smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C1(CC1)C1=NC2=C(N1C)C=CC(=C2O)C(=O)[C@@H]2OC(O[C@H]2C2=CC=CC=C2)(C)C>Cl>O[C@@H](C(=O)C1=C(C2=C(N(C(=N2)C2CC2)C)C=C1)O)[C@H](C1=CC=CC=C1)O | 3 |
BrC=1C=CC(=C(CC(C(=O)OC)C(=O)OC)C1)OCC(F)F>O.CS(=O)C.[Cl-].[Li+]>BrC=1C=CC(=C(C1)CCC(=O)OC)OCC(F)F | 3 |
ClC(O[C:5]1[C:13]2[NH:12][C:11]([OH:14])=[N:10][C:9]=2[CH:8]=[CH:7][CH:6]=1)=O.[NH2:15][C:16]1[CH:21]=[CH:20][C:19]([C:22]([O-:24])=[O:23])=[CH:18][CH:17]=1.C(N([CH2:30][CH3:31])CC)C.C1C[O:35][CH2:34]C1>>[CH2:30]([O:23][C:22]([C:19]1[CH:20]=[CH:21][C:16]([NH:15][C:34]([N:10]2[C:9]3[CH:8]=[CH:7][CH:6]=[CH:5][C:13]=3[NH:... | 2 |
[Cl-].[Al+3].[Cl-].[Cl-].[Cl:5][C:6]1[CH:14]=[CH:13][C:12]([N+:15]([O-:17])=[O:16])=[CH:11][C:7]=1[C:8](Cl)=[O:9].[NH:18]1[CH:22]=[CH:21][CH:20]=[CH:19]1>C(Cl)Cl.C(OCC)(=O)C>[Cl:5][C:6]1[CH:14]=[CH:13][C:12]([N+:15]([O-:17])=[O:16])=[CH:11][C:7]=1[C:8]([C:19]1[NH:18][CH:22]=[CH:21][CH:20]=1)=[O:9] | 1 |
[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][C:8]([O:19][CH3:20])=[C:9]([C:12]([O:14][C:15](C)(C)C)=[O:13])[CH:10]=2)[N:5]=[CH:4][CH:3]=1.C(N(CC)C(C)C)(C)C.[Cl:30][C:31]1[CH:53]=[C:52]([N+:54]([O-:56])=[O:55])[CH:51]=[CH:50][C:32]=1[O:33]C1C2C(=CC(OC)=C(C(OC)=O)C=2)N=CC=1>CN1CCCC1=O>[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][C:8]([O:19][CH3... | 1 |
[NH2:1][C:2]1[CH:11]=[C:10]([CH:12]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[NH:13][C:14](=[O:23])[CH2:15][O:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[C:9]([OH:30])=[C:8]2[C:3]=1[CH:4]=[CH:5][CH:6]=[N:7]2.CO[CH:33]1[CH2:37][CH:36]=[C:35](OC)O1>C(O)(=O)C>[OH:30][C:9]1[C:10]([CH:12]([C:24]2[CH:29]=[CH:28]... | 1 |
C(C)I.COC1=CC=C(CNS(=O)(=O)C2=CC=C(C(=O)O)C=C2)C=C1>N(C)(C)C=O.C(C)(=O)OCC.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)N(S(=O)(=O)C1=CC=C(C(=O)O)C=C1)CC1=CC=C(C=C1)OC | 3 |
[Cl:1][CH2:2][CH2:3][NH:4][C:5]([N:7]([CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH3:24])[CH:8]1[O:16][C@H:15]([CH2:17][OH:18])[C@@H:13]([OH:14])[C@H:11]([OH:12])[C@H:9]1[OH:10])=[O:6].C(=O)([O-])[O-].[Na+].[Na+].[N+:31]([O-])([N+]([O-])=O)=[O:32]>O1CCCC1.C(Cl)Cl>[Cl:1][CH2:2][CH2:3][N:4]([N:31]=[O:32])[C:5]([N:7]([CH2:1... | 1 |
ClC=1C=C(OCC(=O)OC)C=C(C1CC1=CC(=C(C=C1)O)CCC1=CC=C(C=C1)F)Cl>O.C1CCCO1.Cl.O[Li].O>ClC=1C=C(OCC(=O)O)C=C(C1CC1=CC(=C(C=C1)O)CCC1=CC=C(C=C1)F)Cl | 3 |
FC=1C=CC(=C(C1)NC(CCC1=CC=CC=C1)=O)C(C(F)(F)F)O>ClCCl.C(C)(C)(C)O.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.[O-]S(=O)(=S)[O-].[Na+].[Na+]>FC=1C=CC(=C(C1)NC(CCC1=CC=CC=C1)=O)C(C(F)(F)F)=O | 3 |
[C:1]([NH:4][CH2:5][C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][N+:7]=1[O-])(=[O:3])[CH3:2].S(OC)(OC)(=O)=O.[C-:20]#[N:21].[K+]>CS(C)=O>[C:1]([NH:4][CH2:5][C:6]1[N:7]=[C:8]([C:20]#[N:21])[CH:9]=[CH:10][CH:11]=1)(=[O:3])[CH3:2] | 1 |
