smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClC=1C=CC(=C(C1)C1=NN(C=C1NC(=O)C=1C=NN2C1N=CC=C2)C(C(=O)OCC)(C)C)OC>[OH-].[Na+]>ClC=1C=CC(=C(C1)C1=NN(C=C1NC(=O)C=1C=NN2C1N=CC=C2)C(C(=O)O)(C)C)OC | 3 |
[NH2:1][C:2]1[N:7]=[C:6]([NH2:8])[C:5]([OH:9])=[CH:4][N:3]=1.Br[CH2:11][CH:12]([CH2:15][CH3:16])[CH2:13][CH3:14].C(=O)([O-])[O-].[K+].[K+].O>CN(C)C=O.C(Cl)Cl>[NH2:1][C:2]1[N:7]=[C:6]([NH2:8])[C:5]([O:9][CH2:11][CH:12]([CH2:15][CH3:16])[CH2:13][CH3:14])=[CH:4][N:3]=1 | 1 |
CC1=NOC(=C1CN1N=CC(=C1)[N+](=O)[O-])C>>Cl.CC1=NOC(=C1CN1N=CC(=C1)N)C | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([S:9]([N:12]2[CH2:17][CH2:16][N:15]([C:18](=[S:20])[NH2:19])[CH2:14][CH2:13]2)(=[O:11])=[O:10])=[CH:5][CH:4]=1.C([O-])(O)=O.[Na+].Cl[CH2:27][C:28](=O)[CH2:29][C:30]1[S:31][CH:32]=[CH:33][CH:34]=1.N>CCO.ClCCCl.CCO>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([S:9]([N:12]2[CH2:13][CH2:14][N:1... | 2 |
FC(OC1=CC=C(C=O)C=C1)F>>FC(OC1=CC=C(C=C1)C(C(C)C)O)F | 5 |
[Br:1][C:2]1[C:3]([O:40][CH3:41])=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]=[C:9]([O:12][CH2:13][CH3:14])[CH:8]=[C:7]2[O:15][CH:16]1[CH2:33][CH:32]2[CH:18]([C:19](=[O:39])[N:20]([CH3:38])[CH2:21][CH2:22][CH2:23][CH2:24][CH:25]=[CH:26][CH:27]3[C:29]([C:35](O)=[O:36])([NH:30][C:31]2=[O:34])[CH2:28]3)[CH2:17]1.C(OC1C=C(OC2CC3C(C(... | 1 |
[OH:1][CH2:2][C:3]1[CH:8]=[CH:7][C:6](B(O)O)=[CH:5][CH:4]=1.[Br:12][C:13]1[CH:18]=[CH:17][C:16](I)=[C:15]([CH3:20])[CH:14]=1>>[Br:12][C:13]1[CH:18]=[CH:17][C:16]([C:6]2[CH:7]=[CH:8][C:3]([CH2:2][OH:1])=[CH:4][CH:5]=2)=[C:15]([CH3:20])[CH:14]=1 | 1 |
Cl[C:2]1[CH:9]=[CH:8][C:7]([C:10]([F:13])([F:12])[F:11])=[CH:6][C:3]=1[CH2:4]Cl.[OH:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=1[SH:21].C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O.[Cu]>[F:11][C:10]([F:13])([F:12])[C:7]1[CH:8]=[CH:9][C:2]2[O:14][C:15]3[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=3[S:21][CH2:4][C:3]=2[CH:6]=1 | 1 |
Cl.Cl.C(C1=CC=CC=C1)NN.O.C(C=O)(=O)O>O>C(C1=CC=CC=C1)NN=CC(=O)O | 3 |
ClC=1OC2=C(N1)C=CC(=C2)O.Cl.CC(CCC1CCNCC1)NC(C)=O>>OC1=CC2=C(N=C(O2)N2CCC(CC2)CCC(C)NC(C)=O)C=C1 | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([C:8]2[N:9]=[C:10](O)[C:11]3[C:17]([O:18][CH3:19])=[CH:16][N:15]=[CH:14][C:12]=3[N:13]=2)[CH:5]=[CH:4][N:3]=1.[NH:21]1[CH2:26][CH2:25][C@H:24]([OH:27])[C@H:23]([OH:28])[CH2:22]1.C(OC(N1CCN(C2C3C(C4CC4)=CN=CC=3N=C(C3C=CN=C(Cl)C=3)N=2)CC1)=O)(C)(C)C>>[Cl:1][C:2]1[CH:7]=[C:6]([C:8]2[N:9]=[C:10]([N... | 2 |
[ClH:1].[CH3:2][N:3]1[CH2:8][CH2:7][N:6]([CH2:9][C:10]2[CH:38]=[CH:37][C:13]([C:14]([NH:16][C:17]3[CH:22]=[CH:21][C:20]([CH3:23])=[C:19]([NH:24][C:25]4[N:30]=[C:29]([C:31]5[CH:32]=[N:33][CH:34]=[CH:35][CH:36]=5)[CH:28]=[CH:27][N:26]=4)[CH:18]=3)=[O:15])=[CH:12][CH:11]=2)[CH2:5][CH2:4]1>C(O)C>[ClH:1].[CH3:2][N:3]1[CH2:8... | 1 |
