smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Cl:1][C:2]1[C:9]([O:10][CH3:11])=[CH:8][CH:7]=[C:6]([Cl:12])[C:3]=1[CH:4]=[O:5].[BH4-].[Na+]>C(O)C>[Cl:1][C:2]1[C:9]([O:10][CH3:11])=[CH:8][CH:7]=[C:6]([Cl:12])[C:3]=1[CH2:4][OH:5] | 1 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCCCC1=CC=C(OC(CO)(C)C)C=C1>>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCCCC1=CC=C(OC(C=O)(C)C)C=C1 | 5 |
FC1=CC(=C(N)C=C1[N+](=O)[O-])OC.C12(CC(C1)C2)N2N=C(C1=CC=CC=C21)C2=NC(=NC=C2)S(=O)(=O)C>C1CCCO1.[H-].[Na+]>C12(CC(C1)C2)N2N=C(C1=CC=CC=C21)C2=NC(=NC=C2)NC2=C(C=C(C(=C2)[N+](=O)[O-])F)OC | 3 |
Cl.[NH2:2][CH2:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[N:14]=C(C)O[N:11]=2)=[CH:6][C:5]=1[NH:16][CH2:17][C:18]([O:20]CC1C=CC=CC=1)=[O:19].[OH:28][C:29]1[CH:30]=[C:31]([CH:35]=[CH:36][CH:37]=1)[C:32](O)=[O:33]>>[C:10]([C:7]1[CH:8]=[CH:9][C:4]([CH2:3][NH:2][C:32](=[O:33])[C:31]2[CH:35]=[CH:36][CH:37]=[C:29]([OH:28])[CH:30]=2)... | 1 |
CC1=C(SC(=C1)S(=O)(=O)C)C(=O)OC>CO[H].ClCCl.[OH-].[Na+]>CC1=C(SC(=C1)S(=O)(=O)C)C(=O)O | 3 |
CS(=O)(=O)Cl.C(C)(=O)OCC.[Cl-].[Na+].O.C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1C=NC(=C1)C(C)O>ClCCl.C(C)(C)N(C(C)C)CC>CS(=O)(=O)OC(C)C=1N=CN(C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
[CH3:1][N:2]1[C:7](=[O:8])[C:6]([N+:9]([O-])=O)=[C:5]([C:12]2[CH:17]=[CH:16][N:15]=[CH:14][CH:13]=2)[N:4]=[C:3]1[CH:18]1[CH2:23][CH2:22][N:21]([CH3:24])[CH2:20][CH2:19]1>CO.[Pd]>[NH2:9][C:6]1[C:7](=[O:8])[N:2]([CH3:1])[C:3]([CH:18]2[CH2:19][CH2:20][N:21]([CH3:24])[CH2:22][CH2:23]2)=[N:4][C:5]=1[C:12]1[CH:17]=[CH:16][N:... | 1 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)CC(=O)Cl>>C(C1=CC=CC=C1)OC1=CC=C(C=C1)CC(=NO)P(OCC)(OCC)=O | 5 |
Cl[C:2]1[CH:3]=[CH:4][C:5]2[N:11]3[CH2:12][C@H:8]([CH2:9][CH2:10]3)[NH:7][C:6]=2[N:13]=1.[CH2:14]([C@H:16]1[O:21][CH2:20][CH2:19][NH:18][CH2:17]1)[CH3:15].CC([O-])(C)C.[K+]>COCCOC.O>[CH2:14]([C@H:16]1[O:21][CH2:20][CH2:19][N:18]([C:2]2[CH:3]=[CH:4][C:5]3[N:11]4[CH2:12][C@H:8]([CH2:9][CH2:10]4)[NH:7][C:6]=3[N:13]=2)[CH2... | 2 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.COCCCOC=1C=C(C[C@@H](C[C@@H](C(=O)OC)N)C(C)C)C=CC1OC>ClCCl>COC(=O)[C@H](C[C@@H](C(C)C)CC1=CC(=C(C=C1)OC)OCCCOC)NC(OC(C)(C)C)=O | 3 |
[S-]C#N.[Na+].ClC(C#N)C1=C(C(=CC=C1)Cl)Cl>CO[H]>ClC1=C(C(=CC=C1)C(SC#N)[N+]#[C-])Cl | 3 |
OC=1C=CC=C2C=C(C(OC12)=O)C(=O)O.N1C=CC2=CC=C(C=C12)C=1C=C(C=CC1)N>>N1C=CC2=CC=C(C=C12)C=1C=C(C=CC1)NC(=O)C=1C(OC2=C(C=CC=C2C1)O)=O | 5 |
C(=O)(OC(C)(C)C)NC(=NC(=O)OC(C)(C)C)N1N=CC=C1.N[C@H]1[C@H]([C@@H]([C@]2(CCCC([C@@H]2C1)(C)C)C)C(=O)C=1C=C(C=C(C1)O)O)C>>OC=1C=C(C=C(C1)O)C(=O)[C@H]1[C@@H]([C@@H](C[C@H]2C(CCC[C@]12C)(C)C)N/C(/NC(OC(C)(C)C)=O)=N/C(=O)OC(C)(C)C)C | 5 |