C(=O)([O-])[O-].[K+].[K+].C([O:10][CH2:11][C:12]1[CH:17]=[C:16]([N+:18]([O-:20])=[O:19])[CH:15]=[C:14]([F:21])[C:13]=1[F:22])(=O)C>CO.O>[F:22][C:13]1[C:14]([F:21])=[CH:15][C:16]([N+:18]([O-:20])=[O:19])=[CH:17][C:12]=1[CH2:11][OH:10] | 2 |
C(C)I.FC=1C(=C(C(=O)O)C(=CC1)C)I>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)OC(C1=C(C(=CC=C1C)F)I)=O | 3 |
BrC=1C=C(C=CC1F)C#CC=1C=C(N(C1)CC)S(=O)(=O)C>>BrC=1C=C(C=CC1F)C(C(=O)C1=CN(C(=C1)S(=O)(=O)C)CC)=O | 5 |
[NH2:1][C:2]1[C:3]([Cl:18])=[N:4][C:5]2[C:10]([C:11]=1[NH:12][CH2:13][C:14]([CH3:17])([OH:16])[CH3:15])=[CH:9][CH:8]=[CH:7][CH:6]=2.C(N(CC)CC)C.[Cl-].Cl[C:28](Cl)=[N+:29]([CH3:33])[CH2:30][CH2:31][CH3:32]>ClCCl.C(OCC)(=O)C>[Cl:18][C:3]1[C:2]2[N:1]=[C:28]([N:29]([CH3:33])[CH2:30][CH2:31][CH3:32])[N:12]([CH2:13][C:14]([C... | 2 |
C1(CCCC1)N1N=C(C=2C(=NC=CC21)OC)C=2C=C(C=CC2)CC#N>CC#N.[I-].[Na+].Cl[Si](C)(C)C>C1(CCCC1)N1N=C(C=2C(NC=CC21)=O)C=2C=C(C=CC2)CC#N | 3 |
CI.BrC1=CC=C2CC(C3N(C2=C1)CCOC3)C(=O)OCC>O.C1CCCO1.O(C(C)(C)C)C.C(C)(C)[N-]C(C)C.[Li+]>BrC1=CC=C2CC(C3N(C2=C1)CCOC3)(C(=O)OCC)C | 3 |
FC(C1=CC=C(C=C1)N1CCC(CC1)OC1=CC2=C(N=C(S2)C(=O)NC2CCN(CC2)C(=O)OC(C)(C)C)C=C1)(F)F>>N1CCC(CC1)NC(=O)C=1SC2=C(N1)C=CC(=C2)OC2CCN(CC2)C2=CC=C(C=C2)C(F)(F)F | 5 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C(=O)C1C(OC(OC1=O)(C)C)=O.BrC1=C2C(=NNC2=CC=C1)N>>BrC=1C2=C3N(N=C2C=CC1)C(=CC(N3)=O)C3CCN(CC3)C(=O)OC(C)(C)C | 5 |
C(C1=CC=CC=C1)Br.C(=O)(OC(C)(C)C)N1[C@H](C(=O)O)C[C@H](C1)O>>N1([C@H](C(=O)OCC2=CC=CC=C2)C[C@@H](O)C1)C(=O)OC(C)(C)C | 5 |
CSC(=NC#N)SC.NCCO[C@H]([C@H]1CN(CCC1)C(=O)OC(C)(C)C)C1=CC(=CC=C1)Cl>>ClC=1C=C(C=CC1)[C@@H]([C@H]1CN(CCC1)C(=O)OC(C)(C)C)OCCNC(SC)=NC#N | 5 |
NC1=NC=C(C(=C1[N+](=O)[O-])Cl)Cl>>NC1=NC=C(C(=C1N)Cl)Cl | 5 |
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([NH:14][CH2:15][C:16](=[O:48])[NH:17][CH:18]([B:35]2[O:43]C3C(C)(C4CC(C3)C4(C)C)[O:36]2)[CH2:19][C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([C:26]([O:28]C(C)(C)C)=[O:27])[C:21]=2OC)[CH2:10][CH2:9]1)=O)(C)(C)C.B(Cl)(Cl)Cl>>[OH:36][B:35]1[CH:18]([NH:17][C:16](=[O:48])[CH2:15][NH:14][CH:11]2[CH... | 2 |
O=C1C=C(OC2=C1C=C1C=CC(=NC1=C2CCC)C(=O)O)C(=O)O>O.C(O)([O-])=O.[Na+]>O=C1C=C(OC2=C1C=C1C=CC(=NC1=C2CCC)C(=O)[O-])C(=O)[O-].[Na+].[Na+] | 3 |
COC1=CC(=C(C(=O)N)C=C1C)[N+](=O)[O-]>CCO[H].[HH]>COC1=CC(=C(C(=O)N)C=C1C)N | 3 |
[Cl:1][C:2]1[CH:8]=[C:7]([Cl:9])[CH:6]=[C:5]([N+:10]([O-])=O)[C:3]=1[NH2:4].[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([CH:20]2[CH2:26][C:25](=O)[O:24][C:22](=[O:23])[CH2:21]2)=[CH:16][CH:15]=1>O1CCOCC1>[Cl:9][C:7]1[CH:8]=[C:2]([Cl:1])[C:3]2[N:4]=[C:25]([CH2:26][CH:20]([C:17]3[CH:16]=[CH:15][C:14]([Cl:13])=[CH:19][CH:18]=3)[C... | 1 |
CC(C)SC=1N=CC(=NC1)N1CCC2(CC1)CC1=CC=CC=C1[C@H]2NC(OC(C)(C)C)=O>CO[H].Cl>CC(C)SC=1N=CC(=NC1)N1CCC2(CC1)CC1=CC=CC=C1[C@H]2N | 3 |
