]([OH:24])=O)[CH2:18][CH2:17]2)=[N:5][C:6]([O:14][CH3:15])=[C:7]([C:9]([O:11][CH2:12][CH3:13])=[O:10])[CH:8]=1)#[N:2].[F:25][C:26]1[CH:31]=[CH:30][C:29]([CH2:32][S:33]([NH2:36])(=[O:35])=[O:34])=[CH:28][CH:27]=1>>[CH2:12]([O:11][C:9](=[O:10])[C:7]1[CH:8]=[C:3]([C:1]... | 2 |
CC1(C(=O)OC(C1)=O)C.O[C@@H]1C([C@@H]2CC[C@]3([C@@]4(CC[C@@]5([C@@H]([C@H]4CC[C@@H]3[C@]2(CC1)C)[C@@H](CC5)C5(CC5)C)C(=O)N5CCC(CC5)OCCOC)C)C)(C)C>>COCCOC1CCN(CC1)C(=O)[C@]12[C@@H]([C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC1)C)C)(C)C)OC(CC(C(=O)O)(C)C)=O)C)[C@@H](CC2)C2(CC2)C | 5 |
[NH2:1][C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[CH:7][CH:8]=[N:9]2)=[CH:4][CH:3]=1.[F:12][C:13]1[CH:18]=[CH:17][C:16]([C:19]2[CH:27]=[CH:26][C:22]([C:23](O)=[O:24])=[C:21]([CH2:28][O:29][CH3:30])[N:20]=2)=[CH:15][CH:14]=1>>[F:12][C:13]1[CH:18]=[CH:17][C:16]([C:19]2[CH:27]=[CH:26][C:22]([C:23]([NH:1][C:2]3[CH:11]=[C:10]4[C:5]... | 1 |
[Br:1][C:2]1[CH:3]=[N:4][CH:5]=[C:6](B2OC(C)(C)C(C)(C)O2)[CH:7]=1.Cl.N[C@@H]1CCCC[C@H]1O.C[Si]([N-][Si](C)(C)C)(C)C.[Na+].[C:36]([O:40][C:41]([N:43]1[CH2:46][CH:45](I)[CH2:44]1)=[O:42])([CH3:39])([CH3:38])[CH3:37]>CC(O)C>[C:36]([O:40][C:41]([N:43]1[CH2:46][CH:45]([C:6]2[CH:5]=[N:4][CH:3]=[C:2]([Br:1])[CH:7]=2)[CH2:44]1... | 2 |
C(C)(C)(C)OC(=O)NCCN1C(=NC=C1)C(=O)OCC>N(C)(C)C=O.ClCCl.BrN1C(CCC1=O)=O>BrC=1N=C(N(C1)CCNC(=O)OC(C)(C)C)C(=O)OCC | 3 |
[C:1]([C:3]1[CH:17]=[CH:16][C:6]([CH2:7][N:8]2[C:12]([CH2:13][CH2:14][NH2:15])=[CH:11][N:10]=[CH:9]2)=[CH:5][CH:4]=1)#[N:2].[C:18]1([C:24]2[CH:32]=[CH:31][C:27]([C:28](O)=[O:29])=[CH:26][CH:25]=2)[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.ON1C(=O)C2C=CC=CC=2N=N1.C(N(CC)CC)C.Cl.CN(C)CCCN=C=NCC.C(Cl)CCl>CN(C=O)C>[C:1]([C:3]... | 1 |
[Br-].C[Mg+].C(C)OC(C1=CC=C(C=C1)SC(CC1=CC(=CC=C1)C=1C=C(C=C2C=CC=NC12)C(C)(C)S(=O)(=O)C)C1=CC=C(C=C1)S(=O)(=O)C)=O>C1CCCO1.[Cl-].[NH4+].[Cl-].[Ce+3].[Cl-].[Cl-]>CS(=O)(=O)C(C)(C)C=1C=C2C=CC=NC2=C(C1)C=1C=C(C=CC1)CC(C1=CC=C(C=C1)S(=O)(=O)C)SC1=CC=C(C=C1)C(C)(C)O | 3 |
[C:1]([O:9][CH:10]1[CH:17]2[CH:13]([C:14](=[O:18])[NH:15][CH2:16]2)[CH2:12][CH2:11]1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:19]([O:27][CH:28]1[CH:35]2[CH:31]([NH:32][C:33](=[O:36])[CH2:34]2)[CH2:30][CH2:29]1)(=[O:26])[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.[O-]P([O-])([O-])=O.[K+].[K+].[K+].[Cl:45][... | 1 |
