smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][O:2][C:3]1[C:7](OC)=[N:6][S:5](=[O:11])(=[O:10])[N:4]=1.[CH3:12][C:13]1[NH:17][CH:16]=[N:15][C:14]=1[CH2:18][S:19][CH2:20][CH2:21][NH2:22].C1(N)C(F)=C(F)C(F)=C(N)C=1F.Cl.Cl>CO>[CH3:12][C:13]1[NH:17][CH:16]=[N:15][C:14]=1[CH2:18][S:19][CH2:20][CH2:21][NH:22][C:7]1[C:3]([O:2][CH3:1])=[N:4][S:5](=[O:11])(=[O:10])[... | 1 |
ClC=1C(=CC=C2N=CC(=NC12)C=1C=NN(C1C)CC1CCNCC1)OC1=CC2=C(N=C(N2)C)C=C1>C=O.C(=O)O>ClC=1C(=CC=C2N=CC(=NC12)C=1C=NN(C1C)CC1CCN(CC1)C)OC1=CC2=C(N=C(N2)C)C=C1 | 3 |
C(C=C)O.C(=O)(O)C1=CC(=C(OCCC(=O)O)C=C1[N+](=O)[O-])OC>O.C1(=CC=C(C=C1)S(=O)(=O)O)C>C(=O)(O)C1=CC(=C(OCCC(=O)O)C=C1[N+](=O)[O-])OC.CC=C | 3 |
[Br:1][C:2]1[CH:22]=[CH:21][C:5]2[CH2:6][CH:7]([CH3:20])[NH:8][N:9]=[C:10]([C:11]3[CH:16]=[CH:15][C:14]([N+:17]([O-:19])=[O:18])=[CH:13][CH:12]=3)[C:4]=2[CH:3]=1.[O-:23][C:24]#[N:25].[K+]>C(O)(=O)C>[Br:1][C:2]1[CH:22]=[CH:21][C:5]2[CH2:6][CH:7]([CH3:20])[N:8]([C:24](=[O:23])[NH2:25])[N:9]=[C:10]([C:11]3[CH:12]=[CH:13][... | 1 |
C(C#C)(=O)OC.ClCCN(C1=CC=C(C=C1)O)CCCl>C1CCCO1.[OH-].[Na+].N12CCN(CC1)CC2>ClCCN(C1=CC=C(O/C=C/C(=O)OC)C=C1)CCCl | 3 |
CS(=O)(=O)Cl.OCCCCOC=1C=CC2=C(NC(NCC2)=O)N1>ClCCl.CCN(CC)CC>CS(=O)(=O)OCCCCOC=1C=CC2=C(NC(NCC2)=O)N1 | 3 |
C([N:8]1[CH2:13][CH2:12][CH:11]([CH3:14])[CH:10]([N:15]([CH3:26])[C:16]2[C:17]3[CH2:24][C:23](=[O:25])[NH:22][C:18]=3[N:19]=[CH:20][N:21]=2)[CH2:9]1)C1C=CC=CC=1.C(O)(C(F)(F)F)=O>CO.[OH-].[Pd+2].[OH-]>[CH3:26][N:15]([CH:10]1[CH:11]([CH3:14])[CH2:12][CH2:13][NH:8][CH2:9]1)[C:16]1[C:17]2[CH2:24][C:23](=[O:25])[NH:22][C:18... | 2 |
CC1(CC(CO1)O)C>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>CC1(CC(CO1)=O)C | 3 |
C(CCCC)N.C(C1=CC=CC=C1)(C1=CC=CC=C1)OC(C1=C(C=CC=C1)N(C1=CC=C(C=C1)CC1OC1)C(C(=O)OCC1=CC=CC=C1)=O)=O>C(C)(C)N(C(C)C)CC.CC(C)(C)O>C(C1=CC=CC=C1)(C1=CC=CC=C1)OC(C1=C(C=CC=C1)N(C1=CC=C(C=C1)CC(CNCCCCC)O)C(C(=O)OCC1=CC=CC=C1)=O)=O | 3 |
[C:1]([C:5]1[CH:41]=[CH:40][C:8]([C:9]([NH:11][C:12]2[CH:17]=[CH:16][CH:15]=[C:14]([C:18]3[CH:19]=[N:20][C:21]([O:37]C)=[C:22]([NH:24][C:25]4[N:26]=[N:27][C:28]([N:31]5[CH2:36][CH2:35][O:34][CH2:33][CH2:32]5)=[CH:29][CH:30]=4)[CH:23]=3)[C:13]=2[CH3:39])=[O:10])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].O1CCOCC1.Cl.[OH-]... | 1 |
[CH3:1][N:2]([CH3:27])[NH:3][CH2:4][CH2:5][CH2:6][CH2:7][C@@H:8]([C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[NH:9][C:10]([O:12][CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)=[O:11].[OH:28]O>CO>[CH3:27][N:2]([CH3:1])[NH:3][CH2:4][CH2:5][CH2:6][CH2:7][C@@H:8]([C:20]([O:22][C:23]([CH3:24])([CH3:26])[... | 1 |
Cl.N[C@H](C(=O)N1[C@@H](C[C@H](C1)O)C(=O)N[C@@H](C)C1=CC=C(C=C1)C1=C(N=CS1)C)C(C)(C)C.C(C)OC(=O)C1=CC=C(C=C1)C1=CC=C(OCCOCC(=O)O)C=C1>ClCCl.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>O[C@@H]1C[C@H](N(C1)C([C@H](C(C)(C)C)NC(=O)COCCOC1=CC=C(C=C1)C1=CC=C(C(=O)OCC)C=C1)=O)C(NCC1=CC=C(C=C1)C1=C(N... | 3 |
