smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[O:12][N:11]=[CH:10][C:9]=1[C:13]([OH:15])=O.[C:16]1([CH:22]2[CH2:26][CH2:25][NH:24][CH2:23]2)[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.F[B-](F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2C=CC=CC=2N=N1.C(N(C(C)C)CC)(C)C>CN(C)C=O>[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]1[O:1... | 1 |
C(=O)(OC)NN.ClC=1N(C2=CC(=C(C=C2C1C=O)Cl)Cl)[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO>>ClC1N(C2=CC(=C(C=C2C1=C=NNC(=O)OC)Cl)Cl)[C@H]1[C@H](O)[C@H](O)[C@H](O1)CO | 5 |
[ClH:1].[CH2:2]([O:9][CH2:10][C@@H:11]1[C@@H:15]([CH3:16])[NH:14][C@@H:13]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[C@H:12]1[NH:23][CH2:24][C:25]1[CH:30]=[C:29]([CH:31]([CH3:33])[CH3:32])[CH:28]=[CH:27][C:26]=1[O:34][CH3:35])[C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1>CO>[ClH:1].[ClH:1].[CH2:2]([O:9][CH2:10][C@@H:1... | 1 |
CC(CC)(C)C1=C(C=CC=C1)O>>BrC1=CC(=C(C=C1)O)C(CC)(C)C | 5 |
C(=O)(OC(C)(C)C)N1[C@H](C(=O)O)C[C@H](C1)O.ClC=1C2=C(N=C(N1)C1=CC=C(C=C1)OC(C)C)C1=C(O2)C=CC=C1>>C(C)(C)(C)OC(=O)N1[C@@H](C[C@H](C1)OC=1C2=C(N=C(N1)C1=CC=C(C=C1)OC(C)C)C1=C(O2)C=CC=C1)C(=O)O | 5 |
[CH2:1]([O:8][C:9]1[CH:14]=C[N:12]([CH2:15][C:16]([C:18]2[CH:23]=[CH:22][C:21]([CH2:24][OH:25])=[CH:20][C:19]=2[CH3:26])=[O:17])[C:11](=[O:27])[CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(OC1C=N[NH:39]C(=O)C=1)C1C=CC=CC=1>>[CH2:1]([O:8][C:9]1[CH:14]=[N:39][N:12]([CH2:15][C:16]([C:18]2[CH:23]=[CH:22][C:21]([CH2:... | 1 |
COC1C=CC(C[N:8](CC2C=CC(OC)=CC=2)[C:9]2[CH:10]=[C:11]3[C:22]4[CH:21]=[CH:20][C:19]([O:23][CH2:24][C@@H:25]([NH:30]C(=O)OC(C)(C)C)[CH2:26][CH:27]([CH3:29])[CH3:28])=[CH:18][C:17]=4[O:16][CH:15]([CH3:38])[C:12]3=[CH:13][N:14]=2)=CC=1.C(O)(C(F)(F)F)=O>ClCCl>[NH2:30][C@@H:25]([CH2:26][CH:27]([CH3:29])[CH3:28])[CH2:24][O:23... | 2 |
ClC(=O)OCC1=CC=CC=C1.N[C@@H](C(C)C)C(=O)O>O.Cl.[OH-].[Na+]>C(C1=CC=CC=C1)OC(=O)N[C@H](C(=O)O)C(C)C | 3 |
C(C1=CC=CC=C1)N1C[C@@H](N(CC1)C(=O)OC(C)(C)C)CCCC>CO[H].[HH].[Pd]C>C(C)(C)(C)OC(=O)N1[C@H](CNCC1)CCCC | 3 |
ClC1=C(N)C=CC=C1.CC1=NC(=NC=C1C(=O)O)SC>>ClC1=C(C=CC=C1)NC(=O)C=1C(=NC(=NC1)SC)C | 5 |
[CH2:1]([O:8][CH2:9][N:10]1[C:15]([Cl:16])=[CH:14][C:13](=[O:17])[NH:12][C:11]1=[O:18])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O[CH2:20][CH:21]1[CH2:26][CH2:25][N:24]([C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])[CH2:23][CH2:22]1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O>O1CCCC1>[CH2:1]([... | 2 |
