smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
NNC(=S)NN.N1=CC=CC2=CC(=CC=C12)[C@@H](C(=O)O)C>O.O=S(=O)(O)C.S1(=O)(=O)CCCC1>SC=1N(C(=NN1)[C@@H](C)C=1C=C2C=CC=NC2=CC1)N | 3 |
[CH2:1]=[C:2]1[O:6][C:4](=[O:5])[CH2:3]1.C(N[CH2:10][CH2:11][OH:12])C.[C:13](#[N:15])[CH3:14]>>[CH2:13]([N:15]([CH:11]([OH:12])[CH3:10])[C:4](=[O:5])[CH2:3][C:2](=[O:6])[CH3:1])[CH3:14] | 1 |
C(C)(C)(C)OC(=O)N[C@H](C(=O)N1[C@@H](C[C@H](C1)O)C(=O)OC)[C@@H](CCCC(C=C)C)C>O.C1CCCO1.CO[H].[OH-].[Li+]>C(C)(C)(C)OC(=O)N[C@H](C(=O)N1[C@@H](C[C@H](C1)O)C(=O)O)[C@@H](CCCC(C=C)C)C | 3 |
C(C=C)(=O)OC.C1(CCCCC1)NC1=NC=CC2=C1C(=NN2CC2=CC=C(C=C2)OC)I>N(C)(C)C=O.O.CCN(CC)CC.C(C)(=O)OCC.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.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]>COC(C=CC1=NN(C2=C1C(=NC=C2)NC2CCCCC2)CC2=CC=C(C=C2)OC)=O | 3 |
CC1=NNC2=C(C=C(C=C12)C(F)(F)F)C(C)OCC1(CCNCC1)C1=CC=CC=C1>>CC1=NNC2=C(C=C(C=C12)C(F)(F)F)C(C)OCC1(CCN(CC1)C)C1=CC=CC=C1 | 5 |
COC1=CC=C2C(C(COC2=C1)C1=CC=C(C=C1)OC)=NO>C1CCCO1.C(C)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>COC1=CC2=C(NCC(CO2)C2=CC(=CC=C2)OC)C=C1 | 3 |
C[O:2][C:3](=[O:12])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([NH2:10])[C:5]=1[OH:11].[O:13]1CC[CH2:15][CH2:14]1>C([O-])(O)=O.[Na+].O>[O:13]=[C:14]1[NH:10][C:6]2[CH:7]=[CH:8][CH:9]=[C:4]([C:3]([OH:2])=[O:12])[C:5]=2[O:11][CH2:15]1 | 2 |
Cl[C:2]1[C:3]2[N:10]([CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])[CH:9]=[CH:8][C:4]=2[N:5]=[CH:6][N:7]=1.[CH3:17][C:18]1[CH:19]=[C:20]([CH:22]=[CH:23][C:24]=1[O:25][C:26]1[CH:27]=[N:28][C:29]([CH3:32])=[CH:30][CH:31]=1)[NH2:21]>C(O)(C)C.C(=O)([O-])O.[Na+]>[CH2:15]([O:14][C:12](=[O:13])[CH2:11][N:10]1[C:3]2[C:2]([NH:2... | 1 |
Cl.Cl[C:3]1[C:12]2[C:7](=[CH:8][C:9]([O:15][CH3:16])=[C:10]([O:13][CH3:14])[CH:11]=2)[N:6]=[N:5][CH:4]=1.[F:17][C:18]1[CH:24]=[C:23]([CH3:25])[C:22]([OH:26])=[CH:21][C:19]=1[NH2:20]>CC(O)CCC>[F:17][C:18]1[CH:24]=[C:23]([CH3:25])[C:22]([OH:26])=[CH:21][C:19]=1[NH:20][C:3]1[C:12]2[C:7](=[CH:8][C:9]([O:15][CH3:16])=[C:10]... | 1 |
[N@:1]1([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:3][CH:2]1[C:4]([O:6][CH3:7])=[O:5].[CH2:15]([C@H:22]([C@@H:25]([CH2:28][C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1)[CH2:26][OH:27])[CH2:23][OH:24])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1.B(F)(F)F.O(CC)CC>C(Cl)Cl>[C:11]([O:10][C:8]([NH:1][C@@H:... | 2 |
Br[CH2:2][CH:3]([C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([F:11])[CH:6]=1)[F:4].[N-:12]=[N+:13]=[N-:14].[Na+]>CS(C)=O>[N:12]([CH2:2][CH:3]([C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([F:11])[CH:6]=1)[F:4])=[N+:13]=[N-:14] | 1 |
C(C)(=O)OC(C)=O.N1C(CCCC1)C1CN(CC1)CCC1=C(C=CC=C1)N1C(CCCC1)=O>>C(C)(=O)N1C(CCCC1)C1CN(CC1)CCC1=C(C=CC=C1)N1C(CCCC1)=O | 5 |