[H-].[Al+3].[Li+].[H-].[H-].[H-].[Cl:7][C:8]1[N:12]2[C:13]3[CH:37]=[CH:36][C:35]([Cl:38])=[CH:34][C:14]=3[C@@H:15]([C:24]3[CH:29]=[CH:28][CH:27]=[C:26]([O:30][CH3:31])[C:25]=3[O:32][CH3:33])[O:16][C@H:17]([CH2:18][C:19](OCC)=[O:20])[C:11]2=[N:10][N:9]=1.C(C(C(C([O-])=O)O)O)([O-])=O.[Na+].[K+]>O1CCCC1>[Cl:7][C:8]1[N:12]... | 2 |
C(Cl)[C@@H]1CO1.O1CCC(CC1)C#N>C1CCCO1.C(CCC)[Li].CCCCCC.CCCC(C)C.CCC(C)CC>O1[C@H](C1)CC1(CCOCC1)C#N | 3 |
[Cl-].[NH3+:2][CH2:3][C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH:11]([O:17][CH:18]([CH3:20])[CH3:19])[C:12]([O:14]CC)=[O:13])=[CH:6][CH:5]=1.[C:21](=[O:23])=[O:22].C(=O)([O-])[O-].[Cs+].[Cs+].[Cl:30][C:31]1[CH:38]=[CH:37][C:34]([CH2:35]Br)=[CH:33][CH:32]=1>CN(C)C=O.[I-].C([N+](CCCC)(CCCC)CCCC)CCC.C(OCC)(=O)C>[Cl:30][C:31]1[CH... | 1 |
BrC1=CC=C2N=CC(=NC2=C1)Cl>O.N.C(C)(C)N(C(C)C)CC.CC(C)O>BrC1=CC=C2N=CC(=NC2=C1)N | 3 |
[N+]1(=CC=CC=C1)[O-]>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].BrCC(=O)OC>COC(=O)COC=1C=CC(=[N+](C1)[O-])C | 3 |
Br[C:2]1[N:3]=[C:4]2[C:10]([C:11]([NH:13][CH:14]([CH3:16])[CH3:15])=[O:12])=[CH:9][N:8]([CH2:17][O:18][CH2:19][CH2:20][Si:21]([CH3:24])([CH3:23])[CH3:22])[C:5]2=[N:6][CH:7]=1.[CH3:25][C:26]1[CH:27]=[CH:28][C:29]([NH2:32])=[N:30][CH:31]=1.CC(C)([O-])C.[Na+].CN(C=O)C>O.C(OCC)(=O)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1C=CC(... | 1 |
[NH:1]1[CH:5]=[CH:4][N:3]=[CH:2]1.[CH3:6][N:7]([CH3:12])[S:8](Cl)(=[O:10])=[O:9].C(N(CC)CC)C.O>C1COCC1>[CH3:6][N:7]([CH3:12])[S:8]([N:1]1[CH:5]=[CH:4][N:3]=[CH:2]1)(=[O:10])=[O:9] | 2 |
CI.C(CCCCC)C=1C=C2CCC(C2=CC1OC)=O>N(C)(C)C=O.[H-].[Na+]>C(CCCCC)C=1C=C2CC(C(C2=CC1OC)=O)(C)C | 3 |
C1(CC1)CCC(C1=CC=CC=C1)(NS(=O)(=O)C)C=1C=CC(=C(C1)NC(=O)C1=CC(=NN1C=1C=C(CNC(OC(C)(C)C)=O)C=CC1)C(F)(F)F)F>O.CO[H].Cl>NCC=1C=C(C=CC1)N1N=C(C=C1C(=O)NC1=C(C=CC(=C1)C(=CCC1CC1)C1=CC=CC=C1)F)C(F)(F)F | 3 |
Br[C:2]1[CH:3]=[C:4]([CH:19]=[CH:20][CH:21]=1)[CH2:5][N:6]([CH3:18])[C:7](=[O:17])[CH2:8][NH:9]C(=O)OC(C)(C)C.O.[Cl:23][C:24]1[CH:29]=[CH:28][C:27](B(O)O)=[CH:26][CH:25]=1.C(=O)([O-])[O-].[Na+].[Na+]>C1(C)C=CC=CC=1.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](C2... | 1 |
[C:1]([O:4][CH2:5][C@H:6]1[CH2:11][C@@H:10]([O:12][C:13](=[O:15])[CH3:14])[CH2:9][CH2:8][C@@:7]1([C@H:17]1[CH2:25][CH2:24][C@@:23]2([CH3:26])[C@@H:19]([CH2:20][CH2:21][C:22]2=[CH2:27])[C@@H:18]1[CH:28]=[O:29])[CH3:16])(=[O:3])[CH3:2].[O-:30]Cl=O.[Na+].CC(=CC)C>C1COCC1.CC(O)(C)C.O.CCOC(C)=O>[C:13]([O:12][C@H:10]1[CH2:9]... | 2 |
COC(C1=CC(=C(C=C1)N1CCN(CC1)C)N(C)CCOC)=O>>COCCN(C=1C=C(C(=O)O)C=CC1N1CCN(CC1)C)C | 5 |
[N:1]1[CH:6]=[C:5]([C:7]([C:9]2[N:10]=[CH:11][N:12]3[CH:16]=[CH:15][S:14][C:13]=23)=[O:8])[CH:4]=[C:3]([C:17]2[CH:18]=[N:19][CH:20]=[CH:21][CH:22]=2)[CH:2]=1.C([Sn](Cl)(CCCC)CCCC)CCC.C[Si]([N-][Si](C)(C)C)(C)C.[Li+].C1COCC1.[Sn].[OH:53][C@@H:54]([C@H:56]1[C:77](=[O:78])[N:58]2[C@@H:59]([C:64]([O:66][CH2:67][C:68]3[CH:7... | 1 |
