smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Br-].C[Mg+].FC(C(=O)NC1C(C=2C=3C(=CN(C3C=CC2)S(=O)(=O)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C)C1)=O)(F)F>C1CCCO1>OC1(C(CC2=CN(C=3C=CC=C1C23)S(=O)(=O)C2=C(C=C(C=C2C(C)C)C(C)C)C(C)C)NC(C(F)(F)F)=O)C | 3 |
NC=1OC[C@@H](N1)CCC1=CC=C(C=C1)N1C(C2=CC(=CC=C2C1)Cl)=O>CO[H]>Cl.NC=1OC[C@@H](N1)CCC1=CC=C(C=C1)N1C(C2=CC=CC=C2C1)=O | 3 |
[Br:1][C:2]1[C:3](Cl)=[N:4][CH:5]=[CH:6][CH:7]=1.[NH:9]1[CH2:14][CH2:13][NH:12][CH2:11][CH2:10]1.Cl.Cl.N1CCNCC1>O>[Br:1][C:2]1[C:3]([N:9]2[CH2:14][CH2:13][NH:12][CH2:11][CH2:10]2)=[N:4][CH:5]=[CH:6][CH:7]=1 | 1 |
Cl.C1(=CC=CC=C1)C1(CCCC1)CC(=N)N.C(C)(C)(C)OC(\C(=C(\C(=O)O)/OCC1=CC=CC=C1)\O)=O>CO[H].C[O-].[Na+]>C(C)(C)(C)OC(=O)C1=NC(=NC(=C1OCC1=CC=CC=C1)O)CC1(CCCC1)C1=CC=CC=C1 | 3 |
C(O)CCCCC.[CH2:8]1[O:12][C:11]2[CH:13]=[C:14]([CH:17](O)[C:18]([C:20]3[CH:25]=[CH:24][C:23]4[O:26][CH2:27][O:28][C:22]=4[CH:21]=3)=O)[CH:15]=[CH:16][C:10]=2[O:9]1.[NH2:30][C:31]([NH2:33])=[S:32]>O>[CH2:8]1[O:9][C:10]2[CH:16]=[CH:15][C:14]([C:17]3[N:30]=[C:31]([SH:32])[NH:33][C:18]=3[C:20]3[CH:25]=[CH:24][C:23]4[O:26][C... | 1 |
C(O[C:6](=[O:25])[NH:7][C@H:8]([CH:13]([C:15](=[O:24])[NH:16][CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[OH:14])[CH2:9][CH2:10][CH2:11][CH3:12])(C)(C)C.FC(F)(F)C(O)=O.C(N(CC)C(C)C)(C)C.[NH:42]1[C:50]2[C:45](=[CH:46][CH:47]=[CH:48][CH:49]=2)[C:44]([CH2:51][C@H:52]([NH:56][C:57](=[O:69])[C@@H:58]([NH:60][C:61... | 2 |
[C:1]1(=[CH:7][C:8]2[C:9]([C:17]3[CH:22]=[C:21]([C:23]([CH3:26])([CH3:25])[CH3:24])[CH:20]=[C:19]([C:27]([CH3:30])([CH3:29])[CH3:28])[CH:18]=3)=[N:10][C:11]([C:14]([NH2:16])=[O:15])=[N:12][CH:13]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[OH-].[Na+]>CO.C(Cl)(Cl)Cl.[Pd]>[CH:1]1([CH2:7][C:8]2[C:9]([C:17]3[CH:22]=[C:21]([C:2... | 2 |
BrC1=NC=C(C=C1)C.NC=1C2=C(N=CN1)C(=CS2)C(=O)NC2=C(C(=CC(=C2Cl)OC)OC)Cl>>ClC1=C(C(=C(C=C1OC)OC)Cl)NC(=O)C1=CSC2=C1N=CN=C2NC2=NC=C(C=C2)C | 5 |
[CH2:1]([O:3][C:4]([C:6]1[S:7][C:8]([CH3:11])=[CH:9][CH:10]=1)=[O:5])[CH3:2].S(Cl)([Cl:15])(=O)=O.S([O-])([O-])(=O)=S.[Na+].[Na+]>C(#N)C>[CH2:1]([O:3][C:4]([C:6]1[S:7][C:8]([CH3:11])=[C:9]([Cl:15])[CH:10]=1)=[O:5])[CH3:2] | 1 |
[CH2:1]([O:3][C:4](=[O:9])[CH2:5][N+:6]([O-:8])=[O:7])[CH3:2].[CH3:10][Si:11](C)([CH3:15])[CH2:12]CO.O>C1C=CC=CC=1.CC(C)[O-].CC(C)[O-].CC(C)[O-].CC(C)[O-].[Ti+4]>[N+:6]([CH2:5][C:4]([O:3][CH2:1][CH2:2][Si:11]([CH3:15])([CH3:12])[CH3:10])=[O:9])([O-:8])=[O:7] | 1 |
ClC1=CC=C(C=C1)C(O)C1=C(SC(=C1)C1=CC=NC=C1)C1=NN=CN1>>ClC1=CC=C(C=C1)C(C=1C=C(SC1C1=NN=CN1)C1=CC=NC=C1)OC | 5 |
C(C1=CC=CC=C1)OC(C(C)[C@@H]1OCCCC1)=O>CO[H].[HH].[Pd]>O1[C@H](CCCC1)C(C(=O)O)C | 3 |