BrC1=C2C=CC(=C(C2=CC=C1)CCl)OC.C(#N)C1=CC2=C(N([C@H]([C@@H](C(N2)=O)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O)C)C(CS(=O)(=O)C)=O)C=C1>N(C)(C)C=O.[I-].[Na+].C(=O)([O-])[O-].[Cs+].[Cs+]>BrC1=C2C=CC(=C(C2=CC=C1)CN1C2=C(N([C@H]([C@@H](C1=O)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O)C)C(CS(=O)(=O)C)=O)C=CC(=C2)C#N)OC | 3 |
[Cl:1][C:2]1[S:3][C:4]([Cl:15])=[CH:5][C:6]=1[CH:7]1[CH2:12][C:11](=O)[CH2:10][C:9](=[O:14])[CH2:8]1.C([O-])(=O)C.[NH4+:20]>C(O)C>[NH2:20][C:11]1[CH2:12][CH:7]([C:6]2[CH:5]=[C:4]([Cl:15])[S:3][C:2]=2[Cl:1])[CH2:8][C:9](=[O:14])[CH:10]=1 | 1 |
[NH2:1][CH:2]1[C:20](=[O:21])[N:4]2[C:5]([C:17]([OH:19])=[O:18])=[C:6]([CH2:9][S:10][C:11]3[S:12][C:13]([CH3:16])=[N:14][N:15]=3)[CH2:7][S:8][C@H:3]12.[F:22][C:23]([F:31])([F:30])[CH2:24][S:25][CH2:26][C:27](Cl)=[O:28]>O>[F:22][C:23]([F:31])([F:30])[CH2:24][S:25][CH2:26][C:27]([NH:1][CH:2]1[C:20](=[O:21])[N:4]2[C:5]([C... | 1 |
C(C)OC(C1=CC=C(C=C1)C1=CC2=C(N=CN=C2NCC=2C=NC(=CC2)OC)N1)=O>O.C1CCCO1.CC(C)C[AlH]CC(C)C.[Cl-].[NH4+]>COC1=CC=C(C=N1)CNC=1C2=C(N=CN1)NC(=C2)C2=CC=C(C=C2)CO | 3 |
C(C)(=O)OC(C)=O.NC1=CC=C(C=C1)CC(=O)OC>[N+](=O)(O)[O-]>COC(CC1=CC(=C(C=C1)NC(C)=O)[N+](=O)[O-])=O | 3 |
BrC=1C=C(C=CC1)O.BrCC1OCCCC1>>BrC=1C=C(OCC2OCCCC2)C=CC1 | 5 |
C([N:8]1[CH2:12][CH2:11][C:10]([C:17]2[CH:22]=[C:21]([Cl:23])[CH:20]=[C:19]([Cl:24])[CH:18]=2)([C:13]([F:16])([F:15])[F:14])[CH2:9]1)C1C=CC=CC=1.ClC(OC(Cl)C)=O>ClC(Cl)C>[Cl:23][C:21]1[CH:22]=[C:17]([C:10]2([C:13]([F:16])([F:15])[F:14])[CH2:11][CH2:12][NH:8][CH2:9]2)[CH:18]=[C:19]([Cl:24])[CH:20]=1 | 1 |
C(C1=CC=CC=C1)Br.BrC=1N=C(NC1Br)C>N(C)(C)C=O.C([O-])([O-])=O.[Na+].[Na+]>C(C1=CC=CC=C1)N1C(=NC(=C1Br)Br)C | 3 |
P(Cl)(Cl)(Cl)=O.[CH3:6][N:7]1[C:11]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[CH:10][C:9](=[O:18])[N:8]1[CH3:19].[OH-].[Na+].CN([CH:25]=[O:26])C>O>[CH3:6][N:7]1[C:11]([C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=2)=[C:10]([CH:25]=[O:26])[C:9](=[O:18])[N:8]1[CH3:19] | 1 |
C(C)OC1=CC=C(CSC=2C=CC3=C(C=C(O3)C(C)NC(C)=O)C2)C=C1>C(C)(=O)OCC.ClC=1C=C(C(=O)OO)C=CC1>C(C)OC1=CC=C(CS(=O)C=2C=CC3=C(C=C(O3)C(C)NC(C)=O)C2)C=C1 | 3 |
C(OC(=O)[NH:7][C@H:8]([C:13]1[O:14][C:15]([NH2:18])=[N:16][N:17]=1)[C:9]([CH3:12])([CH3:11])[CH3:10])(C)(C)C.[ClH:20]>O1CCOCC1>[ClH:20].[ClH:20].[NH2:7][C@H:8]([C:13]1[O:14][C:15]([NH2:18])=[N:16][N:17]=1)[C:9]([CH3:11])([CH3:12])[CH3:10] | 2 |
[OH-].[K+].[CH3:3][C:4]1[O:8][N:7]=[C:6]([CH2:9][C:10]([NH:12][C:13]2[C:18]([Cl:19])=[CH:17][C:16]([Cl:20])=[CH:15][C:14]=2[Cl:21])=[O:11])[N:5]=1.C(O)(=O)C>C(O)C>[C:4]([NH:5][C:6]1[CH2:9][C:10](=[O:11])[N:12]([C:13]2[C:18]([Cl:19])=[CH:17][C:16]([Cl:20])=[CH:15][C:14]=2[Cl:21])[N:7]=1)(=[O:8])[CH3:3].[Cl:19][C:18]1[CH... | 1 |