[C:1](O)(=[O:3])[CH3:2].[C:5]([C:8]1[CH:21]=[CH:20][C:11]([O:12][CH2:13][CH2:14][N:15]2[CH:19]=[CH:18][N:17]=[CH:16]2)=[CH:10][CH:9]=1)(=[O:7])[NH2:6]>CN(C)C=O>[C:1]([NH:6][C:5]([C:8]1[CH:9]=[CH:10][C:11]([O:12][CH2:13][CH2:14][N:15]2[CH:19]=[CH:18][N:17]=[CH:16]2)=[CH:20][CH:21]=1)=[O:7])(=[O:3])[CH3:2] | 1 |
ClC1=C(C=C(C=C1C)[C@@H](C(C)C)N[S@](=O)C(C)(C)C)C>>Cl.ClC1=C(C=C(C=C1C)[C@@H](C(C)C)N)C | 5 |
C(C)(C)(C)OC(=O)N1[C@@H]2CN([C@H](C1)C2)C2=NC(=NC=1N2N=C(C1C1=CC=C(C=C1)Cl)C1=C(C=CC=C1)Cl)C>>Cl.ClC1=C(C=CC=C1)C1=NN2C(N=C(N=C2N2[C@@H]3CN[C@H](C2)C3)C)=C1C1=CC=C(C=C1)Cl | 5 |
C(C)(C)(C)OC(=O)N[C@H](C(=O)OC)C1CC2(CC2)C1>Cl.O1CCOCC1>Cl.N[C@H](C(=O)OC)C1CC2(CC2)C1 | 3 |
O.[OH-].[Li+].[O:4]=[C:5]1[N:14]2[C@H:9]([CH2:10][O:11][CH2:12][C@H:13]2[C:15]2[CH:20]=[C:19]([F:21])[C:18]([F:22])=[C:17]([F:23])[CH:16]=2)[CH2:8][CH2:7][CH:6]1P(=O)(OCC)OCC.[CH3:32][O:33][C:34]1[CH:35]=[C:36]([CH:39]=[CH:40][C:41]=1[N:42]1[CH:46]=[C:45]([CH3:47])[N:44]=[CH:43]1)[CH:37]=O.C(OCC)(=O)C>O1CCCC1.C(O)C.O>[... | 1 |
Br[C:2]1[CH:7]=[CH:6][C:5]([S:8]([CH2:11][CH2:12][CH3:13])(=[O:10])=[O:9])=[CH:4][CH:3]=1.[CH3:14][C@@H:15]1[CH2:19][CH2:18][CH2:17][N:16]1[CH2:20][CH2:21][C:22]1[CH:27]=[CH:26][C:25](B(O)O)=[CH:24][CH:23]=1>>[CH3:14][C@@H:15]1[CH2:19][CH2:18][CH2:17][N:16]1[CH2:20][CH2:21][C:22]1[CH:27]=[CH:26][C:25]([C:2]2[CH:7]=[CH:... | 2 |
C([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[CH2:19][CH2:18][N:17]([C:20]3[CH:21]=[C:22]([O:30][CH3:31])[CH:23]=[C:24]4[C:29]=3[N:28]=[CH:27][CH:26]=[CH:25]4)[CH2:16][CH2:15]2)[CH2:10][CH2:9]1)C1C=CC=CC=1.C(OC(Cl)=O)=C>C(Cl)Cl>[CH3:31][O:30][C:22]1[CH:23]=[C:24]2[C:29](=[C:20]([N:17]3[CH2:16][CH2:15][N:14]([CH:11]4[CH2:12][... | 1 |
[OH-].[Na+].[Cl:3][CH2:4][CH2:5][CH2:6][CH:7]([CH:12]1[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1)[C:8]([O:10]C)=[O:9].CO.O>C1COCC1.C(OCC)C>[Cl:3][CH2:4][CH2:5][CH2:6][CH:7]([CH:12]1[CH2:17][CH2:16][CH2:15][CH2:14][CH2:13]1)[C:8]([OH:10])=[O:9] | 1 |
[CH2:1]([C:3]1[N:13]([CH2:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=3[C:27]([C:29]([O:31]C)=[O:30])=[O:28])=[CH:17][CH:16]=2)[C:6]2=[N:7][C:8]([CH3:12])=[CH:9][C:10]([CH3:11])=[C:5]2[N:4]=1)[CH3:2].O.[OH-].[Li+]>>[CH2:1]([C:3]1[N:13]([CH2:14][C:15]2[CH:20]=[CH:19][C:18]([C:21]3[CH:26]=... | 1 |
Cl.Cl[C:3]1[C:12]2[C:7](=[CH:8][C:9]([Cl:13])=[CH:10][CH:11]=2)[N:6]=[N:5][CH:4]=1.[CH3:14][O:15][C:16]1[CH:21]=[C:20]([C:22]([F:25])([F:24])[F:23])[CH:19]=[CH:18][C:17]=1B(O)O.C(=O)([O-])[O-].[K+].[K+].O1CCOCC1>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=C... | 1 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[S:9][C:10]3[CH:16]=[C:15]([O:17][CH2:18][CH2:19][CH2:20][F:21])[CH:14]=[CH:13][C:11]=3[CH:12]=2)[CH:5]=[CH:4][N:3]=1.CO.[CH3:24][NH:25][CH3:26]>>[CH3:24][N:25]([C:2]1[N:7]=[C:6]([C:8]2[S:9][C:10]3[CH:16]=[C:15]([O:17][CH2:18][CH2:19][CH2:20][F:21])[CH:14]=[CH:13][C:11]=3[CH:12]=2)[CH:5]=[CH:4... | 1 |
