smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
FC1(CN(CCC1COC1=CC(=C2C(N(C(=NC2=C1)CSC1CCOCC1)COCC[Si](C)(C)C)=O)F)CCN1CCN(CC1)C1=CC=C(C=C1)[N+](=O)[O-])F>O.[Fe].CCO[H].[Cl-].[NH4+]>NC1=CC=C(C=C1)N1CCN(CC1)CCN1CC(C(CC1)COC1=CC(=C2C(N(C(=NC2=C1)CSC1CCOCC1)COCC[Si](C)(C)C)=O)F)(F)F | 3 |
BrCC(=O)C1=CC=C(C=C1)OCCOC.C(CC)SC1=CC=C(N=N1)N>>COCCOC1=CC=C(C=C1)C=1N=C2N(N=C(C=C2)SCCC)C1 | 5 |
N1(CC2N(N)[C:12]3[CH:15]=[CH:16][CH:17]=[CH:18][C:11]=3OC2)CCOCC1.C(N(CC1CN(N)C2C=[CH:33][CH:34]=[CH:35][C:27]=2[O:26]1)CC)C.NCC1CN(N)[C:41]2[CH:45]=CC=[CH:48][C:40]=2O1.CNCC1CN(N)C2C=CC=CC=2[O:53]1.N1(CC2CN(N)C3C=CC=CC=3O2)CCSCC1.N1(CC2CN(N)C3C=CC=CC=3O2)CCCC1.N1(CC2CN(N)C3C=CC=CC=3O2)CCC1.CN1CCN(CC2CN(N)C3C=CC=CC=3O2... | 1 |
[C:1]([NH:4][C@:5]1([C:20](=[O:26])[NH:21][C:22]([CH3:25])([CH3:24])[CH3:23])[C@@H:9]([CH2:10][CH:11]=[CH2:12])[CH2:8][N:7]([C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])[CH2:6]1)(=[O:3])[CH3:2].[CH3:27][C:28]1([CH3:35])[C:32]([CH3:34])([CH3:33])[O:31][BH:30][O:29]1>C(Cl)Cl.[Ir].ClC1CCC=CCCC=1.C1(P(C2C=CC=CC=... | 1 |
ClC1=CC=C(C=O)C=C1.COC=1C=C2CCC(C2=CC1)=O>>ClC1=CC=C(C=C2C(C3=CC=C(C=C3C2)OC)=O)C=C1 | 5 |
C[O:2][C:3](=O)[C:4]1[CH:9]=[CH:8][CH:7]=[N:6][C:5]=1[NH:10][C:11]([NH:13][C:14]1[CH:15]=[CH:16][CH:17]=[C:18]2[C:22]=1[CH:21]1[CH2:23][CH2:24][CH2:25][CH2:26][N:20]1[C:19]2=[O:27])=[O:12]>C1(C)C=CC=CC=1.N1C=CC=CC=1>[O:27]=[C:19]1[C:18]2[C:22](=[C:14]([N:13]3[C:3](=[O:2])[C:4]4[CH:9]=[CH:8][CH:7]=[N:6][C:5]=4[NH:10][C:... | 2 |
[CH:1]12[CH2:7][CH:4]([CH:5]=[CH:6]1)[CH2:3][CH:2]2[NH:8][C:9]([NH:11][NH2:12])=[S:10].[O:13]1[CH2:18][CH2:17][N:16]([C:19]2[CH:26]=[CH:25][C:22]([CH:23]=O)=[CH:21][C:20]=2[N+:27]([O-:29])=[O:28])[CH2:15][CH2:14]1>>[CH:1]12[CH2:7][CH:4]([CH:5]=[CH:6]1)[CH2:3][CH:2]2[NH:8][C:9](=[S:10])[NH:11][N:12]=[CH:23][C:22]1[CH:25... | 1 |
CS(O[CH:6]1[CH2:11][CH2:10][O:9][CH:8]([C:12]2[CH:17]=[CH:16][C:15]([C:18]([F:21])([F:20])[F:19])=[CH:14][N:13]=2)[CH2:7]1)(=O)=O.C([O-])([O-])=O.[K+].[K+].[F:28][C:29]([F:38])([F:37])[C:30]1[CH:31]=[C:32]([SH:36])[CH:33]=[CH:34][CH:35]=1.CCOC(C)=O>CC#N>[F:21][C:18]([F:19])([F:20])[C:15]1[CH:16]=[CH:17][C:12]([CH:8]2[C... | 2 |
NC=1C=CC2=C(NC(CS2)=O)C1.C(C)(C)(C)[Si](OCCCCC1OC1)(C)C>>C(C)(C)(C)[Si](OCCCCC(CNC=1C=CC2=C(NC(CS2)=O)C1)O)(C)C | 5 |
Cl.ClC=1C(=NC=CN1)CN.ClC(=O)C1CN(C1)C(=O)OCC1=CC=CC=C1>ClCCl.C(C)(C)N(C(C)C)CC>ClC=1C(=NC=CN1)CNC(=O)C1CN(C1)C(=O)OCC1=CC=CC=C1 | 3 |
C(C1=CC=CC=C1)SC=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=CC=CC=C2>>C(C1=CC=CC=C1)S(=O)(=O)C=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=CC=CC=C2 | 5 |
[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([CH:34]=[CH:35][CH:36]=1)[O:12][C:13]1[CH:14]=[CH:15][C:16]2[CH:20]([CH2:21][CH2:22][CH2:23][O:24][Si](C(C)(C)C)(C)C)[O:19][B:18]([OH:32])[C:17]=2[CH:33]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.C(O)(=O)C>C1COCC1>[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([CH:34]=[CH:35][CH:36]=1)[O:12][C:1... | 2 |
