smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
FC1=NC=CC=C1C1=C2N=CN(C2=NC=N1)C1OCCCC1.COC(C1=CC(=C(C(=C1)F)C)N)=O>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>FC=1C=C(C(=O)OC)C=C(C1C)NC1=NC=CC=C1C1=C2N=CN(C2=NC=N1)C1OCCCC1 | 3 |
Cl.Cl.[NH2:3][CH:4]1[CH2:13][C:12]2[C:7](=[CH:8][N:9]=[CH:10][CH:11]=2)[NH:6][C:5]1=[O:14].C(OC(=O)[NH:21][C@H:22]([CH2:34][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][C:36]=1[F:41])[CH2:23][C:24](ON1C(=O)CCC1=O)=[O:25])(C)(C)C.C(N(CC)CC)C.Cl>C(#N)C.O1CCOCC1>[NH2:21][C@H:22]([CH2:34][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][C:36]... | 2 |
C(C)OC(=O)C1CCC2CCC(N12)=O>CCO[H].[OH-].[Na+].CC(=O)C>O=C1N2C(CCC2CC1)C(=O)O | 3 |
NCC=1C=C(C=CC1)C=1C=NC(=NC1)N1CCC(CC1)C(=O)OCC>>C(N)(=N)NC(=O)NCC=1C=C(C=CC1)C=1C=NC(=NC1)N1CCC(CC1)C(=O)OCC | 5 |
FC1=C(C=CC=C1)C1=C(C=CC2=CC=CC=C12)O>C([O-])([O-])=O.[K+].[K+].CN1C(CCC1)=O>C1=CC=CC=2C=CC3=C(C4=C(O3)C=CC=C4)C12 | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[O:9][C:8]([C:10]3[N:11]=[C:12]4[CH:17]=[CH:16][C:15]([CH3:18])=[N:14][N:13]4[CH:19]=3)=[CH:7][C:6]2=[C:20]([OH:22])[CH:21]=1.Br[CH2:24][C:25]1[N:26]=[C:27]([C:30]2([F:36])[CH2:35][CH2:34][O:33][CH2:32][CH2:31]2)[S:28][CH:29]=1.C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C.ClCCl>[F:36][C:30]1([C:27]... | 2 |
ClC1=C2C(=NC=C1C(=O)O)N(N=C2)C2=CC(=CC(=C2)Cl)Cl>C1CCCO1.Cl.CNC>ClC=1C=C(C=C(C1)Cl)N1N=CC=2C1=NC=C(C2N(C)C)C(=O)O | 3 |
[CH3:1][O:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([N:11]([CH2:15][CH2:16][CH2:17][CH2:18][CH3:19])[C:12](Cl)=[O:13])=[CH:7][CH:6]=1)=[O:4].[CH3:20][C:21]1([CH3:34])[CH2:30][CH2:29][C:28]([CH3:32])([CH3:31])[C:27]2[CH:26]=[C:25]([NH2:33])[CH:24]=[CH:23][C:22]1=2>N1C=CC=CC=1>[CH2:15]([N:11]([C:8]1[CH:9]=[CH:10][C:5]([C:3]([O:2... | 1 |
N[C@@H](CCC(=O)OC)C(=O)NC1=C(C=C(C=C1)Cl)C(C1=C(C=CC=C1)F)=O>O.CO[H].C(O)([O-])=O.[Na+]>ClC1=CC2=C(NC([C@@H](N=C2C2=C(C=CC=C2)F)CCC(=O)OC)=O)C=C1 | 3 |
C(C1=CC=CC=C1)N1[C@@H](C[C@@H](C1)F)CO>ClCCl.[OH-].[Na+].[N-]=[N+]=[N-].C(CCC)[N+](CCCC)(CCCC)CCCC.[B-](F)(F)(F)F.CCN(CC)[S+](F)F>N(=[N+]=[N-])[C@H]1CN(C[C@H](C1)F)CC1=CC=CC=C1.N(=[N+]=[N-])C[C@H]1N(C[C@H](C1)F)CC1=CC=CC=C1 | 3 |
C(C)(=O)C=1C=C(C=CC1C)NC(C1=CC(=CC=C1)C(C)(C)C#N)=O>BrBr.ClCCl.O1CCOCC1>BrCC(=O)C=1C=C(C=CC1C)NC(C1=CC(=CC=C1)C(C)(C)C#N)=O | 3 |
CC1(CCC1)C(=O)O.C[C@H]1NCCOC2=C1C=CC(=C2)C(=O)OCC>N(C)(C)C=O.O>C[C@H]1N(CCOC2=C1C=CC(=C2)C(=O)OCC)C(=O)C2(CCC2)C | 3 |
Cl.[CH3:2][O:3][CH2:4][CH:5]1[CH2:10][CH2:9][CH2:8][NH:7][CH2:6]1.[C:11]([O:15][C:16](=[O:26])[NH:17][C@@H:18]1[CH2:23][CH2:22][CH2:21][CH2:20][C@H:19]1[CH:24]=O)([CH3:14])([CH3:13])[CH3:12].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCl>[C:11]([O:15][C:16](=[O:26])[NH:17][C@@H:18]1[CH2:23][CH2:22][CH2:21][CH2:20][C@H:19]1... | 2 |