[CH3:1][C:2]1([CH3:15])[CH2:11][C:10]([CH3:13])([CH3:12])[C:9]2[C:4](=[CH:5][CH:6]=[C:7](Br)[CH:8]=2)[S:3]1.[CH3:16][Si:17]([C:20]#[CH:21])([CH3:19])[CH3:18]>C(N(CC)CC)C.[Pd](Cl)Cl.[Pd](Cl)Cl.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][C:2]1([CH3:15])[CH2:11][C:10]([CH3:13])([C... | 1 |
C(C)(C)(C)OC(=O)N[C@@H]1CC[C@H](CC1)N.FC1=NC=CC=C1[N+](=O)[O-]>>CC(C)(C)OC(=O)NC1CCC(CC1)NC2=C(C=CC=N2)[N+](=O)[O-] | 5 |
[N:1]1([CH2:6][C:7]2[CH:16]=[CH:15][C:10]([C:11](OC)=[O:12])=[CH:9][C:8]=2[O:17][CH3:18])[CH:5]=[CH:4][CH:3]=[N:2]1.CCCCCC>C1COCC1>[N:1]1([CH2:6][C:7]2[CH:16]=[CH:15][C:10]([CH2:11][OH:12])=[CH:9][C:8]=2[O:17][CH3:18])[CH:5]=[CH:4][CH:3]=[N:2]1 | 1 |
[C:1]([Mg]Br)#[CH:2].[Br:5][C:6]1[CH:11]=[CH:10][C:9](I)=[CH:8][CH:7]=1>C1COCC1.[Cl-].[Na+].O.[Br-].[Zn+2].[Br-]>[Br:5][C:6]1[CH:11]=[CH:10][C:9]([C:1]#[CH:2])=[CH:8][CH:7]=1 | 1 |
C(C=C)C1(CN(CC2=C1N(C=1C=CC(=CC21)C)CC(=C)C2=CC=NC=C2)C)C>>CN1CC=2C=3C=C(C=CC3N3C2C(C1)(CC=C(C3)C3=CC=NC=C3)C)C | 5 |
ClCCCOC1=CC=C2C=CC(N(C2=C1)C)=O>CC#N.ClCCl.[I-].[Na+]>ICCCOC1=CC=C2C=CC(N(C2=C1)C)=O | 3 |
[CH:1](=[N:10][OH:11])[CH:2]=[CH:3][C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.C1C(=O)N([Cl:19])C(=O)C1>CN(C=O)C>[OH:11][N:10]=[C:1]([Cl:19])/[CH:2]=[CH:3]\[C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1 | 1 |
[NH2:1][C:2]1[CH:6]=[C:5]([C:7]2[CH:12]=[CH:11][CH:10]=[C:9]([O:13][CH3:14])[CH:8]=2)[S:4][C:3]=1[C:15]([NH2:17])=[O:16].C[Si]([N:22]=[C:23]=[O:24])(C)C>>[NH2:22][C:23]([NH:1][C:2]1[CH:6]=[C:5]([C:7]2[CH:12]=[CH:11][CH:10]=[C:9]([O:13][CH3:14])[CH:8]=2)[S:4][C:3]=1[C:15]([NH2:17])=[O:16])=[O:24] | 2 |
CS(=O)(=O)Cl.C(C)(C)(C)OC(=O)N1CCC(CC1)(CCO)C#N>ClCCl.C(C)(C)N(C(C)C)CC>C(#N)C1(CCN(CC1)C(=O)OC(C)(C)C)CCOS(=O)(=O)C | 3 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[NH:10][CH:9]=2)[C:5]([CH3:17])=[CH:4][N:3]=1.[CH3:18][O:19][C:20]1[CH:26]=[C:25]([N:27]2[CH2:32][CH2:31][CH:30]([N:33]3[CH2:38][CH2:37][N:36]([CH3:39])[CH2:35][CH2:34]3)[CH2:29][CH2:28]2)[C:24]([CH3:40])=[CH:23][C:21]=1[NH2:22]>>[NH:10]1[C:11]2[C... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:6]=[CH:7][CH:8]=1)[NH2:5].[Br:9][C:10]1[S:14][C:13]2=[N:15][C:16]([C:18](O)=[O:19])=[CH:17][N:12]2[CH:11]=1>>[Br:9][C:10]1[S:14][C:13]2=[N:15][C:16]([C:18]([NH:5][C:4]3[CH:6]=[CH:7][CH:8]=[C:2]([Cl:1])[CH:3]=3)=[O:19])=[CH:17][N:12]2[CH:11]=1 | 1 |
[C:1]1([C:7]2[CH:8]=[N:9][C:10]3[CH:11]=[CH:12][CH:13]=[C:14]([CH:17]=O)[C:15]=3[CH:16]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:19]([O:25][CH3:26])(=[O:24])[CH2:20][C:21]([CH3:23])=O.[NH2:27]/[C:28](/[CH3:32])=[CH:29]\[C:30]#[N:31]>C(O)C>[CH3:23][C:21]1[NH:27][C:28]([CH3:32])=[C:29]([C:30]#[N:31])[CH:17]([C:14]2[CH:13]... | 1 |
[CH3:1][O:2][C:3](=[O:23])[CH2:4][O:5][C:6]1[C:18]2[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][C:16]=3[C:19](=[O:21])[NH2:20])[NH:11][C:10]=2[C:9]([Cl:22])=[CH:8][CH:7]=1.[H-].[Na+].[CH2:26](Br)[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1.Cl>CN(C)C=O.O>[CH3:1][O:2][C:3](=[O:23])[CH2:4][O:5][C:6]1[C:18]2[C:17]3[C:12](=[CH:1... | 1 |
