smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[C:1]([C:3]1[CH2:8][CH2:7][CH2:6][CH2:5][CH:4]=1)#[CH:2].C([Li])CCC.C1(C#C[Li])CCCCC=1.[Cl:23][CH2:24][C:25](Cl)=[O:26]>C1COCC1.CCCCCC.[Cl-].[Cl-].[Zn+2].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=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=... | 1 |
[Br:1][C:2]1[CH:9]=[CH:8][C:5]([NH:6][CH3:7])=[C:4]([N+:10]([O-])=O)[CH:3]=1.[OH-].[Na+]>CCO>[Br:1][C:2]1[CH:3]=[C:4]([NH2:10])[C:5]([NH:6][CH3:7])=[CH:8][CH:9]=1 | 1 |
C[O:2][C:3]1[CH:10]=[CH:9][C:6]([CH:7]=[O:8])=[CH:5][C:4]=1[O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16].C([S-])CC.[Na+]>CN(C=O)C>[OH:2][C:3]1[CH:10]=[CH:9][C:6]([CH:7]=[O:8])=[CH:5][C:4]=1[O:11][CH2:12][CH2:13][CH2:14][O:15][CH3:16] | 1 |
C(C)OC(=O)C1=C(CCC1)C=1C=C2C(=CNC2=CC1)C#N>CO[H].[HH].[Pd]>C(C)OC(=O)[C@H]1[C@H](CCC1)C=1C=C2C(=CNC2=CC1)C#N | 3 |
[O-]CC.[Mg+2].[O-]CC.[C:8]([O:14][CH3:15])(=[O:13])[CH2:9][C:10](O)=[O:11].[C:16](O)(=O)[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]C.C([O-])(=O)CC([O-])=O.C[Mg+2]>O1CCOCC1>[O:11]=[C:10]([CH2:26][CH2:25][CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][CH2:17][CH3:16])[CH2:9][... | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:5]=[C:4]([Cl:12])[C:3]=1[NH:13][NH2:14].[CH3:15][O:16][C:17]1[CH:24]=[C:23]([O:25][CH3:26])[CH:22]=[CH:21][C:18]=1[CH:19]=O>>[Cl:1][C:2]1[CH:7]=[C:6]([C:8]([F:9])([F:11])[F:10])[CH:5]=[C:4]([Cl:12])[C:3]=1[NH:13][N:14]=[CH:19][C:18]1[CH:21]=[CH:22][C:23]([O:25][CH... | 2 |
[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.ClC=1C=C(C=C(C1)Cl)C(C(F)(F)F)=O>CC(C)(C)[O-].[K+].O.C1CCCO1>ClC=1C=C(C=C(C1)Cl)C(=C)C(F)(F)F | 3 |
O1C(OCC1)C1=CC=C(C=C1)C1=NOC(=N1)C=1C=NN(C1C(F)(F)F)C1=NC=CC=C1>O.C1CCCO1.Cl>N1=C(C=CC=C1)N1N=CC(=C1C(F)(F)F)C1=NC(=NO1)C1=CC=C(C=O)C=C1 | 3 |
P(Cl)(Cl)(Cl)(Cl)Cl.[NH2:7][C:8]1[CH:18]=[CH:17][C:11]([C:12]([O:14][CH2:15][CH3:16])=[O:13])=[CH:10][CH:9]=1.[CH:19]([Cl:22])(Cl)Cl>>[CH2:15]([O:14][C:12]([C:11]1[CH:10]=[CH:9][C:8]([NH:7][C:12](=[N:7][C:8]2[CH:18]=[CH:17][C:11]([C:12]([O:14][CH2:15][CH3:16])=[O:13])=[CH:10][CH:9]=2)[C:11]2[CH:17]=[CH:18][C:19]([Cl:22... | 1 |
C1(CCCC1)NC.ClC1=NC=CC(=N1)N1CCC(CC1)C1=CC=C(C=C1)C(C(=O)NCC)C>>C1(CCCC1)N(C1=NC=CC(=N1)N1CCC(CC1)C1=CC=C(C=C1)C(C(=O)NCC)C)C | 5 |
ClC1=C(C=C(C=C1)Cl)O.C(C1=CC=CC=C1)N1CC(CC1)(C(F)(F)F)CO>C1(=CC=CC=C1)C.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>C(C1=CC=CC=C1)N1CC(CC1)(C(F)(F)F)COC1=C(C=CC(=C1)Cl)Cl | 3 |
FC(F)(F)C(O)=O.O[C:9]1([C:22]2[CH:27]=[CH:26][C:25]([O:28][CH2:29][CH2:30][CH2:31][N:32]3[CH2:37][CH2:36][CH2:35][CH2:34][CH2:33]3)=[CH:24][CH:23]=2)[CH2:14][CH2:13][N:12](C(OC(C)(C)C)=O)[CH2:11][CH2:10]1>ClCCl>[N:32]1([CH2:31][CH2:30][CH2:29][O:28][C:25]2[CH:24]=[CH:23][C:22]([C:9]3[CH2:14][CH2:13][NH:12][CH2:11][CH:1... | 2 |