[Si](C)(C)(C(C)(C)C)OCC1=CC=C(C=C1)N1C(=NC=2C1=NC(=CC2)C2=NC=C(C=C2)OC2CC2)C=2C(=NC=CC2)N>[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>NC1=NC=CC=C1C1=NC=2C(=NC(=CC2)C2=NC=C(C=C2)OC2CC2)N1C1=CC=C(C=C1)CO | 3 |
CS(O[CH2:6][C@H:7]([CH2:11][C:12]1[CH:17]=[CH:16][C:15]2[O:18][CH2:19][O:20][C:14]=2[CH:13]=1)[C:8]([OH:10])=[O:9])(=O)=O.[OH-].[Na+]>C(OCC)(=O)C>[CH2:19]1[O:18][C:15]2[CH:16]=[CH:17][C:12]([CH2:11][C@H:7]3[CH2:6][O:9][C:8]3=[O:10])=[CH:13][C:14]=2[O:20]1 | 2 |
C(=O)([O-])[O-].[Na+].[Na+].OC1C=CC=CC=1C(C1C=CC=CC=1O)=O.C(OC=C)(=O)CC.[CH:30]([O:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][C:34]=1[C:39]([C:41]1[CH:46]=[CH:45][CH:44]=[CH:43][C:42]=1[O:47]C=C)=[O:40])=[CH2:31]>C1(C)C=CC=CC=1>[CH:30]([O:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][C:34]=1[C:39]([C:41]1[CH:46]=[CH:45][CH:44... | 1 |
C(C)OC(=C)[Sn](CCCC)(CCCC)CCCC.BrC=1C=C(C=C2C(C=C(OC12)N1CCC(CC1)OC)=O)C>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].Cl.O1CCOCC1.[F-].[K+]>C(C)(=O)C=1C=C(C=C2C(C=C(OC12)N1CCC(CC1)OC)=O)C | 3 |
[OH:1][CH2:2][CH2:3][N:4]1[CH:8]=[CH:7][C:6]([C:9]([O:11][CH3:12])=[O:10])=[C:5]1[CH2:13][C:14]([O:16][CH3:17])=[O:15].C(N(CC)CC)C.[CH3:25][S:26](Cl)(=[O:28])=[O:27].C(Cl)(Cl)Cl.CC(C)=O>ClCCl>[S:26]([O:1][CH2:2][CH2:3][N:4]1[CH:8]=[CH:7][C:6]([C:9]([O:11][CH3:12])=[O:10])=[C:5]1[CH2:13][C:14]([O:16][CH3:17])=[O:15])([C... | 1 |
CS(=O)(=O)OC[C@H]1OC(O[C@@H]1COS(=O)(=O)C)C1=CC=CC=C1>CC#N.[Na+].[BH4-].Cl>C(C1=CC=CC=C1)O[C@@H]([C@@H](COS(=O)(=O)C)O)COS(=O)(=O)C | 3 |
[CH3:1][N:2]1[CH2:7][CH2:6][NH:5][CH2:4][CH2:3]1.[CH2:8]([NH:12][C:13]1[N:18]=[C:17]([NH:19][C@H:20]2[CH2:25][CH2:24][C@H:23]([OH:26])[CH2:22][CH2:21]2)[C:16]([C:27]2[O:31][C:30]([CH:32]=O)=[CH:29][CH:28]=2)=[CH:15][N:14]=1)[CH2:9][CH2:10][CH3:11].C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>C(Cl)Cl>[CH2:8]([NH:12][C... | 2 |
[Cl:1][C:2]1[C:7]([F:8])=[C:6]([F:9])[CH:5]=[CH:4][C:3]=1[CH2:10][NH:11][C:12]([CH:14]1[CH2:18][NH:17][C:16](=[O:19])[N:15]1[CH3:20])=[O:13].Br[C:22]1[N:23]=[CH:24][N:25]([CH3:27])[CH:26]=1.P([O-])([O-])([O-])=O.[K+].[K+].[K+].CN(C)[C@@H]1CCCC[C@H]1N>O1CCOCC1.[Cu]I>[Cl:1][C:2]1[C:7]([F:8])=[C:6]([F:9])[CH:5]=[CH:4][C:3... | 1 |
ClC=1C=C(C=CC1)[C@H](CN(C(OC(C)(C)C)=O)[C@H](CO)CC1=CC=C(C=C1)NC(=O)C=1C=C2C=CN(C2=CC1)C)O>CCO[H].Cl>ClC=1C=C(C=CC1)[C@H](CN[C@@H](CC1=CC=C(C=C1)NC(=O)C=1C=C2C=CN(C2=CC1)C)CO)O | 3 |
[CH3:1][O:2][C:3](=[O:15])[CH2:4][O:5][C:6]1[CH:11]=[CH:10][CH:9]=[C:8]([CH2:12][OH:13])[C:7]=1[Cl:14].C[Si]([N-][Si](C)(C)C)(C)C.[K+].[C:26]1([N:32]([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)[C:33](Cl)=[O:34])[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>O1CCCC1>[CH3:1][O:2][C:3](=[O:15])[CH2:4][O:5][C:6]1[CH:11]=[CH:1... | 1 |