[BH4-].[Na+].[F:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[NH:14][C:13](/[CH:15]=[CH:16]/[C:17]3[CH:22]=[CH:21][C:20]([N:23]4[CH:27]=[C:26]([CH3:28])[N:25]=[CH:24]4)=[C:19]([O:29][CH3:30])[CH:18]=3)=[N:12][CH:11]=2)=[CH:6][CH:5]=1.CI.O.[C:34](=O)(O)[O-].[Na+]>C1COCC1.C(OCC)(=O)C>[F:3][C:4]1[CH:5]=[CH:6][C:7]([C:10]2[N:14]([CH3... | 1 |
C(C)(=O)N1N=CC2=CC(=CC=C12)O>>C(C)(=O)N1N=CC2=CC(=CC=C12)OS(=O)(=O)C(F)(F)F | 5 |
ClC1=C(C=CC=C1Cl)O>C(Cl)(Cl)(Cl)[H].BrBr.ClCCl.C(C)(=O)O>BrC1=C(C(=C(C=C1)O)Cl)Cl | 3 |
I[C:2]1[N:6]2[CH:7]=[C:8]([C:12]3[CH:17]=[CH:16][C:15]([C:18]([F:21])([F:20])[F:19])=[CH:14][CH:13]=3)[CH:9]=[C:10]([CH3:11])[C:5]2=[N:4][CH:3]=1.C[Si]([C:26]#[CH:27])(C)C.CCN(CC)CC>C1COCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=... | 2 |
[C:1]([C:3]1([C:9]2[CH:10]=[CH:11][C:12]([O:17][CH3:18])=[C:13]([CH:16]=2)[CH:14]=O)[CH2:8][CH2:7][O:6][CH2:5][CH2:4]1)#[N:2].[NH2:19][C@H:20]1[CH2:25][CH2:24][CH2:23][N:22]([C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])[C@H:21]1[C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1.C(OC(N1CCC[C@H](NCC2C=C(C(C#N)C)C=... | 1 |
C1(CC1)C#CC(=O)NC=1C=C2C(=NC=NC2=CC1OCCN(C(OC(C)(C)C)=O)C)NC1=CC(=C(C=C1)OC1=CC=2N(C=C1)N=CN2)C>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>C1(CC1)C#CC(=O)NC=1C=C2C(=NC=NC2=CC1OCCNC)NC1=CC(=C(C=C1)OC1=CC=2N(C=C1)N=CN2)C | 3 |
[F:1][C:2]([F:23])([F:22])[C:3]1[CH:21]=[CH:20][C:6]([O:7][C:8]2[CH:19]=[CH:18][C:11]([O:12][CH:13]([CH3:17])[C:14]([OH:16])=[O:15])=[CH:10][CH:9]=2)=[CH:5][CH:4]=1.[CH3:24][C:25](=[N:27]O)[CH3:26].C1(N=C=NC2CCCCC2)CCCCC1>C(Cl)Cl>[F:1][C:2]([F:22])([F:23])[C:3]1[CH:4]=[CH:5][C:6]([O:7][C:8]2[CH:19]=[CH:18][C:11]([O:12]... | 1 |
C(C#C)(=O)OC.BrC1=C(C#N)C(=CC=C1)I>[Cu]I.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].CCN(CC)CC>BrC=1C(=C(C=CC1)CCC(=O)OC)C#N | 3 |
C(C)OC(=O)C=1N=CC=2NC3=CC=C(C=C3C2C1C)C1CC=CCC1>CCO[H].[HH].[Al].[Ni]>C(C)OC(=O)C=1N=CC=2NC3=CC=C(C=C3C2C1C)C1CCCCC1 | 3 |
[N+:1]([C:4]1[CH:11]=[CH:10][C:7]([CH:8]=[O:9])=[CH:6][CH:5]=1)([O-:3])=[O:2].S([CH2:22][N+:23]#[C-:24])(C1C=CC(C)=CC=1)(=O)=O.C(=O)([O-])[O-].[K+].[K+]>CO>[N+:1]([C:4]1[CH:5]=[CH:6][C:7]([C:8]2[O:9][CH:24]=[N:23][CH:22]=2)=[CH:10][CH:11]=1)([O-:3])=[O:2] | 1 |
ClC=1N=C(C2=C(N1)N(C=C2)CCOC)C2=CC(=C(OCCC1CCN(CC1)C(=O)OC(C)(C)C)C=C2)C(F)(F)F>>Cl.ClC=1N=C(C2=C(N1)N(C=C2)CCOC)C2=CC(=C(C=C2)OCCC2CCNCC2)C(F)(F)F | 5 |
C1(CC1)COC=1C=C(OC=2C(=CC3=C(N(C(N3C)=O)C)C2)NS(=O)(=O)C2=CC(=C(C=C2)OC)OC)C=CC1>>C1(CC1)COC=1C=C(OC=2C(=CC3=C(N(C(N3C)=O)C)C2)NS(=O)(=O)C2=CC(=C(C=C2)O)OC)C=CC1 | 5 |