C(C)(=O)SCC=1C=C2C(=NC1)S(C(=C2)Cl)=S.OCC=1C=C2C(=NC1)SC=C2>>C(C)(=O)SCC=1C=C2C(=NC1)SC=C2 | 5 |
F[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[CH:8]1[CH2:13][CH2:12][CH2:11][N:10]([C:14]([C:16]2[CH:21]=[CH:20][N:19]=[C:18]([N:22]([CH3:24])[CH3:23])[CH:17]=2)=[O:15])[CH2:9]1.Cl.[CH3:26]C1C=C(C2CCCNC2)C=CC=1.CN(C)C1C=C(C=CN=1)C(O)=O>>[CH3:23][N:22]([CH3:24])[C:18]1[CH:17]=[C:16]([C:14]([N:10]2[CH2:11][CH2:12][CH2:13][CH:... | 2 |
COC(CC1=CC2=CC=C(C=C2C(=C1C)C1=CC=C(C=C1)S(NCC1=CC=C(C=C1)OC)(=O)=O)F)=O>O.C1CCCO1.CCCCCC.O[Li].O>FC=1C=C2C(=C(C(=CC2=CC1)CC(=O)O)C)C1=CC=C(C=C1)S(NCC1=CC=C(C=C1)OC)(=O)=O | 3 |
CI.C1(=CC=CC=C1)S(=O)(=O)C1=CC=C(CNC(=O)C=2C=C3C(=NC2)NN=C3)C=C1>>CN1N=CC=2C1=NC=C(C2)C(=O)NCC2=CC=C(C=C2)S(=O)(=O)C2=CC=CC=C2 | 5 |
[NH2:1][C@@H:2]1[CH2:6][CH2:5][N:4]([CH2:7][CH2:8][CH2:9][O:10][C:11]2[CH:16]=[CH:15][C:14]([C:17]3[CH:22]=[CH:21][C:20]([C:23]#[N:24])=[CH:19][CH:18]=3)=[CH:13][CH:12]=2)[CH2:3]1.N1(N[C:31](=[O:37])[O:32][C:33]([CH3:36])([CH3:35])[CH3:34])CCCC1>>[C:23]([C:20]1[CH:19]=[CH:18][C:17]([C:14]2[CH:15]=[CH:16][C:11]([O:10][C... | 1 |
[Si](C)(C)(C(C)(C)C)OCC[C@@H](C1=CC=CC=C1)NC=1OC(C(S(N1)(=O)=O)C=1C=C(C=CC1)C)(C)C>CO[H].Cl>CC1(C(S(N=C(O1)N[C@@H](CCO)C1=CC=CC=C1)(=O)=O)C=1C=C(C=CC1)C)C | 3 |
C(#N)CC(=O)OCC.C1(CC1)C=O>>C(#N)C(C(=O)OCC)=CC1CC1 | 5 |
O[CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1CO.N1C=CC=CC=1.S(Cl)([Cl:25])=O.[CH2:27]([Cl:29])Cl>C1(C)C=CC=CC=1>[Cl:25][CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[CH2:27][Cl:29] | 1 |
CC1=CN=CN1CCCN.N(=C=S)C=1SC(=CC1C(=O)OC)CC1=CC=CC=C1>>C(C1=CC=CC=C1)C1=CC2=C(NC(N(C2=O)CCCN2C=NC=C2C)=S)S1 | 3 |
[NH:1]1[CH2:5][CH2:4][CH2:3][C@H:2]1[C:6]1[NH:7][C:8]([C:11]2[CH:24]=[C:23]3[O:25][CH2:26][C:20]4[C:21]5[C:22]3=[C:13]([CH2:14][O:15][C:16]=5[CH:17]=[C:18]([C:27]3[NH:31][C:30]([C@@H:32]5[CH2:36][CH2:35][CH2:34][N:33]5C(OC(C)(C)C)=O)=[N:29][CH:28]=3)[CH:19]=4)[CH:12]=2)=[CH:9][N:10]=1.N1CCC[C@H]1C1NC(C2C=C3COC4C5=C(C=C... | 1 |
O[C@@H]1CN(CC[C@H]1N1C(OCC1)=C)C(=O)OC(C)(C)C>>OC(=O)C(F)(F)F.O[C@@H]1CNCC[C@H]1N1C(OCC1)=O | 5 |
C(C)OC(=O)C=1N(C=C(N1)C#N)COCC[Si](C)(C)C>CCO[H].[OH-].[K+]>[K+].C(#N)C=1N=C(N(C1)COCC[Si](C)(C)C)C(=O)[O-] | 3 |