Br[C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([CH2:13][C@@H:14]3[CH2:18][CH2:17][N:16]([C:19]([CH:21]4[CH2:23][CH2:22]4)=[O:20])[CH2:15]3)=[N:11][NH:10][C:9]2=[O:24])=[CH:4][CH:3]=1.[CH3:25][C:26]1[S:27][CH:28]=[C:29]([C:31]2[CH:36]=[CH:35][C:34](B3OC(C)(C)C(C)(C)O3)=[CH:33][CH:32]=2)[N:30]=1.C(=O)([O-])[O-].[K+].[K+]>O1CCOC... | 1 |
C(C)(C)(C)OC(=O)NC[C@@H]1OC2=CC=C(C=C2CC1)OC1=C(C(=O)OCC)C=CC=C1>>Cl.NC[C@@H]1OC2=CC=C(C=C2CC1)OC1=C(C(=O)OCC)C=CC=C1 | 5 |
FC1=CC(=CC(=N1)N1CCN(CC1)C(=O)OC(C)(C)C)I>>OCCNC1=CC(=CC(=N1)N1CCN(CC1)C(=O)OC(C)(C)C)I | 5 |
BrC=1C=C(C(=O)O)C=CC1C>N(C)(C)C=O.ClCCl.C(C(=O)Cl)(=O)Cl.N>BrC=1C=C(C(=O)N)C=CC1C | 3 |
BrC1=CC(=C(C(=O)O)C=C1)Cl>CO[H].ClS(Cl)=O>BrC1=CC(=C(C(=O)OC)C=C1)Cl | 3 |
N=1C=NN2C1C=CC(=C2)C2=C(N=C(N2)C2CCN(CC2)C(=O)OC(C)(C)C)C2=NC(=CC=C2)C>ClCCl.Cl.C(C)(=O)OCC>CC1=CC=CC(=N1)C=1N=C(NC1C=1C=CC=2N(C1)N=CN2)C2CCNCC2 | 3 |
N[C@@H](CNC(=O)C1CCOCC1)C1=CC=CC=C1>C1CCCO1.B.C1CCOC1>C1(=CC=CC=C1)[C@H](CNCC1CCOCC1)N | 3 |
N1C=CC=2C1=NC=CC2CO>O.C1CCCO1.[H-].[Na+].C1(=CC=C(C=C1)S(=O)(=O)Cl)C>CC1=CC=C(C=C1)S(=O)(=O)OCC1=C2C(=NC=C1)N(C=C2)S(=O)(=O)C2=CC=C(C)C=C2 | 3 |
[CH:1](=[O:10])[C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=1.[BH4-].[Na+]>C(O)C>[OH:10][CH2:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=1 | 1 |
O1C(CCCC1)OCCCCOC=1C=CC2=C(NC(CCC2)=O)N1>CO[H].Cl>OCCCCOC=1C=CC2=C(NC(CCC2)=O)N1 | 3 |
C[Si](C#CC(=O)O)(C)C.C(CCC)[C@@H]1N[C@H](C2=CC=C(C=C2C1)OC)C1=CC=C(NC2CC(C2)(F)F)C=C1>O.ClCCl.CCN(CC)CC.[I-].ClC1=[N+](C=CC=C1)C>C(CCC)[C@@H]1N([C@H](C2=CC=C(C=C2C1)OC)C1=CC=C(C=C1)NC1CC(C1)(F)F)C(C#C[Si](C)(C)C)=O | 3 |
[CH3:1][C:2]1[C:11]([NH:12][C:13]([CH3:21])([CH2:15][CH2:16][S:17]([CH3:20])(=[O:19])=[O:18])[CH3:14])=[N:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][C:8]=2[C:22](=[O:24])[CH3:23])[N:3]=1.FC(F)(F)S(O[Si:31]([C:34]([CH3:37])([CH3:36])[CH3:35])([CH3:33])[CH3:32])(=O)=O>C(Cl)Cl>[Si:31]([O:24][C:22]([C:8]1[CH:7]=[CH:6][CH:5]=[C:4]... | 1 |
[NH2:1][C:2]1[S:3][C:4]([CH:7]2[CH2:9][CH2:8]2)=[N:5][N:6]=1.[Cl:10][C:11]1[C:16]2[O:17][C:18]3[C:27]([CH3:28])=[CH:26][C:25]([C:29]([OH:31])=[O:30])=[CH:24][C:19]=3[S:20](=[O:23])(=[O:22])[CH2:21][C:15]=2[CH:14]=[C:13]([S:32](Cl)(=[O:34])=[O:33])[CH:12]=1.N1C=CC=CC=1>C(OCC)(=O)C>[Cl:10][C:11]1[C:16]2[O:17][C:18]3[C:27... | 1 |
COC1=CC=C(CN(C2=CC(=CC(=N2)C2=C(C=3N=C(N=C(C3C=N2)N2C[C@@](CCC2)(O)C)OC[C@H]2N(CCC2)C)F)C)CC2=CC=C(C=C2)OC)C=C1>C(C)(=O)O.IN1C(CCC1=O)=O>COC1=CC=C(CN(C2=CC(=C(C(=N2)C2=C(C=3N=C(N=C(C3C=N2)N2C[C@@](CCC2)(O)C)OC[C@H]2N(CCC2)C)F)I)C)CC2=CC=C(C=C2)OC)C=C1 | 3 |
C(C)(C)(C)OC(N(C)C)OC(C)(C)C.C(C)OC(=O)C1=C(N(C=2C(CCCC12)=O)C)C(=O)OC(C)(C)C>>C(C)OC(=O)C1=C(N(C2=C1CCC1=CN=C(N=C21)N)C)C(=O)OC(C)(C)C | 5 |