BrC=1C=C(C=C(C1)Cl)CO>>BrC=1C=C(CBr)C=C(C1)Cl | 5 |
[CH2:1]([N:3]([CH2:35][CH3:36])[CH2:4][CH2:5][NH:6][C:7](=[O:34])/[CH:8]=[CH:9]/[C@@H:10]([NH:18][C:19]([NH:21][C:22]1[CH:27]=[CH:26][C:25]([C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)=[CH:24][CH:23]=1)=[O:20])[CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[CH3:2].CNCCN>>[N:3]1([CH2:4][CH2:5][NH:6][C:7](=[O:... | 1 |
ClC=1C(=CC(=C(C1)C1=CC(=NC=C1C(=O)OC)C)OC)S(=O)(=O)C>O.C1CCCO1.CO[H].[OH-].[Li+]>ClC=1C(=CC(=C(C1)C1=CC(=NC=C1C(=O)O)C)OC)S(=O)(=O)C | 3 |
NC1=CC=CC=C1.S1C(=S)NC(=O)C1.CC(CC)(C)C=1C=C(C=CC1O)C1=CC(=CC=C1)C=O>C1(=CC=CC=C1)C.C(C)(=O)O>CC(CC)(C)C=1C=C(C=CC1O)C1=C(C=CC=C1)C=C1C(NC(S1)=S)=O | 3 |
C(C)(C)(C)OC(=O)N1C[C@H]([C@H](CC1)NC(=O)OCC1=CC=CC=C1)N>>C(C1=CC=CC=C1)OC(=O)N[C@@H]1[C@@H](CN(CC1)C(=O)OC(C)(C)C)N(C)C | 5 |
C(C1=CC=CC=C1)O[C@H]1[C@]2(O[C@@H]([C@@H]([C@@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)COCC1=CC=CC=C1)OCC1=CC3=C(C(=NO3)CC3=CC=C(C=C3)CC)C=C12>>C(C)C1=CC=C(C=C1)CC1=NOC2=C1C=C1C(=C2)CO[C@]12O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO | 5 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.Cl.BrC=1C=C2C(=C(N=NC2=CC1OC)C(=O)N)NC1=C(C=C(C=C1)C)F>O.C(CCC)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+].COC1=C(C(=CC=C1)OC)C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1>C(N)(=O)C=1N=... | 3 |
[N+](=O)([O-])C1=C(C#N)C=CC(=C1)C(CC)=O>O.S(O)(O)(=O)=O.C(C)(=O)O>[N+](=O)([O-])C1=C(C(=O)O)C=CC(=C1)C(CC)=O | 3 |
CNC1=CC=C(C=C1)[N+](=O)[O-]>>CN(CC1=CC=NC=C1)C1=CC=C(C=C1)[N+](=O)[O-] | 5 |
[Na+].FC=1C=C(CN(C(=O)C=2C(=C(N(N2)C2=CC=C(C=C2)F)CCC(CC(CC(=O)[O-])O)O)C(C)C)C)C=CC1>>FC=1C=C(CN(C(=O)C2=NN(C(=C2C(C)C)CCC2OC(CC(C2)O)=O)C2=CC=C(C=C2)F)C)C=CC1 | 5 |
Cl[C:2]1[C:3]2[CH:10]([CH3:11])[CH2:9][N:8](CC3C=CC(OC)=CC=3)[C:4]=2[N:5]=[CH:6][N:7]=1.[C:21]([N:28]1[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]1)([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22].C(O[K])(C)(C)C.C(OCC)(=O)C>CN1C(=O)CCC1>[C:24]([O:23][C:21]([N:28]1[CH2:33][CH2:32][N:31]([C:2]2[C:3]3[CH:10]([CH3:11])[CH2:9][... | 1 |
Br[CH2:2][C:3]1[C:8]([Cl:9])=[CH:7][CH:6]=[CH:5][C:4]=1[N:10]1[C:14](=[O:15])[N:13]([CH3:16])[N:12]=[N:11]1.[CH3:17][C:18]1[CH:23]=[CH:22][C:21]([N:24]2[CH:28]=[CH:27][C:26]([OH:29])=[N:25]2)=[CH:20][CH:19]=1.C(=O)([O-])[O-].[K+].[K+].C(#N)C>O>[CH3:17][C:18]1[CH:19]=[CH:20][C:21]([N:24]2[CH:28]=[CH:27][C:26]([O:29][CH2... | 2 |
C(C1=CC=CC=C1)Br.COC(=O)C=1N=C(N(C(C1O)=O)C)SC>>COC(=O)C=1N=C(N(C(C1OCC1=CC=CC=C1)=O)C)SC | 5 |
C[Mg]Cl.O1CC(C1)=CC(=O)OCC>[Cu]I.C1CCCO1.Cl[Si](C)(C)C>CC1(COC1)CC(=O)OCC | 3 |
[CH3:1][N:2]1[CH:6]=[CH:5][C:4]([NH2:7])=[N:3]1.[CH3:8][C:9](=O)[CH2:10][CH2:11][C:12](=O)[CH3:13].C1(C)C=CC(S(O)(=O)=O)=CC=1.O>C1(C)C=CC=CC=1.C(Cl)Cl>[CH3:13][C:12]1[N:7]([C:4]2[CH:5]=[CH:6][N:2]([CH3:1])[N:3]=2)[C:9]([CH3:8])=[CH:10][CH:11]=1 | 2 |