C(=O)C=1C(=C(C2=CC=CC=C2C1)C#N)C1=CC=NN1C>ClCCl.C(O)([O-])=O.[Na+].COCCN(CCOC)S(F)(F)F>FC(C=1C(=C(C2=CC=CC=C2C1)C#N)C=1N(N=CC1)C)F | 3 |
[C:1]1([P:7]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.O[C:21]([CH2:25][CH2:26][CH:27]=[C:28]([CH2:30][CH2:31][CH:32]=[C:33]([CH3:35])[CH3:34])[CH3:29])([CH:23]=[CH2:24])[CH3:22].[BrH:36].[OH-].[Na+]>C(Cl)Cl.C(O)(=O)C>[Br-:36].[CH2:24]... | 2 |
[Br:1][C:2]1[S:6][C:5]([CH2:7]Br)=[N:4][C:3]=1[C:9]1[CH:16]=[CH:15][C:12]([C:13]#[N:14])=[CH:11][CH:10]=1.[F:17][C:18]1[C:26]([OH:27])=[CH:25][CH:24]=[C:23]([F:28])[C:19]=1[C:20]([NH2:22])=[O:21].C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C>[Br:1][C:2]1[S:6][C:5]([CH2:7][O:27][C:26]2[C:18]([F:17])=[C:19]([C:23]([F:28])=[CH:24][C... | 1 |
C(C=C)(=O)Cl.NC=1C=C(OC2=NC(=NC=3N2N=CC3)NC3=C(C=C(C=C3)N3CCN(CC3)C)OC)C=CC1>ClCCl.C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+]>COC1=C(C=CC(=C1)N1CCN(CC1)C)NC1=NC=2N(C(=N1)OC=1C=C(C=CC1)NC(C=C)=O)N=CC2 | 3 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C(C1=CC=C(C=C1)C1=NC=CC=C1)=O>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>C(C)(C)(C)OC(=O)N1CCN(CC1)C(=O)C1=CC=C(C=C1)C1=[N+](C=CC=C1)[O-] | 3 |
[NH2:1][C:2]1[CH:6]=[CH:5][NH:4][N:3]=1.C(=O)([O-])[O-].[K+].[K+].Br[C:14]1[CH:15]=[N:16][CH:17]=[CH:18][CH:19]=1>[Cu]Cl.CN(C)C=O>[NH2:1][C:2]1[CH:6]=[CH:5][N:4]([C:14]2[CH:15]=[N:16][CH:17]=[CH:18][CH:19]=2)[N:3]=1 | 1 |
[O:1]1[CH2:6][CH2:5][CH:4]([C:7]([N:9]2[CH2:15][C:14]3[N:16]=[CH:17][C:18]([C:20]([O:22]C)=O)=[N:19][C:13]=3[O:12][CH2:11][CH2:10]2)=[O:8])[CH2:3][CH2:2]1.[NH2:24][OH:25].[OH-].[Na+].Cl>C1COCC1.CO>[OH:25][NH:24][C:20]([C:18]1[CH:17]=[N:16][C:14]2[CH2:15][N:9]([C:7]([CH:4]3[CH2:3][CH2:2][O:1][CH2:6][CH2:5]3)=[O:8])[CH2:... | 2 |
C(CCC)OC(=O)[C@@H]([C@@H](CC1=C(C=CC=C1)Cl)NC(=O)CCCC1=C(C(=O)O)C=CC=C1)O>C1CCCO1.[OH-].[Na+]>C(=O)(O)[C@@H]([C@@H](CC1=C(C=CC=C1)Cl)NC(=O)CCCC1=C(C(=O)O)C=CC=C1)O | 3 |
ClC1=NC=C(C(=N1)OC)C(C)(F)F>C1CCCO1.N>FC(C)(F)C=1C(=NC(=NC1)N)OC | 3 |
C(C)(C)(C)OC(NC=1SC(C(N1)=O)=CC1=NC2=CC=CN=C2C=C1)=O>C1(=CC=CC=C1)C>NC=1SC(C(N1)=O)=CC1=NC2=CC=CN=C2C=C1 | 3 |
C1(CCCCC1)C(=O)Cl.NC(C(O)C1=CC=C(C=C1)C(F)(F)F)CC1=CC=C(C=C1)F>C(C)(=O)OCC.C(O)([O-])=O.[Na+]>FC1=CC=C(C=C1)CC(C(C1=CC=C(C=C1)C(F)(F)F)O)NC(=O)C1CCCCC1 | 3 |
C(C1=CC=CC=C1)N1N=C(N=C1)C(=O)O.NC1C(N(C=2N(CC1)C(=CN2)C)C)=O>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>C(C1=CC=CC=C1)N1N=C(N=C1)C(=O)NC1C(N(C=2N(CC1)C=C(N2)C)C)=O | 3 |
Br[C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]=[CH:9][CH:8]=[CH:7]2.[C:12]([OH:18])([C:14](F)(F)F)=[O:13]>>[N:10]1[C:11]2[C:6](=[CH:5][CH:4]=[CH:3][C:2]=2[CH2:14][C:12]([OH:18])=[O:13])[CH:7]=[CH:8][CH:9]=1 | 1 |