[N+:1]([O-:4])(O)=[O:2].[C:5]([C:9]1[CH:10]=[C:11]([OH:15])[CH:12]=[CH:13][CH:14]=1)([CH3:8])([CH3:7])[CH3:6]>CC(O)=O>[N+:1]([C:12]1[CH:13]=[CH:14][C:9]([C:5]([CH3:7])([CH3:6])[CH3:8])=[CH:10][C:11]=1[OH:15])([O-:4])=[O:2] | 2 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:9]2[CH2:14][C:13]([CH3:16])([CH3:15])[CH2:12][CH2:11][C:10]2=O)[CH:6]=[CH:7][CH:8]=1.[CH3:18][O:19][C:20](=[O:41])[CH:21]=P(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>C1(C)C=CC=CC=1.CCOCC>[CH3:18][O:19][C:20](=[O:41])[CH:21]=[C:10]1[CH2:11][CH2:12][C:13]([CH3:16])([CH3:15])[CH2:14][CH:9]1[C... | 1 |
C(C1=CC=CC=C1)(=O)N=C1SC2=C(N1CC(=O)OCC)C=CC=C2>>C(C1=CC=CC=C1)(=O)N=C1SC2=C(N1CC(=O)O)C=CC=C2 | 5 |
[CH2:1]([OH:4])[C:2]#[CH:3].CCN(CC)CC.[CH3:12][C:13]([Si:16](Cl)([CH3:18])[CH3:17])([CH3:15])[CH3:14]>C(Cl)Cl>[C:13]([Si:16]([CH3:18])([CH3:17])[O:4][CH2:1][C:2]#[CH:3])([CH3:15])([CH3:14])[CH3:12] | 1 |
C(C)(C)(C)O[C@H](C(=O)OCC)C1=C2N3CCC(OCCCCCC4=CC=CC(COCC5=NN2C(N=C1C)=C5)=C4)(CC3)C>CCO[H].[OH-].[Na+]>C(C)(C)(C)O[C@H](C(=O)O)C1=C2N3CCC(OCCCCCC4=CC=CC(COCC5=NN2C(N=C1C)=C5)=C4)(CC3)C | 3 |
COC1=CC(=CC=C1)N.C1(CC(CCC1)=O)=O>O>COC=1C=C(C=CC1)NC1=CC(CCC1)=O | 3 |
NC1=C(C=CC(=C1)OC)C(C)=O>O.Cl.N(=O)[O-].[Na+]>OC1=CN=NC2=CC(=CC=C12)OC | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH2:13][CH2:12][CH:11]([C:14]3[O:18][C:17](=[O:19])[NH:16][N:15]=3)[CH2:10][CH2:9]2)=[CH:4][CH:3]=1.[N+:20]([C:23]1[O:27][C:26]([CH:28]=O)=[CH:25][CH:24]=1)([O-:22])=[O:21]>CC(O)=O.CO>[N+:20]([C:23]1[O:27][C:26](/[CH:28]=[N:1]/[C:2]2[CH:3]=[CH:4][C:5]([N:8]3[CH2:9][CH2:10][CH:11](... | 1 |
[H-].[Na+].[CH3:3][O:4][C:5](=[O:30])[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=1[O:12][CH2:13][CH2:14][N:15]1[CH2:20][CH2:19][CH:18]([C:21]2[C:29]3[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=3)[NH:23][CH:22]=2)[CH2:17][CH2:16]1.Br[CH2:32][CH2:33][O:34][CH:35]1[CH2:40][CH2:39][CH2:38][CH2:37][O:36]1>CN(C=O)C>[CH3:3][O:4][C:5](=... | 1 |
FC(C(CO)(O)C(F)(F)F)(F)F>>FC(C(COS(=O)(=O)C1=CC=C(C=C1)C)(O)C(F)(F)F)(F)F | 5 |
[CH3:1][O:2][C:3]1[CH:11]=[CH:10][C:6]([C:7]([OH:9])=O)=[CH:5][N:4]=1.Cl.[CH3:13][NH:14][O:15][CH3:16].CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.C(N(CC)CC)C>ClCCl.CN(C=O)C>[CH3:16][O:15][N:14]([CH3:13])[C:7](=[O:9])[C:6]1[CH:10]=[CH:11][C:3]([O:2][CH3:1])=[N:4][CH:5]=1 | 2 |
C(C)(C)(C)OC(CCC1=C(C=C(C=C1)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)CO)=O>>C(C)(C)(C)OC(CCC1=C(C=C(C=C1)O[Si](C1=CC=CC=C1)(C1=CC=CC=C1)C(C)(C)C)CBr)=O | 5 |
[C:1]12([C:11]3[CH:12]=[C:13]([C:18]4[CH:23]=[CH:22][CH:21]=[C:20]([CH2:24][CH:25]5[S:29][C:28](=S)[NH:27][C:26]5=[O:31])[CH:19]=4)[CH:14]=[CH:15][C:16]=3[OH:17])[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.[CH3:32][NH:33][CH3:34]>>[C:1]12([C:11]3[CH:12]=[C:13]([C:18]4[CH:23]=[CH:22][CH:21]=[C:... | 2 |