FC(C=1C=C(C=CC1)S(=O)(=O)Cl)(F)F.BrC=1C=CC(=C(N)C1)F>c1ccncc1>BrC=1C=CC(=C(C1)NS(=O)(=O)C1=CC(=CC=C1)C(F)(F)F)F | 3 |
[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][N:2]=1.[CH2:11]([N:18]1[C:26]2[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=2)[C:20](=[O:27])[C:19]1=[O:28])[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.FC(F)(F)S(O[C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][C:36]=1[Si](C)(C)C)(=O)=O.[F-].[K+].O1CCOCCOCCOCCOCCOCC1>C1CO... | 2 |
[C:1]1([C:15](O)=[O:16])[C:14]2[C:5](=[CH:6][C:7]3[C:12]([CH:13]=2)=[CH:11][CH:10]=[CH:9][CH:8]=3)[CH:4]=[CH:3][CH:2]=1.C(Cl)(=O)C(Cl)=O.Cl.[F:25][C:26]1[CH:31]=[CH:30][C:29]([CH:32]([OH:46])[CH:33]([NH2:45])[CH2:34][C:35]2[CH:40]=[CH:39][C:38]([C:41]([F:44])([F:43])[F:42])=[CH:37][CH:36]=2)=[CH:28][CH:27]=1.C(=O)([O-]... | 1 |
ClCC([O:5][CH:6]([CH2:41][O:42]C(=O)CCl)[CH2:7][NH:8][C:9](=[O:40])[C:10]1[C:31]([I:32])=[C:30]([NH:33][C:34](=[O:37])[CH2:35][Cl:36])[C:29]([I:38])=[C:12]([C:13]([NH:15][CH2:16][CH:17]([O:24]C(=O)CCl)[CH2:18][O:19]C(=O)CCl)=[O:14])[C:11]=1[I:39])=O.[OH-].[Na+].O.Cl>CN(C)C(=O)C>[OH:5][CH:6]([CH2:41][OH:42])[CH2:7][NH:8... | 1 |
C(CCO)O.COC([C@H]1N(CC(C1)=O)C(=O)OCC1=CC=CC=C1)=O.C[C@@H]1OC2(C[C@H](N(C2)C([C@@H](NC(=O)OC)C(C)C)=O)C(=O)OC)O[C@H](C1)C>>C1N([C@@H](CC12OCCCO2)C(=O)OC)C(=O)OCC2=CC=CC=C2 | 5 |
F[C@H]1CN(CC[C@H]1O)C1=NC=CC(=C1)NC=1N=CC2=C(N1)C(=CN=C2N(C(OC(C)(C)C)=O)C)C(C)C>ClCCl.C(=O)(C(F)(F)F)O>F[C@H]1CN(CC[C@H]1O)C1=NC=CC(=C1)NC=1N=CC2=C(N1)C(=CN=C2NC)C(C)C | 3 |
S1C(=CC=C1)CC(=O)O.C(CCC)C=1N(C(=CN1)C=O)CC1=C(C=CC=C1)Cl>O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OC(C)=O>C(CCC)C=1N(C(=CN1)/C=C(\C(=O)O)/C=1SC=CC1)CC1=C(C=CC=C1)Cl | 3 |
C(C)(C)(C)OC(=O)N1CC(C(CC1)OC)CN=[N+]=[N-]>[HH].[HH].C(C)(=O)OCC.[Pd]>C(C)(C)(C)OC(=O)N1CC(C(CC1)OC)CN | 3 |
[CH2:1]([O:8][C:9]1[CH:18]=[C:17]2[C:12]([C:13](=O)[NH:14][CH:15]=[N:16]2)=[CH:11][C:10]=1[O:20][CH3:21])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.S(Cl)([Cl:24])=O>CN(C=O)C>[CH2:1]([O:8][C:9]1[CH:18]=[C:17]2[C:12]([C:13]([Cl:24])=[N:14][CH:15]=[N:16]2)=[CH:11][C:10]=1[O:20][CH3:21])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]... | 1 |
NC1=C(C(=C(C#N)C=C1F)F)Br>>NC1=C(C(=C(C=O)C=C1F)F)Br | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:10]=[N:11][CH:12]=[C:13]3[C:18]=2[N:17]=[C:16]([C:19]([OH:21])=O)[CH:15]=[CH:14]3)=[CH:5][CH:4]=1.C(N1C=CN=C1)([N:24]1C=CN=C1)=O.N.CO>ClCCl>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([C:9]2[CH:10]=[N:11][CH:12]=[C:13]3[C:18]=2[N:17]=[C:16]([C:19]([NH2:24])=[O:21])[CH:15]=[CH:14]... | 2 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC=1C=C(SC1)C(=O)O>>OCC=1C=C(SC1)C(=O)OC | 5 |
N1=C2C(=CC=C1)CN(C2)CCC=2N=C1N(C(=NC=3C(=CC=CC13)OC)NCC1=C(C=C(C=C1)OC)OC)C2>C(=O)(C(F)(F)F)O>N1=C2C(=CC=C1)CN(C2)CCC=2N=C1N(C(=NC=3C(=CC=CC13)OC)N)C2 | 3 |