[NH2:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7](OC(=O)C(C)(C)C)[N:6]=[C:5]2[C:18]1[NH:19][CH:20]=[CH:21][CH:22]=1.[Cl:23][C:24]1[CH:25]=[C:26]([CH:30]=[CH:31][CH:32]=1)[C:27](Cl)=[O:28].C(N(CC)CC)C>C(Cl)Cl>[Cl:23][C:24]1[CH:25]=[C:26]([CH:30]=[CH:31][CH:32]=1)[C:27]([NH:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=... | 1 |
CS(=O)(=O)OCC(C)(C)C>C1CCCO1.Cl.C(CCC)[Li].CC(=O)C>OC(CS(=O)(=O)OCC(C)(C)C)(C)C | 3 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:10]=[C:11]([C@@H:14]([NH:22][C:23](=[O:30])[C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[CH2:15][C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[NH:12][CH:13]=2)=[CH:5][CH:4]=1)#[N:2].C(=O)([O-])[O-].[K+].[K+].[CH2:37](I)[CH3:38]>CN(C=O)C.O>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[... | 1 |
[C:1]1([CH:7]([NH:15][C:16]([CH2:18][C:19]2[CH:28]=[CH:27][C:26]3[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=3)[N:20]=2)=[O:17])[CH2:8][CH2:9][N:10]2[CH2:14][CH2:13][CH2:12][CH2:11]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.O.O.[C:31]([OH:36])(=[O:35])[C:32]([OH:34])=[O:33]>C(O)C>[C:31]([OH:36])(=[O:35])[C:32]([OH:34])=[O:33].[C:1... | 1 |
C(C(=O)C(F)(F)F)C(=O)C(F)(F)F.NC1=NC(=CC=C1)N>N.P(O)(O)(O)=O>FC(C1=C2C=CC(=NC2=NC(=C1)C(F)(F)F)N)(F)F | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[N:12]([C:13]3[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][C:14]=3[Cl:20])[N:11]=[C:10]([CH2:21][O:22][C:23]([CH3:28])([CH3:27])[C:24](O)=[O:25])[C:9]=2[CH3:29])=[CH:4][CH:3]=1.Cl.CN(C)CCCN=C=NCC.FC1C(O)=C(F)C(F)=C(F)C=1F.[NH2:54][CH2:55][C:56]1[CH:64]=[CH:63][C:59]([C:60]([OH:62])=[O:61]... | 1 |
CS(=O)(=O)C=1C=C(C=CC1)B(O)O.BrC1=CN(C(C=2N1C=NC2)=O)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].O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+]>CN1C(C=2N(C(=C1)C1=CC(=CC=C1)S(=O)(=O)C)C=NC2)=O | 3 |
[CH:1]12[CH2:7][CH:4]([NH:5][CH2:6]1)[CH2:3][N:2]2[C:8]1[N:13]2[CH:14]=[CH:15][N:16]=[C:12]2[CH:11]=[C:10]([C:17]2[CH:22]=[CH:21][N:20]=[C:19]([NH:23][CH:24]([C:26]3[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=3)[CH3:25])[CH:18]=2)[N:9]=1.[CH3:32][C:33](=O)[CH2:34][CH3:35].CO>C(Cl)(Cl)Cl.C(Cl)Cl>[CH:33]([N:5]1[CH2:6][C@@H:1]2... | 2 |
Br[C:2]1[CH:7]=[CH:6][C:5](/[CH:8]=[CH:9]/[S:10]([NH:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=2[S:20]([NH2:23])(=[O:22])=[O:21])(=[O:12])=[O:11])=[CH:4][CH:3]=1.[C:24]([C:28]#[C:29]B(OC(C)C)OC(C)C)([CH3:27])([CH3:26])[CH3:25].C(=O)([O-])[O-].[Na+].[Na+].O>CN(C)C=O.Cl[Pd]Cl.C1(P(C2C=CC=CC=2)[C-]2C=CC=C2)C=CC=CC=1.... | 1 |
NO.NC1=C(C#N)C=CC=N1>CO[H]>NC1=C(C(=N)NO)C=CC=N1 | 3 |
C(C)(C)(C)N=C=O.C(C1=CC=CC=C1)OC=1C=C(C(=O)NC2=NC=C(C=C2)N)C=C(C1)OCC1=CC=CC=C1>>C(C1=CC=CC=C1)OC=1C=C(C(=O)NC2=NC=C(C=C2)NC(=O)NC(C)(C)C)C=C(C1)OCC1=CC=CC=C1 | 5 |