[C:1]([C:4]1[CH:9]=[CH:8][C:7]([S:10]([NH2:13])(=[O:12])=[O:11])=[CH:6][CH:5]=1)(=[O:3])[CH3:2].C(OOC(=O)C1C=CC=CC=1)(=O)C1C=CC=CC=1.[Br:32]Br>CO>[Br:32][CH2:2][C:1]([C:4]1[CH:5]=[CH:6][C:7]([S:10]([NH2:13])(=[O:11])=[O:12])=[CH:8][CH:9]=1)=[O:3] | 1 |
CC(C)([O-])C.[K+].[NH:7]1[C:15]2[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=2)[C:9]([C:16]([O:18][CH3:19])=[O:17])=[CH:8]1.Cl[C:21]1[N:26]=[CH:25][CH:24]=[CH:23][N:22]=1>O1CCOCC1>[N:22]1[CH:23]=[CH:24][CH:25]=[N:26][C:21]=1[N:7]1[C:15]2[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=2)[C:9]([C:16]([O:18][CH3:19])=[O:17])=[CH:8]1 | 2 |
CS(=O)(=O)Cl.CN1N=CC=C1CCO>C(Cl)(Cl)(Cl)[H].CCN(CC)CC>CS(=O)(=O)OCCC1=CC=NN1C | 3 |
FC1=CC=C(C=O)C=C1.[Br-].COC=1C=C(C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C(C1)OC>ClCCl.[OH-].[Na+]>FC1=CC=C(C=CC2=CC(=CC(=C2)OC)OC)C=C1 | 3 |
[CH2:1]([O:3][C:4](=[O:18])[CH:5]([C:9]1[C:14]([F:15])=[CH:13][CH:12]=[C:11]([OH:16])[C:10]=1[F:17])[O:6][CH2:7][CH3:8])[CH3:2].[F:19][C:20]1[CH:25]=[CH:24][C:23](B(O)O)=[CH:22][CH:21]=1.C(N(CC)CC)C>C(Cl)Cl.C([O-])(=O)C.[Cu+2].C([O-])(=O)C>[CH2:1]([O:3][C:4](=[O:18])[CH:5]([C:9]1[C:14]([F:15])=[CH:13][CH:12]=[C:11]([O:... | 1 |
[NH:1]1[C:9]2[C:4](=[C:5]([C:10]3[N:11]=[C:12]([N:22]4[CH2:27][CH2:26][O:25][CH2:24][CH2:23]4)[C:13]4[CH:18]=[C:17]([C:19]([OH:21])=O)[S:16][C:14]=4[N:15]=3)[CH:6]=[CH:7][CH:8]=2)[CH:3]=[N:2]1.[CH3:28][N:29]1[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]1>>[NH:1]1[C:9]2[C:4](=[C:5]([C:10]3[N:11]=[C:12]([N:22]4[CH2:23][CH2:24]... | 1 |
BrC=1C=CC(=NC1)C(C)(C)C>[Cu]I.O1CCOCC1.[I-].[Na+].CNCCNC>C(C)(C)(C)C1=NC=C(C=C1)I | 3 |
[CH2:1]([C:5]1[NH:6][C:7]2[C:12]([C:13]=1[C:14]1[C:23]3[C:18](=[C:19]([O:24][CH3:25])[CH:20]=[CH:21][CH:22]=3)[CH2:17][CH2:16][CH:15]=1)=[CH:11][CH:10]=[C:9]([C:26]([OH:28])=[O:27])[CH:8]=2)[CH2:2][CH2:3][CH3:4].[H-].[Na+].[CH2:31](Br)[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1>CN(C)C=O>[CH2:31]([N:6]1[C:7]2[C:12](=... | 1 |
ClC1=NC=CC(=N1)Cl.C(#C)[Si](C(C)C)(C(C)C)C(C)C>[Cu]I.C1CCCO1.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].CCN(CC)CC>ClC1=NC=CC(=N1)C#C[Si](C(C)C)(C(C)C)C(C)C | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[C:7]([C:9]([F:12])([F:11])[F:10])[CH:6]=[CH:5][C:4]=1B(O)O.Cl.Br[C:18]1[CH:23]=[CH:22][N:21]=[CH:20][C:19]=1[CH3:24].O>COCCOC.[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>[CH3:1]... | 2 |
NCC(C)O.O=CCC1C(C2=CC=CC(=C2C1)OC)=O>C1(=CC=CC=C1)C.O.C1(=CC=C(C=C1)S(=O)(=O)O)C>COC1=C2CC3=C(N(C=C3)CC(C)O)C2=CC=C1 | 3 |
[CH2:1]([O:5][C:6]1[CH:7]=[N:8][CH:9]=[C:10]([CH:15]=1)[C:11]([O:13][CH3:14])=[O:12])[CH:2]([CH3:4])[CH3:3].NC(N)=[O:18].OO.FC(F)(F)C(OC(=O)C(F)(F)F)=O.C(=O)([O-])O.[Na+]>C(#N)C>[CH2:1]([O:5][C:6]1[CH:7]=[N+:8]([O-:18])[CH:9]=[C:10]([C:11]([O:13][CH3:14])=[O:12])[CH:15]=1)[CH:2]([CH3:4])[CH3:3] | 1 |