CC1=NC=C(C=C1)N1C(=NC=C1C1=C(C=C(C=C1F)F)F)C>>ClC=1N=C(N(C1C1=C(C=C(C=C1F)F)F)C=1C=CC(=NC1)C)C | 5 |
ClC1=C(CN2CCNCC2)C=CC(=C1)Cl.O=C1N(CCC1(C1=CC=CC=C1)C1=CC=CC=C1)CC(=O)O>ClCCl.Cl.C(C)N=C=NCCCN(C)C>ClC1=C(CN2CCN(CC2)C(CN2C(C(CC2)(C2=CC=CC=C2)C2=CC=CC=C2)=O)=O)C=CC(=C1)Cl | 3 |
Br.[Br:2][CH2:3][CH2:4][NH2:5].Cl[C:7]([O:9][CH:10]([CH3:12])[CH3:11])=[O:8].C(N(CC)CC)C>ClCCl>[CH:10]([O:9][C:7](=[O:8])[NH:5][CH2:4][CH2:3][Br:2])([CH3:12])[CH3:11] | 1 |
[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7](B(O)O)=[CH:8][CH:9]=2)[CH:4]=[N:3]1.Br[C:15]1[CH:16]=[C:17]([C:38]([O:40][CH3:41])=[O:39])[C:18]2[N:19]([CH2:29][C:30]3[CH:35]=[CH:34][C:33]([O:36][CH3:37])=[CH:32][CH:31]=3)[C:20]3[CH:21]=[C:22]([Cl:28])[CH:23]=[CH:24][C:25]=3[C:26]=2[N:27]=1.[O-]P([O-])([O-])=O.[K+].[K+].[K+].C1... | 1 |
[CH2:1]([N:8]([CH2:22][C:23]([O:25]CC)=O)[C:9]1[C:18]([N+:19]([O-])=O)=[CH:17][C:12]([C:13]([O:15][CH3:16])=[O:14])=[CH:11][N:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.P(OC1C=CC=CC=1)(OC1C=CC=CC=1)OC1C=CC=CC=1.[H][H]>ClCCl.[NH4+].[O-][V](=O)=O.[Pt]>[CH2:1]([N:8]1[CH2:22][C:23](=[O:25])[NH:19][C:18]2[CH:17]=[C:12](... | 1 |
N[C@@H]1CN(CC1)CC1=CC=CC=C1.C1(CCCC1)C(C(=O)O)(C1=CC=CC=C1)O>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.CN1CCOCC1>C1(CCCC1)C(C(=O)N[C@@H]1CN(CC1)CC1=CC=CC=C1)(C1=CC=CC=C1)O | 3 |
N(C)OC.C(C)(C)(C)OC(=O)N1C[C@H](OCC1)C(=O)O>ClCCl.Cl.C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(C)(C)OC(=O)N1C[C@H](OCC1)C(N(C)OC)=O | 3 |
BrC=1C=C2C(=CN(C2=C(C1)C(=O)OC)C(=O)OC(C)(C)C)C1CCS(CC1)(=O)=O.BrC=1C=C2C(=CN(C2=C(C1)C(=O)OCC)C(=O)OC(C)(C)C)C1CCS(CC1)(=O)=O>>BrC=1C=C2C(=CNC2=C(C1)C(=O)O)C1CCS(CC1)(=O)=O | 5 |
[CH:1](=O)[C:2]1[C:3](=[CH:5][CH:6]=[CH:7][CH:8]=1)[OH:4].[NH2:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[SH:17].S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+]>CN(C=O)C.O>[OH:4][C:3]1[CH:5]=[CH:6][CH:7]=[CH:8][C:2]=1[C:1]1[S:17][C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=2[N:10]=1 | 2 |
[C-]#N.[K+].CC(C)(O)[C:6]#[N:7].[Cl:10][C:11]1[CH:12]=[C:13](/[C:18](/[C:37]([F:40])([F:39])[F:38])=[CH:19]\[C:20]([C:22]2[CH:35]=[CH:34][C:25]([C:26]([NH:28][C:29]3([CH3:33])[CH2:32][S:31][CH2:30]3)=[O:27])=[C:24]([CH3:36])[CH:23]=2)=[O:21])[CH:14]=[C:15]([Cl:17])[CH:16]=1.O>C1(C)C=CC=CC=1>[C:6]([C@@:18]([C:13]1[CH:14... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=2[C:17]([F:20])([F:19])[F:18])[CH:6]=[CH:7][C:8]=1[CH:9]=[O:10].S(=O)(=O)([OH:23])N.Cl([O-])=O.[Na+].CCCCCC>O1CCCC1.O>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=2[C:17]([F:18])([F:19])[F:20])[CH:6]=[CH:7][C:8]=1[C... | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)CCC(=O)N1C[C@@H](CCC1)C(=O)NC(CC(=O)O)C1=CC(=CC=C1)OCCF>Cl.O1CCOCC1>FCCOC=1C=CC=C(C1)[C@H](CC(=O)O)NC(=O)[C@H]1CN(CCC1)C(CCC1CCNCC1)=O | 3 |