C(C)I.C(#C)C1=CC2=NC=CC(=C2S1)OC1=C(C=C(C=C1)[N+](=O)[O-])F>>C(C)N1N=NC(=C1)C1=CC2=NC=CC(=C2S1)OC1=C(C=C(C=C1)[N+](=O)[O-])F | 5 |
[CH2:1]([N:3]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([OH:13])[CH:11]=2)[C:6]([CH3:14])=[CH:5][C:4]1([CH3:16])[CH3:15])[CH3:2].O=P(Cl)(Cl)Cl.CN([CH:25]=[O:26])C>>[CH2:1]([N:3]1[C:12]2[C:7](=[CH:8][C:9]([CH:25]=[O:26])=[C:10]([OH:13])[CH:11]=2)[C:6]([CH3:14])=[CH:5][C:4]1([CH3:15])[CH3:16])[CH3:2] | 1 |
[CH3:1][O:2][C:3](=[O:28])[CH2:4][CH2:5][C@H:6]([C@@H:8]1[C@:25]2([CH3:26])[C@H:11]([C@H:12]3[C@H:22]([CH2:23][CH2:24]2)[C@:20]2([CH3:21])[C:15]([CH2:16][C@@H:17]([OH:27])[CH2:18][CH2:19]2)=[CH:14][CH2:13]3)[CH2:10][CH2:9]1)[CH3:7].C(N(C(C)C)CC)(C)C.[CH3:38][O:39][CH2:40][CH2:41][O:42][CH2:43]Cl.C(Cl)Cl>CCCCC>[CH3:1][O... | 1 |
N1(CCCCC1)C1CCNCC1.CC(=O)O[C@@H]1C[C@]2([C@@H](CC[C@@H]2O)C3=C1[C@@]4(C=5C(=COC5C3=O)C(=O)O[C@@H]4COC)C)C>ClCCl>N1(CCCCC1)C1CCN(CC1)C=C1C(OC(C2(C=3C(CC4(C(CCC4C3C(C(=C12)O)=O)O)C)OC(C)=O)C)COC)=O | 3 |
Cl.[O:2]=[C:3]1[CH2:8][CH2:7][NH:6][CH2:5][CH:4]1[C:9]([O:11][CH3:12])=[O:10].C(=O)([O-])O.[Na+].Br[CH2:19][C:20]([O:22][CH2:23][CH3:24])=[O:21].C(OCC)(=O)C>O.C(OCC)C>[CH3:12][O:11][C:9]([CH:4]1[C:3](=[O:2])[CH2:8][CH2:7][N:6]([CH2:19][C:20]([O:22][CH2:23][CH3:24])=[O:21])[CH2:5]1)=[O:10] | 1 |
C(=O)(OC(C)(C)C)N1CCNCC1.ClC1=NC=C(C(=O)OC)C=C1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC(=O)C=1C=CC(=NC1)N1CCN(CC1)C(=O)OC(C)(C)C | 3 |
O1CCC(CC1)CC(=O)OCC>C1CCCO1.C(C)(=O)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCC(CC1)CCO | 3 |
[CH:1]([C:3]1[CH:18]=[CH:17][C:6]([O:7][C:8]2[CH:16]=[CH:15][C:11]([C:12]([NH2:14])=[O:13])=[CH:10][N:9]=2)=[CH:5][CH:4]=1)=O.[CH2:19]([N:26]1[CH2:30][CH2:29][C@H:28]([NH2:31])[CH2:27]1)[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.[BH4-].[Na+]>CO>[CH2:19]([N:26]1[CH2:30][CH2:29][C@H:28]([NH:31][CH2:1][C:3]2[CH:18]=[C... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5](B(O)O)[CH:6]=[CH:7][CH:8]=1.Cl.[N:13]1([CH:28]2[CH2:34][CH:33]3[N:35]([C:36]([O:38][CH2:39][CH3:40])=[O:37])[CH:30]([CH2:31][CH2:32]3)[CH2:29]2)[CH2:18][CH2:17][C:16]2([C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[CH2:21][NH:20][CH2:19]2)[CH2:15][CH2:14]1>C(Cl)Cl.CO>[CH3:1][O:2][C:3]1[C... | 1 |
C(CC)N.ClC=1N=C(C2=C(N1)C=CS2)Cl>>ClC=1N=C(C2=C(N1)CCS2)CCCN | 5 |
Cl.CO[CH:4](OC)[CH2:5][NH:6][CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9].[S-:15][C:16]#[N:17].[K+].Cl>CCO>[SH:15][C:16]1[N:6]([CH2:7][C:8]([O:10][CH2:11][CH3:12])=[O:9])[CH:5]=[CH:4][N:17]=1 | 2 |
[C:1]([OH:9])(=[O:8])[C@H:2]([CH2:4][C:5]([OH:7])=[O:6])[OH:3].[CH3:10][C:11]1[CH:12]=[CH:13][C:14]([C:17]([CH:19]([CH2:21][N:22]2[CH2:27][CH2:26][CH2:25][CH2:24][CH2:23]2)[CH3:20])=[O:18])=[CH:15][CH:16]=1>C(OCC)(=O)C>[CH3:10][C:11]1[CH:12]=[CH:13][C:14]([C:17]([CH:19]([CH2:21][N:22]2[CH2:27][CH2:26][CH2:25][CH2:24][C... | 2 |