BrC1=C(N)C=C(C=C1)[N+](=O)[O-].COC1=C(C=CC(=C1OC)OC)C1=CC(=CC=C1)C(=O)Cl>>BrC1=C(C=C(C=C1)[N+](=O)[O-])NC(=O)C=1C=C(C=CC1)C1=C(C(=C(C=C1)OC)OC)OC | 5 |
C(C)(C)(C)OC(=O)N1CCC(CC1)N(CC1=CC(=CC=C1)C(=O)O)C1=CC2=C(SC=C2)C=C1>>C(C)(C)(C)OC(=O)N1CCC(CC1)N(CC1=CC(=CC=C1)CO)C1=CC2=C(SC=C2)C=C1 | 5 |
C[O:2][C:3]1[CH:4]=[C:5]2N=CN=[C:19](NC3C=CC(F)=C(Cl)C=3)[C:6]2=[CH:7][C:8]=1OCCCN1CCOCC1.C[O:33]CCOC1C=C2C(NC3C=CC=C(C#C)C=3)=NC=NC2=CC=1OCCOC.CC[O:63][C:64]1C=C2N=CC(C#N)=C(NC3C=CC(F)=C(Cl)C=3)C2=C[C:69]=1[NH:70]C(/C=C/CN(C)C)=O>>[NH2:70][C@H:69]([C:64]([OH:33])=[O:63])[CH2:19][C:6]1[CH:7]=[CH:8][C:3]([OH:2])=[CH:4][... | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:13](=[O:14])[C:12]([O:15]S(C3C=CC(C)=CC=3)(=O)=O)=[C:11]([C:26]3[CH:31]=[CH:30][C:29]([S:32]([CH3:35])(=[O:34])=[O:33])=[CH:28][CH:27]=3)[CH:10]=[N:9]2)=[CH:4][CH:3]=1.[CH:36]1([CH2:39]O)[CH2:38][CH2:37]1.N>>[F:1][C:2]1[CH:3]=[CH:4][C:5]([N:8]2[C:13](=[O:14])[C:12]([O:15][CH2:39][... | 1 |
BrC1=CC=CC=2NC=NC21>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+]>N1C=NC2=C1C=CC=C2B(O)O | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[N:5][C:6]([N:11]2[C:20](=[O:21])[C:19]3[C:14](=[CH:15][C:16]([C:22]([OH:24])=O)=[CH:17][CH:18]=3)[NH:13][C:12]2=[S:25])=[N:7][C:8]=1[O:9][CH3:10].[NH2:26][CH2:27][C:28]([O:30]C(C)(C)C)=[O:29].CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>CN(C=O)C.C(OCC)(=O)C>[CH3:10][O... | 2 |
C(#N)C=1N=CC(=C2C=CC=NC12)N1C[C@@H](O[C@@H](C1)C)COS(=O)(=O)C1=CC=C(C)C=C1>N(C)(C)C=O.[N-]=[N+]=[N-].[Na+]>N(=[N+]=[N-])C[C@H]1CN(C[C@H](O1)C)C1=C2C=CC=NC2=C(N=C1)C#N | 3 |
[CH3:1][N:2]1[C@H:11]2[C@@:6]([CH3:17])([C:7]3[CH:15]=[CH:14][C:13]([SH:16])=[CH:12][C:8]=3[CH2:9][CH2:10]2)[CH2:5][CH2:4][C:3]1=[O:18].C(=O)([O-])[O-].[K+].[K+].Cl[C:26]1[CH:35]=[CH:34][C:33]2[C:28](=[CH:29][CH:30]=[CH:31][C:32]=2[N+:36]([O-:38])=[O:37])[N:27]=1.CN(C)C=O>C(OCC)(=O)C>[CH3:1][N:2]1[C@H:11]2[C@@:6]([CH3:... | 1 |
C(C)(C)(C)OC(=O)N1[C@@H](C[C@H](C1)F)C(=O)O.FC1=CC(=CC(=N1)CN)C1=NC=C(C=C1)C(F)(F)F>>F[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(NCC1=NC(=CC(=C1)C1=NC=C(C=C1)C(F)(F)F)F)=O | 5 |
[CH3:1][N:2]([CH3:31])[C:3]1[CH:8]=[CH:7][C:6]([C:9]2([C:22]3[CH:27]=[CH:26][C:25]([N:28]([CH3:30])[CH3:29])=[CH:24][CH:23]=3)[C:18]3[C:13](=[CH:14][C:15]([N:19]([CH3:21])[CH3:20])=[CH:16][CH:17]=3)[C:11](=[O:12])[O:10]2)=[CH:5][CH:4]=1.CC1C(N)=C(C)C(C)=C(C=1)C(C)(O)C1C=CC(N)=CC=1.CN(C)C1C=C(C=CC=1)C(O)=O>S(=O)(=O)(O)O... | 1 |
ClC(C1=CC=C(C=C1)F)=NO.[N+](=O)([O-])C=1C=NC2=CC=CN=C2C1NCC#C>ClCCl.CCN(CC)CC>FC1=CC=C(C=C1)C1=NOC(=C1)CNC1=C(C=NC2=CC=CN=C12)[N+](=O)[O-] | 3 |
C(C1=CC=CC=C1)N(C(C)=O)C1CCN(CC1)C(=O)OC(C)(C)C>Cl.O1CCOCC1>C(C1=CC=CC=C1)N(C(C)=O)C1CCNCC1 | 3 |