BrCC=1C=CC(=C(C#N)C1)Cl.COC1=CC=C(C(=O)C2CCN(CC2)C2C(NCC2)=O)C=C1>N(C)(C)C=O.C1CCCO1.[H-].[Na+]>ClC1=C(C#N)C=C(C=C1)CN1C(C(CC1)N1CCC(CC1)C(C1=CC=C(C=C1)OC)=O)=O | 3 |
C1(=CC=CC=C1)C#CCO>C1CCCO1.ClCCl.CCN(CC)CC.[Br-].[Li+]>BrCC#CC1=CC=CC=C1 | 3 |
ClC1=C(C=O)C=CC(=C1)Cl.C1(CC1)[N+]#[C-]>C1CCCO1.C(CCC)[Li]>ClC1=C(C=CC(=C1)Cl)C1C2(CC2)N=CO1 | 3 |
Br[C:2]1[CH:3]=[CH:4][C:5]([C:8]2[C:12]([C:13]3[CH:18]=[CH:17][N:16]=[CH:15][CH:14]=3)=[CH:11][N:10]([CH3:19])[N:9]=2)=[N:6][CH:7]=1.[C:20]([Si:22]([CH3:25])([CH3:24])[CH3:23])#[CH:21].O>O1CCOCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.[Cu]I>[CH3:19][N:10]1[CH:11]=[C... | 2 |
N[C@@H]([C@@H](C)CC)C(=O)O.[N+](=O)([O-])C1=CC=C(C=C1)OC(OC1=CC=C(C=C1)[N+](=O)[O-])=O>>[N+](=O)([O-])C1=CC=C(OC(=O)N[C@@H]([C@@H](C)CC)C(=O)O)C=C1 | 5 |
COC(CCCCN(C)C(CCN1CCC(CC1)OC(NC1=C(C=CC=C1)C1=CC=CC=C1)=O)=O)=O>O.[OH-].[Li+].CC(C)(C)O>C1(=C(C=CC=C1)NC(=O)OC1CCN(CC1)CCC(=O)CNCCCCC(=O)O)C1=CC=CC=C1 | 3 |
Cl[C:2]1[C:3]2[S:10][C:9]([I:11])=[CH:8][C:4]=2[N:5]=[CH:6][N:7]=1.[CH3:12][O:13][C:14]1[CH:15]=[C:16]([CH:19]=[CH:20][C:21]=1[O:22][CH3:23])[CH2:17][NH2:18].CC(O)C>Cl.CCOC(C)=O>[CH3:12][O:13][C:14]1[CH:15]=[C:16]([CH:19]=[CH:20][C:21]=1[O:22][CH3:23])[CH2:17][NH:18][C:2]1[C:3]2[S:10][C:9]([I:11])=[CH:8][C:4]=2[N:5]=[C... | 2 |
CC1=NC=C(N=C1)C1=NN=C(N1C)SC>O.C(C)(=O)O.[O-][Mn](=O)(=O)=O.[K+]>CC1=NC=C(N=C1)C1=NN=C(N1C)S(=O)(=O)C | 3 |
COC([C@@H](N)CC(C)C)=O.N([C@@H](CC(C)C)C(=O)O)C(=O)OC(C)(C)C>>N([C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)OC)C(=O)OC(C)(C)C | 3 |
Br.BrCC1=CC=NC=C1.C(C)C=1OC(=C(N1)C)C(=O)NC=1SC=C(N1)C=1C=C2CCC(NC2=CC1)=O>N(C)(C)C=O.[H-].[Na+].[Cl-].[NH4+]>C(C)C=1OC(=C(N1)C)C(=O)NC=1SC=C(N1)C=1C=C2CCC(N(C2=CC1)CC1=CC=NC=C1)=O | 3 |
NC1=NC=2C=CC=CC2C2=C1N=C(N2CC(C)C)CO>>NC1=NC=2CCCCC2C2=C1N=C(N2CC(C)C)CO | 5 |
[Cl:1][C:2]1[CH:6]=[N:5][N:4]([CH3:7])[C:3]=1[C:8]1[CH:9]=[C:10]([NH2:16])[CH:11]=[CH:12][C:13]=1[O:14][CH3:15].[Cl:17][C:18]1[CH:23]=[CH:22][C:21]([N:24]=[C:25]=[O:26])=[CH:20][CH:19]=1>>[Cl:1][C:2]1[CH:6]=[N:5][N:4]([CH3:7])[C:3]=1[C:8]1[CH:9]=[C:10]([NH:16][C:25]([NH:24][C:21]2[CH:22]=[CH:23][C:18]([Cl:17])=[CH:19][... | 1 |
C(C)(C)(C)OC(NC1CNC1)=O.O1COC2=C1C=CC(=C2)C2=CCC(CC2)=O>>C(C)(C)(C)OC(NC1CN(C1)C1CC=C(CC1)C1=CC2=C(OCO2)C=C1)=O | 5 |
C[Si](CCOCN(C1=CC(=NC=2N1N=CC2)C2CCC(CC2)=O)COCC[Si](C)(C)C)(C)C>>C[Si](CCOCN(C1=CC(=NC=2N1N=CC2I)C2CCC(CC2)=O)COCC[Si](C)(C)C)(C)C | 5 |
C[C@@H]1CCCCN1.[CH3:8][C@H:9]1[CH2:14][CH2:13][CH2:12][CH2:11][N:10]1[C:15]1[N:19]2[CH:20]=[C:21]([O:24][C@H:25]3[C:34]4[C:29](=[CH:30][CH:31]=[CH:32][CH:33]=4)[C@@H:28]([NH2:35])[CH2:27][CH2:26]3)[CH:22]=[CH:23][C:18]2=[N:17][N:16]=1>>[CH3:8][C@@H:9]1[CH2:14][CH2:13][CH2:12][CH2:11][N:10]1[C:15]1[N:19]2[CH:20]=[C:21](... | 2 |