C(Cl)Cl.[F:4][C:5]([F:32])([F:31])[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=1[S:12][CH2:13][C:14]([N:16]1[CH2:21][CH2:20][C:19]2([C:29]3[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=3)[NH:23][C:22]2=[O:30])[CH2:18][CH2:17]1)=[O:15].ClC1C=CC=C(C(OO)=[O:41])C=1>O>[F:32][C:5]([F:4])([F:31])[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=1[... | 2 |
Cl.ClCCN(C)CCCl.O1CCN(CC1)C(=O)C1=C(C=CC=C1)NC(=O)C1CC2=C(C=CC(=C2CC1)OC)N>>O1CCN(CC1)C(=O)C1=C(C=CC=C1)NC(=O)C1CC2=C(C=CC(=C2CC1)OC)N1CCN(CC1)C | 5 |
CC(C)(C)O.ClC=1C=C(C(=O)O)C=CC1C(=O)OC>N(C)(C)C=O.C(=O)(C=1NC=CN1)C=1NC=CN1.C1CCC2=NCCCN2CC1>COC(C1=C(C=C(C=C1)C(=O)OC(C)(C)C)Cl)=O | 3 |
[Cl:1][C:2]1[N:10]=[CH:9][N:8]=[C:7]2[C:3]=1[N:4]=[C:5]([C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[Cl:24])[N:6]2[CH2:11][CH:12]1[CH2:17][CH2:16][O:15][CH2:14][CH2:13]1.[CH3:25][N:26]1[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]1>>[ClH:1].[Cl:24][C:19]1[CH:20]=[CH:21][CH:22]=[CH:23][C:18]=1[C:5]1[N:6]([CH2:11][CH:12]2[CH2... | 1 |
BrC1=CC=CC(=N1)CN1CCN2CCC1CC2>>C1(=CC=CC=C1)C1=CC=CC(=N1)CN1CCN2CCC1CC2 | 5 |
Cl[C:2]1[N:7]=[C:6]([N:8]2[CH2:13][CH2:12][O:11][CH2:10][C@@H:9]2[CH3:14])[CH:5]=[C:4]([C:15]2[CH:20]=[C:19]([F:21])[CH:18]=[CH:17][C:16]=2[S:22]([CH3:25])(=[O:24])=[O:23])[N:3]=1.CC1(C)C(C)(C)OB([C:34]2[CH:40]=[CH:39][C:37]([NH2:38])=[CH:36][CH:35]=2)O1.C(Cl)Cl.C([O-])([O-])=O.[Na+].[Na+]>COCCOC.O.Cl[Pd](Cl)([P](C1C=C... | 1 |
[Si](C)(C)(C(C)(C)C)OC1CC=C(CC12CCCC2)C2=NN(C=C2CN(CCN(C(OC(C)(C)C)=O)C)C)C2OCCCC2>CCO[H].[HH].[Pd]>[Si](C)(C)(C(C)(C)C)OC1CCC(CC12CCCC2)C2=NN(C=C2CN(CCN(C(OC(C)(C)C)=O)C)C)C2OCCCC2 | 3 |
C(OC(=O)C)(=O)C.[C:8]([OH:14])(=O)[CH2:9][C:10]([OH:12])=O.[CH3:15][NH:16][C:17]([NH2:19])=[O:18].CS(C)=O>C(O)(=O)C>[CH3:15][N:16]1[C:8](=[O:14])[CH2:9][C:10](=[O:12])[NH:19][C:17]1=[O:18] | 1 |
C([Li:5])CCC.Cl[P:7]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.BrC(Br)CC[C].O>CCCCCC.O1CCCC1>[C:8]1([P:7]([Li:5])[C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1 | 1 |
C(C1=CC=CC=C1)N1[C@@H](CN[C@H](C1)C)C.FC1=CC(=C(C#N)C=C1)C>>C(C1=CC=CC=C1)N1C[C@@H](N(C[C@H]1C)C1=CC(=C(C#N)C=C1)C)C | 5 |
NC=1C(=C(C(=O)OC)C=C(C1)Cl)Cl.N([C@@H](CCC(O)=O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.Cl>ClCCl.CCN(CC)CC.ON1N=NC2=C1N=CC=C2.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>ClC1=C(C(=O)O)C=C(C=C1NC(CC[C@H](N)C(=O)O)=O)Cl | 3 |
N1CCC(C(=O)OCC)CC1.NC1=NC(=CC(=N1)Cl)C>>C(C)OC(=O)C1CCN(CC1)C1=NC(=NC(=C1)C)N | 5 |
C([O:3][CH:4](OCC)[C:5]1[CH:10]=[C:9]([CH3:11])[N:8]=[C:7]([S:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[N:6]=1)C.OS(O)(=O)=O.C([O-])([O-])=O.[Na+].[Na+]>C1COCC1>[CH2:13]([S:12][C:7]1[N:6]=[C:5]([CH:4]=[O:3])[CH:10]=[C:9]([CH3:11])[N:8]=1)[CH2:14][CH2:15][CH2:16][CH2:17][CH3:18] | 1 |
[C:1]([C:5]1[N:6]([OH:25])[C:7]2[C:16]3[CH:15]=[N:14][N:13]=[C:12]([O:17]C)[C:11]=3[C:10]3[CH:19]=[C:20]([F:23])[CH:21]=[CH:22][C:9]=3[C:8]=2[N:24]=1)([CH3:4])([CH3:3])[CH3:2]>C(O)C.Cl>[C:1]([C:5]1[N:6]([OH:25])[C:7]2[C:16]3[CH:15]=[N:14][N:13]=[C:12]([OH:17])[C:11]=3[C:10]3[CH:19]=[C:20]([F:23])[CH:21]=[CH:22][C:9]=3[... | 2 |