C(C)(C)(C)OC(=O)N1C[C@H](CC1)CO>>C(=O)[C@@H]1CN(CC1)C(=O)OC(C)(C)C | 5 |
[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6]([CH2:7][C:8]([CH3:15])([CH3:14])[NH:9][CH:10]2[CH3:13])=[CH:5][C:4]=1[OH:16].[K].[CH2:18](Br)[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.O>CC(C)=O.[I-].C([N+](CCCC)(CCCC)CCCC)CCC>[CH2:18]([O:16][C:4]1[CH:5]=[C:6]2[C:11](=[CH:12][C:3]=1[O:2][CH3:1])[C:10]([CH3:13])=[N:9][C:8]([C... | 1 |
C(C)(C)N=C=O.FC(C1=CC=C(C=C1)/C=C/C=1OC=C(N1)COC1=CC=C(C=C1)CCCCN1C(=NC=C1)CCO)(F)F>ClCCl.[H-].[Na+]>C(C)(C)NC(OCCC=1N(C=CN1)CCCCC1=CC=C(C=C1)OCC=1N=C(OC1)\C=C\C1=CC=C(C=C1)C(F)(F)F)=O | 3 |
C(CC)(=O)NN.BrC1=CC(=C(C(=O)O)C(=C1)OC)OC>N(C)(C)C=O.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>BrC1=CC(=C(C(=O)NNC(CC)=O)C(=C1)OC)OC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NC(COC1=CC=C(C#N)C=C1)(C)C>ClCCl.CCN(CC)CC>C(#N)C1=CC=C(OCC(C)(C)NC(OC(C)(C)C)=O)C=C1 | 3 |
[Br:1][C:2]1[S:3][C:4]([C:13](=[O:24])[C:14]2[CH:19]=[CH:18][C:17](I)=[C:16]([N+:21]([O-:23])=[O:22])[CH:15]=2)=[CH:5][C:6]=1[CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9].[C:25]([C:27]1[CH:42]=[CH:41][C:30]([C:31]([O:33][CH2:34][C:35]2[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=2)=[O:32])=[CH:29][CH:28]=1)#[CH:26].C([O-])([O-])... | 1 |
[Mg].II.[CH3:4][N:5]([CH3:12])[CH2:6][CH2:7][O:8][CH2:9][CH2:10][OH:11].C1C2NC3C(=CC=CC=3)SC=2C=CC=1.[C:27](OC)(=[O:31])[C:28]([CH3:30])=[CH2:29]>CO>[C:27]([O:11][CH2:10][CH2:9][O:8][CH2:7][CH2:6][N:5]([CH3:12])[CH3:4])(=[O:31])[C:28]([CH3:30])=[CH2:29] | 1 |
C(C)(=O)Cl.BrC1=CC(=C(N)C(=C1)I)[N+](=O)[O-]>>BrC1=CC(=C(C(=C1)[N+](=O)[O-])NC(C)=O)I | 5 |
BrC=1C=CC2=C(SC(=C2)C2=CCC(CC2)=O)C1>O.CO[H].[HH].[Pd].O1CCOCC1>S1C2=C(C=C1C1CCC(CC1)=O)C=CC=C2 | 3 |
[CH2:1]([O:8][C:9]1[C:10]([F:27])=[C:11]([F:26])[C:12]([NH:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=2[F:25])=[C:13]([CH:17]=1)[C:14]([OH:16])=[O:15])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH:28]1[CH:33]=[CH:32][C:31]([CH2:34]Br)=[CH:30][CH:29]=1.C(Cl)C1C=CC=CC=1.C([O-])([O-])=O.[Na+].[Na+].C([O-])([O-])=O.[K+]... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:10]=[N:11][CH:12]=[CH:13][CH:14]=2)=[C:5]([CH3:15])[CH:4]=1.Cl>C(O)C.C(O)(=O)C.O=[Pt]=O.[Rh]>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[CH2:14][CH2:13][CH2:12][NH:11][CH2:10]2)=[C:5]([CH3:15])[CH:4]=1 | 2 |