[N+:1]([C:4]1[CH:5]=[N:6][CH:7]=[CH:8][C:9]=1[O:10][C:11]1[CH:16]=[CH:15][C:14]([C:17]([CH3:21])([CH3:20])[CH2:18][CH3:19])=[CH:13][C:12]=1[C:22]([CH3:26])([CH3:25])[CH2:23][CH3:24])([O-])=O.[H][H]>C(O)C.[Pd]>[NH2:1][C:4]1[CH:5]=[N:6][CH:7]=[CH:8][C:9]=1[O:10][C:11]1[CH:16]=[CH:15][C:14]([C:17]([CH3:20])([CH3:21])[CH2:... | 1 |
[Cl:1][C:2]1[CH:8]=[C:7]([Cl:9])[CH:6]=[C:5]([Cl:10])[C:3]=1[NH2:4].[CH2:11](N1[C@H](C)CN([C@H](C2C=C(C=CC=2)C(Cl)=O)C2C=CC=C(O[Si](C(C)(C)C)(C)C)C=2)[C@@H](C)C1)C=C>>[CH3:11][NH:4][C:3]1[C:2]([Cl:1])=[CH:8][C:7]([Cl:9])=[CH:6][C:5]=1[Cl:10] | 1 |
ClC1=NC=CC2=C(C=C(C=C12)F)OC>>FC1=NC=CC2=C(C=C(C=C12)F)OC | 5 |
C(C=C)[Sn](CCCC)(CCCC)CCCC.BrC1=C(C(=O)OC)C=CC(=C1)F>CC#N.N(C)(C)C=O.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-].[Li+]>C(C=C)C1=C(C(=O)OC)C=CC(=C1)F | 3 |
[CH3:1][C:2]1[CH:3]=[C:4]([CH:28]=[C:29]([CH3:31])[CH:30]=1)[O:5][C:6]1[CH:11]=[CH:10][N:9]=[CH:8][C:7]=1[S:12]([N:15]1[CH2:20][CH2:19][N:18](C(OC(C)(C)C)=O)[CH2:17][CH2:16]1)(=[O:14])=[O:13].[ClH:32]>C(Cl)Cl.O1CCOCC1>[ClH:32].[CH3:1][C:2]1[CH:3]=[C:4]([CH:28]=[C:29]([CH3:31])[CH:30]=1)[O:5][C:6]1[CH:11]=[CH:10][N:9]=[... | 2 |
[CH3:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=O)=[C:4]([N:11]2[CH2:16][CH2:15][CH:14]([CH3:17])[CH2:13][CH2:12]2)[CH:3]=1.O.O[N:20]1[C:24]2[CH:25]=[CH:26][CH:27]=[CH:28][C:23]=2N=N1.CN(C)CC[CH2:33][N:34]=[C:35]=[N:36][CH2:37][CH3:38].C(O[CH2:44][CH3:45])(=O)C.C[N:47](C)C=O>O>[CH3:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([NH:... | 2 |
FC(S(=O)(=O)O[Si](C)(C)C(C)(C)C)(F)F.C(C1=CC=CC=C1)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1OCC1=CC=CC=C1)COCC1=CC=CC=C1)CI)O>>C(C1=CC=CC=C1)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1OCC1=CC=CC=C1)COCC1=CC=CC=C1)CI)O[Si](C)(C)C(C)(C)C | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH:12]=[C:11](OS(C(F)(F)F)(=O)=O)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[F:22][C:23]([F:34])([F:33])[C:24]1[CH:29]=[CH:28][C:27](B(O)O)=[CH:26][CH:25]=1.C([O-])([O-])=O.[Na+].[Na+].[Li+].[Cl-]>C(COC)OC.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(... | 1 |
C(OC(=O)[NH:7][C@H:8]1[CH2:13][CH2:12][C@@H:11]([CH2:14][NH:15][C:16]2[N:25]=[C:24]([N:26]([CH3:28])[CH3:27])[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[N:17]=2)[CH2:10][CH2:9]1)(C)(C)C>C(O)(C(F)(F)F)=O.C(Cl)Cl>[NH2:7][C@@H:8]1[CH2:13][CH2:12][C@H:11]([CH2:14][NH:15][C:16]2[N:25]=[C:24]([N:26]([CH3:28])[CH3:27])[C:... | 1 |
COC(CN1C(C(CC2=CC=C(C=C12)Cl)NC(=O)C1=CC=2C(=CN=C(C2)Cl)N1)=O)=O>CO[H].[OH-].[Na+].CS(=O)C>ClC1=CC=C2CC(C(N(C2=C1)CC(=O)O)=O)NC(=O)C1=CC=2C(=CN=C(C2)Cl)N1 | 3 |