C(C)(C)(C)OC(NC[C@H](C)C1=CC(=CC=C1)NC1=NC(=C(N=C1C(N)=O)CC)C(=C)C)=O>CO[H].[HH].[Pd]>C(C)(C)(C)OC(NC[C@H](C)C1=CC(=CC=C1)NC1=NC(=C(N=C1C(N)=O)CC)C(C)C)=O | 3 |
[C:1]([NH:4][C:5]1[N:10]=[CH:9][C:8]([NH:11][C:12](=[O:19])OCC(F)(F)F)=[CH:7][CH:6]=1)(=[O:3])[CH3:2].[F:20][C:21]1[CH:26]=[CH:25][C:24]([C:27]2[N:28]=[C:29]([CH:32]3[CH2:37][CH2:36][NH:35][CH2:34][CH2:33]3)[S:30][CH:31]=2)=[CH:23][CH:22]=1.C(N(C(C)C)CC)(C)C.O>CS(C)=O>[C:1]([NH:4][C:5]1[N:10]=[CH:9][C:8]([NH:11][C:12](... | 1 |
ClC1=CC=C(C(=O)Cl)C=C1.COC(=O)C=1SC(=CC1N)C1=CC=CC=C1>>COC(=O)C=1SC(=CC1NC(C1=CC=C(C=C1)Cl)=O)C1=CC=CC=C1 | 5 |
ClC=1N=CC(=NC1)C(=O)OC.Cl.Cl.C[Si](CCOCN1C=CC=2C1=NC=CC2C=2C=NN(C2)C2(CNC2)CC#N)(C)C>>C(#N)CC1(CN(C1)C=1N=CC(=NC1)C(=O)OC)N1N=CC(=C1)C1=C2C(=NC=C1)N(C=C2)COCC[Si](C)(C)C | 5 |
[N:1]([CH2:4][C:5]1[N:6]=[C:7]([C:11]2[CH:16]=[CH:15][C:14]([C:17]([F:20])([F:19])[F:18])=[CH:13][CH:12]=2)[O:8][C:9]=1[CH3:10])=[N+]=[N-].[H][H]>C(OCC)(=O)C.O=[Pt]=O>[CH3:10][C:9]1[O:8][C:7]([C:11]2[CH:12]=[CH:13][C:14]([C:17]([F:20])([F:19])[F:18])=[CH:15][CH:16]=2)=[N:6][C:5]=1[CH2:4][NH2:1] | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([CH2:14][C:15]2[C:20]([C:21]([F:24])([F:23])[F:22])=[CH:19][C:18]([C:25](=[O:40])[NH:26][CH2:27][C:28]3[CH:33]=[C:32]([Cl:34])[CH:31]=[CH:30][C:29]=3[S:35]([CH2:38][CH3:39])(=[O:37])=[O:36])=[C:17]([NH2:41])[C:16]=2[Br:42])[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C... | 2 |
[CH3:1][N:2]([CH2:4][CH2:5][O:6][C:7]1[C:20]2[C:19]([C:21]([O:23]CCN(C)C)=[O:22])=[C:18]3[C:13]([CH:14]=[C:15]4[CH:32]=[CH:31][CH:30]=[CH:29][C:16]4=[CH:17]3)=[N:12][C:11]=2[CH:10]=[CH:9][CH:8]=1)[CH3:3]>[OH-].[Na+].CO>[CH3:3][N:2]([CH2:4][CH2:5][O:6][C:7]1[C:20]2[C:19]([C:21]([OH:23])=[O:22])=[C:18]3[C:13]([CH:14]=[C:... | 1 |
BrC=1C(=CC=2C(=NC=3CCN(C(C3C2O)=O)C)C1F)Cl>P(=O)(Cl)(Cl)Cl>BrC=1C(=CC=2C(=NC=3CCN(C(C3C2Cl)=O)C)C1F)Cl | 3 |
[N+](=O)([O-])C.COCOC1=C2C(N(C(C2=C(C=C1)I)=O)C(C)(C1=CC=CC=C1)C)O>C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>COCOC1=C2CN(C(C2=C(C=C1)I)=O)C(C)(C1=CC=CC=C1)C.OC1=C2CN(C(C2=C(C=C1)I)=O)C(C)(C1=CC=CC=C1)C | 3 |
ClC=1C=C(C=CC1)B(O)O.ClC1=CC(=C(C=C1)OC)I>>COC=1C(=CC(=CC1)Cl)C1=CC(=CC=C1)Cl | 5 |
[OH-].[Li+].[CH:3]1([C@H:9]([NH:14][C:15]([C:17]2[CH:22]=[CH:21][C:20]([C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=3)=[CH:19][C:18]=2[NH:29][C:30](=[O:41])[CH2:31][C:32]2[C:37]([Cl:38])=[CH:36][C:35]([Cl:39])=[CH:34][C:33]=2[Cl:40])=[O:16])[C:10]([O:12]C)=[O:11])[CH2:8][CH2:7][CH2:6][CH2:5][CH2:4]1.CO.O>C1COCC1>[CH:3]... | 2 |
FC=1C=CC(=C(C1)C(CC(C(=O)NC=1C=CC2=C(C(=NOC2=O)C)C1)(C(F)(F)F)O)(C)C)O>C(=O)(C(F)(F)F)O.C(C)(=O)OCC.[N+](=O)(O)[O-]>FC=1C=C(C(=C(C1)C(CC(C(=O)NC=1C=CC2=C(C(=NOC2=O)C)C1)(C(F)(F)F)O)(C)C)O)[N+](=O)[O-] | 3 |