[CH3:1][N:2]1[CH2:7][CH2:6][NH:5][CH2:4][CH2:3]1.[Br:8][C:9]1[CH:10]=[C:11]([CH:14]=[CH:15][CH:16]=1)[CH2:12]Br>C1COCC1>[Br:8][C:9]1[CH:10]=[C:11]([CH:14]=[CH:15][CH:16]=1)[CH2:12][N:5]1[CH2:6][CH2:7][N:2]([CH3:1])[CH2:3][CH2:4]1 | 1 |
ClC=1C(=NC(=NC1)N[C@H]1C[C@H](CCC1)NC(=O)C1CCN(CC1)C(=O)OC(C)(C)C)C1=CN(C2=CC=CC=C12)S(=O)(=O)C1=CC=CC=C1>ClCCl.Cl.[OH-].[Na+].O1CCOCC1>ClC=1C(=NC(=NC1)N[C@H]1C[C@H](CCC1)NC(=O)C1CCNCC1)C1=CNC2=CC=CC=C12 | 3 |
FC(C(CC[C@@H]1[C@H](C(C[C@H]1OC1OCCCC1)=O)CCCCCCC(=O)OCC1=CC=CC=C1)=O)(CCCC)F>CC#N.O.[Cl-].[Na+].P(O)(O)(O)=O>FC(CCCC)(F)[C@]1(CC[C@H]2[C@H](O1)CC([C@@H]2CCCCCCC(=O)OCC2=CC=CC=C2)=O)O | 3 |
BrC=1C=CC(=NC1)N1CC2C(C1)CC(C2)=C>S(O)(O)(=O)=O.ClCCl.[OH-].[Na+].C(C)(=O)O.C[Si](C)(C)C#N>BrC=1C=CC(=NC1)N1CC2C(C1)CC(C2)(C)NC=O | 3 |
OCC1=C(C(=NN1C1=CC=C(C=C1)CN1C(CCC1)=O)C(F)(F)F)C>CC#N.O.CC1(N(C(CCC1)(C)C)[O])C.C(C)(=O)[O-].[NH4+].C(C)(=O)O[IH]C1=C(C=CC=C1)[IH]OC(C)=O>CC1=C(N(N=C1C(F)(F)F)C1=CC=C(C=C1)CN1C(CCC1)=O)C#N | 3 |
[C:1]1([CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]OS(C2C=CC(C)=CC=2)(=O)=O)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:24][O:25][C:26]1[CH:27]=[C:28]([CH2:32][C:33]#[N:34])[CH:29]=[CH:30][CH:31]=1.[H-].[Na+]>CN(C=O)C>[CH3:24][O:25][C:26]1[CH:27]=[C:28]([CH:32]([CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][C:1]2[CH:2]=[CH... | 1 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[CH:8]=[C:7]([C:12]1[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([C:21]#[N:22])[CH:19]=3)[N:14]([CH:23]3[CH2:28][CH2:27][CH2:26][CH2:25][O:24]3)[N:13]=1)[CH:6]=[CH:5]2.[OH-].[Na+].C1COCC1.Cl[CH:37]([F:39])[F:38]>O>[F:38][CH:37]([F:39])[O:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11... | 2 |
[C:1]([C:4]1[CH:9]=[CH:8][C:7]([B:10]([OH:12])[OH:11])=[CH:6][CH:5]=1)(=[O:3])[CH3:2].C1COCC1.[Br:18]Br>C(Cl)(Cl)Cl.C(O)(=O)C>[Br:18][CH2:2][C:1]([C:4]1[CH:5]=[CH:6][C:7]([B:10]([OH:12])[OH:11])=[CH:8][CH:9]=1)=[O:3] | 1 |
[CH3:1][O:2][C:3](=[O:13])[C:4]1[C:9]([F:10])=[CH:8][C:7](Br)=[CH:6][C:5]=1[F:12].C(=O)([O-])[O-].[Cs+].[Cs+].C1(P(C2C=CC=CC=2)C2C=CC3C(=CC=CC=3)C=2C2C3C(=CC=CC=3)C=CC=2P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[C:66](=[NH:79])([C:73]1[CH:78]=[CH:77][CH:76]=[CH:75][CH:74]=1)[C:67]1[CH:72]=[CH:71][CH:70]=[CH:69][CH:68]=1>CCOC... | 2 |
FC=1C(=C(C=CC1)N)OC.O1[C@H](COCC1)CC1C2=C(C(NC1)=O)C(=C(N2)C2=NC(=NC=C2)C)I>N(C)(C)C=O.C1(CCCCC1)P(C1=C(C=CC=C1OC(C)C)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)C1CCCCC1.CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C(=CC=C2)OC(C)C)[PH+](C3CCCCC3)C4CCCCC4)C(C)C.C[N-]C1=CC=CC=C1C2=CC=CC=[C-]2.CS(=O)(=O)O.[Pd+2]>O1[C@H](COCC1)CC1C2=C(C(NC1)=O)C(=C... | 3 |