[Cl:1][C:2]1[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][CH:5]=[CH:4][C:3]=1[OH:12].N1C=CN=C1.[Si:18](Cl)([C:21]([CH3:24])([CH3:23])[CH3:22])([CH3:20])[CH3:19]>C(Cl)Cl.CCOC(C)=O>[C:21]([Si:18]([O:12][C:3]1[CH:4]=[CH:5][CH:6]=[C:7]([C:8]([F:10])([F:11])[F:9])[C:2]=1[Cl:1])([CH3:20])[CH3:19])([CH3:24])([CH3:23])[CH3:22] | 1 |
IC1=CC=C(CBr)C=C1.C(=O)(OC(C)(C)C)NC1=CC=C(C=C1)F>C1CCCO1.[H-].[Na+]>C(C)(C)(C)OC(N(CC1=CC=C(C=C1)I)C1=CC=C(C=C1)F)=O | 3 |
OC[C@@H]1N(C(SC1)=O)CCCCCCC#N>C1CCCO1.ClCCl.[H-].[Na+].C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>O=C1SC[C@@H](N1CCCCCCC#N)\C=C\C(CC1=CC=CC=C1)=O | 3 |
[C:1]1([CH2:7][CH2:8][CH2:9][C:10](Cl)=[O:11])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.FC(F)(F)C(O)=O.[CH2:20]([O:22][C:23](=[O:30])[C@@H:24]1[CH2:28][CH2:27][C@@H:26]([CH3:29])[NH:25]1)[CH3:21].C(N(CC)CC)C>ClCCl>[CH2:20]([O:22][C:23](=[O:30])[C@@H:24]1[CH2:28][CH2:27][C@@H:26]([CH3:29])[N:25]1[C:10](=[O:11])[CH2:9][CH2:8][C... | 2 |
[CH:1]1([OH:7])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[CH3:8][C:9](C)([O-])[CH3:10].[K+].C(Br)C=C.O>O1CCCC1>[CH:1]1([O:7][CH2:10][CH:9]=[CH2:8])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1 | 1 |
COC=1C=C(OCC#N)C=CC1OC>>COC=1C=C(OCCN)C=CC1OC | 5 |
FC(CN)(F)F.ClC1=C(C(=NC=2N1C=CN2)Cl)C2=C(C=C(C=C2F)F)F>>ClC1=NC=2N(C(=C1C1=C(C=C(C=C1F)F)F)NCC(F)(F)F)C=CN2 | 5 |
CC(C#CC(C=C)O)(C)C>N(C)(C)C=O.ClS(Cl)=O.CCCCCC>ClCC=CC#CC(C)(C)C | 3 |
C([O:4][CH:5]([C:7]1([C:16]([O:18]C(C)(C)C)=[O:17])[CH2:11][CH2:10][C:9](OC)([O:12]C)[CH2:8]1)[CH3:6])(=O)C.C([O-])(=O)C>Cl.O1CCOCC1.O>[OH:4][CH:5]([C:7]1([C:16]([OH:18])=[O:17])[CH2:11][CH2:10][C:9](=[O:12])[CH2:8]1)[CH3:6] | 1 |
ClC=1C=C(C=CC1)NC1=NC=2N(C=C1)N=CC2C=O.FC(C1=NNC(C1)=O)(F)F>CCO[H].N1CCCCC1>ClC=1C=C(C=CC1)NC1=NC=2N(C=C1)N=CC2C=C2C(=NNC2=O)C(F)(F)F | 3 |
[F:1][C:2]1[CH:22]=[CH:21][C:5]([CH2:6][O:7][C:8]2[CH:17]=[C:16]3[C:11]([CH:12]=[C:13]([C:18]([O-:20])=O)[CH:14]=[N:15]3)=[CH:10][CH:9]=2)=[CH:4][CH:3]=1.[Na+].F[C:25]1C=CC(COC2C=C3C(C=C(C(OCC)=O)C=N3)=CC=2)=CC=1.[OH-].[Na+]>CO.C1COCC1.O>[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH2:6][O:7][C:8]2[CH:17]=[C:16]3[C:11]([CH:12]=[C:1... | 1 |
N1CC(C1)N1CCS(CC1)(=O)=O.C(C)C1=NC2=C(N1C1=NC(=C3N=C(N(C3=N1)C)C=O)N1CCOCC1)C=CC=C2>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>C(C)C1=NC2=C(N1C1=NC(=C3N=C(N(C3=N1)C)CN1CC(C1)N1CCS(CC1)(=O)=O)N1CCOCC1)C=CC=C2 | 3 |
CCCC[N+:5](CCCC)(CCCC)CCCC.[F-].[C:19]([C:23]1[CH:24]=[C:25]([NH:35][C:36]([NH:38][C@@H:39]2[C:48]3[C:43](=[CH:44][CH:45]=[CH:46][CH:47]=3)[C@H:42]([O:49][C:50]3[CH:51]=[CH:52][C:53]4[N:54]([C:56]([N:59]5[CH2:64][CH2:63][CH:62]([O:65][Si](C(C)C)(C(C)C)C(C)C)[CH2:61][CH2:60]5)=[N:57][N:58]=4)[CH:55]=3)[CH2:41][CH2:40]2)... | 1 |
FC(C1=CC=C(C=C1)C1=C(CCCC1)C(=O)O)(F)F.NC1=C2CC(CC2=CC(=C1)N)NC(OC)=O>>NC1=CC(=C2CC(CC2=C1)NC(OC)=O)NC(=O)C1=C(CCCC1)C1=CC=C(C=C1)C(F)(F)F | 5 |