ClC(=O)OC1=CC=CC=C1.FC(OC1=C(C(=N)NO)C=CC(=C1)OC(CC)C1=C(N=C(S1)C1=CC=C(C=C1)C(F)(F)F)C)F>>FC(OC1=C(C=CC(=C1)OC(CC)C1=C(N=C(S1)C1=CC=C(C=C1)C(F)(F)F)C)C1=NOC(N1)=O)F | 5 |
C(C1=CC=CC=C1)N.C(C=C)(=O)OC>CO[H]>COC(=O)CCN(CCC(=O)OC)CC1=CC=CC=C1 | 3 |
Br[C:2]1[CH:10]=[C:9]([C:11]([C:14]#[N:15])([CH3:13])[CH3:12])[CH:8]=[C:7]([F:16])[C:3]=1[C:4]([NH2:6])=[O:5].[CH2:17](O/C=C/B1OC(C)(C)C(C)(C)O1)[CH3:18].C([O-])([O-])=O.[K+].[K+].C1(P(C2CCCCC2)C2CCCCC2)CCCCC1>O1CCOCC1.O.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd]>[F:16][C:7]1[C... | 2 |
[NH2:1][C:2]1[CH:7]=[C:6]([Br:8])[CH:5]=[CH:4][C:3]=1[C:9]([C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)=O.[NH2:17][CH2:18][C:19](OCC)=[O:20]>N1C=CC=CC=1>[Br:8][C:6]1[CH:5]=[CH:4][C:3]2=[C:2]([CH:7]=1)[NH:1][C:19](=[O:20])[CH2:18][N:17]=[C:9]2[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1 | 1 |
CC(=CCOC1=CC=C(OCC(C)N)C=C1)C>C(C)OCC.c1ccncc1.ClC(=O)OCC>CC(=CCOC1=CC=C(OCC(C)NC(OCC)=O)C=C1)C | 3 |
I[Si](C)(C)C.ClC=1C(=NC(=NC1)N[C@H]1C[C@H](CCC1)NC(OCC1=CC=CC=C1)=O)C1C(=NC2=CC=CC=C12)O>CC#N.CO[H].C([O-])([O-])=O.[K+].[K+].CC1OCCC1>N[C@@H]1C[C@@H](CCC1)NC1=NC=C(C(=N1)C1C(=NC2=CC=CC=C12)O)Cl | 3 |
Cl.C(C)(C)(C)OC([C@H](N)C)=O.ClC=1C=C2C(=C(C(C3(CCOCC3)C2=CC1)=O)C(=O)OCC)O>O1CCOCC1.C(C)(C)N(C(C)C)CC>ClC=1C=C2C(=C(C(C3(CCOCC3)C2=CC1)=O)C(=O)N[C@H](C)C(=O)OC(C)(C)C)O | 3 |
[CH2:1]([N:3]1[C:7]2=[N:8][C:9]([CH2:21][O:22][CH3:23])=[C:10]([CH2:19][OH:20])[C:11]([C:12]3[CH:13]=[N:14][CH:15]=[C:16]([CH3:18])[CH:17]=3)=[C:6]2[CH:5]=[N:4]1)[CH3:2].[OH-].[Na+].S([O-])([O-])(=O)=O.Br[CH2:32][C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34]>O.C1(C)C=CC=CC=1>[CH2:1]([N:3]1[C:7]2=[N:8][C:9]([CH... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([OH:8])=[C:4]([CH3:9])[CH:3]=1.Br[C:11]1[CH:20]=[CH:19][C:18]2[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH:12]=1>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][C:11]2[CH:20]=[CH:19][C:18]3[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=3)[CH:12]=2)=[C:4]([CH3:9])[CH:3]=1 | 1 |