[CH3:1][NH:2][C@@H:3]1[CH2:7][CH2:6][N:5]([C:8]2[C:9]3[CH:16]=[CH:15][N:14]([CH2:17][O:18][CH2:19][CH2:20][Si:21]([CH3:24])([CH3:23])[CH3:22])[C:10]=3[N:11]=[CH:12][N:13]=2)[CH2:4]1.F[C:26]1[CH:31]=[CH:30][C:29]([S:32]([CH3:35])(=[O:34])=[O:33])=[CH:28][CH:27]=1.C([O-])([O-])=O.[K+].[K+].O>CN(C=O)C>[CH3:1][N:2]([C:26]1... | 1 |
[CH2:1]([N:5]1[C:9](=[O:10])[C:8]2=[CH:11][CH:12]=[CH:13][CH:14]=[C:7]2[C:6]1=[O:15])[CH2:2][C:3]#[CH:4].[N:16]([CH2:19][O:20][C:21](=[O:26])[C:22]([CH3:25])([CH3:24])[CH3:23])=[N+:17]=[N-:18].O=C1O[C@H]([C@H](CO)O)C([O-])=C1O.[Na+].N>[O-]S([O-])(=O)=O.[Cu+2].O.C(O)(C)(C)C>[O:15]=[C:6]1[C:7]2[C:8](=[CH:11][CH:12]=[CH:1... | 1 |
C(CCCCCCCCCCCCCCC)(=O)C1=C(C=CC=C1)C=1C(=CC=CC1)C(=O)OC>C1(=CC=CC=C1)C.[H-].[Na+]>C(CCCCCCCCCCCCC)C1C(C2=C(C3=C(C1=O)C=CC=C3)C=CC=C2)=O | 3 |
[H-].[Na+].[F:3][C:4]([F:18])([F:17])[C:5]1[CH:10]=[CH:9][N:8]=[C:7]([C:11]2[NH:12][O:13][C:14](=[O:16])[N:15]=2)[CH:6]=1.Cl[CH2:20][O:21][C:22](=[O:31])[C:23]1[CH:28]=[CH:27][C:26]([F:29])=[C:25]([F:30])[CH:24]=1.[Cl-].[NH4+]>CN(C)C=O>[F:30][C:25]1[CH:24]=[C:23]([CH:28]=[CH:27][C:26]=1[F:29])[C:22]([O:21][CH2:20][N:15... | 1 |
[C:1]([O:4][CH2:5][C:6]1[CH:11]=[C:10]([C:12]([O:14][CH3:15])=[O:13])[CH:9]=[C:8]([CH:16]=O)[N:7]=1)(=[O:3])[CH3:2].[CH2:18]([O:25][C:26]1[C:27]([CH2:34][CH2:35][NH2:36])=[N:28][C:29]([O:32][CH3:33])=[CH:30][CH:31]=1)[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1>>[C:1]([O:4][CH2:5][C:6]1[CH:11]=[C:10]([C:12]([O:14][CH... | 2 |
C(C)OC(=C)[Sn](CCCC)(CCCC)CCCC.BrC=1C=C(C(=NC1)C1=CC=CC=C1)[N+](=O)[O-]>[Cu]I.Cl.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.[F-].[K+].CC1=C([P](C2=C(C)C=CC=C2)([Pd]([P](C3=C(C)C=CC=C3)(C4=C(C)C=CC=C4)C(C=CC=C5)=C5C)(Cl)Cl)C6=C(C)C=CC=C6)C=CC=C1>[N+](=O)([O-])C=1C=C(C=NC1C1=CC=CC=C1)C(C)=O | 3 |
FC([C@H](C[C@@H](CO)NC(OCC1=CC=CC=C1)=O)C)(F)F>>N[C@H](CO)C[C@@H](C(F)(F)F)C | 5 |
OC(C(=O)O[C@@H]1CC[C@H](CC1)N(C)CCNC(=O)OC(C)(C)C)(C=1SC=CC1)C=1SC=CC1>>OC(C(=O)O[C@@H]1CC[C@H](CC1)N(C)CCN)(C=1SC=CC1)C=1SC=CC1 | 5 |
BrCCCBr.C(C)(C)(C)OC(=O)N1C=CC2=CC(=CC=C12)OCC1=CC=CC=C1>CC(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>BrCCCOC=1C=C2C=CN(C2=CC1)C(=O)OC(C)(C)C | 3 |
CN([C@@H]1CNCC1)C.FC=1C=C(N[C@H](C)C2=CC(=CN3C2=NC(=CC3=O)N3CCOCC3)C(=O)O)C=C(C1)F>C1CCCO1.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>FC=1C=C(N[C@H](C)C2=CC(=CN3C2=NC(=CC3=O)N3CCOCC3)C(=O)N3C[C@H](CC3)N(C)C)C=C(C1)F | 3 |
C1(C=2C(C(N1CC[C@H](C(=O)Cl)Cl)=O)=CC=CC2)=O>O.O1CCOCC1>C1(C=2C(C(N1CC[C@H](C(=O)O)Cl)=O)=CC=CC2)=O | 3 |
FC(C(C)(C)O)(F)F.ClC=1C=C(C=NC1F)OCC1=CC(=C(C(=O)NS(=O)(=O)C)C=C1F)F>CS(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC=1C=C(C=NC1OC(C(F)(F)F)(C)C)OCC1=CC(=C(C(=O)NS(=O)(=O)C)C=C1F)F | 3 |
