smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)(SC1=C(C(=C(C=C1)F)Br)C#N)=O>C1CCCO1.C(C)OCC.N>BrC1=C(C#N)C(=CC=C1F)S | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NC(C(=O)O)C1=C(C=C(C=C1)F)F>O.C1CCCO1.C(O)([O-])=O.[Na+]>CC(C)(OC(=O)NC(C(=O)O)C1=C(C=C(C=C1)F)F)C | 3 |
C([O:4][CH2:5][C:6]([CH3:46])([CH3:45])[CH2:7][N:8]1[C:14]2[CH:15]=[CH:16][C:17]([Cl:19])=[CH:18][C:13]=2[C@@H:12]([C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([O:26][CH3:27])[C:21]=2[O:28][CH3:29])[O:11][C@H:10]([CH2:30][C:31]([NH:33][C:34]2[S:35][CH:36]=[C:37]([CH2:39][C:40]([O:42]C)=[O:41])[N:38]=2)=[O:32])[C:9]1=[O:44])(=O... | 2 |
C[Si](C)(C)C=[N+]=[N-].C1(OC(CC12CCCC2)=O)=O.BrC=1C=C(CNC=2C(=CC(=CC2)OCC2=NC3=CC=CC=C3C=C2)N)C=CC1>>BrC=1C=C(CN2C(=NC3=C2C=CC(=C3)OCC3=NC2=CC=CC=C2C=C3)CC3(CCCC3)C(=O)OC)C=CC1 | 5 |
OC1=NC=2N(C=C1)N=CC2C(=O)OCC.Cl.FC=1C=CC(=C(C1)C1C[C@H](CN1)O)OC>>FC=1C=CC(=C(C1)[C@@H]1N(CC(C1)O)C1=NC=2N(C=C1)N=CC2C(=O)OCC)OC | 5 |
[C:1](Cl)(=O)[C:2]([Cl:4])=[O:3].[CH2:7]([C:11]1[N:12]([CH3:23])[C:13]2[C:18](C=1C(O)=O)=[CH:17][CH:16]=[CH:15][CH:14]=2)[CH2:8][CH2:9][CH3:10]>C(Cl)Cl>[CH2:7]([C:11]1[N:12]([CH3:23])[C:13]2[C:14]([C:1]=1[C:2]([Cl:4])=[O:3])=[CH:15][CH:16]=[CH:17][CH:18]=2)[CH2:8][CH2:9][CH3:10] | 1 |
[N:1]1[C:10]2[CH:9]([OH:11])[CH2:8][CH2:7][CH2:6][C:5]=2[CH:4]=[CH:3][CH:2]=1.[CH3:12][S:13](Cl)(=[O:15])=[O:14]>CN(C)C1C=CN=CC=1.ClCCl.O>[CH3:12][S:13]([O:11][CH:9]1[C:10]2[N:1]=[CH:2][CH:3]=[CH:4][C:5]=2[CH2:6][CH2:7][CH2:8]1)(=[O:15])=[O:14] | 1 |
C(C1=CC=CC=C1)OC(=O)N[C@H]1COC2=C(C1)C(=CC(=C2C#N)N2CC1CCC(C2)N1C(=O)OC(C)(C)C)F>[HH].C(C)(=O)OCC.[Pd]>N[C@H]1COC2=C(C1)C(=CC(=C2C#N)N2CC1CCC(C2)N1C(=O)OC(C)(C)C)F | 3 |
CC=1SC(=C(N1)C)B1OC(C)(C)C(C)(C)O1.C(C)(C)(C)OC(COC1=C(C=C(C=C1)Br)C#CC1=CC(=CC=C1)S(=O)(=O)CCC)=O>>C(C)(C)(C)OC(COC1=C(C=C(C=C1)C1=C(N=C(S1)C)C)C#CC1=CC(=CC=C1)S(=O)(=O)CCC)=O | 5 |
C1(C=2C(C(N1)=O)=CC=CC2)=O.O(C1=CC=CC=C1)C1=CC2=C(C=C(O2)CO)C=C1>>O(C1=CC=CC=C1)C1=CC2=C(C=C(O2)CN2C(C3=CC=CC=C3C2=O)=O)C=C1 | 5 |
[CH3:1][N:2]1[C:6]([CH3:7])=[CH:5][N:4]=[C:3]1[CH:8]([NH2:16])[CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.[Cl:17][C:18]1[CH:23]=[CH:22][C:21]([S:24](Cl)(=[O:26])=[O:25])=[CH:20][CH:19]=1>C1COCC1>[Cl:17][C:18]1[CH:23]=[CH:22][C:21]([S:24]([NH:16][CH:8]([C:3]2[N:2]([CH3:1])[C:6]([CH3:7])=[CH:5][N:4]=2)[CH2:9][C... | 2 |
[F:1][C:2]([F:32])([F:31])[C:3]1[CH:4]=[C:5]([CH:24]=[C:25]([C:27]([F:30])([F:29])[F:28])[CH:26]=1)[C:6]([N:8]1[CH2:13][CH2:12][NH:11][CH2:10][C@H:9]1[CH2:14][C:15]1[C:23]2[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=2)[NH:17][CH:16]=1)=[O:7].[CH3:33][N:34]1[CH:38]=[C:37]([CH:39]=O)[CH:36]=[N:35]1.C(O[BH-](OC(=O)C)OC(=O)C)(=O... | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][N:3]=1.[F:8][CH:9]([F:13])[C:10](O)=[O:11].CCN=C=NCCCN(C)C.Cl>ClCCl.CN(C1C=CN=CC=1)C>[F:8][CH:9]([F:13])[C:10]([N:1]=[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][NH:3]1)=[O:11] | 1 |