FC=1C=C(C=CC1)CN1N=CC(=C1)[N+](=O)[O-]>O.CO[H].[Fe].[Cl-].[NH4+]>FC=1C=C(CN2N=CC(=C2)N)C=CC1 | 3 |
NC1=C(C=CC=C1)O.C1(=CC=CC=C1)[C@H]1[C@@H](O1)C(=O)[O-].[K+]>C1CCCO1.CN1CCOCC1.C(C(C)C)OC(=O)Cl>OC1=C(C=CC=C1)NC(=O)[C@@H]1O[C@H]1C1=CC=CC=C1 | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH:12]([C:14]([O:16][CH3:17])=[O:15])[CH2:11][CH:10]([C:18]([OH:20])=[O:19])[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C1([C@H](N)C)C=CC=CC=1>C(O)C>[C:1]([O:5][C:6]([N:8]1[CH2:13][C@H:12]([C:14]([O:16][CH3:17])=[O:15])[CH2:11][C@H:10]([C:18]([OH:20])=[O:19])[CH2:9]1)=[O:7])([CH3:4])([CH3:... | 1 |
[C:1]1([C@@H:7]2[CH2:13][C@@H:12]3[C@H:8]2[CH2:9][N:10]([C:14](=[O:17])[CH2:15][CH3:16])[CH2:11]3)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[N+:18]([O-])([OH:20])=[O:19].S(=O)(=O)(O)O>[N+](C)([O-])=O.O>[N+:18]([C:4]1[CH:3]=[CH:2][C:1]([C@@H:7]2[CH2:13][C@@H:12]3[C@H:8]2[CH2:9][N:10]([C:14](=[O:17])[CH2:15][CH3:16])[CH2:11]3)=... | 1 |
COC(C1=C(C=CC(=C1)OC1=CC=C(C=C1)CNS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-])NS(=O)(=O)C1=CC=C(C=C1)C)=O>>[N+](=O)([O-])C1=CC=C(C=C1)S(=O)(=O)NCC1=CC=C(OC=2C=CC(=C(C(=O)O)C2)NS(=O)(=O)C2=CC=C(C=C2)C)C=C1 | 5 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH2:12][CH2:11][CH2:10][NH:9]2)=[CH:4][CH:3]=1.[F:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[S:20](Cl)(=[O:22])=[O:21]>>[F:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[S:20]([N:9]1[CH2:10][CH2:11][CH2:12][CH:8]1[C:5]1[CH:4]=[CH:3][C:2]([F:1])=[CH:7][CH:6]=1)(=[O:22])=[O:2... | 1 |
[Li]CCCC.[CH:6]1[C:18]2[CH2:17][C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[C:10]=2[CH:9]=[CH:8][CH:7]=1.[CH3:19][C:20]([CH2:26][CH2:27][CH2:28][CH3:29])=[C:21]1[CH:25]=[CH:24][CH:23]=[CH:22]1>CCOCC>[CH3:19][C:20]([CH2:26][CH2:27][CH2:28][CH3:29])([CH:21]1[CH:22]=[CH:23][CH:24]=[CH:25]1)[C:6]1[C:18]2[CH2:17][C:16]3[... | 2 |
[C:1]1([C:7]2[CH:12]=[C:11]([Cl:13])[CH:10]=[CH:9][C:8]=2[OH:14])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[P:15](Cl)([Cl:17])[Cl:16].Cl>>[Cl:16][P:15]([Cl:17])[O:14][C:8]1[CH:9]=[CH:10][C:11]([Cl:13])=[CH:12][C:7]=1[C:1]1[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1 | 1 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)Cl.FC1(C(C1)(CO)CO)F>c1cnc[nH]1.ClCCl>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC1(C(C1)(F)F)CO | 3 |
CN1N=C(C=C1)B1OC(C(O1)(C)C)(C)C.IC1=NN(C=C1[N+](=O)[O-])COCC[Si](C)(C)C>O.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>CN1N=C(C=C1)C1=NN(C=C1[N+](=O)[O-])COCC[Si](C)(C)C | 3 |
C(=O)(O)[O-].[Na+].Br.[Br:7][CH2:8][CH2:9][NH2:10].[CH3:11][O:12][C:13](=[O:25])[C:14]1[CH:19]=[C:18]([S:20](Cl)(=[O:22])=[O:21])[CH:17]=[CH:16][C:15]=1[CH3:24]>O.CC(C)=O>[CH3:11][O:12][C:13](=[O:25])[C:14]1[CH:19]=[C:18]([S:20](=[O:21])(=[O:22])[NH:10][CH2:9][CH2:8][Br:7])[CH:17]=[CH:16][C:15]=1[CH3:24] | 2 |