Br[CH:2]([CH3:9])[CH2:3][CH2:4][CH2:5][C:6]([CH3:8])=[CH2:7].[CH3:10][C:11]1[CH2:16][CH2:15][C:14](=[O:17])[CH2:13][CH:12]=1>>[CH3:10][C:11]1[CH2:16][CH2:15][C@@:14]([OH:17])([C@@H:2]([CH2:3][CH2:4][CH:5]=[C:6]([CH3:8])[CH3:7])[CH3:9])[CH2:13][CH:12]=1 | 2 |
BrC=1C(=C(C(=NC1)N\C=N\O)I)C#N>C1CCCO1.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F>BrC=1C(=C(C=2N(C1)N=CN2)I)C#N | 3 |
CN(C)CCCN=C=NCC.[CH3:12][O:13][CH2:14][CH2:15][NH:16][C:17]1[C:18]([NH2:23])=[CH:19][CH:20]=[CH:21][CH:22]=1.[N:24]([C:27]1[CH:36]=[CH:35][C:30]([C:31]([O:33][CH3:34])=[O:32])=[CH:29][CH:28]=1)=[C:25]=S.C(OCC)(=O)C>O1CCCC1>[CH3:12][O:13][CH2:14][CH2:15][N:16]1[C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=2[N:23]=[C:25]1[... | 1 |
CS(=O)(=O)Cl.CC(C(=O)C1=CN(C2=NC=C(N=C21)C2=CC=C(C=C2)N2CCNCC2)COCC[Si](C)(C)C)(C)C>ClCCl.C(C)(C)N(C(C)C)CC>CS(=O)(=O)N1CCN(CC1)C1=CC=C(C=C1)C=1N=C2C(=NC1)N(C=C2C(C(C)(C)C)=O)COCC[Si](C)(C)C | 3 |
C1(=CC=CC=C1)C1N(CC(CC1)OC(F)(F)F)C(=O)OC(C)(C)C>ClCCl.Cl.O1CCOCC1>C1(=CC=CC=C1)C1NCC(CC1)OC(F)(F)F | 3 |
[CH:1]1([C:4]([NH:6][C:7]2[N:8]=[C:9]3[CH:14]=[CH:13][C:12]([O:15][C:16]4[CH:17]=[CH:18][C:19]([CH3:32])=[C:20]([NH:22][C:23]([C:25]5[N:29]([CH3:30])[N:28]=[C:27]([CH3:31])[CH:26]=5)=[O:24])[CH:21]=4)=[N:11][N:10]3[CH:33]=2)=[O:5])[CH2:3][CH2:2]1.O.[C:35]1([S:41]([OH:44])(=[O:43])=[O:42])[CH:40]=[CH:39][CH:38]=[CH:37][... | 1 |
[H-].[Na+].[CH3:3][C:4]1([CH3:11])[O:8][CH:7]([CH2:9][OH:10])[CH2:6][O:5]1.[CH2:12](Br)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.O>O1CCCC1.[Cl-].[NH4+]>[CH2:12]([O:10][CH2:9][C@@H:7]1[CH2:6][O:5][C:4]([CH3:11])([CH3:3])[O:8]1)[C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1 | 2 |
COC=1C=C2C(CC(C2=CC1OC)=O)(C)C>>COC=1C=C2C=CC(C2=CC1OC)(C)C | 5 |
OCCN1C(C2=CC=C(C=C2C1=O)[N+](=O)[O-])=O>CCO[H].[HH].[Al].[Ni]>NC=1C=C2C(N(C(C2=CC1)=O)CCO)=O | 3 |
C(C)(C)OC(=O)Cl.FC(C1=CC=C(C(=O)N2CC3(CC2)CC=2C=CC=C(C2C3)C(=O)O)C=C1)(F)F>N(C)(C)C=O.Cl.NO.CN1CCOCC1>ONC(=O)C=1C=2CC3(CN(CC3)C(C3=CC=C(C=C3)C(F)(F)F)=O)CC2C=CC1 | 3 |
C(OC([N:8]1[CH2:13][CH2:12][CH2:11][C@@H:10]([C:14]2[N:18]=[C:17]([C:19]3[CH:24]=[CH:23][C:22]([F:25])=[CH:21][CH:20]=3)[O:16][N:15]=2)[CH2:9]1)=O)(C)(C)C.[Cl:26]CCl>Cl>[ClH:26].[F:25][C:22]1[CH:23]=[CH:24][C:19]([C:17]2[O:16][N:15]=[C:14]([C@@H:10]3[CH2:11][CH2:12][CH2:13][NH:8][CH2:9]3)[N:18]=2)=[CH:20][CH:21]=1 | 2 |
[C:1]([O:5][C:6]([NH:8][C@H:9]1[CH2:14][CH2:13][CH2:12][CH2:11][C@H:10]1[C:15]([O:17]CC)=[O:16])=[O:7])([CH3:4])([CH3:3])[CH3:2].O.[OH-].[Li+]>CO.O>[C:1]([O:5][C:6]([NH:8][C@H:9]1[CH2:14][CH2:13][CH2:12][CH2:11][C@H:10]1[C:15]([OH:17])=[O:16])=[O:7])([CH3:4])([CH3:2])[CH3:3] | 1 |