[CH2:1]([N:8]([CH2:12][Si](C)(C)C)[CH2:9]OC)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[F:17][C:18]([F:34])([F:33])[O:19][C:20]1[CH:25]=[CH:24][C:23]([N:26]2[CH2:31][CH2:30][CH:29]=[CH:28][C:27]2=[O:32])=[CH:22][CH:21]=1.FC(F)(F)C(O)=O>C(Cl)Cl>[CH2:1]([N:8]1[CH2:9][CH:29]2[CH:28]([C:27](=[O:32])[N:26]([C:23]3[CH:22]=[CH:... | 1 |
CC1=C(C=C(C=C1)[N+](=O)[O-])C=1C=NC(=C(C#N)C1)C(=C)C>CO[H].[HH].[Pd]>NC=1C=CC(=C(C1)C=1C=NC(=C(C#N)C1)C(C)C)C | 3 |
NC1=NNC=C1C(=O)C=1SC=CC1.ClC1=C(C=C(C=C1)C(C=CN(C)C)=O)N(C(C)=O)C>C(C)(=O)O>ClC1=C(C=C(C=C1)C1=CC=NC=2N1N=CC2C(=O)C=2SC=CC2)N(C(C)=O)C | 3 |
ClC1=NC=CC=N1.C(C)OC(CC1C2=C(B(O1)O)C=C(C=C2C)O)=O>>OB1OC(C2=C1C=C(C=C2C)OC2=NC=CC=N2)CC(=O)O | 5 |
[C:1]([N:3]=[C:4]1[N:19]([CH3:20])[C:7]2[CH:8]=[N:9][C:10]3[CH:11]=[CH:12][C:13](B(O)O)=[CH:14][C:15]=3[C:6]=2[N:5]1[C:21]1[CH:26]=[CH:25][C:24]([C:27]([C:30]#[N:31])([CH3:29])[CH3:28])=[CH:23][CH:22]=1)#[N:2].Br[C:33]1[CH:34]=[C:35]([NH:41][S:42]([C:45]2[CH:50]=[CH:49][CH:48]=[CH:47][CH:46]=2)(=[O:44])=[O:43])[C:36]([... | 1 |
[CH2:1]([Li])CCC.[CH2:6]([N:9]([CH2:32][CH2:33][CH3:34])[C:10]1[CH:11]=[C:12]([CH:30]=O)[C:13](=[O:29])[N:14]2[C:19]=1[CH:18]=[CH:17][CH:16]=[C:15]2[C:20]1[C:25]([CH3:26])=[CH:24][C:23]([CH3:27])=[CH:22][C:21]=1[CH3:28])[CH2:7][CH3:8]>[Br-].C[P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.O1CCCC1>[CH2:32]([N:9]([CH2:6][CH2:7... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:31]=[CH:32][C:33]=1[O:34][CH3:35])[CH2:6][CH:7]1[C:16]2[C:11](=[C:12]([O:18][CH3:19])[CH:13]=[CH:14][C:15]=2[OH:17])[CH2:10][CH2:9][N:8]1[CH2:20][C:21]([NH:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][N:26]=1)=[O:22].[CH2:36](Br)[CH:37]=[CH2:38]>>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH... | 1 |
C(C1=CC=CC=C1)OC=1C=2N(C=C(C1)CO)C(=C(N2)C)C(=O)OCC>>OC=1C=2N(C=C(C1)CO)C(=C(N2)C)C(=O)OCC | 5 |
C([O:4][C@H:5]([CH2:10]Br)[CH2:6][C:7]([OH:9])=[O:8])(=O)C.[OH-].[Ca+2:13].[OH-]>O>[Ca+2:13].[O:4]1[CH2:10][C@@H:5]1[CH2:6][C:7]([O-:9])=[O:8].[O:4]1[CH2:10][C@@H:5]1[CH2:6][C:7]([O-:9])=[O:8] | 1 |
COC(=O)C=1N(S(C2=C(C1OS(=O)(=O)C(F)(F)F)C=CC=C2)(=O)=O)C2=C(C=CC=C2)C(F)(F)F.BrC=1C=C(C2=C(OCO2)C1)CC>C1CCCO1.[Br-].[Zn+2].[Br-].C(CCC)[Li].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>BrC=1C=C(C=C(C1)CCO)O | 3 |
ClC=1C=C(C=NC1)B(O)O.BrC1=CC=C2OC3CCCCC3C3(C2=C1)N=C(OC3)N>>ClC=1C=C(C=NC1)C1=CC=C2OC3CCCCC3C3(C2=C1)N=C(OC3)N | 5 |