CS(=O)(=O)Cl.OCC1=CC=2N(C=C(C(C2S1)=O)C(=O)OCC)C>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.N1=C(C=C(C=C1C)C)C>ClC1=CC=C(CNC(=O)C=2C(C3=C(N(C2)C)C=C(S3)CO)=O)C=C1 | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.[Si](C)(C)(C(C)(C)C)OC[C@H]1CCC(N1)=O>O.C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>[Si](C)(C)(C(C)(C)C)OC[C@@H]1N(C(CC1)=O)C(=O)OC(C)(C)C | 3 |
[Cl:1][C:2]1[CH:3]=[C:4](OS(C(F)(F)F)(=O)=O)[CH:5]=[C:6]([Cl:32])[C:7]=1[CH2:8][C@@H:9]1[CH2:13][CH2:12][N:11]([N:14]2[CH2:19][CH2:18][CH:17]([O:20][Si:21]([CH:28]([CH3:30])[CH3:29])([CH:25]([CH3:27])[CH3:26])[CH:22]([CH3:24])[CH3:23])[CH2:16][CH2:15]2)[C:10]1=[O:31].[CH3:41][O:42][C:43]([C:45]1[CH:50]=[CH:49][C:48](B(... | 1 |
[O:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[C:10]1[CH:15]=[CH:14][C:13]([CH2:16][C:17]#[N:18])=[C:12]([N+:19]([O-])=O)[CH:11]=1>CCO.CCOC(C)=O.[Pd]>[NH2:19][C:12]1[CH:11]=[C:10]([C:2]2[O:1][C:5]3[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=3[N:3]=2)[CH:15]=[CH:14][C:13]=1[CH2:16][C:17]#[N:18] | 1 |
BrC=1C=C2C=NC(=NC2=C(C1)CC)NC1CCC(CC1)(C)NC(OC(C)(C)C)=O>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+]>C(C)(C)(C)OC(=O)NC1(CCC(CC1)NC1=NC2=C(C=C(C=C2C=N1)B(O)O)CC)C | 3 |
[CH3:1][C:2]([CH3:22])([CH3:21])[CH2:3][C:4]([NH:6][C:7]1[C:8]([CH3:20])=[CH:9][C:10]2[O:14][C:13]([CH3:16])([CH3:15])[CH:12](O)[C:11]=2[C:18]=1[CH3:19])=[O:5].C([SiH](CC)CC)C.O>FC(F)(F)C(O)=O>[CH3:1][C:2]([CH3:22])([CH3:21])[CH2:3][C:4]([NH:6][C:7]1[C:8]([CH3:20])=[CH:9][C:10]2[O:14][C:13]([CH3:15])([CH3:16])[CH2:12][... | 1 |
[NH2:1][C:2]1[CH:7]=[C:6]([C:8]#[N:9])[CH:5]=[CH:4][N:3]=1.Br[CH2:11][C:12](=O)[C:13]([O:15][CH2:16][CH3:17])=[O:14]>C1COCC1>[CH2:16]([O:15][C:13]([C:12]1[N:1]=[C:2]2[CH:7]=[C:6]([C:8]#[N:9])[CH:5]=[CH:4][N:3]2[CH:11]=1)=[O:14])[CH3:17] | 1 |
Cl.[NH2:2][OH:3].C([O-])(=O)C.[Na+].S([O-])([O-])(=O)=O.[Mg+2].[F:15][C:16]([F:49])([F:48])[C:17]1[CH:18]=[C:19]([C@@H:27]([N:29]([CH3:47])[C:30]([N:32]2[CH2:37][CH2:36][C:35](=O)[CH2:34][C@@H:33]2[C:39]2[CH:44]=[CH:43][C:42]([F:45])=[CH:41][C:40]=2[CH3:46])=[O:31])[CH3:28])[CH:20]=[C:21]([C:23]([F:26])([F:25])[F:24])[... | 1 |
C1(CC1)COC1=C(C=CC(=N1)C(=O)NC(C(=O)OCC)(CC)CC)N1CC(C1)OC>N(C)(C)C=O.BrN1C(CCC1=O)=O.[N+](=O)([O-])[O-].[NH4+].[Ce+4].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]>BrC1=CC(=NC(=C1N1CC(C1)OC)OCC1CC1)C(=O)NC(C(=O)OCC)(CC)CC | 3 |
[C:1]1([CH:7]([C:35]2[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=2)[CH2:8][CH2:9][NH:10][C:11](=[O:34])[C:12]2[CH:17]=[CH:16][C:15]([N:18]3[C:22](O)([C:23]([F:26])([F:25])[F:24])[CH2:21][C:20]([C:28]4[CH:29]=[N:30][CH:31]=[CH:32][CH:33]=4)=[N:19]3)=[N:14][CH:13]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1>C(O)(=O)C>[C:35]1([CH:7]([... | 2 |