N1=C(N=CC=C1)C=1SC(=C(N1)C(F)(F)F)C(=O)O.ClC1=CC=C(C=C1)C(CN)N1CCCCC1>CC#N.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>ClC1=CC=C(C=C1)C(CNC(=O)C1=C(N=C(S1)C1=NC=CC=N1)C(F)(F)F)N1CCCCC1 | 3 |
C(#N)CC[C@@H](C1=CC(=CC=C1)OC(F)(F)F)NC(OC(C)(C)C)=O>CO[H].Cl>Cl.N[C@@H](CCC#N)C1=CC(=CC=C1)OC(F)(F)F | 3 |
COC1=CC=C(C=O)C=C1.N1C(=S)NC(=O)CC1=O>>COC1=CC=C(C=C2C(NC(NC2=O)=S)=O)C=C1 | 5 |
OCC(C)(C)NS(=O)(=O)C1=CN=C(S1)NC(C)=O>>OCC(C)(C)NS(=O)(=O)C1=CN=C(S1)N | 5 |
[CH2:1]([O:8][C:9](=[O:26])[CH:10]([NH:16][C:17](=O)[C:18]1[CH:23]=[CH:22][C:21]([F:24])=[CH:20][CH:19]=1)[C:11]([CH:13]1[CH2:15][CH2:14]1)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:27]([O:31][C:32](=[O:45])[CH2:33][C@H:34]1[CH2:39][C@@H:38]([CH2:40][CH2:41][NH2:42])[O:37][C:36]([CH3:44])([CH3:43])[O:35]1)([CH3:30]... | 2 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C=O.C1(=CC=CC=C1)[C@H]1[C@@H](C1)N>>C1(=CC=CC=C1)[C@H]1[C@@H](C1)NCC1CCN(CC1)C(=O)OC(C)(C)C | 5 |
[NH2:1][C:2]1[N:19]=[CH:18][C:5]2[N:6]=[CH:7][N:8]=[C:9]([NH:10][C:11]3[CH:16]=[CH:15][CH:14]=[C:13]([Br:17])[CH:12]=3)[C:4]=2[CH:3]=1.CCN(CC)CC.[C:27](Cl)(=[O:31])[C:28]([CH3:30])=[CH2:29].CCOC(C)=O.C(Cl)Cl>CN(C1C=CN=CC=1)C.C1COCC1.C(Cl)Cl.CCCCCC>[Br:17][C:13]1[CH:12]=[C:11]([NH:10][C:9]2[C:4]3[CH:3]=[C:2]([NH:1][C:27... | 1 |
[CH:1]1([CH2:4][CH:5]=O)[CH2:3][CH2:2]1.[CH3:7][C:8]1([CH3:28])[CH2:13][C:12]([CH3:15])([CH3:14])[CH2:11][CH:10]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=2[N:22]2[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]2)[CH2:9]1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(O)(=O)C.C(=O)([O-])O.[Na+]>ClCCCl.C(OCC)(=O)C>[CH:1]1([CH2:4][CH2:... | 1 |
CC1(OC(NC2=C1C=C(C=C2)B(O)O)=O)C.BrC=1C=C(C#N)C=C(C1)Cl>[Pd]>ClC=1C=C(C#N)C=C(C1)C1=CC2=C(NC(OC2(C)C)=O)C=C1 | 3 |
C(=O)(OC(C)(C)C)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)O>>Cl.COC([C@@H](N)CC1=CC=C(C=C1)[N+](=O)[O-])=O | 5 |
O[C@H](CNC(C1=C(C=CC(=C1)S(N)(=O)=O)OC1=CC(=C(C=C1)SC)C)=O)C>>O[C@H](CNCC=1C=C(C=CC1OC1=CC(=C(C=C1)SC)C)S(=O)(=O)N)C | 5 |
[C:1](Cl)(=[O:5])C(Cl)=O.[NH2:7][C:8]1[N:13]=[C:12]([NH:14][CH2:15][CH2:16][CH2:17][CH2:18][CH:19]2[CH2:24][C:23]([CH3:26])([CH3:25])[N:22]([O:27][CH3:28])[C:21]([CH3:30])([CH3:29])[CH2:20]2)[N:11]=[C:10]([NH:31][CH2:32][CH2:33][CH2:34][CH2:35][CH:36]2[CH2:41][C:40]([CH3:43])([CH3:42])[N:39]([O:44][CH3:45])[C:38]([CH3:... | 1 |
I.[Br:2][C:3]1[CH:4]=[C:5]2[C:10]([NH:11][C@H:12]3[C@@H:16]([CH3:17])[CH2:15][NH:14][CH2:13]3)=[C:9]([C:18]([NH2:20])=[O:19])[CH:8]=[N:7][N:6]2[CH:21]=1.Br[C:23]1[CH:30]=[CH:29][C:26]([C:27]#[N:28])=[CH:25][N:24]=1.C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[Br:2][C:3]1[CH:4]=[C:5]2[C:10]([NH:11][C@H:12]3[C@@H:16]([CH3:17])[CH... | 1 |