FC=1C=NC2=CC=C(N=C2C1N1CCC2(C[C@H]([C@H](C2)NC(OC(C)(C)C)=O)O)CC1)OC>>N[C@@H]1[C@@H](CC2(C1)CCN(CC2)C2=C(C=NC1=CC=C(N=C21)OC)F)O | 5 |
IC1=CC=C(C=C1)OC(F)(F)F.C1(CCC1)N1CCN(CCC1)C(=O)N1CC(C1)O>>C1(CCC1)N1CCN(CCC1)C(=O)N1CC(C1)OC1=CC=C(C=C1)OC(F)(F)F | 5 |
OC1=NN(C=C1C=O)C1=CC=CC=C1.OCC1=CC=C(OCC=2N=C(OC2C)C=2C=C(C(=O)OC)C=CC2)C=C1>C1CCCO1.C(CCC)P(CCCC)CCCC.C1CCN(CC1)C(=O)N=NC(=O)N2CCCCC2>C(=O)C=1C(=NN(C1)C1=CC=CC=C1)OCC1=CC=C(OCC=2N=C(OC2C)C=2C=C(C(=O)OC)C=CC2)C=C1 | 3 |
[CH2:1]([O:8][C@H:9]1[CH2:14][C@H:13]2[CH2:15][C@@H:10]1[CH2:11][C@@H:12]2[OH:16])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cr](Cl)([O-])(=O)=O.[NH+]1C=CC=CC=1>ClCCl>[CH2:1]([O:8][C@H:9]1[CH2:14][C@H:13]2[CH2:15][C@@H:10]1[CH2:11][C:12]2=[O:16])[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
CS([O:5][CH2:6][CH2:7][N:8]1[C:13](=[O:14])[CH:12]=[CH:11][C:10]([CH:15]([C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)=[N:9]1)(=O)=O.O[C:29]1[CH:30]=[C:31]([CH:41]=[CH:42][CH:43]=1)[O:32][CH2:33][CH2:34][CH2:35][C:36]([O:38][CH2:39][CH3:40])=[O:37].C([O-])([O-])=O.[K+].[... | 1 |
C(C)(C)OC1=NN(C(=C1)CCC(=O)OCC)CC1=C(C=C(C=C1)C(F)(F)F)C>C1(=CC=CC=C1)C.C1CCCO1.CC(C)C[AlH]CC(C)C>C(C)(C)OC1=NN(C(=C1)CCCO)CC1=C(C=C(C=C1)C(F)(F)F)C | 3 |
COC(=O)C=1C=C2C=C(NC2=CC1)C(=O)O>>C(N)(=O)C=1NC2=CC=C(C=C2C1)C(=O)OC | 5 |
N[C@@H]1CC[C@H](CC1)C=1C=C(C(=O)OCC)C=CC1.ClC=1N=C(NC1CC)C(=O)O>CCN(CC)CC.Cl.C(C)N=C=NCCCN(C)C.OC1=CC=CC=2NN=NC21.CC(=O)N(C)C.ClCCl.FC(C(=O)O)(F)F.O>ClC=1N=C(NC1CC)C(=O)N[C@@H]1CC[C@H](CC1)C=1C=C(C(=O)OCC)C=CC1 | 3 |
C1(CCC1)N1C2=C(OCC1)C(=CC(=C2)C2=NC(=NC=C2F)NC2=NC=1CCN(CC1C=C2)C(C(C)(C)C)=O)F>CCO[H].Cl>C1(CCC1)N1C2=C(OCC1)C(=CC(=C2)C2=NC(=NC=C2F)NC2=NC=1CCNCC1C=C2)F | 3 |
P(=O)(O)([O-])[O-].[Na+].[Na+].P(=O)(O)(O)[O-].[Na+].C(CCC)OP(=O)(OCCCC)C1=C(SC(=C1)[Sn](CCCC)(CCCC)CCCC)[Sn](CCCC)(CCCC)CCCC>>C(CCC)OP(=O)=C1CSC(=C1)[Sn](CCCC)(CCCC)CCCC | 5 |
C([O:4][CH2:5][C:6]1[CH:7]=[C:8]([NH:13][C:14]([C:16]2[CH:20]=[CH:19][O:18][C:17]=2[CH3:21])=[O:15])[CH:9]=[CH:10][C:11]=1[Cl:12])(=O)C.[OH-].[K+]>O>[Cl:12][C:11]1[CH:10]=[CH:9][C:8]([NH:13][C:14]([C:16]2[CH:20]=[CH:19][O:18][C:17]=2[CH3:21])=[O:15])=[CH:7][C:6]=1[CH2:5][OH:4] | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.N1C(CCCC1)=O>>C(=O)(OC(C)(C)C)N1C(CCCC1)=O | 5 |
[CH2:1]([Mg]Br)[CH3:2].[CH2:5]([N:12]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH2:13][C:14]([O:16]CC)=O)[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.[Cl-].[NH4+]>C1COCC1.CC([O-])C.CC([O-])C.CC([O-])C.CC([O-])C.[Ti+4]>[CH2:5]([N:12]([CH2:13][C:14]1([OH:16])[CH2:2][CH2:1]1)[C:19]1[CH:20]=[CH:21][CH:22]=[CH:23][CH:2... | 2 |