O1CCOC12CCC(CC2)N2C(NC1=C2C=CC=C1)=O>>O=C1CCC(CC1)N1C(NC2=C1C=CC=C2)=O | 5 |
[N+](=O)([O-])C.COC=1C=C(C=O)C=CC1OC>C(C)(=O)O.C(C)(=O)[O-].[NH4+]>COC1=C(C=C(C=C1)[C@H]1[C@@H](CC=CC1)[N+](=O)[O-])OC | 3 |
C1(=CC(=CC(=C1)C)C)C.ClC=1C(N(C2=CC=C(C=C2N1)F)C1=CC=CC=C1)=O>>FC=1C=C2N=C(C(N(C2=CC1)C1=CC=CC=C1)=O)N1CCNCC1 | 5 |
O1C(CCC1)C(=O)Cl.ClC=1C(=C(C=CC1)CNC=1N=C(SC1C(=O)N)N1CCOCC1)C>>ClC=1C(=C(C=CC1)CN1C(=NC(C2=C1N=C(S2)N2CCOCC2)=O)C2OCCC2)C | 5 |
Br[CH:2]([C:7](=[O:18])[C:8]([CH2:14][CH2:15][CH2:16][CH3:17])([OH:13])[CH2:9][CH2:10][CH2:11][CH3:12])[CH2:3][CH:4]([CH3:6])[CH3:5].[OH-].[K+]>CS(C)=O.O>[CH2:9]([C:8]1([CH2:14][CH2:15][CH2:16][CH3:17])[C:7](=[O:18])[CH:2]([CH2:3][CH:4]([CH3:6])[CH3:5])[O:13]1)[CH2:10][CH2:11][CH3:12] | 1 |
FC=1C=C(C=CC1OC1=NC=NN2C1=C(C(=C2)CO)C)NC(CC(=O)NC2=CC=C(C=C2)F)=O>C1CCCO1.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>FC=1C=C(C=CC1OC1=NC=NN2C1=C(C(=C2)C=O)C)NC(CC(=O)NC2=CC=C(C=C2)F)=O | 3 |
C([O:5][C:6]([N:8]1[CH2:12][CH2:11][CH2:10][CH:9]1[C:13]1[NH:14][C:15]([C:18]2[C:27]3[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=3)[C:21]([Br:28])=[CH:20][CH:19]=2)=[CH:16][N:17]=1)=O)(C)(C)C.[CH3:29][O:30][C:31]([NH:33][CH:34]([CH:38]([CH3:40])[CH3:39])C(O)=O)=[O:32].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CN... | 1 |
BrC1=C(C(=CC=C1)C(C)C1CC1)O>>C1(CC1)C(C)C1=C(C(=CC=C1)C(C)(C)O)O | 5 |
ClC1=CC=C(CN)C=C1.COC=1C=CC(=NC1OC)N1C(NC2=CC(=CC(=C2C1=O)C)C(=O)O)=S>N(C)(C)C=O.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>ClC1=CC=C(CNC(=O)C2=CC(=C3C(N(C(NC3=C2)=S)C2=NC(=C(C=C2)OC)OC)=O)C)C=C1 | 3 |
C([Li])CCC.[CH2:6]([CH:8]([C:11]1[N:16]2[N:17]=[C:18]([CH3:25])[C:19]([C:20]3[S:24][CH:23]=[N:22][CH:21]=3)=[C:15]2[N:14]=[C:13]([CH3:26])[CH:12]=1)[CH2:9][CH3:10])[CH3:7].[CH3:27][O:28][CH2:29]I.[Cl-].[NH4+]>C1COCC1>[CH2:6]([CH:8]([C:11]1[N:16]2[N:17]=[C:18]([CH3:25])[C:19]([C:20]3[S:24][C:23]([CH2:27][O:28][CH3:29])=... | 1 |
NC1OC=C(C(OCC)=O)N=1.CC(OC(C)=O)=O.[C:19]([NH:22][C:23]1[O:24][CH:25]=[C:26]([C:28]([O:30]CC)=[O:29])[N:27]=1)(=[O:21])[CH3:20].[Li+].[OH-]>CCO>[C:19]([NH:22][C:23]1[O:24][CH:25]=[C:26]([C:28]([OH:30])=[O:29])[N:27]=1)(=[O:21])[CH3:20] | 1 |
OC1=CC=C(C=C1)SC1=C(C=C(C=C1)NC(C1=CC=CC=C1)=O)[N+](=O)[O-]>>NC=1C=C(C=CC1SC1=CC=C(C=C1)O)NC(C1=CC=CC=C1)=O | 5 |
[C:1]([C:3]1[C:8](Cl)=[N:7][CH:6]=[CH:5][N:4]=1)#[N:2].O.Cl.[NH:12]1[CH2:17][CH2:16][C:15](=[O:18])[CH2:14][CH2:13]1>C1(C)C=CC=CC=1.O.CCOC(C)=O>[C:1]([C:3]1[C:8]([N:12]2[CH2:17][CH2:16][C:15](=[O:18])[CH2:14][CH2:13]2)=[N:7][CH:6]=[CH:5][N:4]=1)#[N:2] | 2 |