C(C)(=O)OC(C)=O.COCOC1=CC=2C3C(C(OC2C=C1)C1=CC=C(C=C1)OCOC)CC(C3)O>>COCOC1=CC=2C3C(C(OC2C=C1)C1=CC=C(C=C1)OCOC)CC(C3)OC(C)=O | 5 |
[C:1]1([S:7][C:8]2[CH:13]=[CH:12][C:11]([C:14](=[O:16])[CH3:15])=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C[Si]([N-][Si](C)(C)C)(C)C.[Li+].Cl[Si](C)(C)C.[C:32]1([CH2:38][CH2:39][S:40][CH:41]([C:45](O)=[O:46])[C:42](O)=[O:43])[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1>C1COCC1>[OH:46][C:45]1[CH:15]=[C:14]([C:11]2[... | 1 |
CC1(CCNCC1)O.N=1C=NN2C1C=C(C=C2)OC2=C(C=C(C=C2)NC=2C1=C(N=CN2)C=NC(=N1)S(=O)(=O)C)C>CS(=O)C.C(C)(C)N(C(C)C)CC>N=1C=NN2C1C=C(C=C2)OC2=C(C=C(C=C2)NC2=NC=NC1=C2N=C(N=C1)N1CCC(CC1)(O)C)C | 3 |
Br\C(\C(=O)O)=C(\C=N/NC1=C(C=C(C=C1)C(F)(F)F)S(=O)(=O)C)/Br>>BrC=1C(N(N=CC1Br)C1=C(C=C(C=C1)C(F)(F)F)S(=O)(=O)C)=O | 5 |
[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][O:8][C:9]1[CH:10]=[C:11]([CH:15]=[CH:16]C(O)=O)[CH:12]=[CH:13][CH:14]=1.S(Cl)(Cl)=O.C[N:25](C)[CH:26]=[O:27].[N-]=[N+]=[N-].[Na+]>O.O1CCOCC1>[CH3:1][O:2][CH2:3][CH2:4][O:5][CH2:6][CH2:7][O:8][C:9]1[CH:10]=[C:11]2[C:12](=[CH:13][CH:14]=1)[C:26](=[O:27])[NH:25][CH:16]=[CH:15]... | 1 |
[N:1]1([C:7]2[N:8]=[C:9]3[NH:17][C@H:16]([C:18]([F:21])([F:20])[F:19])[CH2:15][CH2:14][N:10]3[C:11](=[O:13])[CH:12]=2)[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[F:22][C:23]1[CH:28]=[CH:27][CH:26]=[C:25](I)[CH:24]=1>>[F:22][C:23]1[CH:24]=[C:25]([N:17]2[C:9]3=[N:8][C:7]([N:1]4[CH2:6][CH2:5][O:4][CH2:3][CH2:2]4)=[CH:12][C:11](=[... | 1 |
NC=1C=C(C=CC1)NC(=O)N1CC=CC1.ClC1=NC=C(C(=N1)NC(C)C1=CC=CC=C1)C(=O)N>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.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>N1(CC=CC1)C(=O)NC=1C=C(C=CC1)NC1=NC=C(C(=N1)N[C@H](C)C1=CC=CC=C1)C(=O)N | 3 |
CS(=O)(=O)CCOC1=CC=C(C=C1)C1=CC2=NC=CN=C2C(=N1)NC[C@@H]1CN(CCO1)C(=O)OC(C)(C)C>>CS(=O)(=O)CCOC1=CC=C(C=C1)C1=CC2=NC=CN=C2C(=N1)NC[C@@H]1CNCCO1 | 5 |
C(C1=CC=CC=C1)N1C(=NC=2CCN(C3=C(C12)C=CC=C3)C(=O)C3=CC(=C(C=C3)OCCCN3CCN(CC3)CCC(C)(C)C)F)C>>CC(CCN1CCN(CC1)CCCOC1=C(C=C(C=C1)C(=O)N1C2=C(C=3NC(=NC3CC1)C)C=CC=C2)F)(C)C | 5 |
[C:1]1([CH2:7][CH2:8][CH2:9][CH2:10][C:11]([OH:13])=O)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.OC1C2N=NNC=2C=CC=1.Cl.C(N=C=NCCCN(C)C)C.[NH2:36][C@H:37]([C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][CH:41]=1)[CH2:38][OH:39]>CN(C=O)C.O>[C:1]1([CH2:7][CH2:8][CH2:9][CH2:10][C:11]([NH:36][C@H:37]([C:40]2[CH:45]=[CH:44][CH:43]=[CH:42][CH:... | 1 |
C(C)OP(OCC)(=O)CCC1=C(C=CC(=C1)CC1=CC=C(C=C1)CC)OCC1=CC=CC=C1>CO[H].[HH].[Pd]>C(C)OP(OCC)(=O)CCC1=C(C=CC(=C1)CC1=CC=C(C=C1)CC)O | 3 |