Br[C:2]1[C:7]([CH3:8])=[CH:6][CH:5]=[CH:4][N:3]=1.[N+:9]([C:12]1[CH:13]=[C:14](B(O)O)[CH:15]=[CH:16][CH:17]=1)([O-:11])=[O:10].C(=O)([O-])[O-].[Na+].[Na+]>COCCOC.ClCCl.[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C... | 1 |
C(C)OC(=O)C=1C=CC(=NC1)N1CCC(CC1)N>>C(C)OC(=O)C=1C=CC(=NC1)N1CCC(CC1)NC(=O)N1C=NC=C1 | 5 |
CI.C(C)(C)(C)OC(=O)N[C@H]1CC[C@H](CC1)C(=O)O>>CC(C)(C)OC(=O)N([C@H]1CC[C@H](CC1)C(=O)O)C | 5 |
CC1(C)C(C)(C)OB([C:9]2[CH:14]=[CH:13][C:12]([NH:15][C:16](=[O:22])[O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[CH:11][CH:10]=2)O1.I[C:25]1[C:33]2[C:28](=[N:29][CH:30]=[N:31][C:32]=2[NH2:34])[N:27]([C@H:35]2[CH2:40][CH2:39][C@@H:38]([N:41]3[CH2:46][CH2:45][N:44]([CH3:47])[CH2:43][CH2:42]3)[CH2:37][CH2:36]2)[N:26]=1.O.C(=O... | 1 |
C[O:2][C:3](=[O:25])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([C:10]2[N:11]=[C:12](Cl)[C:13]3[N:14]([C:16](=[O:23])[N:17]([C:19]([CH3:22])([CH3:21])[CH3:20])[N:18]=3)[CH:15]=2)[CH:5]=1.[CH:26]([NH2:29])([CH3:28])[CH3:27]>C1COCC1.CCOC(C)=O>[C:19]([N:17]1[C:16](=[O:23])[N:14]2[CH:15]=[C:10]([C:6]3[CH:5]=[C:4]([CH:9]=[CH:8][CH:7]=3... | 1 |
C(OC([NH:8][CH:9]1[CH2:14][CH2:13][N:12]([C:15]([O:17][CH2:18][C:19]2[CH:24]=[C:23]([Cl:25])[CH:22]=[C:21]([Cl:26])[CH:20]=2)=[O:16])[CH2:11][CH2:10]1)=O)(C)(C)C.Cl.O1CCOCC1>C(Cl)Cl>[NH2:8][CH:9]1[CH2:10][CH2:11][N:12]([C:15]([O:17][CH2:18][C:19]2[CH:24]=[C:23]([Cl:25])[CH:22]=[C:21]([Cl:26])[CH:20]=2)=[O:16])[CH2:13][... | 1 |
COC(C1=CC(=C(C(=C1)C)Br)SCC1=C(C(=CC=C1)Cl)O)=O>N(C)(C)C=O.[H-].[Na+]>COC(=O)C=1C=C(C2=C(SCC3=C(O2)C(=CC=C3)Cl)C1)C | 3 |
C(C)(C)(C)N1CC(OCC1)CO>>C(C)(C)(C)N1CC(OCC1)C=O | 5 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:15]=[CH:16][C:17]=1[OH:18])[C:5]([NH:7][CH:8]([CH2:12][CH2:13][CH3:14])[CH2:9][CH2:10][CH3:11])=[O:6].CO[C:21](OC)(OC)[CH2:22][Cl:23]>>[CH2:9]([CH:8]([NH:7][C:5]([C:4]1[CH:15]=[CH:16][C:17]2[O:18][C:21]([CH2:22][Cl:23])=[N:1][C:2]=2[CH:3]=1)=[O:6])[CH2:12][CH2:13][CH3:14])[CH2:10][CH3:11] | 1 |
C[C@@H]1N(CCC1)C(=O)C=1N=C(SC1)C(=O)OCC>CC(C)(C)[O-].[K+].O.C1CCCO1>C[C@@H]1N(CCC1)C(=O)C=1N=C(SC1)C(=O)[O-].[K+] | 3 |
NC1=NC=CC=C1.O1CCC2=C1C=CC(=C2)C=2SC=C(N2)C(=O)O>>O1CCC2=C1C=CC(=C2)C=2SC=C(N2)C(=O)NC2=NC=CC=C2 | 5 |