ClC1=C(C=C(C=C1)C=CC1=CC=C(C=C1)[N+](=O)[O-])Cl>C1CCCO1.[HH].[Al].[Ni]>ClC=1C=C(C=CC1Cl)CCC1=CC=C(C=C1)N | 3 |
COC(CC1COC2=C1C=CC(=C2C)O)=O.FC(C1=C2CC[C@@H](C2=CC=C1)O)(F)F>>COC(CC1COC2=C1C=CC(=C2C)O[C@@H]2CCC1=C(C=CC=C21)C(F)(F)F)=O | 5 |
[C:1]12([N:11]([CH3:13])[CH3:12])[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.[C:14](=[O:19])([O:17]C)[O:15][CH3:16]>>[CH3:16][O:15][C:14](=[O:17])[O-:19].[C:1]12([N+:11]([CH3:14])([CH3:13])[CH3:12])[CH2:8][CH:7]3[CH2:6][CH:5]([CH2:4][CH:3]([CH2:9]3)[CH2:2]1)[CH2:10]2 | 1 |
NC(=S)N.BrC=1C=C(C=CC1)CC(C)(C)NC(CCl)=O>CCO[H].C(C)(=O)O>BrC=1C=C(C=CC1)CC(C)(C)N | 3 |
[Br-].C[Mg+].CC(C(COC1=CC(=NN1C1=C(C=CC=C1)F)C(=O)O)=O)(C)C>>FC1=C(C=CC=C1)N1N=C(C=C1OCC(C(C)(C)C)(C)O)C(=O)O | 5 |
NC(N)=N.NC(N)=S.N[C:10]1[S:11][C:12]([CH2:15][S:16][CH2:17][CH2:18][NH2:19])=[CH:13][N:14]=1.C(ON=O)C>>[NH2:19][CH2:18][CH2:17][S:16][CH2:15][C:12]1[S:11][CH:10]=[N:14][CH:13]=1 | 1 |
O=C1C=C(C=NN1)C(=O)OC>N(C)(C)C=O.COC(N(C)C)OC>CN1N=CC(=CC1=O)C(=O)OC | 3 |
[CH2:1]([N:3]1[C:12](=[O:13])[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([N+:14]([O-])=O)[CH:10]=2)[N:5]([CH2:17][Si:18]([CH3:21])([CH3:20])[CH3:19])[C:4]1=[O:22])[CH3:2]>[Pd].C(OCC)(=O)C>[NH2:14][C:9]1[CH:10]=[C:11]2[C:6](=[CH:7][CH:8]=1)[N:5]([CH2:17][Si:18]([CH3:20])([CH3:21])[CH3:19])[C:4](=[O:22])[N:3]([CH2:1][CH3:2])[C:12]2... | 2 |
C(C(C)C)(=O)OC(C(C)C)=O.C1(CCCCC1)C[C@@H](C(=O)NC(C(=O)O)CC1C(NC2(C1)CCNCC2)=O)NC(=O)C=2NC1=CC=CC=C1C2>O.O1CCOCC1>C1(CCCCC1)C[C@@H](C(=O)NC(C(=O)O)CC1C(NC2(C1)CCN(CC2)C(C(C)C)=O)=O)NC(=O)C=2NC1=CC=CC=C1C2 | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][N:6]([CH:9]([C:11]2([CH3:14])[CH2:13][CH2:12]2)[CH3:10])[C:5](=[O:15])[C:4]=1[C:16]#[N:17].[Br:18]N1C(=O)CCC1=O.CN(C)C=O>O>[Br:18][C:8]1[C:3]([O:2][CH3:1])=[C:4]([C:16]#[N:17])[C:5](=[O:15])[N:6]([CH:9]([C:11]2([CH3:14])[CH2:12][CH2:13]2)[CH3:10])[CH:7]=1 | 2 |
ClC1=NC=C(C=N1)C>O.BrN1C(CCC1=O)=O.C(Cl)(Cl)(Cl)Cl.CC(C)(C#N)/N=N/C(C)(C)C#N>ClC1=NC=C(C=N1)C(Br)Br | 3 |
BrC1=CC=C2C(=CN(C2=C1)S(=O)(=O)C=1C=CC(=C(C1)C1CCN(CC1)C(C(Cl)(Cl)Cl)=O)OC)C(F)F>>BrC1=CC=C2C(=CN(C2=C1)S(=O)(=O)C1=CC(=C(C=C1)OC)C1CCNCC1)C(F)F | 5 |
CO[C:3]([C:5]1[N:10]=[C:9]([N:11]2[CH2:15][CH2:14][CH2:13][CH:12]2[C:16]2[O:20][N:19]=[C:18]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][N:22]=3)[CH:17]=2)[N:8]=[C:7]([NH:27][C:28]2[CH:32]=[C:31]([CH3:33])[NH:30][N:29]=2)[CH:6]=1)=[O:4].[CH3:34][O:35][CH2:36][CH2:37][NH2:38]>>[CH3:34][O:35][CH2:36][CH2:37][NH:38][C:3]([C:5]1... | 1 |
C(C1=CC=CC=C1)C1=CC(=NC=C1)CC(C(=O)OCC)C(=O)OCC>CCO[H].Cl.[HH].[Pt](=O)=O>C(C1=CC=CC=C1)C1CC(NCC1)CC(C(=O)OCC)C(=O)OCC | 3 |