[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[C:11]1[O:12][CH:13]=[C:14]([CH2:16][C:17](O)=[O:18])[N:15]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[OH-].[Na+].S([O-])([O-])(=O)=O.[Na+].[Na+]>O1CCCC1.O>[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[C:11]1[O:12][CH:13]=[C:14]([CH2:... | 1 |
COC(C1=CC=C(C=C1)CNC1CCC2(CC1)CCCCC2)=O.CSC=1C=C(C=CC1)N=C=O>>COC(C1=CC=CC=C1)=O | 5 |
[CH3:1][C@@H:2]1[CH2:7][CH2:6][C:5](=[O:8])[CH2:4][C@H:3]1[C:9]([O:11][CH2:12][CH3:13])=[O:10].CCC(C)[BH-](C(C)CC)C(C)CC.[K+].OO>C1COCC1>[OH:8][C@@H:5]1[CH2:4][C@@H:3]([C:9]([O:11][CH2:12][CH3:13])=[O:10])[C@H:2]([CH3:1])[CH2:7][CH2:6]1 | 1 |
C(C)OC(=O)CCCC1CCN(CC1)C(=O)OC(C)(C)C>>N1CCC(CC1)CCCC(=O)OCC | 5 |
ClC1=C(C(=CC=C1)Cl)CS(=O)(=O)C=1C=C2/C(/C(NC2=CC1)=O)=C/C1=C(C(=C(N1)C)CC(=O)O)C.C1(CC1)CN1CCNCC1>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C1(CC1)CN1CCN(CC1)C(CC=1C(=C(NC1C)\C=C\1/C(NC2=CC=C(C=C12)S(=O)(=O)CC1=C(C=CC=C1Cl)Cl)=O)C)=O | 3 |
BrCCCCCCCN1C(=NC(=C1C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1>C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>C1(=CC=CC=C1)C=1N(C(=C(N1)C1=CC=CC=C1)C1=CC=CC=C1)CCCCCCCP(OCC)(=O)OCC | 3 |
C[C@](C(=O)O)(CCN1N=C(C(=C1)C1=CC=CC=C1)C)S(=O)(=O)C>>C[C@](C(=O)NOC1OCCCC1)(CCN1N=C(C(=C1)C1=CC=CC=C1)C)S(=O)(=O)C | 5 |
[F:1][C:2]1[CH:3]=[C:4]([C@@H:9]2[CH2:13][N:12]([CH2:14][CH2:15][O:16][CH3:17])[CH2:11][C@H:10]2[NH:18][C:19]([NH:21][C:22]2[N:26]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)[N:25]=[C:24]([O:33][CH2:34][C@H:35]3[CH2:39][O:38]C(C)(C)[O:36]3)[C:23]=2[CH3:42])=[O:20])[CH:5]=[CH:6][C:7]=1[F:8].Cl>C1COCC1>[F:1][C:2]1[CH... | 2 |
ClC=1C=C(C2=C(C=C(O2)CCO)C1)C(=O)OC>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>ClC=1C=C(C2=C(C=C(O2)CC=O)C1)C(=O)OC | 3 |
C1(=CC=CC=C1)N1C(CC2=NC=CC=C21)=O>>ClC1=C(C2=NC=CC=C2N1C1=CC=CC=C1)C=O | 5 |
ClC=1N=NC(=CC1)NN.COC(C(CC(=O)C1=CC=C(C=C1)N(C)C)=O)=O>CO[H]>COC(=O)C1=NN(C(=C1)C1=CC=C(C=C1)N(C)C)C=1N=NC(=CC1)Cl | 3 |
[F:1][C:2]1[CH:12]=[CH:11][C:5]([CH:6]=[CH:7][C:8](O)=[O:9])=[CH:4][CH:3]=1.C[N:14](C=O)C.C(Cl)(=O)C(Cl)=O>ClCCl>[F:1][C:2]1[CH:12]=[CH:11][C:5](/[CH:6]=[CH:7]/[C:8]([NH2:14])=[O:9])=[CH:4][CH:3]=1 | 1 |
BrCCCCCCCCCCCC.CC(CCCCCC)OC1=CC=C(C=C1)N=NC1=CC=C(C=C1)O>C1(=CC=CC=C1)C.CCO[H].[OH-].[K+]>C(CCCCCCCCCCC)OC1(CC=C(C=C1)N=NC1=CC=CC=C1)OC(CCCCCC)C | 3 |
ClC1=NC(=C(C(=N1)Cl)C)C.Cl.FC1(CCC(CC1)N)F>>ClC1=NC(=C(C(=N1)NC1CCC(CC1)(F)F)C)C | 5 |
[CH2:1](OC(=O)C1C=C(OC(F)(F)F)C(CN2CC[C@@H](N(C(OC(C)(C)C)=O)C)C2)=CC=1[N+]([O-])=O)C.C(OC(N1CCN(CC2C=C(N)C(C(OCC)=O)=CC=2OC(F)(F)F)CC1)=O)(C)(C)C.C(OC(N1CCN(CC2C=C(N)C(C(O)=O)=CC=2OC(F)(F)F)CC1)=O)(C)(C)C.[C:95]([O:99][C:100]([N:102]1[CH2:107][CH2:106][N:105]([CH2:108][C:109]2[CH:114]=[C:113]([NH2:115])[C:112]([C:116]... | 2 |
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