C([Li])CCC.[C:6]([Si:10]([O:13][CH2:14][C:15]1[CH:20]=[C:19]([C:21]([F:24])([F:23])[F:22])[CH:18]=[CH:17][C:16]=1[C:25]1[CH:30]=[C:29]([CH:31]([CH3:33])[CH3:32])[C:28]([F:34])=[CH:27][C:26]=1[O:35][CH3:36])([CH3:12])[CH3:11])([CH3:9])([CH3:8])[CH3:7].B(OC)(OC)[O:38]C.C(O)(=O)C.OO>C1COCC1.O>[Si:10]([O:13][CH2:14][C:15]1... | 1 |
O(C1=CC=CC=C1)C1=CC=C(C=C1)CC(=O)O.O1C(=NC=C1)CNC1=NNC2=CC=C(C=C12)N>N(C)(C)C=O.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C1=CC=CC=C1)OC1=CC=C(C=C1)CC(=O)NC=1C=C2C(=NNC2=CC1)NCC=1OC=CN1 | 3 |
NC1=CC(=C(C=C1Cl)CC(=O)OCC)F.FC=1C=C2C(=CN(C2=CC1)C)C(=O)O>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl>ClC=1C(=CC(=C(C1)CC(=O)OCC)F)NC(=O)C1=CN(C2=CC=C(C=C12)F)C | 3 |
C(#N)C1(CCCCC1)C1=CC(=C(C=C1)NC(=O)C=1N(C=C(N1)C#N)COCC[Si](C)(C)C)C1=CCC(CC1)(C)C>ClCCl.C(=O)(C(F)(F)F)O.CCO[H]>C(#N)C1(CCCCC1)C1=CC(=C(C=C1)NC(=O)C=1NC=C(N1)C#N)C1=CCC(CC1)(C)C | 3 |
Cl.[NH:2]1[C:10]2[C:5](=[CH:6][C:7]([C:11]3[C:19]4[C:18]([NH2:20])=[N:17][CH:16]=[N:15][C:14]=4[N:13]([CH3:21])[CH:12]=3)=[CH:8][CH:9]=2)[CH2:4][CH2:3]1.[CH3:22][O:23][C:24]1[CH:25]=[C:26]([CH2:30][C:31](O)=[O:32])[CH:27]=[CH:28][CH:29]=1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C>CN(C=O)C.O... | 2 |
FC(OC1=CC=C(C=O)C=C1)(F)F.BrC=1C=C(C=O)C=CC1OC(F)(F)F>O.S(O)(O)(=O)=O.[N+](=O)(O)[O-]>BrC=1C(=CC(=C(C=O)C1)[N+](=O)[O-])OC(F)(F)F | 3 |
[OH:1][CH2:2][CH2:3][O:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][C:11]1[CH:19]=[C:18]2[C:14]([CH:15]=[C:16]([C:20]([O:22]C)=[O:21])[NH:17]2)=[CH:13][CH:12]=1.[OH-].[K+].Cl>O1CCOCC1.O>[OH:1][CH2:2][CH2:3][O:4][CH2:5][CH2:6][O:7][CH2:8][CH2:9][O:10][C:11]1[CH:19]=[C:18]2[C:14]([CH:15]=[C:16]([C:20]([OH:22])=[O:21])[NH:17... | 1 |
[F:1][C:2]([F:14])([F:13])[S:3][C:4]1[CH:12]=[CH:11][C:7]([C:8]([OH:10])=O)=[CH:6][CH:5]=1.[NH:15]1[C:23]2[C:18](=[CH:19][CH:20]=[C:21]([CH2:24][NH2:25])[CH:22]=2)[CH:17]=[CH:16]1.N=C=N>ClCCl.CN(C)C=O>[NH:15]1[C:23]2[C:18](=[CH:19][CH:20]=[C:21]([CH2:24][NH:25][C:8](=[O:10])[C:7]3[CH:6]=[CH:5][C:4]([S:3][C:2]([F:1])([F... | 2 |
ClCC(=O)Cl.ON=C(N)C1=NC=CC=C1>>ClCC1=NC(=NO1)C1=NC=CC=C1 | 5 |
C(C1=CC=CC=C1)Br.FC1=CC=C(C=2SC3=CC=CC=C3C(C12)=O)O>>C(C1=CC=CC=C1)OC1=CC=C(C=2C(C3=CC=CC=C3SC12)=O)F | 5 |
COC(CN1C(=C(C2=CC(=CC=C12)F)CC1=C(C(=NS1)Cl)S(=O)(=O)C1=CC=CC=C1)C)=O>>C1(=CC=CC=C1)S(=O)(=O)C=1C(=NSC1CC1=C(N(C2=CC=C(C=C12)F)CC(=O)O)C)Cl | 5 |
C([O:8][C:9]1[CH:10]=[C:11]2[C:15](=[CH:16][CH:17]=1)/[C:14](=[CH:18]/[C:19]([O:21][CH2:22][CH3:23])=[O:20])/[CH2:13][CH2:12]2)C1C=CC=CC=1>C(O)C.[Pd]>[CH2:22]([O:21][C:19](=[O:20])[CH2:18][CH:14]1[C:15]2[C:11](=[CH:10][C:9]([OH:8])=[CH:17][CH:16]=2)[CH2:12][CH2:13]1)[CH3:23] | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=O)[CH2:9][CH2:10][C:11]([OH:13])=O)=[CH:4][CH:3]=1.O.[NH2:16][NH2:17]>C(O)C>[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH2:9][CH2:10][C:11](=[O:13])[NH:16][N:17]=2)=[CH:4][CH:3]=1 | 1 |