[CH3:1][C:2]1[O:3][C:4]2[C:9]([C:10](=[O:12])[CH:11]=1)=[CH:8][CH:7]=[CH:6][C:5]=2[CH:13]=O.[O:15]=[C:16]([CH3:22])[CH2:17][C:18]([O:20][CH3:21])=[O:19].C(O)(=O)C.N1CCCCC1>ClCCl>[CH3:1][C:2]1[O:3][C:4]2[C:9]([C:10](=[O:12])[CH:11]=1)=[CH:8][CH:7]=[CH:6][C:5]=2[CH:13]=[C:17]([C:16](=[O:15])[CH3:22])[C:18]([O:20][CH3:21]... | 1 |
O[CH:2]1[CH2:7][CH2:6][N:5]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[C@@H:4]([C:15](=[O:29])[NH:16][C@H:17]([C:19]2[CH:24]=[CH:23][C:22]([C:25]([O:27][CH3:28])=[O:26])=[CH:21][CH:20]=2)[CH3:18])[CH2:3]1.CCN(S(F)(F)[F:36])CC>C(Cl)Cl>[F:36][CH:2]1[CH2:7][CH2:6][N:5]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH... | 1 |
[NH:1]1[C:9]2[CH:8]=[CH:7][N:6]=[CH:5][C:4]=2[C:3](=[O:10])[C:2]1=[O:11].N1C2=NC=[CH:19][CH:20]=[C:15]2[CH:14]=[CH:13]1>>[CH2:13]([N:1]1[C:9]2[CH:8]=[CH:7][N:6]=[CH:5][C:4]=2[C:3](=[O:10])[C:2]1=[O:11])[CH2:14][CH2:15][CH2:20][CH3:19] | 1 |
OC(CC1C(CCC1)=O)CC(=C=C)C[Si](C)(C)C>C(C)OCC.O(S(=O)(=O)C(F)(F)F)[Si](C)(C)C>C=C1CC2CC3CCCC3(C1=C)O2 | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10]([C:12]2[CH:17]=[CH:16][C:15]([C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)=[CH:14][CH:13]=2)=[O:11])=[CH:5][C:4]=1[NH:24][C:25](=[O:35])[CH2:26][N:27]1[CH2:33][CH:32]2[O:34][CH:29]([CH2:30]C2)[CH2:28]1.ClCC(NC1C=C(NC(C2C=CC(C3C=CC=CC=3)=CC=2)=O)C=CC=1OC)=[O:39].N1CCO[... | 2 |
S(=O)(=O)(C)Cl.BrC1=CC(=NN1C)N>>BrC1=CC(=NN1C)NS(=O)(=O)C | 5 |
[CH:1]([C:4]1[CH:13]=[C:12]2[C:7]([C:8](=[O:20])[N:9]([NH:15][S:16]([CH3:19])(=[O:18])=[O:17])[C:10](=[O:14])[NH:11]2)=[CH:6][C:5]=1[C:21]1[N:22]([CH3:26])[N:23]=[CH:24][CH:25]=1)([CH3:3])[CH3:2].ClCCl.[C:30](Cl)(=[O:32])[CH3:31].C(=O)([O-])O.[Na+]>C(N(CC)CC)C>[C:30]([N:15]([N:9]1[C:8](=[O:20])[C:7]2[C:12](=[CH:13][C:4... | 2 |
[CH3:1][C:2]1[C:10]2[C:9]([NH:11][C:12]3[C:13]([O:18][C@H:19]4[CH2:23][CH2:22][O:21][CH2:20]4)=[N:14][CH:15]=[CH:16][CH:17]=3)=[N:8][CH:7]=[N:6][C:5]=2[S:4][C:3]=1[C:24]([OH:26])=O.[NH3:27]>>[CH3:1][C:2]1[C:10]2[C:9]([NH:11][C:12]3[C:13]([O:18][C@@H:19]4[CH2:23][CH2:22][O:21][CH2:20]4)=[N:14][CH:15]=[CH:16][CH:17]=3)=[... | 1 |
[NH2:1][C:2]1[C:7]([F:8])=[C:6]([CH:9]2[CH2:13][CH2:12][CH2:11][O:10]2)[N:5]=[C:4]([CH:14]=[O:15])[CH:3]=1.[Cl:16]N1C(C)(C)C(=O)N(Cl)C1=O>CC#N>[NH2:1][C:2]1[C:7]([F:8])=[C:6]([CH:9]2[CH2:13][CH2:12][CH2:11][O:10]2)[N:5]=[C:4]([CH:14]=[O:15])[C:3]=1[Cl:16] | 1 |
C(CCC)OC1=C(C=C(C=C1)[N+](=O)[O-])OCCCC>>C(CCC)OC=1C=C(N)C=CC1OCCCC | 5 |
[Cl:1][CH2:2][CH:3]1[O:7][C:6](=[O:8])[NH:5][CH2:4]1.[Br:9]Br>[OH-].[Na+]>[Br:9][N:5]1[CH2:4][CH:3]([CH2:2][Cl:1])[O:7][C:6]1=[O:8] | 1 |
C[Mg]Br.CCOCC.[Cl-].[Cl-].C(C)(C)=[Hf+2](C1C=CC2=C(C=CC=C12)C1=C(C(=CC=C1)C)C)C1C=CC2=C(C=CC=C12)C1=C(C(=CC=C1)C)C>>C(C)(C)=[Hf](C)(C)(C1C=CC2=C(C=CC=C12)C1=C(C(=CC=C1)C)C)C1C=CC2=C(C=CC=C12)C1=C(C(=CC=C1)C)C | 5 |