[C:1]([C:3]1[O:10][C:9]2[CH:8]=[C:7]([C:11]([OH:13])=O)[NH:6][C:5]=2[CH:4]=1)#[N:2].Cl.[NH2:15][C@@H:16]([CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)[C:17]([N:19]1[CH2:22][CH:21]([OH:23])[CH2:20]1)=[O:18]>>[CH2:24]([C@H:16]([NH:15][C:11]([C:7]1[NH:6][C:5]2[CH:4]=[C:3]([C:1]#[N:2])[O:10][C:9]=2[CH:8]=1)=[O:13... | 1 |
C(C1=CC=CC=C1)NC.O.C(C=O)(=O)O.CC1(OB(OC1(C)C)C=1CCOCC1)C>CC#N>C(C1=CC=CC=C1)N(C(C(=O)O)C=1CCOCC1)C | 3 |
[Br:1][C:2]1[CH:28]=[N:27][C:5]2[N:6]=[C:7]([N:13]3[CH2:17][CH2:16][C@@H:15]([N:18](C)[C:19](=O)OC(C)(C)C)[CH2:14]3)[C:8]3[N:9]([CH:10]=[N:11][N:12]=3)[C:4]=2[CH:3]=1.C(O)(C(F)(F)F)=O>C(Cl)Cl>[Br:1][C:2]1[CH:28]=[N:27][C:5]2[N:6]=[C:7]([N:13]3[CH2:17][CH2:16][C@@H:15]([NH:18][CH3:19])[CH2:14]3)[C:8]3[N:9]([CH:10]=[N:11... | 2 |
BrC=1N=C(N2C1C(=NC=C2)Cl)[C@H]2CN(CCC2)C(=O)OCC2=CC=CC=C2>C(C)(=O)OCC.N.C(C)(C)O>NC=1C=2N(C=CN1)C(=NC2Br)[C@H]2CN(CCC2)C(=O)OCC2=CC=CC=C2 | 3 |
[Cl:1][C:2]1[CH:10]=[CH:9][C:8]2[N:7]([CH2:11][C:12]([C:15]3[CH:20]=[CH:19][C:18]([F:21])=[CH:17][CH:16]=3)(O)[CH3:13])[C:6]3[CH2:22][CH2:23][N:24]([CH3:27])[CH2:25][CH2:26][C:5]=3[C:4]=2[CH:3]=1.OS(O)(=O)=O.[OH-].[K+]>O>[Cl:1][C:2]1[CH:10]=[CH:9][C:8]2[N:7](/[CH:11]=[C:12](/[C:15]3[CH:20]=[CH:19][C:18]([F:21])=[CH:17]... | 1 |
ClCC(=O)NC1=CC(=CC(=C1)F)NC1C(NC(CC1)=O)=O.C(C)C=1C=C(C=CC1CCCN1CCNCC1)N1C(N(C(C1(C)C)=O)C1=CC(=C(C#N)C=C1)C(F)(F)F)=S>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>Cl.C(#N)C1=C(C=C(C=C1)N1C(N(C(C1=O)(C)C)C1=CC(=C(C=C1)CCCN1CCN(CC1)CC(=O)NC1=CC(=CC(=C1)F)NC1C(NC(CC1)=O)=O)CC)=S)C(F)(F)F | 3 |
C(C)OC(OCC)OCC.O[C@@H]1[C@@H]2[C@]3(CCC(C=C3CC[C@H]2[C@@H]2CC[C@H](CC)[C@]2(C1)C)=O)C>>O[C@@H]1[C@@H]2[C@]3(CCC(=CC3=CC[C@H]2[C@@H]2CC[C@H](C(C)=O)[C@]2(C1)C)OCC)C | 5 |
N(=O)OS(O)(=O)=O.BrC1=CC(=C(C(=O)N)C(=C1)C)OC>>BrC1=CC(=C(C(=O)O)C(=C1)C)OC | 5 |
C(C)(C)(C)OC(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@H](C(=O)NCC1=CC=C(C=C1)I)CCC(=O)OC>ClCCl.C(=O)(C(F)(F)F)O>N[C@@H](CCC(=O)OC)C(=O)N[C@H](C(=O)NCC1=CC=C(C=C1)I)CCC(=O)OC | 3 |
C(C1=CC=CC=C1)NC1=NC2=C(N1CC(=O)OC(C)(C)C)C=CC=C2>ClCCl.C(=O)(C(F)(F)F)O>C(C1=CC=CC=C1)NC1=NC2=C(N1CC(=O)O)C=CC=C2 | 3 |
C(C)(C)(C)C1OCCC(C1)O>>C(C)(C)(C)C1OCCC(C1)=O | 5 |
N[C:2]1[C:7]([C:8]([O:10][CH2:11][CH3:12])=[O:9])=[C:6]([C:13]([O:15][CH2:16][CH3:17])=[O:14])[CH:5]=[C:4]([CH3:18])[N:3]=1.N([O-])=[O:20].[Na+]>Cl.O>[CH2:11]([O:10][C:8]([C:7]1[C:2](=[O:20])[NH:3][C:4]([CH3:18])=[CH:5][C:6]=1[C:13]([O:15][CH2:16][CH3:17])=[O:14])=[O:9])[CH3:12] | 1 |