FC(C=1C=C(C=CC1)[C@H](CCC)NC(=O)C=1C=NN(C1COC)C1=CC=C(C=C1)Cl)(F)F>>FC(C=1C=C(C=CC1)[C@H](CCC)NC(=O)C=1C=NN(C1CO)C1=CC=C(C=C1)Cl)(F)F | 5 |
C1(CC1)N.BrC1=CC=2[C@@]3(C4=CC(=CC=C4OC2C=C1)OCC(C)(C)C)N=C(OC3)N>O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mo].C(C)(=O)O[Pd]CC1=C(C=CC=C1)P(C1=C(C=CC=C1)C)C1=C(C=CC=C1)C>NC=1OC[C@]2(C3=CC(=CC=C3OC=3C=CC(=CC23)C(=O)NC2CC2)OCC(C)(C)C)N1 | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([OH:8])[CH:5]=[CH:4][C:3]=1[CH:9]([CH3:24])[C:10]([C:16]1[CH:17]=[CH:18][C:19](=[O:23])[N:20]([CH3:22])[CH:21]=1)([OH:15])[C:11]([F:14])([F:13])[F:12].[F:25][C:26]1[CH:31]=[CH:30][C:29](B(O)O)=[CH:28][C:27]=1[O:35][CH3:36].N1C=CC=CC=1>C(Cl)Cl.C([O-])(=O)C.[Cu+2].C([O-])(=O)C>[Cl:1][C:2]1[CH:7]=... | 1 |
[O:1]1[CH:5]=[CH:4][CH2:3][C:2]1=[CH:6][CH:7]=[CH:8]N.[CH2:10]([NH2:13])[CH:11]=[CH2:12]>>[CH3:12][CH:11]1[CH2:7][CH:6]=[CH:2][CH2:3][CH2:4][CH:5]=[CH:8][CH2:7][CH:6]([C:2]2[O:1][CH:5]=[CH:4][CH:3]=2)[N:13]=[CH:10]1 | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:15][CH2:14][CH:13]2[CH:10]([N:11](CC3C=CC=CC=3)[CH2:12]2)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2]>CCO.[OH-].[OH-].[Pd+2]>[C:1]([O:5][C:6]([N:8]1[CH2:15][CH2:14][CH:13]2[CH:10]([NH:11][CH2:12]2)[CH2:9]1)=[O:7])([CH3:4])([CH3:2])[CH3:3] | 1 |
FC=1C=CC(=NC1)C(=O)OC.O1C(OCC1)C1CCNCC1>O.CS(=O)C.C(C)(C)N(C(C)C)CC>O1C(OCC1)C1CCN(CC1)C=1C=CC(=NC1)C(=O)OC | 3 |
ClC=1C(=CC(=C(C(=O)NC=2C=C(C=CC2C(=O)OC)C2=CC(=C(C=C2)F)F)C1)S(N(C)C)(=O)=O)C#C[Si](C)(C)C>CO[H].ClCCl.Cl.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC>ClC=1C(=CC(=C(C(=O)NC=2C=C(C=CC2C(=O)OC)C2=CC(=C(C=C2)F)F)C1)S(N(C)C)(=O)=O)C#C | 3 |
O1[C:5]2([CH2:10][CH2:9][N:8]([C:11]3[C:12]([CH2:33][CH3:34])=[CH:13][C:14]4[C:26](=[O:27])[C:25]5[C:24]6[C:19](=[CH:20][C:21]([C:28]#[N:29])=[CH:22][CH:23]=6)[NH:18][C:17]=5[C:16]([CH3:31])([CH3:30])[C:15]=4[CH:32]=3)[CH2:7][CH2:6]2)[O:4]CC1.Cl.[OH-].[Na+]>C1COCC1.C(OCC)(=O)C>[CH2:33]([C:12]1[C:11]([N:8]2[CH2:7][CH2:6... | 1 |
CC(OC([N:8]1[CH2:13][CH2:12][CH:11]([C:14](=O)[C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([O:21][CH3:22])C=2OC)[CH2:10][CH2:9]1)=O)(C)C.FC(F)(F)[C:28]([OH:30])=O.C[CH2:34][O:35]CC>>[CH3:22][O:21][C:17]1[C:18]([O:35][CH3:34])=[CH:19][CH:20]=[CH:15][C:14]=1[C:11]1([CH:28]=[O:30])[CH2:10][CH2:9][NH:8][CH2:13][CH2:12]1 | 1 |
C1(=CC=CC=C1)C1=NOC(=C1C=O)C.CC=1SC(=C(N1)C)C(=O)O>C1CCCO1.C(CCC)[Li].CCCCCC>COC(=O)C1=C(N=C(S1)CC(C=1C(=NOC1C)C1=CC=CC=C1)O)C | 3 |
[CH3:1][N:2]([CH3:38])[C:3]([O:5][C:6]1[CH:7]=[C:8]([C:12]2[CH:13]=[C:14]([C:22]([NH:24][C:25]3[CH:26]=[C:27](/[CH:31]=[CH:32]/[C:33]([O:35]CC)=[O:34])[CH:28]=[CH:29][CH:30]=3)=[O:23])[C:15]3[C:20]([CH:21]=2)=[CH:19][CH:18]=[CH:17][CH:16]=3)[CH:9]=[CH:10][CH:11]=1)=[O:4].O[Li].O>C1COCC1.O>[CH3:38][N:2]([CH3:1])[C:3]([O... | 1 |