[SH:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=1.[C:11]12([C:21]3[CH:22]=[C:23]([CH:27]=[CH:28][C:29]=3[O:30][CH2:31][O:32][CH2:33][CH2:34][O:35][CH3:36])[C:24](Cl)=[O:25])[CH2:20][CH:15]3[CH2:16][CH:17]([CH2:19][CH:13]([CH2:14]3)[CH2:12]1)[CH2:18]2>N1C=CC=CC=1>[C:11]12([C:21]3[CH:22]=[C:23]([CH:27]=... | 1 |
[C:1]1([C:7]2[C:8]3[CH:15]=[CH:14][C:13]([O:16][CH3:17])=[CH:12][C:9]=3[S:10][CH:11]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:18](Cl)(=[O:25])[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1>>[C:18]([C:11]1[S:10][C:9]2[CH:12]=[C:13]([O:16][CH3:17])[CH:14]=[CH:15][C:8]=2[C:7]=1[C:1]1[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1)(=[O:... | 1 |
BrC1=C(C=C(C=C1)Cl)C(C)N>>ClC=1C=C2C(NC(C2=CC1)=O)C | 5 |
F[C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[C:4]([CH3:11])[CH:3]=1.[NH:12]1[CH:16]=[N:15][CH:14]=[N:13]1.C(=O)([O-])[O-].[K+].[K+].O>CS(C)=O>[CH3:11][C:4]1[CH:3]=[C:2]([N:12]2[CH:16]=[N:15][CH:14]=[N:13]2)[CH:7]=[CH:6][C:5]=1[N+:8]([O-:10])=[O:9] | 1 |
CC1=NC2=C(N1C=CC)C=CC=1C([C@@H]([C@H](OC12)C1=CC=CC=C1)OC(C(C)(C)C)=O)=O>>O[C@H]1[C@@H]([C@H](OC2=C1C=CC=1N(C(=NC12)C)C=CC)C1=CC=CC=C1)OC(C(C)(C)C)=O | 5 |
FC1=CC=C2C(=N1)N(C=C2)C>ClCCl.BrN1C(CCC1=O)=O>BrC1=CN(C2=NC(=CC=C21)F)C | 3 |
BrC1=CN=C(C2=NC=CN=C21)Cl.N[C@@H]1CN(C[C@H]1CO)C(=O)OC(C)(C)C>CS(=O)C.C(C)(C)N(C(C)C)CC>BrC1=CN=C(C2=NC=CN=C21)N[C@@H]2CN(C[C@H]2CO)C(=O)OC(C)(C)C | 3 |
[Cl:1][C:2]1[CH:25]=[CH:24][C:5]([C:6]([N:8]2[C:16]3[C:11](=[CH:12][C:13]([O:17][CH3:18])=[CH:14][CH:15]=3)[C:10]([CH2:19][C:20](O)=[O:21])=[C:9]2[CH3:23])=[O:7])=[CH:4][CH:3]=1.C(N(CC)CC)C.C(Cl)(=O)OCC.[NH2:39][OH:40]>C(Cl)(Cl)Cl.O>[CH3:23][C:9]1[N:8]([C:6]([C:5]2[CH:4]=[CH:3][C:2]([Cl:1])=[CH:25][CH:24]=2)=[O:7])[C:1... | 1 |
Br[C:2]1[CH:7]=[CH:6][C:5]([CH:8]([N:12]2[CH2:26][CH2:25][C:15]3([O:20][CH2:19][C:18](=[O:21])[N:17]([CH:22]4[CH2:24][CH2:23]4)[CH2:16]3)[CH2:14][CH2:13]2)[C:9]([NH2:11])=[O:10])=[C:4]([F:27])[CH:3]=1.[F:28][C:29]1[CH:34]=[CH:33][C:32](B(O)O)=[CH:31][CH:30]=1.C(=O)([O-])[O-].[K+].[K+].O>O1CCOCC1.C1C=CC(P(C2C=CC=CC=2)[C... | 1 |
CS(=O)(=O)C=1C=C(C=CC1)B(O)O.BrC1=CC=C(S1)C1=CC(=NN1CC(=O)OCC)C(F)(F)F>>CS(=O)(=O)C=1C=C(C=CC1)C1=CC=C(S1)C1=CC(=NN1CC(=O)OCC)C(F)(F)F | 5 |
C(C)(=O)OC(C)=O.NCC=1C=CC(=C(C1)C)CN(C(C)(C1=NC=CC=C1)C)CC1=NC=C(C=C1C)Cl>ClCCl.CCN(CC)CC>ClC=1C=C(C(=NC1)CN(C(C)(C1=NC=CC=C1)C)CC1=C(C=C(CNC(C)=O)C=C1)CO)C | 3 |
C(C)OC(C(CN(C1CCOCC1)C1=NC(=NC=C1[N+](=O)[O-])Cl)C)=O>[Fe].C(C)(=O)O>ClC=1N=CC2=C(N(CC(C(N2)=O)C)C2CCOCC2)N1 | 3 |
[C:1]1([CH:9]=[CH:8][CH:7]=[C:5]([OH:6])[C:3]=1[OH:4])[OH:2].[Cl-].[Al+3].[Cl-].[Cl-].C(Cl)(Cl)Cl.[C:18](=[O:21])([O-])[O-].[Na+].[Na+]>CN(C)C=O.ClCCl>[OH:2][C:1]1[CH:9]=[CH:8][C:7]2[C:18](=[O:21])[C:1]3[C:9]([O:6][C:5]=2[C:3]=1[OH:4])=[CH:8][CH:7]=[CH:5][CH:3]=3 | 1 |