[CH3:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]([N:12]2[CH2:24][C:23]3([CH2:26][CH2:25]3)[C:15]3[C:16]4[C:17](=[N:22][C:14]=3[CH:13]2[C:27]2[CH:32]=[CH:31][CH:30]=[C:29]([F:33])[CH:28]=2)[NH:18][CH:19]=[CH:20][CH:21]=4)=[O:11])[CH:5]=[C:6]([CH3:8])[CH:7]=1.[C:34]1(C)C=CC(S(OC)(=O)=O)=CC=1.C(=O)([O-])[O-].[Na+].[Na+]>C1(C)C=CC=C... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NC1=NC(=CC=C1)C>ClCCl>C(C)(C)(C)OC(=O)NC1=NC(=CC=C1)C | 3 |
C(C)C1=CC(=NC=C1C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O)C#N>Cl>C(C)C1=CC(=NC=C1C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O)C(=O)O | 3 |
C(OC1C=C(C2N3C(CC(=O)N([CH2:29][C:30]([N:32]([CH:41]([CH3:43])[CH3:42])[C:33]4[CH:34]=[N:35][C:36]([O:39][CH3:40])=[CH:37][CH:38]=4)=[O:31])C4C=CC=CC=43)=NN=2)C=CC=1)C1C=CC=CC=1.N1C2C(=CC=CC=2)C(C=O)=C1>>[CH:41]([N:32]([C:33]1[CH:34]=[N:35][C:36]([O:39][CH3:40])=[CH:37][CH:38]=1)[C:30](=[O:31])[CH3:29])([CH3:42])[CH3:4... | 1 |
[Cl:1][C:2]1[N:7]=[N:6][C:5]([NH:8]S(CC2C=CC(F)=C(F)C=2)(=O)=O)=[C:4]([OH:21])[CH:3]=1.[Cl:22][C:23]1[C:28]([Cl:29])=[CH:27][CH:26]=[CH:25][C:24]=1[CH2:30][S:31](Cl)(=[O:33])=[O:32].FC1C=C(CS(Cl)(=O)=O)C=CC=1F>>[Cl:1][C:2]1[N:7]=[N:6][C:5]([NH:8][S:31]([CH2:30][C:24]2[CH:25]=[CH:26][CH:27]=[C:28]([Cl:29])[C:23]=2[Cl:22... | 2 |
ClC1=CC=C(C(=C1)C1=C(C=C(C=C1)S(=O)(=O)CC)OC)C#N>O1CCOCC1.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+]>C(#N)C1=CC=C(C=C1C1=C(C=C(C=C1)S(=O)(=O)CC)OC)B(O)O | 3 |
FC(C1=CC=C(CN)C=C1)(F)F.C(C)C1=CC=C(C=C1)[C@@H]1NC=2N([C@@H](C1)C(F)(F)F)N=CC2C(=O)O>>C(C)C1=CC=C(C=C1)[C@@H]1NC=2N([C@@H](C1)C(F)(F)F)N=CC2C(=O)NCC2=CC=C(C=C2)C(F)(F)F | 5 |
C([O:3][C:4](=[O:23])[CH2:5][CH2:6][CH:7]([NH:15][C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)C.[OH-].[Na+].Cl>CO.O>[C:19]([O:18][C:16]([NH:15][CH:7]([CH2:8][C:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=1)[CH2:6][CH2:5][C:4]([OH:23])=[O:3])=[O:17])([CH3:22])... | 2 |
C(C)C1=CC=C(C=C1)O.BrC1=C(N=C(N(C1=O)CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)CCC)CC>>C(C)C=1N=C(N(C(C1OC1=CC=C(C=C1)CC)=O)CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)CCC | 5 |
C(CCCCCCC)OC1=CC=C(C=C1)N1CCN(CC1)C(=O)OC(C)(C)C>C(=O)(C(F)(F)F)O>C(CCCCCCC)OC1=CC=C(C=C1)N1CCNCC1 | 3 |
COC(C1=CC(C(=O)OC)=CC(=C1)C=CC1=CC=NC=C1)=O>O.CCO[H].[OH-].[Li+]>N1=CC=C(C=C1)C=CC=1C=C(C=C(C(=O)O)C1)C(=O)O | 3 |
[CH3:1][O:2][C:3]1[CH:12]=[CH:11][C:10]2[C:5](=[CH:6][CH:7]=[C:8]([C:30]3[CH:35]=[CH:34][C:33]([O:36][CH2:37][C:38]4[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=4)=[CH:32][C:31]=3O)[C:9]=2[CH:13]([OH:29])[C:14]2[CH:19]=[CH:18][C:17]([O:20][CH2:21][CH2:22][N:23]3[CH2:28][CH2:27][CH2:26][CH2:25][CH2:24]3)=[CH:16][CH:15]=2)[CH:4... | 2 |