C(OC([NH:8][CH2:9][CH2:10][CH2:11][C@H:12]([NH:16][C:17]([C:19]1[C:20](=[O:40])[N:21]([CH:27]([C:34]2[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=2)[C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)[CH:22]=[CH:23][C:24]=1[O:25][CH3:26])=[O:18])[C:13]([OH:15])=[O:14])=O)(C)(C)C.[C:41]([OH:47])([C:43]([F:46])([F:45])[F:44])=[O:42]... | 2 |
NCCCO.ClC1=C(C=C(C=C1)NC(=O)NC1=C(C=C(C=C1)OC1=NC(=NC=C1)S(=O)(=O)C)F)C(F)(F)F>C1CCCO1>FC1=C(C=CC(=C1)OC1=NC(=NC=C1)NCCCO)NC(=O)NC1=CC(=C(C=C1)Cl)C(F)(F)F | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC=1C=CC(=C(C1)S(=O)(=O)NCCCl)O>>C(C)(C)(C)OC(N(CCCl)S(=O)(=O)C1=C(C=CC(=C1)Br)O)=O | 5 |
[CH3:1][C:2]([CH3:32])([S@@:4]([NH:6][C@@H:7]([C:28]([F:31])([F:30])[F:29])[C@H:8]([N:14]=C(C1C=CC=CC=1)C1C=CC=CC=1)[C:9]([O:11][CH2:12][CH3:13])=[O:10])=[O:5])[CH3:3].O.C(O)(C(F)(F)F)=O>C1COCC1>[NH2:14][C@@H:8]([C@@H:7]([NH:6][S@:4]([C:2]([CH3:1])([CH3:32])[CH3:3])=[O:5])[C:28]([F:30])([F:31])[F:29])[C:9]([O:11][CH2:1... | 2 |
CC(CC1(OC1)C(F)(F)F)(C)C1=CC(=CC=2CCOC21)S(=O)(=O)C.CC=1C=NC=C(C1O)C>>OC(CN1C=C(C(C(=C1)C)=O)C)(CC(C)(C)C1=CC(=CC=2CCOC21)S(=O)(=O)C)C(F)(F)F | 5 |
[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:17]2[C:12](=[CH:13][C:14]([Br:18])=[CH:15][CH:16]=2)[CH2:11][CH2:10][CH2:9]1.C(N(CC)CC)C.C1(O[C:33](Cl)=[O:34])C=CC=CC=1.[CH3:36][N:37]1[CH2:42][CH2:41][NH:40][CH2:39][CH2:38]1.[C:43]([OH:50])(=[O:49])/[CH:44]=[CH:45]\[C:46]([OH:48])=[O:47]>ClCCl.C(O)C.O>[C:43]([OH... | 1 |
COC=1C=C(C(=O)O)C=CC1.Cl.N[C@H](C(=O)NC(C(C(=O)OC)O)CC1=CC=CC=C1)CC1CC1>ClCCl.C(C)(C)N(C(C)C)CC.n1nn(O)c2ccccc12.CCN=C=NCCCN(C)C>C1(CC1)C[C@@H](C(=O)NC(C(C(=O)OC)O)CC1=CC=CC=C1)NC(C1=CC(=CC=C1)OC)=O | 3 |
FC(C1=C(C=CC=C1)B(O)O)(F)F.BrC=1C=NN2C1N=CC=C2C=2C=C(C=CC2)NC(C2=CC(=CC=C2)C(F)(F)F)=O>ClCCl.C(C)(=O)OCC.C([O-])([O-])=O.[Na+].[Na+].COCCOC.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]>FC(C=1C=C(C(=O)NC2=CC(=CC=C2)C2=CC=NC=3N2N=CC3C3=C(C=CC=C3)C(F)(F)F)C=CC1)(F)F | 3 |
[CH:1]1([C:4]2[C:5]([CH2:18][N:19]3[CH2:24][CH2:23][C:22]([C:27]4[CH:32]=[CH:31][C:30]([F:33])=[CH:29][CH:28]=4)([CH2:25][OH:26])[CH2:21][CH2:20]3)=[CH:6][C:7]([F:17])=[C:8]([CH:16]=2)[C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])[CH2:3][CH2:2]1.CI.[CH3:36][Si]([N-][Si](C)(C)C)(C)C.[Li+]>O1CCCC1.C(OCC)(=O)C>[C... | 2 |
CI.ClC1=C(C=C(C(=N1)OC)CNC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)F>N(C)(C)C=O.Cl.[OH-].[Na+].[H-].[Na+]>ClC1=C(C=C(C(=N1)OC)CN(C(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)C)F | 3 |
C(C)(=O)Cl.NC1=C(C2=C(CN(CC2)C(=O)OC(C)(C)C)S1)C=1SC2=C(N1)C=C(C=C2)Br>ClCCl.C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+]>C(C)(=O)NC1=C(C2=C(CN(CC2)C(=O)OC(C)(C)C)S1)C=1SC2=C(N1)C=C(C=C2)Br | 3 |