BrCC=1C=C(O[Si](C)(C)C(C)(C)C)C=CC1>CC#N.BrN1C(CCC1=O)=O>BrC1=C(C=C(O[Si](C)(C)C(C)(C)C)C=C1)CBr | 3 |
C(C)(=O)OC(C)=O.FC(OC1=CC=C(C=O)C=C1)(F)F.FC(OC1=CC=C(C(=O)NCC(=O)O)C=C1)(F)F>>FC(OC1=CC=C(C=C2N=C(OC2=O)C2=CC=C(C=C2)OC(F)(F)F)C=C1)(F)F | 5 |
C(C)OC(=O)C=1C=NC2=C(C=CC=C2C1Cl)OC>[HH].[Pd].C(C)(=O)O>COC=1C=CC=C2C=C(C=NC12)C(=O)OCC | 3 |
ClC1=C(C(=NN(C1=O)CC(=O)NCC1=CC=NC=C1)OCOCC[Si](C)(C)C)N[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)C>>Cl.ClC1=C(C(=NN(C1=O)CC(=O)NCC1=CC=NC=C1)O)N[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)C | 5 |
[CH2:1]([O:3][C:4](=[O:23])[C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([S:11][C:12]2[C:20]3[C:15](=[CH:16][C:17]([Cl:21])=[CH:18][CH:19]=3)[NH:14][C:13]=2[CH3:22])[CH:6]=1)[CH3:2].Br[C:25]1[CH:26]=[N:27][N:28]([CH2:30][C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[CH:29]=1>>[CH2:1]([O:3][C:4](=[O:23])[C:5]1[CH:10]=[CH:9][CH:8]=[... | 1 |
C(OC(=O)[NH:7][C:8]1[CH:13]=[CH:12][C:11]([CH2:14][N:15]2[CH2:20][CH2:19][N:18]([CH2:21][CH3:22])[CH2:17][CH2:16]2)=[CH:10][N:9]=1)(C)(C)C.[ClH:24]>O1CCOCC1>[ClH:24].[CH2:21]([N:18]1[CH2:17][CH2:16][N:15]([CH2:14][C:11]2[CH:12]=[CH:13][C:8]([NH2:7])=[N:9][CH:10]=2)[CH2:20][CH2:19]1)[CH3:22] | 1 |
[H-].[Na+].CS(O[CH2:8][CH:9]([S:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22]/[CH:23]=[CH:24]\[CH2:25]/[CH:26]=[CH:27]\[CH2:28][CH2:29][CH2:30][CH2:31][CH3:32])[CH2:10][N:11]([CH3:13])[CH3:12])(=O)=O>C1C=CC=CC=1>[CH2:15]([S:14][CH2:8][CH:9]([S:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH... | 2 |
FC1=NC=CC(=C1)CN.ClC1=CC(=NC=2N1N=C(C2I)C)C>CCO[H].C(C)(C)N(C(C)C)CC>FC1=NC=CC(=C1)CNC1=CC(=NC=2N1N=C(C2I)C)C | 3 |
C(C)(C)(C)OC(=O)N1C(CC(CC1CC)N(C=1OC=C(N1)C(=O)OCC)CC1=CC(=CC(=C1)C(F)(F)F)Cl)CC1=CC=CC=C1>C1CCCO1.CCO[H].[BH4-].[Li+]>C(C)(C)(C)OC(=O)N1C(CC(CC1CC)N(C=1OC=C(N1)CO)CC1=CC(=CC(=C1)C(F)(F)F)Cl)CC1=CC=CC=C1 | 3 |
C(N1C[CH2:12][CH:11]([N:14]2[C:18]3=[N:19][C:20]([Cl:31])=[N:21][C:22]([N:23]4[CH2:29][CH:28]5[O:30][CH:25](CC5)[CH2:24]4)=[C:17]3[CH:16]=[N:15]2)CC1)C1C=CC=CC=1.[CH2:32](NN)[CH3:33].NN.C12OC(CC1)CNC2>>[Cl:31][C:20]1[N:19]=[C:18]2[N:14]([CH2:11][CH3:12])[N:15]=[CH:16][C:17]2=[C:22]([N:23]2[CH:29]3[CH2:32][CH2:33][CH:24... | 1 |
N1N=CN=C1.FC1=C(C=CC=C1)C=1N=C(N2N=CNC(C21)=O)C>CC#N.CCN(CC)CC.P(=O)(Cl)(Cl)Cl>FC1=C(C=CC=C1)C=1N=C(N2N=CN=C(C21)N2N=CN=C2)C | 3 |
[C:1]([N:4]1[C:13]2[C:8](=[CH:9][C:10]([NH2:14])=[CH:11][CH:12]=2)[C:7]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)([CH3:15])[CH2:6][C:5]1([CH3:23])[CH3:22])(=[O:3])[CH3:2].[I:24][C:25]1[CH:33]=[CH:32][C:28]([C:29](Cl)=[O:30])=[CH:27][CH:26]=1>N1C=CC=CC=1>[C:1]([N:4]1[C:13]2[C:8](=[CH:9][C:10]([NH:14][C:29](=[O:30]... | 1 |