[CH3:1][O:2][P:3]([CH2:7][O:8][C@H:9]1[O:13][C@@H:12]([N:14]2[CH:21]=[CH:20][C:18](=[O:19])[NH:17][C:15]2=[O:16])[CH:11]=[CH:10]1)([O:5][CH3:6])=[O:4].[Cl:22]N1C(=O)CCC1=O>N1C=CC=CC=1>[CH3:6][O:5][P:3]([CH2:7][O:8][C@H:9]1[O:13][C@@H:12]([N:14]2[CH:21]=[C:20]([Cl:22])[C:18](=[O:19])[NH:17][C:15]2=[O:16])[CH:11]=[CH:10]... | 1 |
[C:1]1([C:7]2[NH:11][CH:10]=[N:9][CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.CCN(CC)CC.Cl[C:20]([C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=1)([C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1)[C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1>CN(C=O)C>[C:1]1([C:7]2[N:11]=[CH:10][N:9]([C:20]([C:21]3[CH:26]=[CH:25][CH:24]=[CH... | 1 |
ClC1=C(C(=O)O)C=C(C=C1)Cl.ClC1=C(C(=O)Cl)C=C(C=C1)Cl.COCCN1C(SC(=C1C)C)=N>>ClC1=C(C(=O)\N=C\2/SC(=C(N2CCOC)C)C)C=C(C=C1)Cl | 5 |
C(#N)C1=CC=C(C=N1)CNC1=C(C(=O)NC=2C=C3CC(NC3=CC2)=O)C=CC=C1>O(O[H])[H].C([O-])([O-])=O.[K+].[K+].CS(=O)C>O=C1NC2=CC=C(C=C2C1)NC(=O)C1=C(C=CC=C1)NCC=1C=CC(=NC1)C(=O)N | 3 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([CH2:10][CH2:11][S:12][S:13][CH2:14][CH2:15][OH:16])=[CH:9][C:4]=2[O:3][CH2:2]1.Cl.[CH2:18](Cl)[C:19]1[CH:24]=[CH:23][CH:22]=[N:21][CH:20]=1.C(=O)([O-])[OH:27].[Na+].C(OCC)(=O)C>N1C=CC=CC=1.C1C=CC=CC=1>[C:18]([O:16][CH2:15][CH2:14][S:13][S:12][CH2:11][CH2:10][C:8]1[CH:7]=[CH:6][C:5]2[O:1]... | 1 |
FC=1C=C(C=CC1)O.BrCC(=O)N\C(=C/C(=O)OC)\C>C([O-])([O-])=O.[K+].[K+].CC(=O)C>FC=1C=C(OCC(=O)N\C(=C/C(=O)OC)\C)C=CC1 | 3 |
[CH3:1][C:2]1[C:11]([N+:12]([O-:14])=[O:13])=[CH:10][CH:9]=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].CO[CH:17](OC)[N:18]([CH3:20])[CH3:19]>CN(C)C=O>[CH3:17][N:18]([CH3:20])/[CH:19]=[CH:1]/[C:2]1[C:11]([N+:12]([O-:14])=[O:13])=[CH:10][CH:9]=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5] | 1 |
FC(C1=NC=C(C=N1)C(=O)O)(F)F>>OCC=1C=NC(=NC1)C(F)(F)F | 5 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]([CH3:22])([CH3:21])[C:16]([O:18][CH2:19][CH3:20])=[O:17])=[CH:11][CH:10]=1)C1C=CC=CC=1>O.[Pd].C(OCC)(=O)C>[OH:8][C:9]1[CH:10]=[CH:11][C:12]([C:15]([CH3:21])([CH3:22])[C:16]([O:18][CH2:19][CH3:20])=[O:17])=[CH:13][CH:14]=1 | 1 |
CNC(=O)C=1C=2CCC3(CC4=CC=CC=C4C3)NC2C2=C(C1)N(C(=N2)C)C>CO[H].O=S(=O)(O)C>CS(=O)(=O)O.CNC(=O)C=1C=2CCC3(CC4=CC=CC=C4C3)NC2C2=C(C1)N(C(=N2)C)C | 3 |
CI.[N+](=O)([O-])C1=CC=CC2=C1N=C(O2)S>N(C)(C)C=O>CSC=1OC2=C(N1)C(=CC=C2)[N+](=O)[O-] | 3 |
C(C1=CC=NC=C1)(=O)O.Cl.CC1(OC2=C(C=CC=C2C=C1)CN1CCC2(CNC2)CC1)C>ClCCl.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>CC1(OC2=C(C=CC=C2C=C1)CN1CCC2(CN(C2)C(C2=CC=NC=C2)=O)CC1)C | 3 |
C(N1CCN(C(C2C=C3C(=CC=2)NC(C(O)=O)=C3)=O)CC1)(C)C.[CH:24]1([N:29]2[CH2:34][CH2:33][N:32]([C:35]([C:37]3[CH:38]=[C:39]4[C:43](=[CH:44][CH:45]=3)[NH:42][C:41]([C:46]([N:48]3[CH2:53]CS(=O)(=O)CC3)=[O:47])=[CH:40]4)=[O:36])[CH2:31][CH2:30]2)[CH2:28]CC[CH2:25]1.[F:56][C:57]1(NC)[CH2:60][O:59][CH2:58]1.F[B-](F)(F)F.N1(OC(N(C... | 1 |