ClC(=O)OCCCCCCCCCC.ClC=1N=C(C2=C(N1)N(C=C2)[C@H]2C[C@@H]([C@@](O2)(C#C)CO)OC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=C(C=C2)OC)NC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=C(C=C2)OC>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>C(OC[C@]1(O[C@H](C[C@@H]1OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=C(C=C1)OC)N1C=CC2=C1N=C(N=C2NC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=C(... | 3 |
C(C)N1C(=O)C=C(C=2CCCCC12)O>[N+](=O)(O)[O-].C(C)(=O)O>C(C)N1C(=O)C(=C(C=2CCCCC12)O)[N+](=O)[O-] | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:10]=[CH:11][C:12]=1[F:13])/[CH:5]=[CH:6]/[C:7]([OH:9])=[O:8].S(=O)(=O)(O)O.[CH3:19]O>>[CH3:19][O:8][C:7](=[O:9])/[CH:6]=[CH:5]/[C:4]1[CH:10]=[CH:11][C:12]([F:13])=[C:2]([F:1])[CH:3]=1 | 1 |
Cl.[C:2]([NH:6][CH2:7][C:8]([C:10]1[CH:15]=[CH:14][C:13]([OH:16])=[C:12]([OH:17])[CH:11]=1)=[O:9])([CH3:5])([CH3:4])[CH3:3].C[O-].[Na+].[C:21]([Cl:31])(=[O:30])[C:22]1[CH:27]=[CH:26][C:25]([O:28][CH3:29])=[CH:24][CH:23]=1>CN(C)C=O>[ClH:31].[C:2]([NH:6][CH2:7][C:8]([C:10]1[CH:15]=[CH:14][C:13]([O:16][C:21](=[O:30])[C:22... | 1 |
Br[C:2]1[CH:3]=[C:4]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH:5]=[C:6](Br)[C:7]=1[NH:8][C:9](=[O:16])[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.[CH2:24](B(O)O)[CH:25]([CH3:27])[CH3:26].O.P([O-])([O-])([O-])=O.[K+].[K+].[K+].O>C(OCC)(=O)C.ClCCl>[CH2:24]([C:2]1[CH:3]=[C:4]([C:18]2[CH:23]=[CH:22][CH:21]=[CH:... | 1 |
C(C1=CC=CC=C1)O[C@H](COCCCO[Si](C)(C)C(C)(C)C)C>C1CCCO1.Cl.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C1=CC=CC=C1)O[C@H](COCCCO)C | 3 |
[F:1][C:2]1[CH:29]=[C:28]2[C:5]([CH2:6][CH2:7][C:8]3[C:9]2=[N:10][O:11][C:12]=3[C:13]2[O:17][N:16]=[C:15]([C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)[C:14]=2[C:24]([F:27])([F:26])[F:25])=[CH:4][C:3]=1[C:30]([O:32]C)=[O:31].O.[OH-].[Li+]>C1COCC1.O>[F:1][C:2]1[CH:29]=[C:28]2[C:5]([CH2:6][CH2:7][C:8]3[C:9]2=[N:10][O:1... | 1 |
C(C(C)C)N.COC1=C(C=CC=C1)C1=NC2=CC(=CC=C2C(=N1)N1CCC(CC1)O)C>C1CCCO1.C(=O)(Cl)Cl>OC1=C(C=CC=C1)C1=NC2=CC(=CC=C2C(=N1)N1CCC(CC1)OC(NCC(C)C)=O)C | 3 |
CS(=O)(=O)OCCC=1C=NN(C1)S(=O)(=O)C.C(C)OC1=CC=C(C=C1)N1[C@@H]2CNC[C@H](C1)CC2(C)C>CC#N.[I-].[Na+].C([O-])([O-])=O.[Na+].[Na+]>C(C)OC1=CC=C(C=C1)N1[C@@H]2CN(C[C@H](C1)CC2(C)C)CCC=2C=NN(C2)S(=O)(=O)C | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]3[CH:12]=[CH:13][CH:14]=[C:10]3[C@@H:9]([CH2:15][C:16](OC)=[O:17])[S:8][C@H:7]([C:20]3[CH:25]=[CH:24][CH:23]=[C:22]([O:26][CH3:27])[C:21]=3[O:28][CH3:29])[C:6]=2[CH:30]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[OH-].[Na+]>O1CCCC1>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]3[CH:12]=[CH:13][CH:14... | 2 |
O[N:2]=[C:3]([C:11](=O)[C:12]1[CH:17]=[CH:16][N:15]=[CH:14][CH:13]=1)[C:4]([O:6][C:7]([CH3:10])([CH3:9])[CH3:8])=[O:5].[F:19][C:20]1[CH:27]=[CH:26][C:23]([CH2:24][NH2:25])=[CH:22][CH:21]=1>C(#N)C>[F:19][C:20]1[CH:27]=[CH:26][C:23]([C:24]2[NH:25][C:11]([C:12]3[CH:17]=[CH:16][N:15]=[CH:14][CH:13]=3)=[C:3]([C:4]([O:6][C:7... | 1 |