FC1=NC=C(C=C1C(O)C1=CC=CC=C1)C>>C(C1=CC=CC=C1)C=1C(=NC=C(C1)C)F | 5 |
C([O:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH:11]1[C:20]2[C:16]3=[C:17]([C:21](=[O:25])[N:22]([CH3:24])[CH:23]=[C:15]3[C:14]3[CH:26]=[C:27]([CH2:30][S:31]([CH3:34])(=[O:33])=[O:32])[CH:28]=[CH:29][C:13]=3[N:12]1[C:35]1[CH:40]=[CH:39][C:38]([F:41])=[CH:37][C:36]=1[F:42])[NH:18][CH:19]=2)(=O)C.O.[OH-].[Li+].O>O1C... | 2 |
[Cl:1][C:2]1[N:7]=[C:6](Cl)[CH:5]=[C:4]([CH3:9])[N:3]=1.[C:10]([O:14][C:15](=[O:24])[NH:16][C@H:17]1[CH2:22][CH2:21][C@@H:20]([NH2:23])[CH2:19][CH2:18]1)([CH3:13])([CH3:12])[CH3:11]>CO.CCN(C(C)C)C(C)C>[C:10]([O:14][C:15](=[O:24])[NH:16][C@H:17]1[CH2:18][CH2:19][C@@H:20]([NH:23][C:6]2[CH:5]=[C:4]([CH3:9])[N:3]=[C:2]([Cl... | 2 |
C(#N)CC=1C=C(C=CC1)C1=NOC(=N1)C(C)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>NC(C)C1=NC(=NO1)C=1C=C(C=CC1)CC#N | 3 |
Br[CH2:2][C:3]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([CH3:13])[CH:11]=2)[NH:6][C:5](=[O:14])[CH:4]=1.[NH:15]1[C:19]2[CH:20]=[CH:21][CH:22]=[CH:23][C:18]=2[N:17]=[C:16]1[C:24]1[S:28][CH:27]=[N:26][C:25]=1[CH3:29]>>[CH3:13][C:10]1[CH:11]=[C:12]2[C:7](=[CH:8][CH:9]=1)[NH:6][C:5](=[O:14])[CH:4]=[C:3]2[CH2:2][N:15]1[C:19]2[CH:2... | 2 |
C1(CCCCC1)NC1=C(C=C2C(C(=CN(C2=C1)C(CC)CC)/C=C/P(OCC)(OCC)=O)=O)F>>C1(CCCCC1)NC1=C(C=C2C(C(=CN(C2=C1)C(CC)CC)/C=C/P(O)(O)=O)=O)F | 5 |
[CH:1]1([C:5]2[CH:10]=[CH:9][C:8]([C:11]3[N:12]=[CH:13][C:14]([NH2:17])=[N:15][CH:16]=3)=[C:7]([F:18])[C:6]=2[O:19][CH2:20][CH:21]2[CH2:23][O:22]2)[CH2:4][CH2:3][CH2:2]1.[CH2:24]([NH2:28])[CH:25]([CH3:27])[CH3:26]>CO>[NH2:17][C:14]1[N:15]=[CH:16][C:11]([C:8]2[C:7]([F:18])=[C:6]([C:5]([CH:1]3[CH2:4][CH2:3][CH2:2]3)=[CH:... | 1 |
[H-].[Na+].[Cl:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[SH:10].[CH:11]1(OS(C2C=CC(C)=CC=2)(=O)=O)[CH2:15][CH:14]=[CH:13][CH2:12]1.O>CN(C=O)C>[Cl:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[S:10][CH:14]1[CH2:13][CH:12]=[CH:11][CH2:15]1 | 1 |
N1C[C@@H](CC1)CO.O1C(=CC2=C1C=CC=C2)C2=CN=C1N2N=C(C=C1)Cl>>O1C(=CC2=C1C=CC=C2)C2=CN=C1N2N=C(C=C1)N1C[C@@H](CC1)CO | 5 |
[CH3:1][O:2][C:3]1[CH:24]=[CH:23][C:6]([CH2:7][NH:8][C@H:9]2[CH2:14][CH2:13][C@H:12]([NH:15][C:16](=[O:22])[O:17][C:18]([CH3:21])([CH3:20])[CH3:19])[CH2:11][CH2:10]2)=[CH:5][CH:4]=1.C(N(CC)CC)C.[Cl:32][CH2:33][C:34]([CH3:39])([CH3:38])[C:35](Cl)=[O:36]>ClCCl>[Cl:32][CH2:33][C:34]([CH3:39])([CH3:38])[C:35]([N:8]([C@H:9]... | 1 |
O1[C@H](COC2=C1C=CC=C2)CO.P>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.CCCCCC.C(Br)(Br)(Br)Br>BrCC1COC2=C(O1)C=CC=C2 | 3 |
CC(=C)C.N1=CC(=CC=C1)C=O.NC1=CC=C(C(=O)OC)C=C1>>COC(=O)C=1C=C2C(CC(NC2=CC1)C=1C=NC=CC1)(C)C | 5 |
[CH2:1]([NH:5][C:6]1[CH:11]=[N:10][N:9]([CH3:12])[C:8](=[O:13])[C:7]=1Cl)[CH2:2][CH2:3][CH3:4].[F:15][C:16]1[CH:26]=[CH:25][C:24]([C:27]([F:30])([F:29])[F:28])=[CH:23][C:17]=1[C:18]([N:20]=[C:21]=[S:22])=[O:19]>O1CCOCC1>[CH2:1]([N:5]1[C:6]2[CH:11]=[N:10][N:9]([CH3:12])[C:8](=[O:13])[C:7]=2[S:22]/[C:21]/1=[N:20]\[C:18](... | 1 |