Cl.Cl.[N:3]1([CH2:9][CH:10]([C:22]2([OH:28])[CH2:27][CH2:26][CH2:25][CH2:24][CH2:23]2)[C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([O:17][C:18]([F:21])([F:20])[F:19])[CH:12]=2)[CH2:8][CH2:7][NH:6][CH2:5][CH2:4]1.[CH2:29]=O.O.[OH-].[Na+]>C(O)=O>[CH3:29][N:6]1[CH2:7][CH2:8][N:3]([CH2:9][CH:10]([C:22]2([OH:28])[CH2:27][CH2:26][CH... | 1 |
FC=1C=CC2=C(NC(O2)=S)C1>ClCCl.P(Cl)(Cl)(Cl)(Cl)Cl.P(=O)(Cl)(Cl)Cl>ClC=1OC2=C(N1)C=C(C=C2)F | 3 |
[CH3:1][S:2][C:3]1[S:7][C:6]([C:8]([O:10][CH2:11][CH3:12])=[O:9])=[C:5]2[CH2:13][CH2:14][CH2:15][C:16](=[O:17])[C:4]=12.[Br:18]Br>C(Cl)(Cl)Cl>[Br:18][CH:15]1[CH2:14][CH2:13][C:5]2=[C:6]([C:8]([O:10][CH2:11][CH3:12])=[O:9])[S:7][C:3]([S:2][CH3:1])=[C:4]2[C:16]1=[O:17] | 1 |
O1C(=CC=C1)CCCO>>ICCCC=1OC=CC1 | 5 |
C(C)(C)(C)OC(=O)N1CC2=C(CC1)N=C(S2)C=2C(=C(C=CC2)C2=C(C(=CC=C2)C=2OC1=C(N2)C=C(C=C1C#N)CN1C[C@H](CC1)C(=O)O)C)C>ClCCl.C(=O)(C(F)(F)F)O>C(#N)C1=CC(=CC=2N=C(OC21)C=2C(=C(C=CC2)C2=C(C(=CC=C2)C=2SC=1CNCCC1N2)C)C)CN2C[C@H](CC2)C(=O)O | 3 |
C(C)(C)C1=C(C=CC=2OCCOC21)OC>O.ClCCl.B(Br)(Br)Br>C(C)(C)C1=C(C=CC=2OCCOC21)O | 3 |
[CH2:1]([CH2:3][NH2:4])[OH:2].C(O[CH:8]=[N:9][CH:10]1[C:14]([C:15]([O:17]CC)=O)=[CH:13][C:12](C)([C:20](=[O:24])[N:21]([CH3:23])[CH3:22])[S:11]1)C.[CH2:26](O)C>>[OH:2][CH2:1][CH2:3][N:4]1[C:15](=[O:17])[C:14]2[C:13]([CH3:26])=[C:12]([C:20](=[O:24])[N:21]([CH3:22])[CH3:23])[S:11][C:10]=2[N:9]=[CH:8]1 | 1 |
OC1CCC(CC1)NC1=C(C#N)C=CC(=C1)C1=CN(C=2C(CC(CC12)(C)C)=O)C>O(O[H])[H].[OH-].[Na+].CS(=O)C.C(C)O>OC1CCC(CC1)NC1=C(C(=O)N)C=CC(=C1)C1=CN(C=2C(CC(CC12)(C)C)=O)C | 3 |
COC1=NC(=NC=C1)CSC1=NC=2C(N1)=CSC2>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>COC1=NC(=NC=C1)CS(=O)C1=NC=2C(N1)=CSC2 | 3 |
C(C)O\C=N\C1=C(OC2=NC(=C3C(=C21)CC(OC3)(C)C)N(C)C)C(=O)OCC>>CC1(CC=2C(=C(N=C3C2C=2N=CNC(C2O3)=O)N(C)C)CO1)C | 5 |
Cl.[CH3:2][O:3][C:4](=[O:14])[C@@H:5]([CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[NH2:6].N>ClCCl>[CH3:2][O:3][C:4](=[O:14])[C@@H:5]([CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[NH2:6] | 1 |
C(C)OC(=O)C1=CNC=C1C(CCOC)CCOC>ClCCl.C(CO)O>COCCC(CCOC)C1=CNC=C1 | 3 |