CNC(=O)C=1C=C(C(=O)OC)C=CC1>O.C1CCCO1.CO[H].Cl.O[Li].O>CNC(C=1C=C(C(=O)O)C=CC1)=O | 3 |
NC1=NC=CC(=C1)C1=C(C=2C(N(CCC2N1)C)=O)C1=CC=C(C=C1)F.FC(CC(C(=O)O)C1=CC=C(C=C1)F)F>C(C)(C)N(C(C)C)CC.CN(C(C)=O)C.C(O)([O-])=O.[Na+].C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>FC(CC(C(=O)NC1=NC=CC(=C1)C1=C(C=2C(N(CCC2N1)C)=O)C1=CC=C(C=C1)F)C1=CC=C(C=C1)F)F | 3 |
COC(C1=CC(C(=O)N(CCC)C)=CC(=C1)C=1OC=CN1)=O>C1CCCO1.[OH-].[Li+]>CN(C(=O)C=1C=C(C(=O)O)C=C(C1)C=1OC=CN1)CCC | 3 |
COC=1C=C2C=CC(=CC2=CC1)[C@@H](C(=O)O)C>>OC1=CC=C2C=CC=C(C2=C1)CC(=O)O | 5 |
C(OC([N:8]1[CH2:12][CH2:11][CH2:10][C:9]1([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[Cl:20])[CH3:13])=O)(C)(C)C>C(O)(=O)C.Cl>[ClH:20].[Cl:20][C:15]1[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=1[C:9]1([CH3:13])[CH2:10][CH2:11][CH2:12][NH:8]1 | 2 |
OC=C1C(C2=CC=CC=C2OC12CCN(CC2)C(=O)OC(C)(C)C)=O.NN(C(OC(C)(C)C)=O)CCOC>CCO[H].O1CCOCC1>Cl.COCCN1N=CC2=C1C=1C=CC=CC1OC21CCNCC1 | 3 |
[F:1][C:2]([C:5]1[N:6]=[C:7]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=2[NH:16][C:17]([O:19][CH2:20][CH:21]2[CH2:26][CH2:25][N:24](C(OC(C)(C)C)=O)[CH2:23][CH2:22]2)=[O:18])[S:8][CH:9]=1)([F:4])[CH3:3]>ClCCl>[F:4][C:2]([C:5]1[N:6]=[C:7]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=2[NH:16][C:17](=[O:18])[O:19][CH2:20][... | 2 |
CS(=O)(=O)O[C@@H]1C[C@@H](C1)NC(=O)OC(C)(C)C>N(C)(C)C=O.c1cnc[nH]1.C(C)(=O)OCC.C(=O)([O-])[O-].[Cs+].[Cs+]>N1(C=NC=C1)[C@@H]1C[C@H](C1)NC(OC(C)(C)C)=O | 3 |
[CH3:1][O:2][C:3](=[O:18])[C:4]([C:15](=O)[CH3:16])=[CH:5][C:6]1[C:11]2=[N:12][O:13][N:14]=[C:10]2[CH:9]=[CH:8][CH:7]=1.[CH:19]([O:22][C:23](=[O:28])/[CH:24]=[C:25](\[NH2:27])/[CH3:26])([CH3:21])[CH3:20]>C(O)C>[CH3:16][C:15]1[NH:27][C:25]([CH3:26])=[C:24]([C:23]([O:22][CH:19]([CH3:21])[CH3:20])=[O:28])[CH:5]([C:6]2[C:1... | 1 |
FC1C=CC=CC=1NN[C:10](=[O:18])[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[F:17].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(#N)C.C(Cl)(Cl)(Cl)[Cl:42]>>[Cl:42][C:10](=[O:18])[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[F:17] | 1 |
[CH3:1][C:2]1[C:6]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)=[C:5]([CH3:13])[N:4]([C:14]2[CH:19]=[CH:18][C:17]([CH2:20][CH2:21][NH:22][C:23]([NH:25][S:26]([C:29]3[CH:34]=[CH:33][C:32]([CH3:35])=[CH:31][CH:30]=3)(=[O:28])=[O:27])=[O:24])=[CH:16][CH:15]=2)[N:3]=1.[N-]=C=[O:38].[Cl:39][C:40]1[CH:45]=[CH:44][CH:43]=[CH:... | 2 |
CN1N=C2C(=NC=3C=CC=CC3C2=C1CC(C)C)N>>C(C(C)C)C=1N(N=C2C(=NC=3C=CC=CC3C21)NC(OCC)=O)C | 5 |
[CH2:1]([N:8]([CH2:22][C:23]1[S:24][C:25](Br)=[CH:26][CH:27]=1)[S:9]([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[C:18]([F:21])([F:20])[F:19])(=[O:11])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:29][S:30]([NH:33][C:34]1[CH:35]=[C:36](B(O)O)[CH:37]=[CH:38][CH:39]=1)(=[O:32])=[O:31].C([O-])([O-])=O.[Na+].[Na+]... | 1 |