ClC1=CC2=C(C=N1)C(OC2CC)=C2C(NC1=CC=C(C=C21)F)=O>CCO[H].[Pd].C(=O)[O-].[NH4+]>C(C)C1OC(C=2C=NC=CC21)=C2C(NC1=CC=C(C=C21)F)=O | 3 |
FC=1C(=C2C(=NC1)N(C=C2B2OC(C(O2)(C)C)(C)C)S(=O)(=O)C2=CC=C(C)C=C2)OC.ClC1=NC=C(C(=N1)N[C@@H]1C[C@@H](CCC1)NC(=O)N1C[C@@H](CC1)F)F>O.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].CC1OCCC1.P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)... | 3 |
ClCC=O.NC1=NC=C(C=N1)C1=NC2=CC=CC=C2C(=N1)NCC(C1=CC=CC=C1)C1=CC=CC=C1>CCO[H]>C1(=CC=CC=C1)C(CNC1=NC(=NC2=CC=CC=C12)C=1C=NC=2N(C1)C=CN2)C2=CC=CC=C2 | 3 |
BrC=1C=C(C=NC1)N[C@@H](CO)C1=CC=CC=C1.FC1(C(NC2=CC=C(C=C12)B1OC(C(O1)(C)C)(C)C)=O)F>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].C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.CN(C=O)C.O>FC1(C(NC2=CC=C(C=C12)C=1C=NC=C(C1)N[C@@H](CO)C1=CC=CC=C1)=O)F | 3 |
[NH2:1][C:2]([NH2:4])=[S:3].[F:5][C:6]1[CH:7]=[CH:8][CH:9]=[C:10]2[C:15]=1[O:14][CH2:13][CH2:12][C:11]2=[C:16](O)[CH3:17].C(=O)(O)[O-].[Na+]>Br>[F:5][C:6]1[CH:7]=[CH:8][CH:9]=[C:10]2[C:11]3([CH2:16][CH2:17][S:3][C:2]([NH2:4])=[N:1]3)[CH2:12][CH2:13][O:14][C:15]=12 | 2 |
C(C)OC(CN1N=NC=C1N1CCN(CC1)C(=O)OC(C)(C)C)=O>O.CO[H].Cl.[OH-].[Li+]>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=CN=NN1CC(=O)O | 3 |
F[C:2]1[C:9]([F:10])=[C:8]([CH3:11])[CH:7]=[CH:6][C:3]=1[C:4]#[N:5].[OH:12][C:13]1[C:14]([O:21][CH3:22])=[C:15]([CH:18]=[CH:19][CH:20]=1)[CH:16]=[O:17].C(=O)([O-])[O-].[Cs+].[Cs+].[OH-].[Na+]>CN(C=O)C>[F:10][C:9]1[C:2]([O:12][C:13]2[CH:20]=[CH:19][CH:18]=[C:15]([CH:16]=[O:17])[C:14]=2[O:21][CH3:22])=[C:3]([CH:6]=[CH:7]... | 1 |
C1(CCC1)N1N=C(C(=C1)[N+](=O)[O-])C>C1CCCO1.CO[H].[HH].[Pd]>C1(CCC1)N1N=C(C(=C1)N)C | 3 |
COC(CCC1=C(C=C(C=C1)OCC(C)C1=C(N=C(O1)C1=CC=C(C=C1)Br)C(C)C)C)=O>CS(=O)C.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+]>COC(CCC1=C(C=C(C=C1)OCC(C)C1=C(N=C(O1)C1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C)C(C)C)C)=O | 3 |
S(=O)(=O)(OC)OC.NC=1C=C(C(=O)O)C=C(C1)[N+](=O)[O-]>>COC(C1=CC(=CC(=C1)[N+](=O)[O-])NC)=O | 5 |
C1(CCCC1)OC1=NC(=NC=C1C)NC=1C=CC(=C(C(=O)OC)C1)B1OC(C(O1)(C)C)(C)C>CC#N.CO[H].[Na+].[BH4-].Cl.C(O)([O-])=O.[Na+]>C1(CCCC1)OC1=NC(=NC=C1C)NC1=CC2=C(B(OC2)O)C=C1 | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C1=CC=CC=C1)OC(=O)[C@H]1N(CC[C@H]1C)[C@@H](C)C1=CC=CC=C1>CO[H]>C(C)(C)(C)OC(=O)N1[C@@H]([C@@H](CC1)C)C(=O)O | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[CH:9]=[CH:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][O:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1>[Pd].CCOC(C)=O>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][O:16][C:17]1[CH:18]=[CH:19][CH:20]=[CH:2... | 1 |