N1=C(C=CC=C1)C=1N=C(C2=C(N1)SC=C2)O[C@@H]2C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)OC>>C(C)(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@H](C1)OC=1C2=C(N=C(N1)C1=NC=CC=C1)SC=C2 | 5 |
CS(=O)(=O)OCC1=NOC(=C1)C=1C(=NOC1C1=C(C=C(C(=C1)C(C)C)OCC1=CC=CC=C1)OCC1=CC=CC=C1)C(NCC)=O>>C(C1=CC=CC=C1)OC1=C(C=C(C(=C1)OCC1=CC=CC=C1)C(C)C)C1=C(C(=NO1)C(=O)NCC)C1=CC(=NO1)CN(CC)CC | 5 |
BrC=1C=C2C(=NC1)C=CN2.ClC(C)C1=NC=CC=C1>>BrC=1C=C2C(=NC1)C=CN2C(C)C2=NC=CC=C2 | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([N:9]2[C:14](=[O:15])[CH:13]=[C:12]([C:16]([F:19])([F:18])[F:17])[N:11]([CH3:20])[C:10]2=[O:21])=[CH:4][C:3]=1[N:22]=[C:23]1[N:27]([CH2:28][C:29]([O:31]C(C)(C)C)=[O:30])[C:26](=[O:36])[CH2:25][S:24]1>FC(F)(F)C(O)=O.C(OCC)C>[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([N:9]2[C:14](=[O:15])[C... | 1 |
[Cl:1][C:2]1[N:10]=[C:9]([Cl:11])[CH:8]=[C:7]([CH3:12])[C:3]=1[C:4]([OH:6])=[O:5].C(N)(N)=[O:14].OO.FC(F)(F)C(OC(=O)C(F)(F)F)=O>C(Cl)Cl>[Cl:1][C:2]1[N+:10]([O-:14])=[C:9]([Cl:11])[CH:8]=[C:7]([CH3:12])[C:3]=1[C:4]([OH:6])=[O:5] | 1 |
[NH:1]1[CH:5]=[CH:4][N:3]=[C:2]1[CH:6]=[O:7].C(=O)([O-])[O-].[K+].[K+].[CH2:14]([O:16][C:17](=[O:24])[CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]Br)[CH3:15]>>[CH2:14]([O:16][C:17]([CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][N:1]1[CH:5]=[CH:4][N:3]=[C:2]1[CH:6]=[O:7])=[O:24])[CH3:15] | 2 |
CNN.C1(C=2C(C(N1OCCCC(=O)OC)=O)=CC=CC2)=O>>NOCCCC(=O)OC | 5 |
O=C(CCS(=O)(=O)CCC(=O)OC)C>>COC(CCS(=O)(=O)[O-])=O.[Na+] | 5 |
C(C)(C)(C)OC(=O)N1CC2=CC=C(C=C2C1)NC1=C(C=CC=C1)[N+](=O)[O-]>>NC1=C(C=CC=C1)NC=1C=C2CN(CC2=CC1)C(=O)OC(C)(C)C | 5 |
NC1CCN(CC1)C(=O)OC(C)(C)C.[N+](=O)([O-])C1=C(C=C(C=C1F)OC)F>>[N+](=O)([O-])C1=C(C=C(C=C1F)OC)NC1CCN(CC1)C(=O)OC(C)(C)C | 5 |
C1(=CC=CC=C1)[C@@H]1COCC(N1)=O>C1CCCO1.CO[H].[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-].[H-].[Al+3].[Li+].[H-].[H-].[H-]>C1(=CC=CC=C1)[C@H]1NCCOC1 | 3 |
[NH:1]=[C:2]1[NH:6][C:5]([C:11]([F:14])([F:13])[F:12])([C:7]([F:10])([F:9])[F:8])[C:4](=[C:15]([F:20])[C:16]([F:19])([F:18])[F:17])[S:3]1.C(N(CC)CC)C.[Cl:28][C:29]1[CH:30]=[C:31]([CH:35]=[C:36]([Cl:38])[CH:37]=1)[C:32](Cl)=[O:33]>C1(C)C=CC=CC=1>[Cl:28][C:29]1[CH:30]=[C:31]([CH:35]=[C:36]([Cl:38])[CH:37]=1)[C:32]([NH:1]... | 1 |
[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.S(=O)(=O)(O)O>C1C=CC=CC=1>[C:3]1([CH:2]([C:3]2[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=2)[CH3:1])[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1 | 1 |
C[C@@H]1CN(C[C@@H](N1)C)C1=CC(=NC=C1)N=C(C1=CC=CC=C1)C1=CC=CC=C1>>C[C@@H]1CN(C[C@@H](N1)C)C1=CC(=NC=C1)N | 5 |
BrC=1C=NC(=NC1)Cl.FC1=C(C=CC(=C1)OC)C=C>CC#N.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(C)(C)N(C(C)C)CC>ClC1=NC=C(C=N1)\C=C\C1=C(C=C(C=C1)OC)F | 3 |