N[C@@H](CCSC)CO.FC1=CC=C2C(=NN(C2=C1)C)C=1N=C2C(=NC1)N(C=C2C(=O)O)COCC[Si](C)(C)C>CC#N.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>OC[C@H](CCSC)NC(=O)C1=CN(C2=NC=C(N=C21)C2=NN(C1=CC(=CC=C21)F)C)COCC[Si](C)(C)C | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.ClC=1N=C2N(C(C1)=O)N=C(S2)C2=CC(=CC=C2)[N+](=O)[O-]>CC#N.C(C)(C)N(C(C)C)CC>[N+](=O)([O-])C=1C=C(C=CC1)C1=NN2C(=NC(=CC2=O)N2CCN(CC2)C(=O)OC(C)(C)C)S1 | 3 |
FC(C(=O)NCCC1=CC=C(C=C1)SC1=CC(=NC=C1)C(=O)OCC)(F)F>>C(C)(C)(C)OC(=O)NCCC1=CC=C(C=C1)SC1=CC(=NC=C1)C(=O)OC | 5 |
C([O:3][C:4]([C:6]1[CH:7]=[N:8][N:9]([C:11]2[N:20](COCC[Si](C)(C)C)[C:19](=[O:29])[C:18]3[C:13](=[CH:14][CH:15]=[C:16](I)[CH:17]=3)[N:12]=2)[CH:10]=1)=[O:5])C.[CH3:31][C:32]1[CH:37]=[CH:36][C:35](B(O)O)=[CH:34][CH:33]=1>>[O:29]=[C:19]1[C:18]2[C:13](=[CH:14][CH:15]=[C:16]([C:35]3[CH:36]=[CH:37][C:32]([CH3:31])=[CH:33][C... | 1 |
Cl.[CH3:2][O:3][C:4](=[O:34])[C@@H:5]([NH2:33])[CH2:6][C:7]1[CH:32]=[CH:31][C:10]2[O:11][C@@H:12]([C:15]3[CH:20]=[CH:19][CH:18]=[C:17]([O:21][CH2:22][C:23]4[CH:28]=[CH:27][C:26]([Cl:29])=[C:25]([Cl:30])[CH:24]=4)[CH:16]=3)[CH2:13][O:14][C:9]=2[CH:8]=1.C([O-])(O)=O.[Na+].[N+:40]([C:43]1[CH:48]=[CH:47][C:46]([S:49](Cl)(=... | 1 |
[F:1][C:2]1[C:11]([CH2:12][CH2:13][C:14]2[CH:15]=[N:16][C:17]([NH:20][C:21]3[CH:26]=[CH:25][C:24]([N:27]4[CH2:32][CH2:31][CH2:30][CH2:29][C:28]4=[O:33])=[CH:23][CH:22]=3)=[N:18][CH:19]=2)=[CH:10][C:5]([C:6]([O:8]C)=O)=[CH:4][C:3]=1[O:34][CH3:35].[OH-].[Na+].Cl.CN.[CH3:41][N:42](C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)... | 2 |
C(C=C)(=O)Cl.Cl.CN(C=1N=C(C(=NC1)C(=O)N)NC1=CC=C(C=C1)C(=O)N1CCOCC1)[C@H]1CNCCC1>C(=O)(C(F)(F)F)O.C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>C(C=C)(=O)N1C[C@@H](CCC1)N(C=1N=C(C(=NC1)C(=O)N)NC1=CC=C(C=C1)C(=O)N1CCOCC1)C | 3 |
BrC=1C=NC=C(C1)Br.SCC(C)O>N(C)(C)C=O.[OH-].[Na+]>BrC=1C=C(C=NC1)SCC(C)O | 3 |
[C:1]1([C@@H:7]([N:9]2[C:13](=[O:14])[CH2:12][C@H:11]([C:15]([O:17]C)=O)[CH2:10]2)[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[NH3:19]>CO>[C:1]1([C@@H:7]([N:9]2[C:13](=[O:14])[CH2:12][C@H:11]([C:15]([NH2:19])=[O:17])[CH2:10]2)[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
N1=C(C=CC2=CC=CC=C12)C(=O)OC>O.CO[H].[OH-].[Li+]>N1=C(C=CC2=CC=CC=C12)C(=O)O | 3 |
FC1=C(OC(C(=O)O)C)C=CC(=C1)C=1C=NC=2N(C1)C(=CN2)C2(CC2)C=2C=C1C=CC=NC1=CC2>>FC=1C=C(C=CC1OC(C(N1CCCC1)=O)C)C=1C=NC=2N(C1)C(=CN2)C2(CC2)C=2C=C1C=CC=NC1=CC2 | 5 |
N1C[C@H](CCC1)NC(OC(C)(C)C)=O.ClC1=NC=C(C(=N1)NC1=CC(=NC(=C1)C(=C)C)C=1CCS(CC1)(=O)=O)C(=O)N>O1CCOCC1.C(C)(C)N(C(C)C)CC>C(N)(=O)C=1C(=NC(=NC1)N1C[C@H](CCC1)NC(OC(C)(C)C)=O)NC1=CC(=NC(=C1)C(=C)C)C=1CCS(CC1)(=O)=O | 3 |
[CH:1]1([CH2:4][N:5]2[C:9]3=[N:10][CH:11]=[CH:12][CH:13]=[C:8]3[CH:7]=[C:6]2[CH:14]=O)[CH2:3][CH2:2]1.[C:16]([O:20][C:21](=[O:44])[NH:22][C@@H:23]1[CH2:28][CH2:27][CH2:26][N:25]([C:29](=[O:43])[C:30]2[CH:35]=[C:34]([N+:36]([O-])=O)[C:33]([NH:39][CH3:40])=[C:32]([O:41][CH3:42])[CH:31]=2)[CH2:24]1)([CH3:19])([CH3:18])[CH... | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[C:9]([CH2:11]Cl)[N:10]=2)[CH:7]=1.Cl.[C:14]1([N:20]2[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]2)[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[C:9]([CH2:11][N:23]3[CH2:24][CH2:25][N:20]([C:14]4[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=4)[CH2:2... | 1 |