BrC=1C=CC(=NC1)C(=O)O>>BrC=1C=CC(=NC1)C(=O)N1CCOCC1 | 5 |
BrC=1C(=NC(=NC1)C#N)C>CO[H].Cl.C(O)([O-])=O.[Na+]>BrC=1C(=NC(=NC1)C(=O)OC)C | 3 |
IC1=CC(=CC=2C=C(OC21)C)CO>>ClCC=1C=C(C2=C(C=C(O2)C)C1)I | 5 |
[NH2:1][C:2]1[C:7]([O:8][C:9]2[CH:14]=[CH:13][C:12]([F:15])=[CH:11][C:10]=2[F:16])=[CH:6][C:5](Br)=[CH:4][N:3]=1.[CH:18]1(P(C2CCCCC2)C2C=CC=CC=2C2C(OC)=CC=CC=2OC)[CH2:23]CCC[CH2:19]1.[Br-].C([Zn+])CC>O1CCCC1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[NH2:1][C:2]1[C:7]([O:8][C:9]2[CH:14]=[CH:13][C:12]([F:15])=[CH:11][C:10]=2[F:1... | 2 |
CC1=C(C=CC=C1C)O>>OC1=C(C=CC(=C1C)C)C(C)=O | 5 |
[Br:1][C:2]1[CH:3]=[C:4]([N:8]2[C:12](=[O:13])[CH:11]=[CH:10][C:9]2=[O:14])[CH:5]=[CH:6][CH:7]=1.Br[CH:16]([Si](C)(C)C)[S:17][CH2:18][Si:19]([CH3:22])([CH3:21])[CH3:20]>CN(C=O)C.C1C=CC=CC=1.[Cl-].[Na+].O>[Br:1][C:2]1[CH:3]=[C:4]([N:8]2[C:9](=[O:14])[C@H:10]3[C@@H:18]([Si:19]([CH3:22])([CH3:21])[CH3:20])[S:17][CH2:16][C... | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[O:14][C:8]3([CH2:13][CH2:12][NH:11][CH2:10][CH2:9]3)[CH2:7][C:6]=2[CH:15]=1.Cl[CH2:17][C@H:18]1[CH2:20][O:19]1.C[O-].[Na+]>C(O)C.CO>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[O:14][C:8]3([CH2:9][CH2:10][N:11]([CH2:17][C@H:18]4[CH2:20][O:19]4)[CH2:12][CH2:13]3)[CH2:7][C:6]=2[CH:15]=1 | 2 |
[NH2:1][CH2:2][CH2:3][CH2:4][C@@:5]1([C:11]([OH:13])=[O:12])[CH2:9][CH2:8][CH2:7][C@@H:6]1[SH:10].[P:14](=[O:18])([OH:17])([OH:16])[OH:15]>O>[P:14]([OH:18])([OH:17])([OH:16])=[O:15].[NH2:1][CH2:2][CH2:3][CH2:4][C@@:5]1([C:11]([OH:13])=[O:12])[CH2:9][CH2:8][CH2:7][C@@H:6]1[SH:10] | 2 |
[C:1](OCC)(OCC)(OCC)[CH2:2][CH3:3].[Cl:13][C:14]1[C:23]([NH2:24])=[C:22]([NH:25][CH2:26][C:27]2[O:31][N:30]=[C:29]([C:32]3[CH:37]=[CH:36][C:35]([F:38])=[CH:34][CH:33]=3)[CH:28]=2)[C:21]2[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=2)[N:15]=1>Cl.N1C=CC=CC=1.C1(C)C=CC=CC=1>[Cl:13][C:14]1[C:23]2[N:24]=[C:1]([CH2:2][CH3:3])[N:25]... | 1 |
IC=1SC=CC1.ClC=1C=C(C=CC1OCC1=CC(=CC=C1)F)NC1=NC=NC=C1C#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].c3c(P(c1ccccc1)c2ccccc2)cccc3.CCN(CC)CC>ClC=1C=C(C=CC1OCC1=CC(=CC=C1)F)NC1=NC=NC=C1C#CC=1SC=CC1 | 3 |
[C:1]1(=[O:7])[O:6][C:4](=[O:5])[CH:3]=[CH:2]1.[CH:8]1[CH2:13][CH2:12][CH:11]=[CH:10][CH:9]=1>C1(C)C=CC=CC=1>[C:8]12[CH2:13][CH2:12][CH:11]([CH2:10][CH2:9]1)[CH:2]1[C:1]([O:6][C:4](=[O:5])[C:3]=21)=[O:7] | 1 |
ClC1=NC=CC=C1.N[C@@H]1[C@H]([C@@H](N(C2=CC=CC=C12)C(C)=O)C)C>>C[C@@H]1N(C2=CC=CC=C2[C@@H]([C@H]1C)NC1=NC=CC=C1)C(C)=O | 5 |
Cl.CN.NC=1C=2N(C=CN1)C(=NC2C2=CC(=CC=C2)OCC2=CC=CC=C2)[C@@H]2CC[C@H](CC2)C(=O)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C.ON1N=NC2=C1N=CC=C2>CNC(=O)[C@@H]1CC[C@H](CC1)C1=NC(=C2N1C=CN=C2N)C2=CC(=CC=C2)OCC2=CC=CC=C2 | 3 |