CN(S(=O)(=O)C1=CC=C(C(=O)Cl)C=C1)C.C1(CCCC1)NC1=C(C=CC=C1)N1CCC(CC1)OC1=CC=CC=C1>O.C1CCCO1.C([O-])([O-])=O.[K+].[K+]>C1(CCCC1)N(C(C1=CC=C(C=C1)S(N(C)C)(=O)=O)=O)C1=C(C=CC=C1)N1CCC(CC1)OC1=CC=CC=C1 | 3 |
[CH2:1]([N:3]([CH2:15][CH3:16])[C:4](=[O:14])[C:5]1[CH:10]=[CH:9][C:8](Cl)=[CH:7][C:6]=1[O:12][CH3:13])[CH3:2].[F-].[K+].B1(C=C)OB([CH:25]=[CH2:26])OB(C=C)O1.C1C=CN=CC=1>O1CCOCC1.[Cl-].[Na+].O.CC(C)([P](C(C)(C)C)([Pd][P](C(C)(C)C)(C(C)(C)C)C(C)(C)C)C(C)(C)C)C>[CH2:1]([N:3]([CH2:15][CH3:16])[C:4](=[O:14])[C:5]1[CH:10]=[... | 1 |
C(C)OP(=O)(OCC)CNC(=O)C=1NC2=C(C=CC=C2C1)[N+](=O)[O-]>CC#N.C[Si](C)(C)Br>P(=O)(O)(O)CNC(=O)C=1NC2=C(C=CC=C2C1)[N+](=O)[O-] | 3 |
[CH3:1][N:2]1[CH2:6][CH2:5][CH:4]([S:7][C:8]2[C:13]([C:14]([OH:16])=O)=[CH:12][CH:11]=[CH:10][N:9]=2)[CH2:3]1.C(Cl)(Cl)[Cl:18].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>C(Cl)(Cl)(Cl)Cl>[Cl:18][CH2:6][CH2:5][CH:4]1[CH2:3][N:2]([CH3:1])[C:14](=[O:16])[C:13]2[CH:12]=[CH:11][CH:10]=[N:9][C:8]=2[S:7]1 | 1 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[O:11][C:12]([F:15])([F:14])[F:13])[C:5]([OH:7])=O.[Cl:16][C:17]1[N:22]=[CH:21][C:20]([NH2:23])=[CH:19][CH:18]=1.C(N(C(C)C)CC)(C)C>CN(C=O)C>[NH2:1][C:2]1[CH:3]=[C:4]([CH:8]=[CH:9][C:10]=1[O:11][C:12]([F:15])([F:14])[F:13])[C:5]([NH:23][C:20]1[CH:21]=[N:22][C:17]([Cl:16])=[... | 2 |
C1(=CC=CC=C1)OC(NC1=C(C=CC=C1)C)=NC#N.Cl.Cl.CC(C(CNC1=NC2=CC=CC=C2N=C1)N)C>CC#N.CCN(CC)CC>C(#N)N=C(NC1=C(C=CC=C1)C)NC(CNC1=NC2=CC=CC=C2N=C1)C(C)C | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC=1C(=CC2=C(N[C@H]3CCN2C3)N1)I>C1CCCO1.C1(=CC=NC=C1)N(C)C>ClC=1C(=CC2=C(N([C@H]3CCN2C3)C(=O)OC(C)(C)C)N1)I | 3 |
C(O[C:6](=[O:19])[NH:7][C@H:8]([CH2:17][OH:18])[CH2:9][C:10]1[CH:15]=[CH:14][C:13]([OH:16])=[CH:12][CH:11]=1)(C)(C)C.[Br:20][C:21]1[CH:26]=[CH:25][CH:24]=[C:23](Br)[N:22]=1.CC(C)([O-])C.[Na+].CN(C)C=O>C(OCC)(=O)C.O>[Br:20][C:21]1[N:22]=[C:23]([O:16][C:13]2[CH:12]=[CH:11][C:10]([CH2:9][C@H:8]3[CH2:17][O:18][C:6](=[O:19]... | 2 |
C1(=CC=CC=C1)S(=O)(=O)CC1=CC=C(C(=C1C(=O)OC)OC)C(CBr)=O>C(=O)[O-].[NH4+].C(=O)O>C1(=CC=CC=C1)S(=O)(=O)CC1=CC=C(C(=C1C(=O)OC)OC)C=1N=COC1 | 3 |
Br[C:2]1[CH:3]=[CH:4][C:5]([C:8]([O:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[O:9])=[N:6][CH:7]=1.CCN(CC)CC.[CH:25](O)([CH3:27])[CH3:26]>C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2]>[C:25]([C:2]1[CH:3]=[CH:4][C:5]([C:8]([O:10][CH2:11][C:12]2[CH:17]=[C... | 1 |
OC1=C(C#N)C=C(C=N1)[N+](=O)[O-]>>ClC1=C(C#N)C=C(C=N1)[N+](=O)[O-] | 5 |
[NH2:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([Cl:10])[CH:3]=1.ClC1C=C(Cl)C=C(Cl)C=1[O:20][C:21](=O)[CH:22]([C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1)[C:23](OC1C(Cl)=CC(Cl)=CC=1Cl)=[O:24]>C(OCC)C>[Cl:10][C:4]1[CH:3]=[C:2]2[C:9]([C:23]([OH:24])=[C:22]([C:35]3[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=3)[C:21](=[O:2... | 2 |