FC1=CC=C(C=N1)C=1C=2N(C=C(C1)OCC(C)(C)O)N=CC2C#N.C(C)C=1C=CC(=NC1)OC1CCNCC1>C(=O)(C(F)(F)F)O.CCN(CC)CC.CN(C(C)=O)C>FC(C(=O)O)(F)F.C(C)C=1C=CC(=NC1)OC1CCN(CC1)C1=CC=C(C=N1)C=1C=2N(C=C(C1)OCC(C)(C)O)N=CC2C#N | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][CH2:9][C:10]2[N:11]=[C:12]([C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=3)[S:13][CH:14]=2)=[CH:4][CH:3]=1.[CH3:21][C:22]([CH3:27])([CH3:26])[C:23](Cl)=[O:24].C(N(C(C)C)CC)(C)C>O1CCCC1.O>[F:1][C:2]1[CH:3]=[CH:4][C:5]([N:8]([CH2:9][C:10]2[N:11]=[C:12]([C:15]3[CH:16]=[CH:17][CH:18]=[CH... | 2 |
COC(C1=C(C(=CC=C1)C#CC1=CC=C(C=C1)C=O)C1=CC=C2C=CNC2=C1)=O>CO[H].[Na+].[BH4-].C(C)(=O)OCC>COC(C1=C(C(=CC=C1)C#CC1=CC=C(C=C1)CO)C1=CC=C2C=CNC2=C1)=O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C1(CCCC1)C1CC(NC1)C(=O)O>O.C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.Cl>C(C)(C)(C)OC(=O)N1C(CC(C1)C1CCCC1)C(=O)O | 3 |
C(C)(C)(C)[C@@H](CCCC)N1C=NC=2C=NC=3C=CC=CC3C21>ClCCl.C([O-])([O-])=O.[Na+].[Na+].ClC=1C=C(C(=O)OO)C=CC1>Cl.C(C)(C)(C)[C@@H](CCCC)N1C=NC=2C(=NC=3C=CC=CC3C21)N | 3 |
CS(=O)(=O)OCCOC1=CC(=NC=C1)C(=O)N1CC(C1)C1=CC(=C(C=C1)OCC1=CC=C(C=C1)CC)OC.Cl.N1C[C@H]([C@@H](C1)O)O>O.C([O-])([O-])=O.[Na+].[Na+].C(CC)O>O[C@@H]1CN(C[C@H]1O)CCOC1=CC(=NC=C1)C(=O)N1CC(C1)C1=CC(=C(C=C1)OCC1=CC=C(C=C1)CC)OC | 3 |
O.[CH:2]1[C:11]2[CH:10]=[CH:9][CH:8]=[C:7]([C:12]([OH:14])=O)[C:6]=2[CH:5]=[CH:4][N:3]=1.C(Cl)(=O)C(Cl)=O.[N-:21]=[N+:22]=[N-:23].[Na+]>ClCCl.CN(C)C=O.[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.O>[CH:2]1[C:11]2[CH:10]=[CH:9][CH:8]=[C:7]([C:12]([N:21]=[N+:22]=[N-:23])=[O:14])[C:6]=2[CH:5]=[CH:4][N:3]=1 | 1 |
C(C)OC(C(CC(C)=O)=O)=O.C(C(=O)O)(=O)O.C(CCC)NN>>C(CCC)N1N=C(C=C1C)C(=O)OCC | 5 |
C([C:3]1[CH:11]=[CH:10][C:9]2[N:8](C(C3C=CC=CC=3)(C3C=CC=CC=3)C3C=CC=CC=3)[CH2:7][C@@H:6]3[CH2:31][C@H:32]([N:34]([CH2:38][CH2:39][CH3:40])[CH2:35][CH2:36][CH3:37])[CH2:33][C:4]=1[C:5]=23)=O.S([CH2:51][N+:52]#[C-:53])(C1C=CC(C)=CC=1)(=O)=O.[C:54](=[O:57])([O-])[O-].[K+].[K+]>CO>[O:57]1[C:54]([C:3]2[CH:11]=[CH:10][C:9]3... | 1 |
CNCCO.C(N(CC)CC)C.COC1C(C)=CC(S(Cl)(=O)=O)=C(C)C=1C.Cl.OC[CH2:31][N:32]([CH3:47])[S:33]([C:36]1[CH:41]=[C:40]([CH3:42])[C:39]([O:43][CH3:44])=[C:38]([CH3:45])[C:37]=1[CH3:46])(=[O:35])=[O:34].[OH-].[Na+].BrCC(OC(C)(C)C)=O.COC1C(C)=CC(S(N(CC[O:75][CH2:76][C:77]([O:79]C(C)(C)C)=[O:78])C)(=O)=O)=C(C)C=1C>C(Cl)Cl.[Cl-].C([... | 2 |
COC1=CC=CC2=C1CCCC(C2)=O>>COC1=C(C=CC2=C1CCCC(C2)=O)[N+](=O)[O-] | 5 |
NC1=CC(=NN1C1=CC=C(C(=O)O)C=C1)C(C)(C)C>C1CCCO1.B>NC1=CC(=NN1C1=CC=C(C=C1)CO)C(C)(C)C | 3 |
[Cl:1][C:2]1[NH:3][C:4]2[C:9]([C:10]=1[S:11][C:12]1[C:13]([F:23])=[C:14]([CH:20]=[CH:21][CH:22]=1)[C:15]([O:17][CH2:18][CH3:19])=[O:16])=[CH:8][CH:7]=[C:6]([Cl:24])[C:5]=2[F:25].Br[CH2:27][C:28]([O:30][C:31]([CH3:34])([CH3:33])[CH3:32])=[O:29].C([O-])([O-])=O.[K+].[K+]>C1COCC1>[C:31]([O:30][C:28](=[O:29])[CH2:27][N:3]1... | 2 |