C(C)(=O)N1CCN(CC1)C=1C=C(N)C=CC1.ClC1=C(C=C(C(=O)OCCN(C)C)C=C1)[N+](=O)[O-]>>[N+](=O)([O-])C=1C=C(C(=O)OCCN(C)C)C=CC1NC1=CC(=CC=C1)N1CCN(CC1)C(C)=O | 5 |
C(#N)C1=C(C=C(C=C1)B(O)O)F.C(C)(C)(C)OC(=O)N1CCC(CC1)N(C1CC1)C(=O)C1=NC=C(C=N1)Br>>C(C)(C)(C)OC(=O)N1CCC(CC1)N(C1CC1)C(=O)C1=NC=C(C=N1)C1=CC(=C(C=C1)C#N)F | 5 |
ClC=1C=CC(=NC1)O[C@@H]1C[C@@H]2CN([C@H]1C2)C(=O)OC(C)(C)C>Cl.C(C)(=O)OCC.O1CCOCC1>ClC=1C=CC(=NC1)O[C@@H]1C[C@@H]2CN[C@H]1C2 | 3 |
[CH:1]1([C:7](=O)[CH2:8][CH:9]2[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[C:11]3=[CH:18][N:19]=[CH:20][N:10]23)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.C([O-])(=O)C.[NH4+:26].[Na]>CO>[CH:1]1([CH:7]([NH2:26])[CH2:8][CH:9]2[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[C:11]3=[CH:18][N:19]=[CH:20][N:10]23)[CH2:6][CH2:5... | 2 |
CC=1CC(NC(C1C)C1=C(C=CC=C1)C)=O>C1CCCO1>CC=1CCNC(C1C)C1=C(C=CC=C1)C | 3 |
[CH:1]([C:4]1[C:8]([CH:9]=O)=[CH:7][N:6]([C:11]2[CH:16]=[CH:15][C:14]([C:17]([F:20])([F:19])[F:18])=[CH:13][N:12]=2)[N:5]=1)([CH3:3])[CH3:2].C(OP([CH2:29][C:30]([O:32][CH2:33][CH3:34])=[O:31])(OCC)=O)C.CN(C)C=O.[H-].[Na+]>O>[CH:1]([C:4]1[C:8](/[CH:9]=[CH:29]/[C:30]([O:32][CH2:33][CH3:34])=[O:31])=[CH:7][N:6]([C:11]2[CH... | 2 |
[F:1][C:2]([F:19])([C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)[CH2:3][O:4][CH:5]=[CH:6][CH:7]([OH:12])[CH2:8][CH2:9][CH2:10][CH3:11].C1(CCCCOCCC=O)C=CC=CC=1>>[F:1][C:2]([F:19])([C:13]1[CH:14]=[CH:15][CH:16]=[CH:17][CH:18]=1)[CH2:3][O:4][CH2:5][CH2:6][C:7](=[O:12])[CH2:8][CH2:9][CH:10]=[CH2:11] | 2 |
CC1(OC[C@@H](O1)COC1=CC(=NC=C1)NC(=O)N1C2=C(N3CC[C@H]1C3)C=CC(=N2)C(=O)NCC=2SC=CN2)C>CO[H].Cl.C(C)(=O)OCC.C(O)([O-])=O.[Na+]>O[C@@H](COC1=CC(=NC=C1)NC(=O)N1C2=C(N3CC[C@H]1C3)C=CC(=N2)C(=O)NCC=2SC=CN2)CO | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:9]=[CH:10][C:11]=1[O:12][CH3:13])[CH2:6][CH2:7][OH:8].C(O[CH:17](OCC)[CH2:18][Cl:19])C.Cl>O>[Cl:19][CH2:18][CH:17]1[C:9]2[C:5](=[CH:4][C:3]([O:2][CH3:1])=[C:11]([O:12][CH3:13])[CH:10]=2)[CH2:6][CH2:7][O:8]1 | 1 |
ClC1=C(COC=2C=C3CCC(C3=CC2)N2C[C@H](CC2)C(=O)OC)C(=CC=C1)Cl>O.C1CCCO1.O[Li].O>ClC1=C(COC=2C=C3CCC(C3=CC2)N2C[C@H](CC2)C(=O)O)C(=CC=C1)Cl | 3 |
CN1CCN(CC1)C(CC#N)=O.C(=O)C=1C=C(OCCC(=O)O)C=CC1>CCO[H].C(C)(=O)[O-].[NH4+]>C(#N)C(=CC=1C=C(OCCC(=O)O)C=CC1)C(=O)N1CCN(CC1)C | 3 |
[OH:1][C:2]1[C:3](=[O:18])[CH:4]=[CH:5][C:6]2[C:15]=1[S:14](=[O:17])(=[O:16])[C:13]1[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=1)[N:7]=2.S(S([O-])=O)([O-])=O.[Na+].[Na+]>O.C(OCC)(=O)C>[OH:18][C:3]1[CH:4]=[CH:5][C:6]2[NH:7][C:8]3[C:13]([S:14](=[O:17])(=[O:16])[C:15]=2[C:2]=1[OH:1])=[CH:12][CH:11]=[CH:10][CH:9]=3 | 1 |