F[C@@H]1CNCC[C@@H]1OC1=C(C#N)C=C(C=C1)C1=NC=NC(=N1)NC1=CC=C(C=C1)N1CCN(CC1)C1COC1.C[C@@H]1[C@H](NC(O1)=O)C(=O)O>N(C)(C)C=O.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>F[C@@H]1CN(CC[C@@H]1OC1=C(C#N)C=C(C=C1)C1=NC=NC(=N1)NC1=CC=C(C=C1)N1CCN(CC1)C1COC1)C(=O)[C@H]1NC(O[C@@H]1C)=O | 3 |
NO.O1C(CCCC1)N1N=CC=2C(=CC=CC12)C#N>>ON=C(N)C=1C=2C=NN(C2C=CC1)C1OCCCC1 | 5 |
OC(C)(C)C(C)(C)O.C(#N)C=1C=C(C=CC1)B(O)O>C1CCCO1>CC1(OB(OC1(C)C)C=1C=C(C#N)C=CC1)C | 3 |
C(C1=CC=CC=C1)Cl.OC1=CC=C(C(=O)OCC2=CC=CC=C2)C=C1.OC1=CC=C(C(=O)[O-])C=C1.[Na+]>[Cl-].C(CCC)[N+](CCCC)(CCCC)CCCC.C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C.C(C)C(=O)C>C(C1=CC=CC=C1)OC1=CC=C(C(=O)OCC2=CC=CC=C2)C=C1 | 3 |
Cl[C:2]1[N:11]=[CH:10][C:9]2[N:8]([CH3:12])[C:7](=[O:13])[C@@H:6]([CH2:14][CH3:15])[N:5]([CH:16]([CH3:18])[CH3:17])[C:4]=2[N:3]=1.[CH2:19]([NH2:22])[CH2:20][NH2:21]>>[NH2:21][CH2:20][CH2:19][NH:22][C:2]1[N:11]=[CH:10][C:9]2[N:8]([CH3:12])[C:7](=[O:13])[C@@H:6]([CH2:14][CH3:15])[N:5]([CH:16]([CH3:18])[CH3:17])[C:4]=2[N:... | 1 |
FC(C(=O)O)F.N1(CCOCC1)C1=NC(=NC(=N1)N1CCOCC1)C1=CC=C(N)C=C1>>N1(CCOCC1)C1=NC(=NC(=N1)N1CCOCC1)C1=CC=C(C=C1)NC(C(F)F)=O | 5 |
CN(C(C1=CC=C(C=C1)NC=1N=C(C2=C(N1)N(C=C2)S(=O)(=O)C2=CC=C(C=C2)C)NCC(F)(F)F)=O)C>>CN(C(C1=CC=C(C=C1)NC1=NC(=C2C(N1)=NC=C2)NCC(F)(F)F)=O)C | 5 |
[ClH:1].O[CH:3]1[O:11][C@H:10]([CH2:12][OH:13])[C@@H:8]([OH:9])[C@H:6]([OH:7])[C@H:4]1[NH2:5].[C:14]([NH:24][NH2:25])(=[O:23])[CH2:15][CH2:16][CH2:17][CH2:18][C:19]([NH:21][NH2:22])=[O:20]>O.C(#N)C>[ClH:1].[NH2:5][CH:4]1[CH:6]([OH:7])[CH:8]([OH:9])[CH:10]([CH2:12][OH:13])[O:11][CH:3]1[NH:25][NH:24][C:14]([CH2:15][CH2:1... | 2 |
C(C1=CC=CC=C1)SC1=C(C=C(C=C1)[N+](=O)[O-])OC>CO[H].[Zn].[Cl-].[NH4+].C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)SC1=C(C=C(C=C1)N)OC | 3 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1C(S)C.IC[C:12]([OH:14])=[O:13].C1(N=C=NC2CCCCC2)CCCCC1>>[C:12]([OH:14])(=[O:13])[C:5]1[CH:4]=[CH:3][CH:2]=[N:1][CH:6]=1 | 2 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6](/[CH:9]=[CH:10]/[C:11]([OH:13])=[O:12])=[C:5]([F:14])[CH:4]=1)#[N:2].C(=O)([O-])[O-].[K+].[K+].[H][H].CCOCC.CCCCCC>O.[Pd]>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH2:9][CH2:10][C:11]([OH:13])=[O:12])=[C:5]([F:14])[CH:4]=1)#[N:2] | 2 |
C(C=C)OC=1C=CC=C2C(C=C(OC12)N1CCOCC1)=O>CCO[H].N12CCN(CC1)CC2.[Ru]Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1>N1(CCOCC1)C=1OC2=C(C(C1)=O)C=CC=C2O | 3 |
ClC1=NC=CC(=N1)C(C)C>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+].C(CCC)[SnH](CCCC)CCCC>C(C)(C)C1=NC(=NC=C1)[Sn](CCCC)(CCCC)CCCC | 3 |
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