Br[C:2]1[CH:7]=[CH:6][C:5]([Cl:8])=[C:4]([O:9][CH2:10][CH2:11][O:12][CH3:13])[CH:3]=1.[CH2:14](B1OC(C)(C)C(C)(C)O1)[CH:15]=[CH2:16].[F-].[Cs+]>C1COCC1.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)=CC=... | 2 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)Cl.C(CCCCCCCCCCCCC)OC[C@@H](O)CO>c1ccncc1>C(CCCCCCCCCCCCC)OC[C@@H](O)COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
NC=1C2=C(N=CN1)N(C=C2C2=CC=C(C=C2)OC2=CC=CC=C2)C=2C=C(C=CC2)CO>CCN(CC)CC.CS(=O)C.S(=O)(=O)=O.N1=CC=CC=C1>NC=1C2=C(N=CN1)N(C=C2C2=CC=C(C=C2)OC2=CC=CC=C2)C=2C=C(C=O)C=CC2 | 3 |
[C:1]([C:3]1([CH2:6][OH:7])[CH2:5][CH2:4]1)#[N:2].C(N(CC)CC)C.C(Cl)Cl.[CH3:18][S:19](Cl)(=[O:21])=[O:20]>O>[CH3:18][S:19]([O:7][CH2:6][C:3]1([C:1]#[N:2])[CH2:5][CH2:4]1)(=[O:21])=[O:20] | 1 |
Cl.Cl.NC=1C=C(OC=2C=CC(=NC2)N)C=CC1.C(#N)C1(CC1)C=1C=C(C(=O)Cl)C=CC1>>NC1=CC=C(C=N1)OC=1C=C(C=CC1)NC(C1=CC(=CC=C1)C1(CC1)C#N)=O | 5 |
FC=1C(=C(C=CC1)NC)[N+](=O)[O-]>O.CO[H].[Zn].[Cl-].[NH4+]>FC1=C(C(=CC=C1)NC)N | 3 |
[F:1][C:2]1[CH:7]=[C:6]([I:8])[CH:5]=[CH:4][C:3]=1[NH:9][C:10]1[C:18]([C:19]([OH:21])=O)=[CH:17][CH:16]=[C:15]2[C:11]=1[CH:12]=[N:13][NH:14]2.[CH3:22][O:23][NH2:24].CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.CCN(C(C)C)C(C)C>CN(C=O)C.C(OCC)(=O)C>[CH3:22][O:23][NH:24][C:19]([C:18]1[C:10]([NH:9][C:3]2[CH:4]=[CH:5][C:6]([I:8])=[... | 1 |
Cl.Cl.C(C)N(C1CCN(CC1)C(=O)OC1=C(C=CC(=C1)F)/C=C/1\C(N=C(S1)N1NCCCC1)=O)CC>c1ccncc1.P12(=S)SP3(=S)SP(=S)(S1)SP(=S)(S2)S3>C(C)N(C1CCN(CC1)C(=O)OC1=C(C=CC(=C1)F)\C=C/1\C(N=C(S1)N1NCCCC1)=S)CC | 3 |
C(C)(=O)OC(C)=O.C(C)OC(CC1=CC=CC2=CC=CC=C12)=O>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>C1(=CC=CC2=CC=CC=C12)C(C(=O)OCC)C(C)=O | 3 |
FC=1C=CC=C2C(=CN=CC12)N1N=CC(=C1C(F)(F)F)C(=O)O>>ClC=1C=C(C=NC1N1N=CC=N1)NC(=O)C=1C=NN(C1C(F)(F)F)C1=CN=CC2=C(C=CC=C12)F | 5 |
[C:1]([O:18][CH:19]([CH2:28][CH2:29][CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][CH2:39][CH2:40][CH2:41][CH3:42])[CH2:20][C:21]([NH:23][CH2:24][C:25]([OH:27])=O)=[O:22])(=[O:17])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH3:16].[... | 1 |
C(C=C)(=O)N1CC(C1)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.NC1CN(C1)C(C=C)=O | 3 |
[C:1]([BH3-])#[N:2].[Na+].[Br:5][C:6]1[CH:7]=[C:8]2[C:13](=[CH:14][CH:15]=1)[O:12][C:11]([C:16]1[CH:21]=[CH:20][C:19](N)=[CH:18][CH:17]=1)=[CH:10][C:9]2=[O:23].[CH2:24]=O.[OH-].[Na+]>C(O)(=O)C>[Br:5][C:6]1[CH:7]=[C:8]2[C:13](=[CH:14][CH:15]=1)[O:12][C:11]([C:16]1[CH:21]=[CH:20][C:19]([N:2]([CH3:1])[CH3:24])=[CH:18][CH:... | 1 |
C(#N)CCCCC(CC1=CC=C(C(=O)OC)C=C1)CO>>C(#N)CCCCC(CC1=CC=C(C(=O)OC)C=C1)C=O | 5 |