FC1=C(C=CC=C1F)C1=NC=2C(C=NN(C2)CC2=CC(=NO2)C2=CC=C(C=C2)I)=N1>>FC1=C(C=CC=C1F)C1=NC=2C(C=NN(C2)CC2=CC(=NO2)C2=CC=C(C=O)C=C2)=N1 | 5 |
[N:1]([CH2:4][C:5]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[OH:13])=[O:6])=[N+]=[N-].[N:14]([C:17]1[CH:26]=[CH:25][C:20]2[O:21][CH2:22][CH2:23][O:24][C:19]=2[CH:18]=1)=[C:15]=S.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.[N-]=[N+]=[N-].O1C2C=CC(NC3OC(C4C=CC=CC=4[N+]([O-])=O)=CN=3)=CC=2OCC1.[ClH:74].CCOCC>O1CCOCC1.CCOC(C)=... | 2 |
[NH2:1][C:2]1[CH:15]=[CH:14][CH:13]=[CH:12][C:3]=1[C:4](C1C=CC=CC=1)=O.[C:16](#[N:18])[CH3:17]>>[CH3:17][C:16]1[N:18]=[CH:4][C:3]2[C:2](=[CH:15][CH:14]=[CH:13][CH:12]=2)[N:1]=1 | 1 |
C(C)OC1=CC=C(C(=O)NC2(CC2)C(=O)OCC)C=C1>>C(C)OC1=CC=C(C(=O)NC2(CC2)C(=O)O)C=C1 | 5 |
C1(=CC=CC=C1)CC(CC(CC)=O)=O.C(CCCCCCCCCCC)C1=CC(=NO1)CC1=CC=CC=C1>[OH-].[Na+].C(C)(=O)O.Cl.NO>C(CCCCCCCCCCC)C1=NOC(=C1)CC1=CC=CC=C1 | 3 |
S(=O)(=O)(OC)OC.CC1=CC(N2CCOC=3C2=C1C=C(C3)C(C(F)(F)F)(C(F)(F)F)O)=O>N(C)(C)C=O.O.CCO[H].[H-].[Na+]>CC1=CC(N2CCOC=3C2=C1C=C(C3)C(C(F)(F)F)(C(F)(F)F)OC)=O | 3 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([S:10]([C:13]2[CH:22]=[CH:21][CH:20]=[C:19]3[C:14]=2[CH:15]=[CH:16][N:17]=[CH:18]3)(=[O:12])=[O:11])=[CH:6][CH:5]=1)([O-])=O.[OH-].[Na+]>Cl.O>[CH:18]1[C:19]2[C:14](=[C:13]([S:10]([C:7]3[CH:8]=[CH:9][C:4]([NH2:1])=[CH:5][CH:6]=3)(=[O:12])=[O:11])[CH:22]=[CH:21][CH:20]=2)[CH:15]=[CH:16][N:... | 1 |
FC=1C=C(C(=O)O)C=CC1C>N(C)(C)C=O.C(C)OCC.C(C(=O)Cl)(=O)Cl>FC=1C=C(C(=O)Cl)C=CC1C | 3 |
FC(/C=C/C(=O)O)(C)F.Cl.Cl.CC1=CC(=NC=C1)N[C@H]1CNCCC1>>FC(/C=C/C(=O)N1C[C@@H](CCC1)NC1=NC=CC(=C1)C)(C)F | 5 |
[OH:1][C:2]1[C:7]([OH:8])=[CH:6][CH:5]=[CH:4][N:3]=1.Cl[C:10](=[C:15]([Cl:20])[C:16]([F:19])([F:18])[F:17])[C:11]([F:14])([F:13])[F:12]>>[Cl:20][CH:15]([C:10]1([C:11]([F:12])([F:13])[F:14])[O:1][C:2]2=[N:3][CH:4]=[CH:5][CH:6]=[C:7]2[O:8]1)[C:16]([F:19])([F:18])[F:17] | 1 |
[C:1]([O:5][C@@H:6]([C:12]1[C:13]([CH3:32])=[N:14][C:15]2[N:16]([N:24]=[C:25]([C:27]([O:29]CC)=[O:28])[CH:26]=2)[C:17]=1/[CH:18]=[CH:19]/[CH2:20][CH:21]([CH3:23])[CH3:22])[C:7]([O:9][CH2:10][CH3:11])=[O:8])([CH3:4])([CH3:3])[CH3:2].[OH-].[Na+]>CCO>[C:1]([O:5][C@@H:6]([C:12]1[C:13]([CH3:32])=[N:14][C:15]2[N:16]([N:24]=[... | 1 |
BrC=1C=CC(=C(C1)NC(CC(C)(C)C)=O)NCCOC(F)(F)F>>BrC1=CC2=C(N(C(=N2)CC(C)(C)C)CCOC(F)(F)F)C=C1 | 5 |
CNC(=O)C1CCN(CC1)C1=CC=C(C=C1)Br>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].O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+]>CNC(=O)C1CCN(CC1)C1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C | 3 |
[C:1]([O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH:11]([CH3:13])[CH3:12])(=[O:4])[CH:2]=[CH2:3].[C:14]([NH2:18])(=[O:17])[CH:15]=[CH2:16].[C:19]([O:22][CH:23]=[CH2:24])(=[O:21])[CH3:20].N(C(C)(CC(C)C)C#N)=NC(C)(CC(C)C)C#N>CO.C(OCC)(=O)C>[C:1]([O:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH:11]([CH3:13])[CH3:12])(=[O:4])[C... | 1 |