Cl.[CH3:2][C:3]([C:5]1[CH:10]=[C:9]([OH:11])[CH:8]=[CH:7][C:6]=1[OH:12])=[O:4].[CH3:13][O:14][C:15]1[CH:16]=[CH:17][C:18]([CH:21]=[O:22])=[CH:19][CH:20]=1>C(O)C>[OH:11][C:9]1[CH:10]=[C:5]2[C:6](=[CH:7][CH:8]=1)[O:12][CH:21]([C:18]1[CH:17]=[CH:16][C:15]([O:14][CH3:13])=[CH:20][CH:19]=1)[CH2:2][C:3]2=[O:4].[OH:12][C:6]1[... | 1 |
CS(=O)(=O)Cl.C1(CC1)C(=O)N1C[C@@H](CC1)CO>ClCCl.CCN(CC)CC>CS(=O)(=O)OC[C@H]1CN(CC1)C(=O)C1CC1 | 3 |
BrC=1C=C2CCC(C2=CC1)O.C[C@H]1CN(CCN1)C(=O)OC(C)(C)C>ClS(Cl)=O.CCN(CC)CC.[I-].[Na+]>BrC=1C=C2CCC(C2=CC1)N1[C@H](CN(CC1)C(=O)OC(C)(C)C)C | 3 |
[Br:1][C:2]1[N:7]=[C:6]([NH2:8])[CH:5]=[CH:4][C:3]=1[O:9][CH3:10].CCN(CC)CC.[F:18][C:19]1([F:34])[O:23][C:22]2[CH:24]=[CH:25][C:26]([C:28]3([C:31](Cl)=[O:32])[CH2:30][CH2:29]3)=[CH:27][C:21]=2[O:20]1>ClCCl>[Br:1][C:2]1[N:7]=[C:6]([NH:8][C:31]([C:28]2([C:26]3[CH:25]=[CH:24][C:22]4[O:23][C:19]([F:34])([F:18])[O:20][C:21]... | 1 |
ClC1=NC=C(C(=O)OC)C=C1.ClC1=C(C=CC(=C1)O)C(C(C(F)(F)F)(O)C=1C=CC2=C(N(C(O2)=O)C)C1)C>N(C)(C)C=O.CCN(CC)CC.N12CCN(CC1)CC2>COC(C1=CN=C(C=C1)OC1=CC(=C(C=C1)C(C(C(F)(F)F)(C=1C=CC2=C(N(C(O2)=O)C)C1)O)C)Cl)=O | 3 |
C1(CC1)C1=NC(=C(C#N)C=C1C1=CN=NC(=C1)O)N1C[C@H](N(CC1)C(CCOC)=O)C1CC1>ClCCl.CCN(CC)CC.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>FC(S(=O)(=O)OC=1N=NC=C(C1)C=1C(=NC(=C(C1)C#N)N1C[C@H](N(CC1)C(CCOC)=O)C1CC1)C1CC1)(F)F | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([NH:11][C:12]2[N:17]=[C:16]([N:18]3[C:22]([CH3:23])=[CH:21][C:20]([C:24]([F:27])([F:26])[F:25])=[N:19]3)[C:15]([C:28]3[CH:29]=[C:30]([C:36](O)=[O:37])[C:31]([O:34][CH3:35])=[N:32][CH:33]=3)=[CH:14][N:13]=2)[CH:6]=[C:7]([O:9][CH3:10])[CH:8]=1.[CH3:39][C:40]1[S:41][C:42]([S:46]([NH2:49])(=[... | 2 |
[CH3:1][C:2]1[CH:22]=[CH:21][CH:20]=[C:19]([CH3:23])[C:3]=1[CH2:4][N:5]1[C:13]2[C:8](=[CH:9][CH:10]=[C:11]([CH2:14][C:15]([OH:17])=[O:16])[CH:12]=2)[C:7]([CH3:18])=[CH:6]1.[OH-].[K+:25]>C(O)C>[CH3:1][C:2]1[CH:22]=[CH:21][CH:20]=[C:19]([CH3:23])[C:3]=1[CH2:4][N:5]1[C:13]2[C:8](=[CH:9][CH:10]=[C:11]([CH2:14][C:15]([O-:17... | 1 |
[H-].[Na+].[CH3:3][O:4][C:5]1[CH:6]=[C:7]([CH:11]=[CH:12][C:13]=1[O:14][CH3:15])[CH2:8][CH2:9][OH:10].[Cl:16][C:17]([Cl:21])([Cl:20])[C:18]#[N:19].O>C(Cl)Cl>[Cl:16][C:17]([Cl:21])([Cl:20])[C:18](=[NH:19])[O:10][CH2:9][CH2:8][C:7]1[CH:11]=[CH:12][C:13]([O:14][CH3:15])=[C:5]([O:4][CH3:3])[CH:6]=1 | 1 |
C(O)(=O)C.OO.[Cl:7][C:8]1[CH:9]=[C:10]([C:20]([O:22][CH2:23][CH3:24])=[O:21])[C:11]([CH3:19])=[C:12]2[C:17]=1S[CH2:15][CH2:14][C:13]2=[O:18].[S:25]([O-:28])(O)=[O:26].[Na+]>O>[Cl:7][C:8]1[CH:9]=[C:10]([C:20]([O:22][CH2:23][CH3:24])=[O:21])[C:11]([CH3:19])=[C:12]2[C:17]=1[S:25](=[O:28])(=[O:26])[CH2:15][CH2:14][C:13]2=[... | 1 |
C[Si]([N-][Si](C)(C)C)(C)C.[K+].[CH3:11][C:12]1([CH3:29])[CH2:21][C:20]2[C:15](=[CH:16][C:17]([C:22]3[CH:23]=[N:24][CH:25]=[N:26][CH:27]=3)=[CH:18][CH:19]=2)[C:14](=O)[CH2:13]1.[C:30]1(C)C=CC=C[CH:31]=1>[Br-].C([P+](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)C.C(=O)(O)[O-].[Na+].ClCCl>[CH:30](=[C:14]1[C:15]2[CH:16]=[C:17]([C... | 2 |