S1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.BrC1=CC2=C(N=CN=C2N[C@H](C)C2=C(C(=CC=C2)C(F)F)F)N(C1=O)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]>FC(C=1C(=C(C=CC1)[C@@H](C)NC=1C2=C(N=CN1)N(C(C(=C2)C=2CCSCC2)=O)C)F)F | 3 |
C(OC(=O)[NH:10][C@@H:11]1[CH2:16][CH2:15][CH2:14][CH2:13][C@H:12]1[CH2:17][N:18]1[CH2:23][CH2:22][CH2:21][CH2:20][CH2:19]1)C1C=CC=CC=1>[OH-].[K+].CO>[N:18]1([CH2:17][C@@H:12]2[CH2:13][CH2:14][CH2:15][CH2:16][C@H:11]2[NH2:10])[CH2:23][CH2:22][CH2:21][CH2:20][CH2:19]1 | 2 |
BrC1=C(C=CC(=C1)Cl)[N+](=O)[O-].NC1=NC(=C2NC(N(C2=N1)C1CCOCC1)=O)C1=CC=NC=C1>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CS(=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>ClC=1C=CC(=C(C1)NC1=NC(=C2NC(N(C2=N1)C1CCOCC1)=O)C1=CC=NC=C1)[N+](=O)[O-... | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC=1N=CSC1[C@H]([C@@H](CCC=C)C1=C(C(=CC=C1)F)F)N>>BrC=1N=CSC1[C@H]([C@@H](CCC=C)C1=C(C(=CC=C1)F)F)NC(OC(C)(C)C)=O | 5 |
[N:1]1[CH:6]=[CH:5][N:4]=[CH:3][C:2]=1[NH:7][C:8]([NH:10]C(=O)C1C=CC=CC=1)=[S:9]>[OH-].[Na+]>[N:1]1[CH:6]=[CH:5][N:4]=[CH:3][C:2]=1[NH:7][C:8]([NH2:10])=[S:9] | 1 |
BrC(C(=O)OCC)C.FC=1C=C(COC=2C=C3N(C(N2)=O)CC2N3CCNC2)C=CC1F>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>FC=1C=C(COC=2C=C3N(C(N2)=O)CC2N3CCN(C2)C(C(=O)OCC)C)C=CC1F | 3 |
N1(CCOCC1)C1=CC=C(C=C1)B(O)O.BrC=1C=C2C(=NN(C2=CC1)CC(=O)OC(C)(C)C)C(N)=O>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(N)(=O)C1=NN(C2=CC=C(C=C12)C1=CC=C(C=C1)N1CCOCC1)CC(=O)OC(C)(C)C | 3 |
[CH3:1][C:2]([O:4][C:5]1[S:9][C:8]2[CH2:10][CH2:11][N:12]([CH:14]([C:22]([CH:24]3[CH2:26][CH2:25]3)=[O:23])[C:15]3[CH:16]=[CH:17][CH:18]=[CH:19][C:20]=3[F:21])[CH2:13][C:7]=2[CH:6]=1)=[O:3].[Cl:27]CCl.Cl>C(O)(C)C>[CH3:1][C:2]([O:4][C:5]1[S:9][C:8]2[CH2:10][CH2:11][N:12]([CH:14]([C:22]([CH:24]3[CH2:26][CH2:25]3)=[O:23])... | 2 |
C(#N)C1=C(OC[C@@](CC(C)C)(C)NC(OC(C)(C)C)=O)C=CC(=C1)C1=C2C(=NC=C1)NC(=C2)C>CO[H].C(=O)(C(F)(F)F)O>N[C@](COC1=C(C#N)C=C(C=C1)C1=C2C(=NC=C1)NC(=C2)C)(CC(C)C)C | 3 |
Br[C:2]1[N:6]([S:7]([C:10]2[CH:11]=[N:12][CH:13]=[CH:14][CH:15]=2)(=[O:9])=[O:8])[CH:5]=[C:4]([CH2:16][N:17]([CH3:25])[C:18](=[O:24])[O:19][C:20]([CH3:23])([CH3:22])[CH3:21])[CH:3]=1.[Cl:26][C:27]1[C:32](B(O)O)=[CH:31][CH:30]=[CH:29][N:28]=1.C(=O)([O-])[O-].[Na+].[Na+]>COCCOC.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=C... | 1 |
C(C)(C)(C)OC(NC1=C(C(=CC=C1)Cl)CC(C)=O)=O>ClCCl.C(=O)(C(F)(F)F)O>ClC=1C(=C(C=CC1)N)C.ClC1=C2C=C(NC2=CC=C1)C | 3 |
BrC=1C(=CC2=C(C=3N=C(SC3CCO2)C(=O)O)C1)F>C1CCCO1.C(C)(C)N(C(C)C)CC.[Cl-].[NH4+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>BrC=1C(=CC2=C(C=3N=C(SC3CCO2)C(=O)N)C1)F | 3 |