ClN.N1C=CC2=CC=CC=C12>N(C)(C)C=O.C(C)OCC.[H-].[Na+].[O-]S(=O)(=S)[O-].[Na+].[Na+]>N1(C=CC2=CC=CC=C12)N | 3 |
CC=1C=C(C=CC1OC1=CC=2N(C=C1)N=CN2)NC2=NC=NC1=CC=C(C=C21)N.[Si](C)(C)(C(C)(C)C)OCCC#CC(=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>[Si](C)(C)(C(C)(C)C)OCCC#CC(=O)NC=1C=C2C(=NC=NC2=CC1)NC1=CC(=C(C=C1)OC1=CC=2N(C=C1)N=CN2)C | 3 |
CS(=O)(=O)Cl.FC(C1=NC2=C(N1C1=NC(=CC(=N1)N(C1CCNCC1)C)N1CCOCC1)C=CC=C2OC)F>C1CCCO1.CCN(CC)CC>FC(C1=NC2=C(N1C1=NC(=CC(=N1)N(C1CCN(CC1)S(=O)(=O)C)C)N1CCOCC1)C=CC=C2OC)F | 3 |
C(C(=O)OCC)(=O)OCC.C(C)(C)N1CCN(CC1)C1=CC(=C(C=C1)[N+](=O)[O-])C>C1CCCO1.[O-]CC.[K+]>C(C)OC(=O)C=1NC2=CC=C(C=C2C1)N1CCN(CC1)C(C)C | 3 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[CH:8]=[C:7]([CH:12]([CH3:16])[C:13]([OH:15])=[O:14])[CH:6]=[CH:5]2.[C:17](OC(=O)C)(=[O:19])[CH3:18].C1(C)C=CC(S(O)(=O)=O)=CC=1>>[C:17]([O:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[CH:8]=[C:7]([CH:12]([CH3:16])[C:13]([OH:15])=[O:14])[CH:6]=[CH:5]2)(=[O:19])[CH3:18] | 1 |
[CH3:1][C:2]([C:12]1[C:20]2[O:19][CH2:18][CH2:17][C:16]=2[CH:15]=[CH:14][CH:13]=1)([CH3:11])[CH2:3][C:4]1([C:7]([F:10])([F:9])[F:8])[CH2:6][O:5]1.[CH2:21]([C:23]1[N:28]=[C:27]2[N:29]([C:32]3[CH:37]=[CH:36][CH:35]=[CH:34][C:33]=3[F:38])[N:30]=[CH:31][C:26]2=[C:25]([NH2:39])[N:24]=1)[CH3:22]>>[O:19]1[C:20]2[C:12]([C:2]([... | 2 |
CS([C:5]1[N:6]=[N:7][CH:8]=[C:9]([C:11]2[N:16]=[CH:15][CH:14]=[CH:13][N:12]=2)[N:10]=1)(=O)=O.[NH3:17]>C1COCC1>[N:12]1[CH:13]=[CH:14][CH:15]=[N:16][C:11]=1[C:9]1[N:10]=[C:5]([NH2:17])[N:6]=[N:7][CH:8]=1 | 1 |
C1(CC1)NC(=O)NC1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C.ClC1=NC=2N3C(C(N(C2C=N1)CC(F)(F)F)=O)(COCC3)C>>C1(CC1)NC(=O)NC1=CC=C(C=C1)C1=NC=2N3C(C(N(C2C=N1)CC(F)(F)F)=O)(COCC3)C | 5 |
C[C@H]1[C@H](N(CCC1)C(C1=C(C=CC(=C1)C)C=1C=NN(C1)C)=O)CN1C(C2=CC=CC=C2C1=O)=O>CO[H].C(C)(=O)OCC.O.NN>NC[C@H]1N(CCC[C@H]1C)C(=O)C1=C(C=CC(=C1)C)C=1C=NN(C1)C | 3 |
COC(C=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O.C(=O)C1=C(C=CC=C1)C1=CC=C(CC23CCCCN3C(N(C2=O)C2=CC(=CC(=C2)Cl)Cl)=O)C=C1>C1(=CC=CC=C1)C>COC(=O)C=CC1=C(C=CC=C1)C1=CC=C(CC23CCCCN3C(N(C2=O)C2=CC(=CC(=C2)Cl)Cl)=O)C=C1 | 3 |
COC=1C=C(C=CC1[N+](=O)[O-])N1CCP(CC1)(C)=O>>COC1=C(N)C=CC(=C1)N1CCP(CC1)(=O)C | 5 |
BrC1=CC=C2C(CCN(C2=N1)C)NCCO.ClC1=C(C=CC=C1C1=C(C(=CC=C1)B1OC(C(O1)(C)C)(C)C)Cl)B1OC(C(O1)(C)C)(C)C>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC1=C(C=CC=C1C1=CC=C2C(CCN(C2=N1)C)NCCO)C1=C(C(... | 3 |
[CH3:1][C:2]([CH3:18])([CH3:17])[CH2:3][O:4][C:5](=[O:16])[C:6]1[CH:11]=[CH:10][C:9]([C:12]([F:15])([F:14])[F:13])=[CH:8][CH:7]=1.[CH:19]([O:22][B:23](OC(C)C)[O:24][CH:25]([CH3:27])C)(C)[CH3:20].C([N-:35]C(C)C)(C)C.[Li+].Cl.N(CCO)CCO>O1CCCC1.O1CCCC1.CCCCCCC.C(O)(C)C>[CH3:1][C:2]([CH3:18])([CH3:17])[CH2:3][O:4][C:5](=[O... | 1 |