[F:1][C:2]([F:11])([F:10])[C:3]1[N:8]=[CH:7][N:6]=[C:5]([NH2:9])[CH:4]=1.Br[C:13]1[CH:18]=[C:17]([CH3:19])[CH:16]=[C:15]([C:20]2[S:24][CH:23]=[N:22][CH:21]=2)[N:14]=1.CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.C(=O)([O-])[O-].[Cs+].[Cs+]>O1CCOCC1.C(OCC)(=O)C.C(=O)(O)[O-].[Na+... | 2 |
CCCCCCCCCCCCCCCC(=O)Cl>>CCCCCCCCCCCCCCC | 5 |
C(C)(C)(C)OC(=O)N1CC(CCC1)C(=O)O.ONC(C1=CC=C(C=C1)OC)=N>O1CCOCC1.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>C(C)(C)(C)OC(=O)N1CC(CCC1)C1=NC(=NO1)C1=CC=C(C=C1)OC | 3 |
C(=O)=O.FC1=C(C=C(C=C1)OCC(=C)C)F>C1CCCO1.C1CCCCC1.C(C)(CC)[Li]>FC1=C(C(=O)O)C(=CC=C1F)OCC(=C)C | 3 |
[C:1]([O:5][C:6](=[O:15])[NH:7][C:8]1[CH:13]=[CH:12][N:11]=[CH:10][C:9]=1[NH2:14])([CH3:4])([CH3:3])[CH3:2].[CH:16](=O)[CH3:17].[BH4-].[Na+].C(O)(=O)CC(CC(O)=O)(C(O)=O)O>C(O)C.ClCCl.O>[C:1]([O:5][C:6](=[O:15])[NH:7][C:8]1[CH:13]=[CH:12][N:11]=[CH:10][C:9]=1[NH:14][CH2:16][CH3:17])([CH3:4])([CH3:2])[CH3:3] | 2 |
C(C=C)OC1=CC=C(C=C1)C1=CC=CC=C1>CN(C1=CC=CC=C1)C>C(C=C)C=1C=C(C=CC1O)C1=CC=CC=C1 | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([N:8]2[C:12]([CH2:13][NH:14][C:15](=[O:30])[CH:16]([C:18]3[CH:19]=[N:20][C:21]([N:24]([CH2:26][CH2:27][O:28]C)[CH3:25])=[CH:22][CH:23]=3)[CH3:17])=[CH:11][C:10]([C:31]([F:34])([F:33])[F:32])=[N:9]2)[CH:5]=[CH:6][CH:7]=1.B(Br)(Br)Br.C([O-])(O)=O.[Na+]>ClCCl.O>[Cl:1][C:2]1[CH:3]=[C:4]([N:8]2[C:12... | 2 |
Cl[C:2]1[CH:7]=[CH:6][C:5]([Cl:8])=[CH:4][CH:3]=1.[Cl:9][C:10]1(Cl)[C:14]([Cl:15])=[C:13]([Cl:16])[C:12]([Cl:17])=[C:11]1[Cl:18].[Cl-:20].[Al+3].[Cl-].[Cl-].Cl>ClC(Cl)=C(Cl)Cl.O>[Cl:20][C:3]1[CH:4]=[C:5]([Cl:8])[CH:6]=[CH:7][C:2]=1[C:14]1([Cl:15])[C:10]([Cl:9])=[C:11]([Cl:18])[C:12]([Cl:17])=[C:13]1[Cl:16] | 1 |
COC1=CN=C(C=2CCN(C(C12)=O)CC1=CC=C(C=C1)OC)C(=O)N(C)C>>COC=1C=[N+](C(=C2CCN(C(C12)=O)CC1=CC=C(C=C1)OC)C(=O)N(C)C)[O-] | 5 |
CI.N1C(=S)NC(=O)CC1=O>Cl.[OH-].[K+]>OC1=CC(N=C(N1)SC)=O | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C1=CC(NC=2N1N=CC2C(=O)O)=O.FC(CCC/C(/N)=N/O)(F)F>N(C)(C)C=O.C(=O)(C=1NC=CN1)C=1NC=CN1.C(C)(C)N(C(C)C)CC>O=C1NC=2N(C(=C1)C1CCN(CC1)C(=O)OC(C)(C)C)N=CC2C2=NC(=NO2)CCCC(F)(F)F | 3 |
Cl.[CH:2]1[C:12]2[CH:11]=[CH:10][C:9]3[CH:13]=[CH:14][CH:15]=[CH:16][C:8]=3[C:7](=[C:17]3[CH2:22][CH2:21][N:20]([C:23](=[O:26])[CH2:24][NH2:25])[CH2:19][CH2:18]3)[C:6]=2[CH:5]=[CH:4][CH:3]=1.C(N(CC)CC)C.[N:34]1([C:40](Cl)=[O:41])[CH2:39][CH2:38][CH2:37][CH2:36][CH2:35]1>ClCCl>[CH:13]1[C:9]2[CH:10]=[CH:11][C:12]3[CH:2]=... | 1 |
[CH2:1]([Li])CCC.C(NC(C)C)(C)C.[CH2:13]([O:17][C:18]1[CH:41]=[CH:40][C:21]([C:22]([NH:24][C:25]2[CH:30]=[CH:29][C:28]([N:31]3[CH2:35][CH2:34][CH:33]([N:36]([CH3:38])[CH3:37])[CH2:32]3)=[C:27]([F:39])[CH:26]=2)=[O:23])=[C:20]([CH3:42])[CH:19]=1)[CH2:14][CH2:15][CH3:16].Cl>C1COCC1.CN(C=O)C>[CH2:13]([O:17][C:18]1[CH:19]=[... | 1 |
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