[NH2:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[CH2:10][C@H:9]([OH:12])[CH2:8][CH2:7]2.[F:13][C:14]([F:32])([F:31])[O:15][C:16]1[CH:21]=[CH:20][C:19]([C:22]2[CH:30]=[CH:29][C:25]([C:26](O)=[O:27])=[CH:24][N:23]=2)=[CH:18][CH:17]=1>>[OH:12][C@H:9]1[CH2:10][C:11]2[C:2]([NH:1][C:26](=[O:27])[C:25]3[CH:29]=[CH:30][C:22]([C... | 2 |
[H-].[Na+].Br[C:4]1[C:5]([OH:11])=[N:6][CH:7]=[C:8]([Cl:10])[CH:9]=1.[H][H].C([Li])(C)(C)C.CN([CH:22]=[O:23])C>C1COCC1>[Cl:10][C:8]1[CH:9]=[C:4]([CH:22]=[O:23])[C:5]([OH:11])=[N:6][CH:7]=1 | 1 |
[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[CH:20]=[CH:19][N:18]=[C:17]([NH:21][C@H:22]([C:30]([O:32]C(C)(C)C)=[O:31])[CH2:23][C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[N:16]=2)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Li+].[OH-]>O1CCCC1.C(O)C>[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([C:15]2... | 2 |
C(C=C)OC1=CC=C(C=C1)C1=NOC(=C1C(=O)OCC)C>O.C1CCCO1.[OH-].[Li+]>C(C=C)OC1=CC=C(C=C1)C1=NOC(=C1C(=O)O)C | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)OC1=C(C=C(C=C1)F)Cl>Cl.O1CCOCC1>Cl.ClC1=C(OC2CCNCC2)C=CC(=C1)F | 3 |
COC=1C=C2CCNCC2=CC1>>Br.OC=1C=C2CCNCC2=CC1 | 5 |
COCCC=O.NC1=C(C=O)C=C(N=C1OCC1=CC=CC=C1)C>CO[H].C[O-].[Na+].[Cl-].[NH4+]>C(C1=CC=CC=C1)OC=1N=C(C=C2C=C(C=NC12)COC)C | 3 |
FC=1C(=C(C(=O)O)C=CC1F)NC1=C(C=C(C=C1)C#C)F>C1CCCO1.[HH].[Pd]>C(C)C1=CC(=C(C=C1)NC1=C(C(=O)O)C=CC(=C1F)F)F | 3 |
ClC1=NC=NC(=N1)Cl.CNC1=CC(=CC=C1)Cl>CC#N.C([O-])([O-])=O.[K+].[K+]>CN1C(N=C(N=C1)NC1=CC(=CC=C1)Cl)Cl | 3 |
O1CCOC12CCN(CC2)C2=C(C=C(C=C2)[N+](=O)[O-])F>[HH].C(C)(=O)OCC.[Pd]>NC=1C=CC(=C(C1)F)N1CCC2(OCCO2)CC1 | 3 |
FC1=C(C(=O)O)C(=CC=C1OC)C>>FC1=C(C(=O)O)C(=CC=C1O)C | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[CH:13]=[CH:12][C:11]([CH2:14][CH2:15][CH:16]([OH:18])[CH3:17])=[CH:10][CH:9]=1.FC(F)(F)C([O-])=O.[NH+]1C=CC=CC=1.C1(N=C=NC2CCCCC2)CCCCC1>CS(C)=O>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[CH:13]=[CH:12][C:11]([CH2:14][CH2:15][C:16](=[O:18])[CH3:17])=[CH:10][C... | 1 |
B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.BrC=1C=C2C(CN(C(C2=CC1)=O)C[C@@H](O)C1N(CC2=CC=CC=C2C1)C(=O)OC(C)(C)C)(C)C>CN(C(C)=O)C.C(C)(=O)[O-].[K+].[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>CC1(CN(C(C2=CC=C(C=C12)B1OC(C(O1)(C)C)(C)C)=O)C[C@@H](O)C1N(CC2=CC=CC=C2C1)C(=O)OC(C)(C)... | 3 |
[CH2:1]([C:5]1[N:6]([CH2:20][C:21]2[CH:26]=[CH:25][C:24]([C:27]3[C:28]([C:33]#[N:34])=[CH:29][CH:30]=[CH:31][CH:32]=3)=[CH:23][CH:22]=2)[C:7](=[O:19])[C:8]([CH2:12][C:13](=[O:18])[C:14]([CH3:17])([CH3:16])[CH3:15])=[C:9]([CH3:11])[N:10]=1)[CH2:2][CH2:3][CH3:4].C(OCC)(=O)C.O>C(O)C>[CH2:1]([C:5]1[N:6]([CH2:20][C:21]2[CH:... | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)CN.CNC(=O)Cl>O.ClCCl.CCN(CC)CC>CNC(NCC1CCN(CC1)C(=O)OC(C)(C)C)=O | 3 |