[Si](C)(C)(C(C)(C)C)OC(=C)C=1C(=NC=CC1)C#CC1=NC=CC=C1>>N1=C(C=CC=C1)C=1C=C(C=2C=CC=NC2C1)O | 5 |
[CH2:1]([NH2:9])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8].Cl[CH2:11][C:12]1[CH:20]=[CH:19][C:15]([C:16](Cl)=[O:17])=[CH:14][CH:13]=1.[F:21][C:22]([F:33])([F:32])[C:23]1[CH:31]=[CH:30][C:26]([C:27](Cl)=[O:28])=[CH:25][CH:24]=1.C(O)(=O)C.[NH2:38][CH2:39][C:40]1[CH:52]=[CH:51][C:43]2[O:44]C(C)(C)[O:46][C:47](=[O:4... | 1 |
BrC=1C=C(C=CC1)CC(=O)NC(C(=O)OCC)(C)C>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+]>CC(C(=O)OCC)(C)NC(CC1=CC(=CC=C1)B1OC(C(O1)(C)C)(C)C)=O | 3 |
[CH3:1][C:2]1([CH3:18])[CH2:6][C:5]2[CH:7]=[C:8]([CH:11]3[CH2:16][CH2:15][C:14](=[O:17])[CH2:13][CH2:12]3)[CH:9]=[CH:10][C:4]=2[O:3]1>[Pd].C(O)C>[CH3:1][C:2]1([CH3:18])[CH2:6][C:5]2[CH:7]=[C:8]([C:11]3[CH2:16][CH2:15][C:14](=[O:17])[CH2:13][CH:12]=3)[CH:9]=[CH:10][C:4]=2[O:3]1 | 1 |
N1C(=CC=2C1=CN=CC2)C(=O)OCC>>N1C(=CC2=C1CNCC2)C(=O)OCC | 5 |
[CH3:1][C:2]1[CH:3]=[C:4]([C:11]([OH:13])=[O:12])[CH:5]=[C:6]([CH:10]=1)[C:7]([OH:9])=[O:8].[CH2:14]1COCC1.OS(O)(=O)=O>CO.O>[CH3:14][O:12][C:11]([C:4]1[CH:5]=[C:6]([CH:10]=[C:2]([CH3:1])[CH:3]=1)[C:7]([OH:9])=[O:8])=[O:13] | 1 |
FC(C=1C=CC(=NC1)N1C[C@@H]2[C@H](C1)[C@H](CC2)NC(OC(C)(C)C)=O)(F)F>>FC(C=1C=CC(=NC1)N1C[C@@H]2[C@H](C1)[C@H](CC2)N)(F)F | 5 |
BrC1=CC=C(C=C1)[C@@H](C)NC(OC(C)(C)C)=O.COC1=NC=CC=C1B(O)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)(C)(C)OC(N[C@H](C)C1=CC=C(C=C1)C=1C(=NC=CC1)OC)=O | 3 |
CC1=C(C=CC(=C1)C(NCCOCCOCCOCCOC)=O)C1=CC=C(C=C1)C[C@@H](C(NC1=CC=C(C=C1)C=1N=NNN1)=O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(OC(C)(C)C)=O>>Cl.NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=C(C=C(C=C1)C(=O)NCCOCCOCCOCCOC)C)C(NC1=CC=C(C=C1)C=1N=NNN1)=O | 5 |
COC1=C(CN)C=CC(=C1)OC.ClC=1C=C2C(=C(C=NC2=CC1)C=O)N[C@@H]1CC[C@H](CC1)CN(C)C>C1CCCO1.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>ClC=1C=C2C(=C(C=NC2=CC1)CNCC1=C(C=C(C=C1)OC)OC)N[C@@H]1CC[C@H](CC1)CN(C)C | 3 |
NC1=NC=NN2C1=CC=C2CCCO>>NC1=NC=NN2C1=C(C=C2CCCO)Br | 5 |
C(C)(C)C1=C(C(=CC(=C1)C(C)C)C(C)C)B(O)O.BrC1=C(C=C(C(=C1)OC)OC)Br.CC1(C2OC3OC1OC(P2C2=CC=CC=C2)C3(C)C)C>>BrC1=C(C=C(C(=C1)OC)OC)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C | 5 |
[CH3:1][C:2]1([CH3:8])[CH2:7][NH:6][CH2:5][CH2:4][NH:3]1.Cl[C:10]1[N:11]=[CH:12][C:13]([C:16]([NH:18][C:19]2[NH:20][N:21]=[C:22]([CH2:24][CH2:25][C:26]3[CH:31]=[C:30]([O:32][CH3:33])[CH:29]=[C:28]([O:34][CH3:35])[CH:27]=3)[CH:23]=2)=[O:17])=[N:14][CH:15]=1>CS(C)=O>[CH3:33][O:32][C:30]1[CH:31]=[C:26]([CH2:25][CH2:24][C:... | 1 |
NC1=NC=CC(=C1)CO.C1CC1C(C#N)O>C1CCCO1.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C1(CC1)CNC1=NC=CC(=C1)CO | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC=1C=C(C=2N(N1)C(=CN2)C(C)C)NCC2=CC(=CC=C2)C(F)(F)F>C1CCCO1.C1(=CC=NC=C1)N(C)C.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC>C(C)(C)(C)OC(N(CC1=CC(=CC=C1)C(F)(F)F)C=1C=2N(N=C(C1)Cl)C(=CN2)C(C)C)=O | 3 |