C(C(C)(C)C)(=O)OC[C@@H](C)[C@H]1CC[C@H]2[C@H](CCC[C@]12C)O>ClCCl.C1(=CC=C(C=C1)S(=O)(=O)[O-])C.[NH+]1=CC=CC=C1.[Cr](=O)(=O)([O-])O[Cr](=O)(=O)[O-].[NH+]1=CC=CC=C1.[NH+]1=CC=CC=C1>C(C(C)(C)C)(=O)OC[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=O | 3 |
Cl.CN(C)CCCN=C=NCC.[CH3:13][O:14][C:15]1[CH:16]=[C:17]([CH:19]=[CH:20][CH:21]=1)[NH2:18].[F:22][C:23]1[CH:31]=[CH:30][C:26]([C:27](O)=[O:28])=[CH:25][C:24]=1[N+:32]([O-:34])=[O:33].Cl>ClCCl>[F:22][C:23]1[CH:31]=[CH:30][C:26]([C:27]([NH:18][C:17]2[CH:19]=[CH:20][CH:21]=[C:15]([O:14][CH3:13])[CH:16]=2)=[O:28])=[CH:25][C:... | 2 |
C(C)(=O)C1=CC=C(C(=O)OCC)C=C1>C(C)OCC.ClCCl.C(C)(C)N.[Ti](Cl)(Cl)(Cl)Cl>C(C)(C)N=C(C)C1=CC=C(C(=O)OCC)C=C1 | 3 |
CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.[B-](F)(F)(F)F.CCN(C(C)C)C(C)C.[Cl:32][C:33]1[CH:55]=[CH:54][C:36]2[NH:37][C:38]([S:40][C:41]3[C:46]4[NH:47][C:48](=[O:50])[NH:49][C:45]=4[CH:44]=[C:43]([C:51]([OH:53])=O)[CH:42]=3)=[N:39][C:35]=2[CH:34]=1.[NH2:56][CH2:57][CH2:58][CH2:59][NH:60]C(=O)OC(C)(C)C>CN(C=O)C>[ClH:32].[ClH:3... | 2 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C)(C)(C)OC(=O)N1CCC2(C(N(C(N2C2=CC(=NC=C2)OC)=O)C)=O)CC1>C1CCCO1.[OH-].[Na+]>C(C)(C)(C)OC(=O)N1CCC2(C(N(C(N2C2=CC(=NC=C2)O)=O)C)=O)CC1 | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC=1N=CNC1>>BrC=1N=CN(C1)C(=O)OC(C)(C)C | 5 |
O=C([C@H](C[C@H]1C(NCCC1)=O)NC(OC(C)(C)C)=O)COC(F)(F)F>>Cl.N[C@@H](C[C@H]1C(NCCC1)=O)C(COC(F)(F)F)=O | 5 |
CS(O[CH2:6][CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][C:12]([O:15][CH2:16][C:17]2[N:18]=[C:19](/[CH:22]=[CH:23]/[C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[O:20][CH:21]=2)=[CH:11][CH:10]=1)(=O)=O.[NH:30]1[CH:34]=[CH:33][N:32]=[C:31]1[C:35]([O:37][CH2:38][CH3:39])=[O:36]>>[C:24]1(/[CH:23]=[CH:22]/[C:19]2[O:20][CH:21]=[C:17... | 1 |
[NH2:1][C:2]1[CH:3]=[C:4]([C:9]([F:12])([F:11])[F:10])[CH:5]=[C:6](Br)[CH:7]=1.[CH3:13][C:14]1[N:15]=[CH:16][NH:17][CH:18]=1.C(=O)([O-])[O-].[K+].[K+].CN(C)C(=O)C>C(OCC)(=O)C>[CH3:13][C:14]1[N:15]=[CH:16][N:17]([C:6]2[CH:7]=[C:2]([NH2:1])[CH:3]=[C:4]([C:9]([F:12])([F:10])[F:11])[CH:5]=2)[CH:18]=1 | 1 |
FC=1C=C(C=CC1F)NC1(CCN(CC1)C(=O)OC(C)(C)C)CC=O>CO[H].[Na+].[BH4-]>FC=1C=C(C=CC1F)NC1(CCN(CC1)C(=O)OC(C)(C)C)CCO | 3 |
[N+:1]([C:4]1[CH:11]=[C:10]([N:12]2[CH2:16][CH2:15][CH2:14][CH2:13]2)[CH:9]=[CH:8][C:5]=1[C:6]#[N:7])([O-:3])=[O:2].P12(SP3(SP(SP(S3)(S1)=S)(=S)S2)=S)=[S:18]>CO>[N+:1]([C:4]1[CH:11]=[C:10]([N:12]2[CH2:16][CH2:15][CH2:14][CH2:13]2)[CH:9]=[CH:8][C:5]=1[C:6](=[S:18])[NH2:7])([O-:3])=[O:2] | 2 |
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