C(C)(C)I.N1N=CC2=CC(=CC=C12)C(=O)OC>>C(C)(C)N1N=CC2=CC(=CC=C12)C(=O)OC | 5 |
[CH2:1]([C:3]1[C:11]2[C:6](=[N:7][CH:8]=[N:9][C:10]=2[C:12]2[CH:13]=[C:14]([C:19]3([CH2:23][NH:24]C(=O)OC(C)(C)C)[CH2:22][CH2:21][CH2:20]3)[CH:15]=[C:16]([F:18])[CH:17]=2)[N:5](C(C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[N:4]=1)[CH3:2].C([SiH](CC)CC)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[CH2:1]([C:3]1[C:11]2[C:6](=[N:7][CH:8]=[N:9][C... | 2 |
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([F:8])[C:3]=1[C:9]1[CH:14]=[C:13]([CH3:15])[C:12]([NH2:16])=[C:11]([NH2:17])[CH:10]=1.[O:18]1[C:22]2([CH2:27][CH2:26][CH2:25][CH2:24][CH2:23]2)[CH2:21][C:20]([CH:28]=O)=[N:19]1.O>CN(C=O)C>[CH3:15][C:13]1[C:12]2[NH:16][C:28]([C:20]3[CH2:21][C:22]4([CH2:23][CH2:24][CH2:25][CH2:26][CH2... | 1 |
[CH3:1][C:2]1[CH:24]=[CH:23][C:5]([C:6]([N:8]2[CH2:13][CH2:12][CH:11]([C:14]3[CH:22]=[CH:21][C:17]([C:18]([OH:20])=O)=[CH:16][CH:15]=3)[CH2:10][CH2:9]2)=[O:7])=[CH:4][C:3]=1[N+:25]([O-:27])=[O:26].[CH3:28][NH:29][CH3:30].CCN(C(C)C)C(C)C.CCN=C=NCCCN(C)C>C1COCC1.CN(C1C=CN=CC=1)C.C(Cl)Cl>[CH3:28][N:29]([CH3:30])[C:18](=[O... | 2 |
C1NCCC2=CC(=CC=C12)C(=O)[C@H]1C(CCC[C@@H]1C)(C)C>C1CCCO1.C[Li]>C1NCCC2=CC(=CC=C12)[C@](C)(O)[C@H]1C(CCC[C@@H]1C)(C)C | 3 |
NC(CC(C1=CC=C(C=C1)Cl)NC(OC(C)(C)C)=O)=O>>NC(CC(=O)N)C1=CC=C(C=C1)Cl | 5 |
[Cl:1][C:2]1[CH:22]=[CH:21][C:5]([CH2:6][S:7](/[CH:10]=[CH:11]/[C:12]2[CH:20]=[CH:19][C:15]([C:16]([OH:18])=[O:17])=[CH:14][CH:13]=2)(=[O:9])=[O:8])=[CH:4][CH:3]=1>CO.CCOC(C)=O.[Pd]>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:6][S:7]([CH2:10][CH2:11][C:12]2[CH:13]=[CH:14][C:15]([C:16]([OH:18])=[O:17])=[CH:19][CH:20]=2)(=[O:9])... | 2 |
[H][C@]25/C=C(COCc1ccccc1)\C=C/[C@@]2(C#C[Si](C)(C)C)[C@H](OCc3ccccc3)[C@@H]4OC(C)(C)O[C@@H]45>CCO[H].[Zn].ClC1=C2C(OC3(C4=CC(=C(C(=C4OC=4C(=C(C(=CC34)I)O)I)I)O)I)C2=C(C(=C1Cl)Cl)Cl)=O>[H][C@]25[C@H](O)/C(COCc1ccccc1)=C\[C@H](O)[C@@]2(C#C[Si](C)(C)C)[C@H](OCc3ccccc3)[C@@H]4OC(C)(C)O[C@@H]45 | 3 |
[C:1]([C:9]1[CH:41]=[CH:40][C:12]2[N:13]([CH2:17][CH2:18][O:19][C:20]3[CH:25]=[CH:24][C:23]([CH2:26][CH:27]([NH:32][C:33]([O:35][CH2:36][CH2:37][CH2:38][CH3:39])=[O:34])[C:28]([O:30][CH3:31])=[O:29])=[CH:22][CH:21]=3)[C:14](=[O:16])[S:15][C:11]=2[CH:10]=1)(=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:42][O:43][NH2:... | 1 |
C1(=CC=C(C=C1)S(=O)(=O)OC1CN(CCC1)C(=O)OC(C)(C)C)C.NC1=NNC(=C1C#N)C1=CC=C(C=C1)OC1=CC=CC=C1>>NC1=C(C(=NN1C1CN(CCC1)C(=O)OC(C)(C)C)C1=CC=C(C=C1)OC1=CC=CC=C1)C#N | 5 |
NC1=C(C=CC=C1)O.C(C)(=O)OCC1=NC2=C(N1C1CCOCC1)C=CC(=C2)C(=O)O>N(C)(C)C=O.C1CCCO1.C(C)(C)NC(C)C.C(C(=O)Cl)(=O)Cl>C(C)(=O)OCC1=NC2=C(N1C1CCOCC1)C=CC(=C2)C(=O)NC2=C(C=CC=C2)O | 3 |