C(C1=CC=CC=C1)(=O)NC1[C@@H]2N(C(=C(CS2=O)C)C(=O)O)C1=O>ClCCl.BrN1C(CCC1=O)=O.C[SiH](N([Si](C)(C)C)C)C.C12(C(=O)CC(CC1)C2(C)C)CS(=O)(=O)O>C(C1=CC=CC=C1)(=O)NC1[C@@H]2N(C(=C(CS2=O)CBr)C(=O)O[Si](C)(C)C)C1=O | 3 |
CI.C(C)(C)(C)OC(N(CC1=C(C=CC=C1)OC)CCC1=CNC2=CC=CC(=C12)OCC1=CC=CC=C1)=O>N(C)(C)C=O.CC(C)(C)[O-].[K+].O>C(C)(C)(C)OC(N(CC1=C(C=CC=C1)OC)CCC1=CN(C2=CC=CC(=C12)OCC1=CC=CC=C1)C)=O | 3 |
COCCl.ClC=1C=C(C=C(C1)Cl)C1=CC(=CC(=C1)O)C(=O)OC>ClCCl.C(C)(C)N(C(C)C)CC>ClC=1C=C(C=C(C1)Cl)C1=CC(=CC(=C1)OCOC)C(=O)OC | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([N+]([O-])=O)[CH:5]=[CH:4][N:3]=1.[OH:11][C:12]1[CH:21]=[C:20]2[C:15]([CH2:16][CH2:17][CH:18]([C:22]([OH:24])=[O:23])[CH2:19]2)=[CH:14][CH:13]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>CN(C)C=O>[Cl:1][C:2]1[CH:7]=[C:6]([O:11][C:12]2[CH:21]=[C:20]3[C:15]([CH2:16][CH2:17][CH:18]([C:22]([OH:24])=[O:23])[CH2:1... | 2 |
[NH2:1][CH2:2][CH:3]1[CH2:8][CH2:7][N:6]([C:9]([O:11][CH2:12][C:13]2[CH:18]=[CH:17][C:16]([CH3:19])=[CH:15][CH:14]=2)=[O:10])[CH2:5][CH2:4]1.Cl[C:21]1[N:26]=[CH:25][CH:24]=[CH:23][N:22]=1>>[N:22]1[CH:23]=[CH:24][CH:25]=[N:26][C:21]=1[NH:1][CH2:2][CH:3]1[CH2:8][CH2:7][N:6]([C:9]([O:11][CH2:12][C:13]2[CH:14]=[CH:15][C:16... | 1 |
[NH:1]1[CH2:5][CH2:4][CH2:3][CH2:2]1.[CH2:6]([O:13][N:14]1[C:23](=[O:24])[C:22]2[C:17](=[CH:18][C:19](F)=[C:20]([F:25])[CH:21]=2)[N:16]([CH2:27][CH2:28][F:29])[C:15]1=[O:30])[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.C(N(CC)CC)C>C(#N)C>[CH2:6]([O:13][N:14]1[C:23](=[O:24])[C:22]2[C:17](=[CH:18][C:19]([N:1]3[CH2:5][CH2:... | 1 |
C(C)OC(C1=C(N=C(C=C1OC1=C(C=CC(=C1)Cl)Cl)C)Cl)=O>>ClC1=C(C(=O)[O-])C(=CC(=N1)C)OC1=C(C=CC(=C1)Cl)Cl.[Li+] | 5 |
FC1=CC=C(C#N)C=C1.FC(C=1C=C(C=CC1)S)(F)F>>FC(C=1C=C(C=CC1)SC1=CC=C(C#N)C=C1)(F)F | 5 |
BrCC#CC.C(C)(=O)NC1=C(C=CC=C1)O>C([O-])([O-])=O.[K+].[K+].[I-].[Na+].C(C)C(=O)C>C(C#CC)OC1=C(C=CC=C1)NC(C)=O | 3 |
C(C)(C)(C)OC(=O)N(C(OC(C)(C)C)=O)[C@@H]1C(O[C@H]([C@@H]([C@H](CCC1)OCC(=C)C)OCC(=C)C)C)=O>>C(C)(C)(C)OC(=O)N(C(OC(C)(C)C)=O)[C@@H]1C(O[C@H]([C@@H]([C@H](CCC1)OCC(C)C)OCC(C)C)C)=O | 5 |
BrC1=NC(=CC=C1)C(C)(C)C.CSC1=NC=C2C(=N1)NN(C2=O)C(C(F)(F)F)C>[Cu]I.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.CNCCNC>C(C)(C)(C)C1=CC=CC(=N1)N1N(C(C=2C1=NC(=NC2)SC)=O)C(C(F)(F)F)C | 3 |
FC1C=CC=C(F)C=1C[O:5][C:6](=[O:39])[C:7]1[CH:12]=[CH:11][CH:10]=[C:9]([N:13]2[C:17]([CH3:18])=[CH:16][CH:15]=[C:14]2[C:19]2[CH:24]=[C:23]([C:25]([F:28])([F:27])[F:26])[CH:22]=[CH:21][C:20]=2[O:29][CH2:30][C:31]2[C:36]([F:37])=[CH:35][CH:34]=[CH:33][C:32]=2[F:38])[N:8]=1.[OH-].[Na+].Cl>C(O)C.C(Cl)Cl>[F:27][C:25]([F:26])... | 2 |
O1C(=CC2=C1C=CC=C2)C2=CC=C(C(=O)OC(C)(C)C)C=C2>CO[H].[HH].[Ni]>O1C(CC2=C1C=CC=C2)C2=CC=C(C(=O)OC(C)(C)C)C=C2 | 3 |