C([O:8][C:9]1[C:10](=[O:27])[CH:11]=[C:12]([CH2:15][NH:16][S:17]([C:20]2[CH:25]=[CH:24][C:23]([CH3:26])=[CH:22][CH:21]=2)(=[O:19])=[O:18])[O:13][CH:14]=1)C1C=CC=CC=1.OC1C(=O)C=C(CNS(C2C=CC=CC=2)(=O)=O)OC=1>>[OH:8][C:9]1[C:10](=[O:27])[CH:11]=[C:12]([CH2:15][NH:16][S:17]([C:20]2[CH:25]=[CH:24][C:23]([CH3:26])=[CH:22][CH... | 1 |
OC1=NC2=CC=CC=C2C=C1.C(C#CCC)Br>N(C)(C)C=O.[H-].[Na+].CCCCCC.[Cl-].[NH4+]>ClC1=C2C=CC(N(C2=CC=C1)CC#CCC)=O | 3 |
COC1=CC(=CC=C1)OC.COC1=C(C=CC=C1)NC1=NN2C(C=CC(=C2)C2=CC=C(C=C2)NC(OC(C)(C)C)=O)=N1>>NC1=CC=C(C=C1)C=1C=CC=2N(C1)N=C(N2)NC2=C(C=CC=C2)OC | 5 |
O1CCC(CC1)=O.ClC=1N=C(C2=C(N1)C=CC(=N2)CP(OC)(OC)=O)N2CCOCC2>>O1CCC(CC1)=CC=1C=CC=2N=C(N=C(C2N1)N1CCOCC1)Cl | 5 |
[C:1]([O:5][C:6]([NH:8][C@H:9]([CH2:16][CH3:17])[CH2:10]OS(C)(=O)=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].[N-:18]=[N+:19]=[N-:20].[Na+].O>CN(C)C=O>[C:1]([O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2:10][N:18]=[N+:19]=[N-:20])[CH2:16][CH3:17])([CH3:4])([CH3:3])[CH3:2] | 2 |
[NH2:1][C:2]1[CH:6]=[C:5]([C:7]2[CH:12]=[CH:11][C:10]([Cl:13])=[CH:9][CH:8]=2)[S:4][C:3]=1[C:14]([OH:16])=O.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C.[NH2:50][C:51]1[CH:56]=[CH:55][C:54]([N:57]2[CH2:61][CH2:60][C@@H:59]([OH:62])[CH2:58]2)=[C:53]([O:63][CH3:64])[CH:52]=1.C([O-])(O)=O.[Na+]>C... | 2 |
C1(CC1)B(O)O.BrC=1C(=NC(=NC1)Cl)N1CCC(CC1)CNC(OC(C)(C)C)=O>>ClC1=NC=C(C(=N1)N1CCC(CC1)CNC(OC(C)(C)C)=O)C1CC1 | 5 |
FC(C(=O)OC)(F)F.ClC1=CC=C(C=C1)NC(C(C)(C)C)=O>>ClC1=CC(=C(C=C1)NC(C(C)(C)C)=O)C(C(F)(F)F)=O | 5 |
C(C)(SCC[C@@H](C(NCCCCC=O)=O)NC(=O)OCC1=CC=CC=C1)=O>>SCC[C@@H](C(NCCCCC=O)=O)NC(OCC1=CC=CC=C1)=O | 5 |
SC=1NC2=C(N1)C=CC=C2.C(CCCC)OC1=C(C(=NC=C1)CCl)C>>C(CCCC)OC1=C(C(=NC=C1)CSC1=NC2=C(N1)C=CC=C2)C | 5 |
CN.C(C)(C)(C)OC(=O)N1C2=C(OCC1)N=CC(=C2Cl)N2CC=1N=C(N=CC1CC2)NC2=CC(=C(C(=O)O)C=C2)C>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.CCN(CC)CC.C(C)(=O)OC(C)C.C(O)([O-])=O.[Na+].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=C(C=NC=2OCCN(C21)C(=O)OC(C)(C)C)N2CC=1N=C(N=CC1CC2)NC2=CC(=C(C=C2)C(NC)=O)C | 3 |
NC(=O)C=1C=C(C(=O)OCC)C=CN1>[Na+].[BH4-].CCO[H]>C(N)(=O)C1=NC=CC(=C1)CO | 3 |
ClC1=NC=CC=C1NC(=CC1=CC=C(C=C1)F)C1=CC=NC=C1>N(C)(C)C=O.C(Cl)(Cl)(Cl)[H].CO[H].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]>FC1=CC=C(C=C1)C1=C(NC=2C1=NC=CC2)C2=CC=NC=C2 | 3 |
C12NC(C(C=C1)C2)=O.IC1=CC(=C(C#N)C=C1)C(F)(F)F>[Cu]I.C1(=CC=CC=C1)C.CNCCNC.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>O=C1N(C2C=CC1C2)C2=CC(=C(C#N)C=C2)C(F)(F)F | 3 |
ClC(=O)OC1=CC=CC=C1.NC1=NC=C(C#N)C=C1>C1CCCO1.c1ccncc1>C1(=CC=CC=C1)OC(NC1=NC=C(C=C1)C#N)=O | 3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.