BrC1C=CC=CC=1[N+]([O-])=O.C([N:18]1[CH2:22][CH2:21][CH:20]([C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=2[N+:29]([O-:31])=[O:30])[CH2:19]1)C1C=CC=CC=1>>[N+:29]([C:24]1[CH:25]=[CH:26][CH:27]=[CH:28][C:23]=1[CH:20]1[CH2:21][CH2:22][NH:18][CH2:19]1)([O-:31])=[O:30] | 1 |
[Si](C)(C)(C(C)(C)C)OC(C(=O)O[Si](C)(C)C(C)(C)C)(C(F)(F)F)C(F)(F)F.FC1=C(N)C=CC(=C1)SC1=CC=C(C=C1)SC>N(C)(C)C=O.ClCCl.c1ccncc1.C(C(=O)Cl)(=O)Cl>FC1=C(C=CC(=C1)SC1=CC=C(C=C1)SC)NC(C(C(F)(F)F)(C(F)(F)F)O[Si](C)(C)C(C)(C)C)=O | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.NC(C(O)C=1SC=CN1)C>>C[C@@H]1NC(O[C@H]1C=1SC=CN1)=O | 5 |
O/[CH:2]=[CH:3]/[C:4]([C:6]1[CH:23]=[CH:22][C:21]([O:24][CH3:25])=[CH:20][C:7]=1[O:8][CH2:9][C:10]1[CH:19]=[CH:18][CH:17]=[CH:16][C:11]=1[C:12]([O:14][CH3:15])=[O:13])=[O:5].[CH2:26]([NH:28][CH2:29][CH3:30])[CH3:27]>C1(C)C=CC=CC=1>[CH2:26]([N:28]([CH2:29][CH3:30])/[CH:2]=[CH:3]/[C:4]([C:6]1[CH:23]=[CH:22][C:21]([O:24][... | 1 |
Br[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][N:3]=1.[CH:8]1([NH:14][C:15]2[N:23]=[C:22]([NH:24][C:25]3[CH:30]=[CH:29][C:28]([C:31]4[CH2:32][CH2:33][NH:34][CH2:35][CH:36]=4)=[CH:27][C:26]=3[O:37][CH3:38])[N:21]=[C:20]3[C:16]=2[N:17]=[CH:18][NH:19]3)[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]1.CC([O-])(C)C.[Na+].CC1(C)C2C(=C(P(C3C=CC=... | 2 |
Cl.CC=1N=C2N(C=CC(=C2)C2=C(C=CC(=N2)C#N)C=2C=NNC2)C1.CC1=CC=C(C=C1)S(=O)(=O)OCC1(CCC1)O>N(C)(C)C=O.O>OC1(CCC1)CN1N=CC(=C1)C=1C=CC(=NC1C1=CC=2N(C=C1)C=C(N2)C)C#N | 3 |
[O:1]=[S:2]1(=[O:25])[CH2:7][CH2:6][N:5]([CH2:8][CH2:9][CH2:10][O:11][C:12]2[CH:21]=[C:20]3[C:15]([C:16](=O)[NH:17][CH:18]=[N:19]3)=[CH:14][C:13]=2[O:23][CH3:24])[CH2:4][CH2:3]1.S(Cl)([Cl:28])=O.CN(C=O)C>C1(C)C=CC=CC=1>[Cl:28][C:16]1[C:15]2[C:20](=[CH:21][C:12]([O:11][CH2:10][CH2:9][CH2:8][N:5]3[CH2:6][CH2:7][S:2](=[O:... | 1 |
[CH3:1][C:2]([S@:5]([NH2:7])=[O:6])([CH3:4])[CH3:3].CC(S(N)=O)(C)C.[CH:15]1([CH:18]=O)[CH2:17][CH2:16]1.C1(C=O)CCCCC1>>[CH:15]1([CH:18]=[N:7][S@@:5]([C:2]([CH3:4])([CH3:3])[CH3:1])=[O:6])[CH2:17][CH2:16]1 | 2 |
[C:1]([O:5][C:6]([N:8]([CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[C:19]([C:23]2[CH2:27][CH2:26][CH2:25][CH:24]=2)[CH:18]=1)[C:9](=[O:15])[O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:7])([CH3:4])([CH3:3])[CH3:2]>C(OCC)(=O)C.[C].[Pd]>[C:11]([O:10][C:9]([N:8]([CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[C:19]([CH:23]2[CH2:24][CH2:2... | 1 |
C1(COCC(=O)O1)=S.C(C1=CC=CC=C1)OC(=O)NC1(CC1)C(=O)OC(C)(C)C>ClCCl>CN1C(N(CC1=O)CCNC(CSCC(=O)O)=O)=O | 3 |
[O:1]=[C:2]1[CH2:7][NH:6][CH2:5][CH2:4][N:3]1[CH:8]1[CH2:17][CH2:16][C:15]2[CH:14]=[C:13]([C:18]#[N:19])[CH:12]=[CH:11][C:10]=2[CH2:9]1.[Cl:20][C:21]1[C:29]2[CH2:28][O:27][C:26](=[O:30])[C:25]=2[CH:24]=[CH:23][C:22]=1[CH2:31][CH:32]=O>>[Cl:20][C:21]1[C:29]2[CH2:28][O:27][C:26](=[O:30])[C:25]=2[CH:24]=[CH:23][C:22]=1[CH... | 1 |