ClC=1C=CC(=C(C1)C=1C=C(C=2OCCNC2N1)C=1C=C(C=NC1)NC(=O)CCN1CCN(CC1)C(=O)OC(C)(C)C)F>C1(=CC=CC=C1)C.ClCCl.C(=O)(C(F)(F)F)O>ClC=1C=CC(=C(C1)C=1C=C(C=2OCCNC2N1)C=1C=C(C=NC1)NC(CCN1CCNCC1)=O)F | 3 |
COC1=C(C=C(C=C1)OC)CC(=O)Cl.NC1=CC(=NC(=C1C#N)CCC)N>ClCCl.c1ccncc1>NC1=CC(=NC(=C1C#N)CCC)NC(CC1=C(C=CC(=C1)OC)OC)=O | 3 |
C(C1=CC=CO1)O.C(CCCC(=O)OC)(=O)OC>CO[H].[Na]>C(CCCC(=O)OCC1=CC=CO1)(=O)OCC1=CC=CO1 | 3 |
[CH:1]1([CH2:7][CH2:8][O:9][C:10]2[CH:11]=[C:12]([CH:29]=[CH:30][CH:31]=2)[C:13]([N:15]2[CH2:20][CH2:19][N:18](C(OC(C)(C)C)=O)[CH2:17][CH:16]2C)=[O:14])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[ClH:32].[CH3:33]COC(C)=O>>[ClH:32].[CH:1]1([CH2:7][CH2:8][O:9][C:10]2[CH:11]=[C:12]([CH:29]=[CH:30][CH:31]=2)[C:13]([N:15]2[CH2:20... | 2 |
[N+](=[C:3]([C:8]([O:10][CH:11]([C:16]([Cl:19])([Cl:18])[Cl:17])[CH:12]=[C:13]([CH3:15])[CH3:14])=[O:9])[C:4]([O:6][CH3:7])=[O:5])=[N-]>CCCCCCCC.C(OCC)(=O)C.[Cu]>[Cl:17][C:16]([Cl:19])([Cl:18])[CH:11]1[CH:12]2[C:3]([C:4]([O:6][CH3:7])=[O:5])([C:13]2([CH3:15])[CH3:14])[C:8](=[O:9])[O:10]1 | 1 |
CC1(NCCOC1)C.ClC=1C=C(C=CC1)C#CC=1C=NC(=NC1)C(=O)O>>CC1(N(CCOC1)C(=O)C1=NC=C(C=N1)C#CC1=CC(=CC=C1)Cl)C | 5 |
C1COCCN1.OC=1C=C(C=O)C=CC1>CO[H].[Na+].[BH4-]>N1(CCOCC1)CC=1C=C(C=CC1)O | 3 |
C(C=C)C1=CC=C(C=2CC=C(OC21)C2=NN=NN2)OCCC(C)C>CCO[H].[HH].[Pd]>CC(CCOC1=CC=C(C2=C1C(C=C(O2)C2=NN=NN2)=O)CCC)C | 3 |
Br[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][CH2:9][C:10]([C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([CH3:19])[CH:14]=1)([F:12])[F:11].FC(F)(C1C=CC=CC=1)COCCCCCC[N:30]1[C:38](=[O:39])[C:37]2[C:32](=[CH:33][CH:34]=[CH:35][CH:36]=2)[C:31]1=[O:40]>>[F:11][C:10]([F:12])([C:13]1[CH:18]=[CH:17][CH:16]=[C:15]([CH3:19])[CH:14]=... | 1 |
ClC1=CC=CC2=C1C(N1[C@H](C=3N2C=NC3C(=O)N)CC1)=O>c1ccncc1.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.O1CCOCC1>ClC1=CC=CC2=C1C(N1[C@H](C=3N2C=NC3C#N)CC1)=O | 3 |
[F:1][C:2]([F:16])([F:15])[C:3]([NH:5][CH:6]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH2:8][CH2:7]1)=[O:4].[Al+3].[Cl-].[Cl-].[Cl-].[Cl:21][CH2:22][C:23](Cl)=[O:24].O>C(Cl)Cl>[Cl:21][CH2:22][C:23]([C:12]1[CH:13]=[C:14]2[C:9]([CH2:8][CH2:7][CH:6]2[NH:5][C:3](=[O:4])[C:2]([F:15])([F:16])[F:1])=[CH:10][CH:11]=1)=[O... | 2 |
[F:1][C:2]1[C:3]([N+:16]([O-])=O)=[CH:4][C:5]([N+:13]([O-])=O)=[C:6](/[CH:8]=[CH:9]/N(C)C)[CH:7]=1>[Ni].CCO>[F:1][C:2]1[CH:7]=[C:6]2[C:5](=[CH:4][C:3]=1[NH2:16])[NH:13][CH:9]=[CH:8]2 | 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](=[O:22])[C:15]3[CH:20]=[CH:19][C:18](F)=[CH:17][CH:16]=3)[CH2:10][CH2:9]2)=[O:7])=[CH:4][CH:3]=1.[C-:25]#[N:26].[K+]>CN(C=O)C>[CH3:1][C:2]1[CH:24]=[CH:23][C:5]([C:6]([N:8]2[CH2:13][CH2:12][CH:11]([C:14](=[O:22])[C:15]3[CH:20]=[CH:19][C:18]([C:... | 2 |
ClCC1=NC2=C(N1C[C@H]1OCC1)C=C(C=C2)C(=O)OC.C(C1=CC=CC=C1)OC1=NSC(=N1)N1CCNCC1>CC#N.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)OC1=NSC(=N1)N1CCN(CC1)CC1=NC2=C(N1C[C@H]1OCC1)C=C(C=C2)C(=O)OC | 3 |