COC=1C=C(C=CC1OC)S(=O)(=O)Cl.C(CNS(=O)(=O)C1=CC(=C(C=C1)OC)OC)NS(=O)(=O)C1=CC(=C(C=C1)OC)OC>ClCCl.C(C)(C)N(C(C)C)CC.C(CN)N>COC=1C=C(C=CC1OC)S(=O)(=O)N1CCN(CC(C1)=O)S(=O)(=O)C1=CC(=C(C=C1)OC)OC | 3 |
Br[C:2]1[CH:3]=[C:4]([C:9]([NH:12][C:13](=[O:23])[O:14][CH:15]2[CH:20]3[CH2:21][CH2:22][N:17]([CH2:18][CH2:19]3)[CH2:16]2)([CH3:11])[CH3:10])[CH:5]=[CH:6][C:7]=1[F:8].[N:24]1[CH:29]=[C:28](B(O)O)[CH:27]=[N:26][CH:25]=1>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.C1C=CC(/C=C/C(/C=C/C2... | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][NH2:10])=[CH:4][CH:3]=1.C([O:13][C:14]([C:16]1[N:17]=[C:18]2[CH:23]=[CH:22][C:21]([N:24]3[CH2:29][CH2:28][N:27]([C:30](=[O:42])[C:31]4[CH:36]=[C:35]([F:37])[CH:34]=[CH:33][C:32]=4[C:38]([F:41])([F:40])[F:39])[CH2:26][CH2:25]3)=[N:20][N:19]2[CH:43]=1)=O)C>>[F:1][C:2]1[CH:7]=[... | 1 |
ClC=1C(=NC(=NC1)NC1=CC(=C(C=N1)C1CCN(CC1)C(=O)OC(C)(C)C)C)NC1=NN(C(=C1)C)C1OCCCC1>ClCCl.C(=O)(C(F)(F)F)O>ClC=1C(=NC(=NC1)NC1=NC=C(C(=C1)C)C1CCNCC1)NC1=NNC(=C1)C | 3 |
Cl[C:2]1[N:3]=[CH:4][C:5]2[CH:10]=[C:9]([C:11]([N:13]([CH3:15])[CH3:14])=[O:12])[N:8]([CH:16]3[CH2:20][CH2:19][CH2:18][CH2:17]3)[C:6]=2[N:7]=1.[NH2:21][C:22]1[N:27]=[CH:26][C:25]([N:28]2[CH2:32][C:31]3([CH2:37][CH2:36][N:35]([C:38]([O:40][C:41]([CH3:44])([CH3:43])[CH3:42])=[O:39])[CH2:34][CH2:33]3)[O:30][C:29]2=[O:45])... | 1 |
CC([N:5]([CH2:9][CH2:10][CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[C:14]([NH2:18])[CH:13]=1)[C:6](=[O:8])[O-:7])(C)C.Cl[C:20]1[C:25]([C:26]([O:28][CH2:29][CH3:30])=[O:27])=[C:24]([CH3:31])[N:23]=[C:22]([S:32][CH3:33])[N:21]=1.CCN([CH:40]([CH3:42])[CH3:41])C(C)C.[CH3:43]N(C=O)C>>[CH3:41][C:40]([O:7][C:6]([NH:5][CH2:9][CH2:1... | 1 |
Cl[C:2]1[CH:3]=[C:4]([C:9]2[N:13]3[CH:14]=[CH:15][C:16]([C:19]([OH:22])([CH3:21])[CH3:20])=[C:17]([F:18])[C:12]3=[N:11][CH:10]=2)[CH:5]=[CH:6][C:7]=1[F:8].[CH3:23][N:24]([C:26]1[CH:31]=[CH:30][C:29](B(O)O)=[CH:28][CH:27]=1)[CH3:25]>>[CH3:23][N:24]([CH3:25])[C:26]1[CH:31]=[CH:30][C:29]([C:2]2[CH:3]=[C:4]([C:9]3[N:13]4[C... | 1 |
C[O-].[Na+].C([O:7][C@@H:8]1[C@@H:17]([O:18]C(=O)C)[C@H:16]([O:22]C(=O)C)[C@@H:15]([CH2:26][O:27]C(=O)C)[O:14][C@H:9]1[O:10][CH2:11][CH2:12][Br:13])(=O)C>CO>[O:10]([CH2:11][CH2:12][Br:13])[C@@H:9]1[O:14][C@H:15]([CH2:26][OH:27])[C@@H:16]([OH:22])[C@H:17]([OH:18])[C@H:8]1[OH:7] | 1 |