C([O:4][CH:5]1[C:9]2=[N:10][CH:11]=[C:12]([NH2:29])[C:13]([N:14]3[CH2:19][C@H:18]([CH3:20])[CH2:17][C@H:16]([NH:21]C(OC(C)(C)C)=O)[CH2:15]3)=[C:8]2[CH2:7][CH2:6]1)(=O)C.C(OC([NH:37][C:38]1[S:42][C:41]([C:43]2[C:48]([F:49])=[CH:47][CH:46]=[C:45]([O:50][CH3:51])[C:44]=2[F:52])=[N:40][C:39]=1[C:53](O)=[O:54])=O)(C)(C)C.CN... | 1 |
COCCOC.ClC1=NC=C(C=C1)B(O)O.BrC1=CC(=C(C=C1)NC(=O)C1=C([C@@]2(N(N(C1=O)CC1=C(C(=CC=C1)F)F)CCC2)C)O)I>>BrC1=CC(=C(C=C1)NC(=O)C1=C([C@@]2(N(N(C1=O)CC1=C(C(=CC=C1)F)F)CCC2)C)O)C=2C=NC(=CC2)Cl | 5 |
C(C1=CC=CC=C1)N(C1CCN(CC1)C=1C=NC(=CC1)OC)C>>COC1=CC=C(C=N1)N1CCC(CC1)NC | 5 |
C1NCC12CCN(CC2)C(=O)OC(C)(C)C.N1CCCC2=CC=CC(=C12)C=O>O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>N1CCCC2=CC=CC(=C12)CN1CC2(C1)CCN(CC2)C(=O)OC(C)(C)C | 3 |
C(C)(C)(C)OC(NCC=1SC(=NN1)C)=O.C(C)(C)(C)OC1C(C1C1=NC=C(C=C1)C)COC1=NC(=NC(=C1)Cl)C>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>C(C)(C)(C)OC1C(C1C1=NC=C(C=C1)C)COC1=CC(=NC(=N1)C)N(C(OC(C)(C)C)=O)CC=1SC... | 3 |
COC1=C(C=CC=C1)N1CCN(CCC1)C(=O)OC(C)(C)C>Cl>Cl.COC1=C(C=CC=C1)N1CCNCCC1 | 3 |
C12C(C3CC(CC(C1)C3)C2)N.C(C)S(=O)(=O)CCCC12CCC(CC1)(CC2)C(=O)O>N(C)(C)C=O.ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl>C12C(C3CC(CC(C1)C3)C2)NC(=O)C23CCC(CC2)(CC3)CCCS(=O)(=O)CC | 3 |
NC1(CC1)C1=CC=C(C(=O)OC)C=C1.FC(C1=CC=C(CN2C3=C(C=C2)SC=C3C(=O)O)C=C1)(F)F>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.[OH-].[Li+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>FC(C1=CC=C(CN2C3=C(C=C2)SC=C3C(=O)NC3(CC3)C3=CC=C(C(=O)O)C=C3)C=C1)(F)F | 3 |
ClC=1C=CC(=C(C(=O)O)C1)OCC(=O)N1[C@@H](CN([C@H](C1)C)CC1=CC=C(C=C1)F)C>>C(C)(C)(C)OC(=O)N1CCN(CC1)C(C1=C(C=CC(=C1)Cl)OCC(=O)N1[C@@H](CN([C@H](C1)C)CC1=CC=C(C=C1)F)C)=O | 5 |
O1C(CC=C1)C=1C=C(C=O)C=CC1>C1CCCO1.C1(=NC(=CC=C1)C)C.[HH].[Pd]>O1C(CCC1)C=1C=C(C=CC1)CO | 3 |
CS[C:3](SC)=[CH:4][N+:5]([O-:7])=[O:6].[N:10]1[CH:15]=[CH:14][CH:13]=[C:12]([CH2:16][NH2:17])[CH:11]=1.[CH3:18][OH:19]>>[CH3:18][O:19][C:3]([NH:17][CH2:16][C:12]1[CH:11]=[N:10][CH:15]=[CH:14][CH:13]=1)=[CH:4][N+:5]([O-:7])=[O:6] | 1 |
FC(C(O)(O)C1=CC=C(C=C1)[N+](=O)[O-])(F)F>>NC1=CC=C(C=C1)C(C(F)(F)F)O | 5 |
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