F[C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=1.[Cl:10][C:11]1[CH:16]=[CH:15][C:14]([SH:17])=[CH:13][CH:12]=1.C([O-])([O-])=O.[K+].[K+].O>CN(C=O)C>[Cl:10][C:11]1[CH:16]=[CH:15][C:14]([S:17][C:2]2[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=2)=[CH:13][CH:12]=1 | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:33]#[N:34])=[C:6]([C:8]2[C:13]([O:14][CH3:15])=[CH:12][N:11]([CH:16]([CH2:24][C:25]3([CH3:31])[CH2:30][CH2:29][O:28][CH2:27][CH2:26]3)[C:17]([O:19]C(C)(C)C)=[O:18])[C:10](=[O:32])[CH:9]=2)[CH:7]=1.C(O)(C(F)(F)F)=O>ClCCl>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:33]#[N:34])=[C:6]([C:8]2[C:13]([... | 1 |
Br[C:2]1[CH:3]=[CH:4][C:5]([OH:8])=[N:6][CH:7]=1.[CH3:9][N:10]1[C:18]2[C:13](=[CH:14][C:15](B(O)O)=[CH:16][CH:17]=2)[CH:12]=[N:11]1.C(=O)([O-])[O-].[Na+].[Na+]>CN(C=O)C.C(Cl)Cl.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=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2... | 1 |
CS(=O)(=O)Cl.FCC(CC1=CC=CC=C1)O>>CS(=O)(=O)OC(CC1=CC=CC=C1)CF | 5 |
[CH3:1][S:2]([CH2:5][CH2:6][NH:7][C:8]1[CH:9]=[N:10][CH:11]=[CH:12][C:13]=1[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[CH3:20])(=[O:4])=[O:3].[F:21][C:22]([F:37])([F:36])[C:23]1[CH:24]=[C:25]([CH:29]=[C:30]([C:32]([F:35])([F:34])[F:33])[N:31]=1)[C:26](O)=[O:27]>>[CH3:1][S:2]([CH2:5][CH2:6][N:7]([C:8]1[CH:9]=[N:10][CH... | 1 |
IC1=NN2C(C(=CC=C2)C2=CC=C(C=C2)OC)=N1.NC=1C=NN(C1)C[C@@H](C)O>>COC1=CC=C(C=C1)C=1C=2N(C=CC1)N=C(N2)NC=2C=NN(C2)C[C@@H](C)O | 5 |
C(C=C)[Sn](CCCC)(CCCC)CCCC.C(CCCCC)=O>>C=CC[C@@H](CCCCC)O | 5 |
N1C(CC2=CC=CC=C12)=O.C(C)N(CCNC(=O)C1=C(NC(=C1C)C=O)C)CC>CCO[H].N1CCCCC1>C(C)N(CCNC(=O)C1=C(NC(=C1C)C=C1C(NC2=CC=CC=C12)=O)C)CC | 3 |
COC=1C=C2C(=CN(C2=CC1OC)C)C1=CC=2C(=NC=CC2CNCC2=CC=C(C=C2)SC(F)(F)F)N1S(=O)(=O)C1=CC=C(C=C1)C>O.CO[H].[OH-].[K+]>COC=1C=C2C(=CN(C2=CC1OC)C)C1=CC=2C(=NC=CC2CNCC2=CC=C(C=C2)SC(F)(F)F)N1 | 3 |
ClC=1C=C(C=CC1F)NC=1C2=C(SC1[N+](=O)[O-])C=C(C=C2)C#N>>NC1=C(C2=C(S1)C=C(C=C2)C#N)NC2=CC(=C(C=C2)F)Cl | 5 |
C1=C(C=CC2=CC=CC=C12)NC(=O)NC(C)(C)C1=CC(=CC=C1)C(=C)C>CO[H].[HH].[Pd]>C(C)(C)C=1C=C(C=CC1)C(C)(C)NC(=O)NC1=CC2=CC=CC=C2C=C1 | 3 |
C(=O)(O)CC=1SC=CC1C(=O)O>>OCC1(CSC=C1)CCO | 5 |
FC1=C(C=CC(=C1)I)C.C(C)OC(C(=C1CCOCC1)C#N)=O>C1CCCO1.C(C)(C)[Mg]Cl.[Cu]Br.CSC>COC(C(C1(CCOCC1)C1=CC(=C(C=C1)C)F)C#N)=O | 3 |
C(O)(=O)C.[Br:5][C:6]1[CH:11]=[CH:10][C:9]([N+:12]([O-])=O)=[CH:8][C:7]=1[O:15][CH2:16][CH2:17][O:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1>C(O)C.[Zn]>[Br:5][C:6]1[CH:11]=[CH:10][C:9]([NH2:12])=[CH:8][C:7]=1[O:15][CH2:16][CH2:17][O:18][C:19]1[CH:20]=[CH:21][CH:22]=[CH:23][CH:24]=1 | 1 |
B(Br)(Br)Br.[Br:5][CH2:6][C:7]1[C:8]2[CH:23]=[C:22]([O:24]C)[C:21]([O:26]C)=[CH:20][C:9]=2[S:10][C:11]=1[C:12]([N:14]1[CH2:19][CH2:18][O:17][CH2:16][CH2:15]1)=[O:13].CO>ClCCl>[Br:5][CH2:6][C:7]1[C:8]2[CH:23]=[C:22]([OH:24])[C:21]([OH:26])=[CH:20][C:9]=2[S:10][C:11]=1[C:12]([N:14]1[CH2:19][CH2:18][O:17][CH2:16][CH2:15]1... | 1 |