C(CCCCCCCCCCC)SCCCO>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.C(Br)(Br)(Br)Br>BrCCCSCCCCCCCCCCCC | 3 |
COC=1C=CC=2C(C3C(CNC3)C2C1)CC>ClCCl.ClC(=O)OCC>OC=1C=CC=2C(C3C(CNC3)C2C1)CC | 3 |
[C:1]([C:3]1[CH:4]=[CH:5][C:6]([C@@H:12]2[C:17]3[C:18](=[O:21])[CH2:19][CH2:20][C:16]=3[N:15]([C:22]3[CH:27]=[CH:26][CH:25]=[C:24]([C:28]([F:31])([F:30])[F:29])[CH:23]=3)[C:14](=[O:32])[N:13]2[CH3:33])=[C:7]([CH:11]=1)[C:8]([O-])=[O:9])#[N:2].C[N:35](C)C=O.C(N(CC)C(C)C)(C)C.[Cl-].N>C(OCC)(=O)C.O>[C:1]([C:3]1[CH:4]=[CH:... | 2 |
NC1=C(C(=O)OC)C=C(C=C1)N1C[C@H]([C@H](CC1)NC(=O)OCC1=CC=CC=C1)OC>ClCCl.CCN(CC)CC.C(C)(=O)Cl>C(C)(=O)NC1=C(C(=O)OC)C=C(C=C1)N1C[C@H]([C@H](CC1)NC(=O)OCC1=CC=CC=C1)OC | 3 |
[Br:1][C:2]1[CH:7]=[C:6]([O:8][C:9]([F:12])([F:11])[F:10])[CH:5]=[CH:4][C:3]=1[C:13]1[O:14]CC(C)(C)N=1.Cl.[OH2:21]>>[Br:1][C:2]1[CH:7]=[C:6]([O:8][C:9]([F:10])([F:11])[F:12])[CH:5]=[CH:4][C:3]=1[C:13]([OH:14])=[O:21] | 1 |
C1(CCCCC1)S.BrC(C(=O)OCC)(C)C>CCO[H].[OH-].[K+]>C(C)OC(C(C)(C)SC1CCCCC1)=O | 3 |
C(C(C)(C)C)(=O)OCN1C=CC2=C1N=C(N=C2OC2=CC(=CC=C2)[N+](=O)[O-])NC2=CC(=C(C=C2)OCCOC)F.FCCN1C[C@H](CC1)N(C1=CC=C(C=C1)N)C>>FCCN1C[C@H](CC1)N(C1=CC=C(C=C1)NC=1N=C(C2=C(N1)NC=C2)OC=2C=C(C=CC2)NC(C=C)=O)C | 5 |
[CH3:1][O:2][C:3](=[O:32])[CH2:4][CH2:5][CH2:6][N:7]([CH2:9][CH2:10][CH2:11][CH2:12][NH:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[S:20](=[O:31])(=[O:30])[NH:21][C:22]([C@@:24]1([NH2:29])[CH2:26][C@H:25]1[CH:27]=[CH2:28])=[O:23])[CH3:8].[C:33]([O:37][C:38]([N:40]1[CH2:44][C@H:43]([O:45][C:46]([N:48]2[CH2:56][C:55... | 2 |
Cl.[CH3:2][N:3]([CH2:5][CH:6]1[CH2:14][C:13]2[C:8](=[CH:9][CH:10]=[C:11]([O:15]C)[CH:12]=2)[C:7]1([C:18]1[CH:19]=[N:20][CH:21]=[CH:22][CH:23]=1)O)[CH3:4]>Br.C(O)(=O)C>[CH3:4][N:3]([CH2:5][C:6]1[CH2:14][C:13]2[C:8](=[CH:9][CH:10]=[C:11]([OH:15])[CH:12]=2)[C:7]=1[C:18]1[CH:19]=[N:20][CH:21]=[CH:22][CH:23]=1)[CH3:2] | 1 |
[F:1][CH:2]1[CH2:6][CH2:5][CH:4]([C:7]([OH:9])=O)[CH2:3]1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.C(N(C(C)C)C(C)C)C.[F:43][C:44]1[CH:45]=[C:46]([CH2:61][N:62]2[CH2:67][CH2:66][NH:65][C@@H:64]([CH3:68])[CH2:63]2)[C:47]([CH3:60])=[C:48]([NH:50][C:51](=[O:59])[C:52]2[CH:57]=[CH:56][C:55]([CH3:58])=[N:54][CH... | 2 |
O=C1N=C(SC2=C1C=CC=C2)C2=CC(=CC(=N2)CCC(=O)OC(C)(C)C)S(=O)(=O)C>>O=C1N=C(SC2=C1C=CC=C2)C2=CC(=CC(=N2)CCC(=O)O)S(=O)(=O)C | 5 |
N1=CC(=CC=C1)B(O)O.BrC=1C=C(C2=C(CN(CO2)C(C)(C)C)C1)Br>>C(C)(C)(C)NCC1=C(C(=CC(=C1)C=1C=NC=CC1)C=1C=NC=CC1)O | 5 |
C1(=CC=C(C=C1)C(=O)Cl)C.COC=1C=C2C=C(NC2=CC1)C>>COC=1C=C2C(=C(NC2=CC1)C)C(=O)C1=CC=C(C=C1)C | 5 |
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