S(Cl)(Cl)=O.[NH2:5][C:6]1[CH:14]=[CH:13][CH:12]=[C:11]([CH3:15])[C:7]=1[C:8]([OH:10])=[O:9].[NH2:16][C:17]1[C:18]([CH3:23])=[CH:19][CH:20]=[CH:21][CH:22]=1>C1(C)C=CC=CC=1>[NH2:5][C:6]1[CH:14]=[CH:13][CH:12]=[C:11]([CH3:15])[C:7]=1[C:8]([OH:10])=[O:9].[NH2:5][C:6]1[CH:14]=[CH:13][CH:12]=[C:11]([CH3:15])[C:7]=1[C:8]([NH:... | 2 |
[NH2:1][C:2]1[CH:7]=[C:6]([C:8]2[N:9]=[C:10](S)[NH:11][CH:12]=2)[CH:5]=[CH:4][N:3]=1.CN(C)C=O>[Ni].C(Cl)(Cl)Cl.CO>[NH2:1][C:2]1[CH:7]=[C:6]([C:8]2[N:9]=[CH:10][NH:11][CH:12]=2)[CH:5]=[CH:4][N:3]=1 | 1 |
N1C=CC=CC=1.[FH:7].C([O:11][C:12]1[CH:13]=[C:14]([CH:32]=[CH2:33])[C:15]2[O:19][C:18]([C:20]3[CH:25]=[CH:24][C:23]([O:26]C(=O)C)=[C:22]([F:30])[CH:21]=3)=[N:17][C:16]=2[CH:31]=1)(=O)C.[Br:34]N1C(C)(C)C(=O)N(Br)C1=O>S1(CCCC1)(=O)=O.Cl>[Br:34][CH2:33][CH:32]([C:14]1[C:15]2[O:19][C:18]([C:20]3[CH:25]=[CH:24][C:23]([OH:26]... | 1 |
[Si]([O:8][CH2:9][C@@H:10]([N:14]1[C:23]2[C:18](=[CH:19][C:20]([NH:26][CH2:27][C:28]3[CH:33]=[CH:32][C:31]([CH3:34])=[CH:30][CH:29]=3)=[C:21]([O:24][CH3:25])[N:22]=2)[C:17](=[O:35])[C:16]([C:36]([O:38]CC)=[O:37])=[CH:15]1)[CH:11]([CH3:13])[CH3:12])(C(C)(C)C)(C)C.O(C)[Na].O>CO>[OH:8][CH2:9][C@@H:10]([N:14]1[C:23]2[C:18]... | 2 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.[Si](C)(C)(C(C)(C)C)O[C@@H]1CN(CC1)C[C@@H](NC)C1=CC(=CC=C1)OC>>[Si](C)(C)(C(C)(C)C)O[C@@H]1CN(CC1)C[C@H](C1=CC(=CC=C1)OC)N(C(OC(C)(C)C)=O)C | 5 |
COC=1C(=NC=C(C1)C(=C)C)[N+](=O)[O-]>O(O[H])[H].C1CCCO1.[OH-].[Na+].CSC.B>COC=1C=C(C=NC1[N+](=O)[O-])C(CO)C | 3 |
[NH:1]1[CH:5]=[N:4][CH:3]=[N:2]1.[H-].[Na+].[CH2:8]([O:10][C:11](=[O:39])[CH2:12][C:13]1[CH:14]=[C:15]([C:21]2[CH:26]=[CH:25][C:24]([C:27]([F:30])([F:29])[F:28])=[CH:23][C:22]=2[CH2:31][N:32]([C:35](=[O:38])[CH2:36]Cl)[CH2:33][CH3:34])[C:16]([O:19][CH3:20])=[CH:17][CH:18]=1)[CH3:9]>CN(C=O)C.[I-].C([N+](CCCC)(CCCC)CCCC)... | 1 |
N1C=CC=N1.C(O[C:9]([C:11]1[C:15]([CH3:16])=[C:14]([NH2:17])[N:13]([C:18]([CH3:21])([CH3:20])[CH3:19])[N:12]=1)=[O:10])C.[F:22][C:23]1[CH:31]=[CH:30][CH:29]=[CH:28][C:24]=1[C:25](Cl)=[O:26].[NH2:32][C:33]1[CH:38]=[CH:37][C:36]([CH2:39][CH2:40][C:41]#[N:42])=[CH:35][CH:34]=1>>[C:41]([CH2:40][CH2:39][C:36]1[CH:35]=[CH:34]... | 2 |
[CH3:1][O:2][C:3]1[CH:11]=[C:10]2[C:6]([CH2:7][C:8](=[O:12])[NH:9]2)=[CH:5][CH:4]=1.[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([S:20]([C:23]2[C:24]([CH2:31][CH2:32][C:33]([OH:35])=[O:34])=[C:25]([CH:29]=O)[NH:26][C:27]=2[CH3:28])(=[O:22])=[O:21])=[CH:16][CH:15]=1.N1CCCCC1>C(O)C>[Cl:13][C:14]1[CH:15]=[CH:16][C:17]([S:20]([C:23... | 2 |
[CH:1]([C:3]1[CH:4]=[C:5]([CH:9]=[C:10](Br)[CH:11]=1)[C:6]([OH:8])=[O:7])=[O:2].[Br-].[CH2:14]([Zn+])[CH2:15][CH3:16]>>[CH:1]([C:3]1[CH:4]=[C:5]([CH:9]=[C:10]([CH2:14][CH2:15][CH3:16])[CH:11]=1)[C:6]([OH:8])=[O:7])=[O:2] | 1 |