C(CCC)OC1=CC=C2C=C(CCC2=C1)C(=O)O>C(C)OCC.[S]>C(CCC)OC=1C=C2C=CC(=CC2=CC1)C(=O)O | 3 |
[NH2:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[CH:10]=[C:9]([OH:12])[CH:8]=[CH:7]2.Cl[C:14]([O:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)=[O:15].C(=O)([O-])O.[Na+].O>ClCCl>[OH:12][C:9]1[CH:10]=[C:11]2[C:6]([CH:5]=[CH:4][CH:3]=[C:2]2[NH:1][C:14](=[O:15])[O:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)=[CH:... | 1 |
Br[C:2]1[C:7]([N:8](COC)[S:9]([C:12]2[CH:17]=[CH:16][C:15]([C:18]([CH3:21])([CH3:20])[CH3:19])=[CH:14][CH:13]=2)(=[O:11])=[O:10])=[CH:6][C:5]([Cl:25])=[CH:4][N:3]=1.[F:26][C:27]1[CH:38]=[CH:37][C:30]([C:31](N(OC)C)=[O:32])=[CH:29][CH:28]=1.Cl.O1CCOCC1>O.CCOC(C)=O>[C:18]([C:15]1[CH:16]=[CH:17][C:12]([S:9]([NH:8][C:7]2[C... | 1 |
CN.C(C)(C)(C)N1C=C(C2=C1N=C(N=C2)NC(C2=CC=C(C=C2)C)=O)I>>CNC(=O)C1=CN(C=2N=C(N=CC21)NC(C2=CC=C(C=C2)C)=O)C(C)(C)C | 5 |
[ClH:1].Cl.[NH2:3][CH:4]1[CH2:9][CH2:8][N:7]([CH2:10][CH2:11][N:12]2[C:21]3[C:16](=[N:17][CH:18]=[C:19]([O:22][CH3:23])[CH:20]=3)[CH:15]=[CH:14][C:13]2=[O:24])[CH2:6][CH2:5]1.C(N(CC)CC)C.[O:32]1[C:37]2=[CH:38][N:39]=[C:40]([CH:42]=O)[CH:41]=[C:36]2[CH2:35][CH2:34][CH2:33]1.[BH-](OC(C)=O)(OC(C)=O)OC(C)=O.[Na+].C([O-])(O... | 1 |
BrCC(=O)OC(C)(C)C.C(C1=CC=CC=C1)OC(=O)N1CCC(CC1)CO>>C(C)(C)(C)OC(COCC1CCN(CC1)C(=O)OCC1=CC=CC=C1)=O | 5 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][CH2:10][N:11]2[CH:15]=[CH:14][N:13]=[CH:12]2)=[CH:4][CH:3]=1.Cl[CH2:17][C:18]1[N:19]=[C:20]([CH:23]2[CH2:28][CH2:27][CH2:26][CH2:25][CH2:24]2)[O:21][CH:22]=1>>[CH:23]1([C:20]2[O:21][CH:22]=[C:18]([CH2:17][O:1][C:2]3[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][CH2:10][N:11]4[CH:15]=[CH... | 1 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[C:6](=[O:16])[C:7]3[C:12]([O:13][C:14]=2[CH:15]=1)=[CH:11][CH:10]=[CH:9][CH:8]=3.C(N(CC)CC)C.C(Cl)Cl.[CH3:27][OH:28].CN([CH:32]=[O:33])C>>[CH3:27][O:28][C:32]([C:2]1[CH:3]=[CH:4][C:5]2[C:6](=[O:16])[C:7]3[C:12]([O:13][C:14]=2[CH:15]=1)=[CH:11][CH:10]=[CH:9][CH:8]=3)=[O:33] | 1 |
ClC1=C(CN2C(CNCC2)C(=O)OCC)C=CC=C1>CO[H].C=O.C(=O)O>ClC1=C(CN2C(CN(CC2)C)C(=O)OCC)C=CC=C1 | 3 |
[NH:1]1[C:9]2[C:4](=[CH:5][C:6]([C:10]#[N:11])=[CH:7][CH:8]=2)[CH:3]=[CH:2]1.[Br:12][CH2:13][CH2:14][CH2:15][CH2:16]Br>>[Br:12][CH2:13][CH2:14][CH2:15][CH2:16][N:1]1[C:9]2[C:4](=[CH:5][C:6]([C:10]#[N:11])=[CH:7][CH:8]=2)[CH:3]=[CH:2]1 | 1 |
[NH2:1][C:2]1[CH:24]=[CH:23][C:22]([Cl:25])=[CH:21][C:3]=1[CH:4]([OH:20])[C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([CH2:11][NH:12][C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])[CH:6]=1.[CH:26]1[N:30]=[CH:29][S:28][C:27]=1[CH:31]=O.[BH4-].C([Na])#N.S([O-])(O)(=O)=O.[K+]>CO.C(O)(=O)C>[C:16]([O:15][C:13]([NH:12][CH2:11][... | 1 |
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