[Cl:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=O)=[C:4]([O:11][CH2:12][C:13]([N:15]([CH3:17])[CH3:16])=[O:14])[CH:3]=1.C1N=CN(C(N2C=NC=C2)=O)C=1.FC(F)(F)C(O)=O.[Cl:37][C:38]1[CH:39]=[C:40]([CH:51]=[CH:52][C:53]=1[Cl:54])[O:41][CH:42]1[CH2:47][CH2:46][N:45]([CH2:48][CH2:49][NH2:50])[CH2:44][CH2:43]1.C(N(CC)CC)C>CN(C=O)C.... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[C:12]([C:13]([O:15]C)=[O:14])=[CH:11][N:10]([C:17]2[CH:22]=[CH:21][N:20]=[C:19]([Cl:23])[CH:18]=2)[N:9]=1.[OH-].[Na+]>C1COCC1>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[C:12]([C:13]([OH:15])=[O:14])=[CH:11][N:10]([C:17]2[CH:22]=[CH:21][N:20]=[C:19]([Cl:23])[C... | 2 |
BrCC(=O)OCC.OC1=C(C=O)C=C(C=C1C)[N+](=O)[O-]>>CC1=CC(=CC=2C=C(OC21)C(=O)OCC)[N+](=O)[O-] | 5 |
CNC(=O)C1=C(N(C2=CC(=CC=C12)O)C)C.ClC1=C2C(=NC=C1)C=C(S2)C(=O)N2C[C@@H](CC2)N(C)C>>CN([C@H]1CN(CC1)C(=O)C1=CC2=NC=CC(=C2S1)OC1=CC=C2C(=C(N(C2=C1)C)C)C(=O)NC)C | 5 |
BrC1=C(C(=C(C(=O)O)C=C1)I)C>>C(C)OC(C1=C(C(=C(C=C1)Br)C)I)=O | 5 |
ONC(C[C@@H](C(C)C)NC(OC(C)(C)C)=O)=N>C1CCCO1.CCN(CC)CC.C(=O)(C=1NC=CN1)C=1NC=CN1>CC([C@H](CC=1NOC(N1)=O)NC(OC(C)(C)C)=O)C | 3 |
[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([C:15]([C:17]2[CH:22]=[C:21]([O:23][CH3:24])[CH:20]=[C:19]([O:25][CH3:26])[CH:18]=2)=O)[CH:12]=[CH:13][CH:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(OP([CH2:35][C:36]#[N:37])(=O)OCC)C.C[Si]([N-][Si](C)(C)C)(C)C.[Li+].O1C2C=CC(C(C3C=C(OC)C=C(OC)C=3)=CC#N)=CC=2OCC1>C1COCC1>[CH2:1](... | 1 |
COC(=C(C)C)O[Si](C)(C)C.BrC1=C(C=C(C(=O)OC(C)(C)C)C=C1)OC>N(C)(C)C=O.[F-].[F-].[Zn+2].[Pd].C(C)(C)(C)P(C(C)(C)C)C(C)(C)C.C(C)(C)(C)P(C(C)(C)C)C(C)(C)C>COC=1C=C(C(=O)OC(C)(C)C)C=CC1C(C(=O)OC)(C)C | 3 |
C(=O)(OC(C)(C)C)N1C[C@H](NCC1)CO>ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)N1[C@@H](CN(CC1)C(=O)OC(C)(C)C)COS(=O)(=O)C | 3 |
COC1C=C(OC)C=CC=1C[O:6][N:7]1[C:12](=[O:13])[C:11]2[S:14][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=3[C:10]=2[NH:9][C:8]1=[O:21].Cl.Cl[CH2:30][C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][N:32]=1>>[OH:6][N:7]1[C:12](=[O:13])[C:11]2[S:14][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=3[C:10]=2[N:9]([CH2:30][C:31]2[CH:36]=[CH:35][... | 1 |
[F:1][C:2]1[C:11]2[CH2:10][N:9]([C@H:12]([CH:16]([CH3:18])[CH3:17])[C:13]([OH:15])=O)[C:8](=[O:19])[C:7]3=[CH:20][NH:21][C:5]([C:6]=23)=[N:4][CH:3]=1.Cl.[CH3:23][S:24]([CH2:27][CH2:28][NH2:29])(=[O:26])=[O:25].C1C=CC2N(O)N=NC=2C=1.C(Cl)CCl>CN(C)C1C=CN=CC=1.CN(C=O)C>[F:1][C:2]1[C:11]2[CH2:10][N:9]([C@H:12]([CH:16]([CH3:... | 1 |
[CH2:1]1[O:9][C:8]2[CH:7]=[CH:6][C:5]([CH:10]3[C:18]4[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=4)[C:12]([C:19]4[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=4)=[C:11]3[C:25]([O:27][CH2:28][CH3:29])=[O:26])=[CH:4][C:3]=2[O:2]1>CCO.[Pd]>[CH2:1]1[O:9][C:8]2[CH:7]=[CH:6][C:5]([CH:10]3[C:18]4[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=4)[CH:... | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.