C(CCO)O.ClC1=C(C(=NN1C1OCCCC1)C)[N+](=O)[O-]>CN(C(C)=O)C.[F-].[Cs+]>CC1=NN(C(=C1[N+](=O)[O-])OCCCO)C1OCCCC1 | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CN1C(=NC(=C1)C(=O)OC)\C=C\[N+](=O)[O-]>CCO[H].[HH].[Pd]>C(C)(C)(C)OC(=O)NCCC=1N(C=C(N1)C(=O)OC)C | 3 |
C(C)(=O)N1CC2=CC=CC(=C2CC1)Cl>>C(C)(=O)N1CC2=CC=CC(=C2CC1)B1OC(C(O1)(C)C)(C)C | 5 |
[CH3:1][O:2][C:3](=[O:20])[C@H:4]([CH:17]([CH3:19])[CH3:18])[NH:5][C:6](=[O:16])[CH2:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([Cl:15])=[CH:11][CH:10]=1.C(O[ClH:26][O-])(C)(C)C.CC(C)([O-])C.[K+]>C1(C)C=CC=CC=1>[CH3:1][O:2][C:3](=[O:20])[C@H:4]([CH:17]([CH3:18])[CH3:19])[N:5]([C:6](=[O:16])[CH2:7][O:8][C:9]1[CH:10]=[CH:11][C:1... | 1 |
NC(=N)N.BrC=1C=C(C(=C(C=O)C1)F)CC>>BrC=1C=C2C=NC(=NC2=C(C1)CC)N | 5 |
CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O.[OH:23][C@@H:24]1[C@@H:30]([NH:31][C:32]([C@@H:34]([NH:39][C:40]([C:42]2[O:43][C:44]3[CH:50]=[CH:49][CH:48]=[CH:47][C:45]=3[CH:46]=2)=[O:41])[CH2:35][CH:36]([CH3:38])[CH3:37])=[O:33])[CH2:29][CH2:28][C@@H:27]([CH3:51])[N:26]([S:52]([C:55]2[CH:60]=[CH:59][CH:58]=[CH:57][N:56... | 1 |
NC1=C2C=CC(NC2=CC=C1)=O.OC(C=O)(CC1(CCOC2=CC=CC=C12)C)C(F)(F)F>>OC(C=NC1=C2C=CC(NC2=CC=C1)=O)(CC1(CCOC2=CC=CC=C12)C)C(F)(F)F | 3 |
[H-].[Na+].ClC1C2N=C(CC(F)(F)F)[N:9](Cl)C=2C=CC=1.[Cl:19][C:20]1[CH:21]=[C:22]2[C:26](=[CH:27][C:28]=1[Cl:29])[NH:25][C:24]([CH2:30][C:31]([F:34])([F:33])[F:32])=C2.[CH2:35]([O:42][C:43]1[CH:50]=[CH:49][C:46]([CH2:47]Cl)=[CH:45][CH:44]=1)[C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1.[I-].[K+].[NH4+].[Cl-]>CN(C=O)C>[CH... | 1 |
C(CC)(=O)C1CCN(CC1)C(=O)OC(C)(C)C.NC1=C(C=O)C=CC(=C1)Br>CCO[H].CC(C)(C)[O-].[Na+]>BrC1=CC=C2C=C(C(=NC2=C1)C1CCN(CC1)C(=O)OC(C)(C)C)C | 3 |
CNC(=O)C1=C(OC2=C1C=C(C(=C2)NS(=O)(=O)C)C2CC2)C2=CC=C(C=C2)F.FC(C1=C(C=CC(=C1)F)[N+](=O)[O-])F>C([O-])([O-])=O.[K+].[K+].CN(P(=O)(N(C)C)N(C)C)C>C1(CC1)C=1C(=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(=O)NC)C1)N(S(=O)(=O)C)C1=CC(=C(C=C1)[N+](=O)[O-])C(F)F | 3 |
S(N)(=O)(=O)Cl.C(C1=CC=CC=C1)C=1C=C(SC1CC1=CC=CC=C1)C(=O)C=1C(=NC=NC1)N[C@@H]1C[C@@H]([C@H](C1)O[Si](C(C)C)(C(C)C)C(C)C)CO>N(C)(C)C=O.O.CCN(CC)CC.Cl.C(O)([O-])=O.[Na+]>S(N)(OC[C@@H]1[C@H](C[C@@H](C1)NC1=NC=NC=C1C(=O)C=1SC(=C(C1)CC1=CC=CC=C1)CC1=CC=CC=C1)O)(=O)=O | 3 |
ClC1=NC=CC2=C1C=CN2C2=C(C=C(C=C2)C(F)(F)F)Cl>C(Cl)(Cl)(Cl)[H].ClCCl.ClC=1C=C(C(=O)OO)C=CC1>ClC1=[N+](C=CC2=C1C=CN2C2=C(C=C(C=C2)C(F)(F)F)Cl)[O-] | 3 |
C(C)(C)C1=NOC(=N1)N1CCC(CC1)[C@H](C)OC1=NN2C(S1)=NC(=C2)C2=CC=C(C=C2)SC>O.CC(=O)C.S(=O)(=O)(O[O-])[O-].[K+].[K+]>C(C)(C)C1=NOC(=N1)N1CCC(CC1)[C@H](C)OC1=NN2C(S1)=NC(=C2)C2=CC=C(C=C2)S(=O)(=O)C | 3 |
NC1=NC(=CC(=N1)Cl)Cl>CCO[H].C(CCC)N>NC1=NC(=CC(=N1)NCCCC)Cl | 3 |
ClC1=NC=CC=C1[N+](=O)[O-]>N>NC1=NC=CC=C1[N+](=O)[O-] | 3 |
NC(CC=1C(=NC=CC1)CCC1=NC(=NC=C1C(F)(F)F)NC1=CC=C(C=C1)C1CN(CCC1)C(=O)OC(C)(C)C)=O>>N1CC(CCC1)C1=CC=C(C=C1)NC1=NC=C(C(=N1)CCC1=NC=CC=C1CC(=O)N)C(F)(F)F | 5 |