C([NH:9][C:10]([NH:21][CH2:22][CH2:23][CH2:24][C:25]1[N:26]=[CH:27][NH:28][CH:29]=1)=[N:11][CH2:12][CH2:13][S:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)(=O)C1C=CC=CC=1>Cl>[NH:28]1[CH:29]=[C:25]([CH2:24][CH2:23][CH2:22][NH:21][C:10]([NH:11][CH2:12][CH2:13][S:14][C:15]2[CH:16]=[CH:17][CH:18]=[CH:19][CH:20]=2)=[NH... | 1 |
ClS(=O)(=O)C1=C(CO[C@@H]2CN(CC2)C(=O)OC(C)(C)C)C=C(C=C1)F.NC1=CC=C2[C@@H]3[C@H](COC2=C1C(=O)OC)C3>ClCCl>FC=1C=CC(=C(CO[C@@H]2CN(CC2)C(=O)OC(C)(C)C)C1)S(NC=1C=CC=2[C@@H]3[C@H](COC2C1C(=O)OC)C3)(=O)=O | 3 |
[CH2:1]([N:3](C=O)[N:4]1[C:13]2[CH:12]=[C:11]3[O:14][CH2:15][O:16][C:10]3=[CH:9][C:8]=2[C:7](=[O:17])[C:6]([C:18]([O:20]CC)=[O:19])=[CH:5]1)[CH3:2].[OH-].[K+]>C(O)C.O>[CH2:1]([NH:3][N:4]1[C:13]2[CH:12]=[C:11]3[O:14][CH2:15][O:16][C:10]3=[CH:9][C:8]=2[C:7](=[O:17])[C:6]([C:18]([OH:20])=[O:19])=[CH:5]1)[CH3:2] | 1 |
[NH2:1][C:2]1[C:7]([C:8]#[N:9])=[C:6](Cl)[N:5]=[CH:4][N:3]=1.[F:11][C:12]1[CH:17]=[CH:16][C:15]([C:18]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[N:21]=[CH:20][C:19]=2[CH:28]([NH2:30])[CH3:29])=[CH:14][CH:13]=1.CCN(C(C)C)C(C)C>C(O)CCC>[NH2:1][C:2]1[C:7]([C:8]#[N:9])=[C:6]([NH:30][CH:28]([C:19]2[CH:20]=[N:21][C:22]... | 2 |
NC=1C=NC=CC1N1C[C@H](CCC1)NC(OC(C)(C)C)=O.BrC1=COC=2C1=NC(=CC2)C(=O)O>N(C)(C)C=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=COC=2C1=NC(=CC2)C(=O)NC=2C=NC=CC2N2C[C@H](CCC2)NC(OC(C)(C)C)=O | 3 |
CN.N[C@@H](C(=O)O)CC1=CC(=CC=C1)Br>O.C(C)(=O)O.N(=O)[O-].[Na+]>BrC=1C=C(C=CC1)C[C@H](C(=O)O)O | 3 |
[CH2:1]([O:8][C:9]([NH:11][C@@H:12]([C:27]([O:29]C)=[O:28])[CH2:13][O:14][CH2:15][CH2:16][NH:17][CH2:18][C:19]1[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[CH:21][CH:20]=1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[OH-].[Na+]>C(O)C>[CH2:1]([O:8][C:9]([NH:11][C@@H:12]([C:27]([OH:29])=[O:28])[CH2:13][O:14][CH2:15][CH2:1... | 2 |
N[C:2]1[CH:9]=[CH:8][CH:7]=[C:6]([O:10][CH:11]([F:13])[F:12])[C:3]=1[C:4]#[N:5].[ClH:14].N([O-])=O.[Na+].[S:19](=[O:21])=[O:20]>C(O)(=O)C.O>[C:4]([C:3]1[C:6]([O:10][CH:11]([F:13])[F:12])=[CH:7][CH:8]=[CH:9][C:2]=1[S:19]([Cl:14])(=[O:21])=[O:20])#[N:5] | 1 |
C(=O)=O.C(C)(C)NC(C)C.[Li].ClC1=CC=C(C(=N1)F)OC1=CC(=CC=C1)C(F)(F)F>C1CCCO1.Cl>ClC1=CC(=C(C(=N1)F)OC1=CC(=CC=C1)C(F)(F)F)C(=O)O | 4 |
OC=1C=C(C=O)C=CC1.OCCC1=NC=CC=C1>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OCC)C(=O)OCC>N1=C(C=CC=C1)CCOC=1C=C(C=O)C=CC1 | 3 |
[C:1](Cl)(=[O:4])[CH:2]=[CH2:3].[Cl:6][C:7]1[C:8]([C:31]2[C:39]3[C:34](=[CH:35][CH:36]=[CH:37][CH:38]=3)[N:33]([CH3:40])[CH:32]=2)=[N:9][C:10]([NH:13][C:14]2[C:19]([O:20][CH3:21])=[CH:18][C:17]([N:22]3[CH2:26][CH2:25][C@@H:24]([N:27]([CH3:29])[CH3:28])[CH2:23]3)=[C:16]([NH2:30])[CH:15]=2)=[N:11][CH:12]=1.CCN(C(C)C)C(C)... | 1 |
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