ClC1=CC(=C(C(=C1)C)B(O)O)O.BrC1=CC=C2C(=N1)N=C(O2)CC2CN(CCC2)C>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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]>ClC=1C=C(C(=C(C1)O)C1=CC=C2C(=N1)N=C(O2)CC2CN(CCC2)C)C | 3 |
F[C:2]1[N:7]2[CH:8]=[C:9]([CH2:11][N:12]([C@H:23]([C:25]3[CH:30]=[CH:29][C:28]([O:31][CH3:32])=[CH:27][CH:26]=3)[CH3:24])[C@@H:13]3[C:22]4[N:21]=[CH:20][CH:19]=[CH:18][C:17]=4[CH2:16][CH2:15][CH2:14]3)[N:10]=[C:6]2[CH:5]=[CH:4][CH:3]=1.[CH3:33][N:34]([CH3:41])[CH:35]1[CH2:40][CH2:39][NH:38][CH2:37][CH2:36]1>>[CH3:33][N... | 2 |
[Cl:1][C:2]1[CH:3]=[N:4][CH:5]=[C:6]([Cl:20])[C:7]=1[CH2:8][NH:9][C:10]1[CH:15]=[CH:14][C:13]([O:16][CH3:17])=[C:12]([O:18][CH3:19])[CH:11]=1.[S:21]1[CH:25]=[CH:24][C:23]([CH:26]=O)=[CH:22]1.[BH3-]C#N.[Na+].CC(O)=O>CO>[Cl:20][C:6]1[CH:5]=[N:4][CH:3]=[C:2]([Cl:1])[C:7]=1[CH2:8][N:9]([C:10]1[CH:15]=[CH:14][C:13]([O:16][C... | 1 |
[CH:1]([C:3]1[CH:15]=[CH:14][C:6]([C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])=[C:5]([CH3:16])[CH:4]=1)=[O:2].[BH4-].[Na+].[Cl-].[NH4+]>CO>[OH:2][CH2:1][C:3]1[CH:15]=[CH:14][C:6]([C:7]([O:9][C:10]([CH3:12])([CH3:13])[CH3:11])=[O:8])=[C:5]([CH3:16])[CH:4]=1 | 2 |
N1CCC(CC1)N1C(NCC1)=O.S(=O)(=O)(C1=CC=C(C)C=C1)OCCC1COC2=C(O1)C=C(C(=C2)Cl)Cl>C([O-])([O-])=O.[Na+].[Na+].CC(=O)CC(C)C>ClC1=CC2=C(OC(CO2)CCN2CCC(CC2)N2C(NCC2)=O)C=C1Cl | 3 |
CC[O:3][C:4]([C:6]1[CH:11]=[CH:10][C:9]([NH2:12])=[CH:8][CH:7]=1)=[O:5].CCOC(C1C=CC(N(CC(O)C)CC(O)C)=CC=1)=O.CCCCC(COC(C1C=CC(N(C)C)=CC=1)=O)CC.C1C(C(OCC(O)CO)=O)=CC=C(N)C=1.CCOC(C1C=CC(N(CCO)CCO)=CC=1)=O>>[CH:7]1[C:6]([C:4]([OH:5])=[O:3])=[CH:11][CH:10]=[C:9]([NH2:12])[CH:8]=1 | 2 |
C(C)(C)(C)OC(NC1CCN(CC1)CCO)=O>ClCCl.CS(=O)(=O)Cl.C(C)(C)N(C(C)C)CC>CS(=O)(=O)OCCN1CCC(CC1)NC(=O)OC(C)(C)C | 3 |
ClC1=C(C=CC(=C1OC)OC)CC(C)NC=O>ClCCl.C(C(=O)Cl)(=O)Cl.[Fe](Cl)(Cl)Cl>ClC1=C2CC(N=CC2=CC(=C1OC)OC)C | 3 |
[H-].[Na+].[C:3]([C:7]1[O:11][N:10]=[C:9]([NH:12][C:13]([NH:15][C:16]2[CH:21]=[CH:20][CH:19]=[C:18]([SH:22])[CH:17]=2)=[O:14])[CH:8]=1)([CH3:6])([CH3:5])[CH3:4].[Cl:23][C:24]1[N:33]=[C:32](Cl)[C:31]2[C:26](=[CH:27][C:28]([O:37][CH3:38])=[C:29]([O:35][CH3:36])[CH:30]=2)[N:25]=1>CN(C=O)C.O>[C:3]([C:7]1[O:11][N:10]=[C:9](... | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C(C1=CC=C(C=C1)S(=O)(=O)C1=CC2=CC=C(C=C2C=C1)Br)=O>>Cl.BrC=1C=C2C=CC(=CC2=CC1)S(=O)(=O)C1=CC=C(C(=O)C2CCNCC2)C=C1 | 5 |
[Br:1]N1C(=O)NC(=O)N(Br)C1=O.[F:12][C:13]1[C:18]([OH:19])=[C:17]([CH:20]=[O:21])[CH:16]=[CH:15][C:14]=1[C:22]1[CH:27]=[CH:26][C:25]([F:28])=[CH:24][CH:23]=1.O>CN(C=O)C>[Br:1][C:15]1[C:14]([C:22]2[CH:27]=[CH:26][C:25]([F:28])=[CH:24][CH:23]=2)=[C:13]([F:12])[C:18]([OH:19])=[C:17]([CH:20]=[O:21])[CH:16]=1 | 2 |
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