N1CCC(CCC1)N1N=NC(=C1)CNC=1C=C2C(=C(C=NC2=C(C1)Cl)C#N)NC1=CC(=C(C=C1)F)Cl>>ClC=1C=C(C=C2C(=C(C=NC12)C#N)NC1=CC(=C(C=C1)F)Cl)NCC=1N=NN(C1)C1CCN(CCC1)C | 5 |
ClC=1N=C(C2=C(N1)SC(C2)(C=O)CN2CCN(CC2)C2CC2)N2CCOCC2.CC1(OB(OC1(C)C)C1=C2C=CNC2=CC(=C1)C#N)C>>C1(CC1)N1CCN(CC1)CC1=CC2=C(N=C(N=C2N2CCOCC2)C2=C3C=CNC3=CC(=C2)C#N)S1 | 5 |
[C:1]([C:5]1[CH:37]=[CH:36][C:8]([CH2:9][N:10]2[C:14](=[O:15])[N:13]([CH2:16][CH3:17])[C:12]([CH2:18][CH2:19][CH2:20][C:21]3[CH:26]=[CH:25][C:24](B4OC(C)(C)C(C)(C)O4)=[CH:23][CH:22]=3)=[N:11]2)=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].Br[C:39]1[N:44]=[C:43]([N+:45]([O-:47])=[O:46])[C:42]([O:48][CH3:49])=[CH:41][CH:40]=... | 2 |
CN1N=C(C=C1C)CN1N=C(C=2C(=CC=CC12)N)CC.CN1CCN(CC1)CCOC1=CC=2N(C=C1)C(=CN2)C(=O)[O-].[Li+]>CN1C(CCC1)=O.ClC1=C(C(=O)Cl)C(=CC(=C1)Cl)Cl>CN1N=C(C=C1C)CN1N=C(C2=C(C=CC=C12)NC(=O)C1=CN=C2N1C=CC(=C2)OCCN2CCN(CC2)C)CC | 3 |
CC=1C(=NC=CN1)O>>BrC=1N=C(C(=NC1)O)C | 5 |
CN1N=CC=C1C(=O)O.ClC=1C(=NC(=CN1)N)N>>NC1=C(N=CC(=N1)NC(=O)C1=CC=NN1C)Cl | 5 |
FC1=C2C(=C(C(=NC2=CC(=C1)F)N1CCN(CC1)C(=O)OC(C)(C)C)C)NC=1C=NC=C(C1)N1CCOCC1>>FC1=C2C(=C(C(=NC2=CC(=C1)F)N1CCNCC1)C)NC=1C=NC=C(C1)N1CCOCC1 | 5 |
N1C=CC2=CC(=CC=C12)OC1=NC=NC2=CC(=C(C=C12)OC)OC[C@H]1OC1>>O[C@H](COC1=C(C=C2C(=NC=NC2=C1)OC=1C=C2C=CNC2=CC1)OC)CN1CCCC1 | 5 |
C(C)(C)(C)OC(=O)N1CC(C1)CO.CC1=CC=C(C=C1)S(=O)(=O)OC1=CC(=C(C(=C1C)OCC1=CC=CC=C1)C(=O)N1CC2=CC=CC(=C2C1)O)OS(=O)(=O)C1=CC=C(C=C1)C>O.C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>C(C1=CC=CC=C1)OC1=C(C(=O)N2CC3=CC=CC(=C3C2)OCC2CN(C2)C(=O)OC(C)(C)C)C(=CC(=C1C)OS(=O)(=O)C1=CC=C(C)C=C1)OS(=O)(=O)C1=CC=C... | 3 |
[N:1]12[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([C:4]3=O)[CH2:2]1)[CH2:8]2.[NH2:12][C:13]1[CH:14]=[N:15][CH:16]=[C:17]([Br:19])[CH:18]=1.N>>[Br:19][C:17]1[CH:18]=[C:13]([NH:12][C@@H:4]2[CH:5]3[CH2:10][N:1]4[CH2:8][CH:7]([CH2:9][CH:3]2[CH2:2]4)[CH2:6]3)[CH:14]=[N:15][CH:16]=1 | 1 |
BrC1=CC=2C=C3N(C2C=C1)CCN(C3)C(=O)OC(C)(C)C.ClC1=NC(=C(C(=O)OC)C=C1CC)OC>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)N1CC=2N(C=3C=CC(=CC3C2)C2=NC(=C(C=C2CC)C(=O)OC)OC)CC1 | 3 |
Cl.C12(CC(C1)C2)N.C(#N)[C@H]1[C@H](C1)COC1=NC(=NC(=N1)N1CCC(CC1)C1=NNC2=NC=CC(=C21)C)C(C#N)C#N>CC#N.CS(=O)C.ClC=1C=C(C(=O)OO)C=CC1>C12(CC(C1)C2)NC(=O)C2=NC(=NC(=N2)OC[C@@H]2[C@@H](C2)C#N)N2CCC(CC2)C2=NNC1=NC=CC(=C12)C | 3 |
[OH-].[Na+].[C:3]([NH:11][C:12]1[CH:13]=[C:14]([CH:20]=[CH:21][CH:22]=1)[C:15]([O:17]CC)=[O:16])(=[O:10])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.Cl>C(O)C.O1CCOCC1>[C:3]([NH:11][C:12]1[CH:13]=[C:14]([CH:20]=[CH:21][CH:22]=1)[C:15]([OH:17])=[O:16])(=[O:10])[C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1 | 1 |
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