smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrC1=C(C=C(C=C1)F)[N+](=O)[O-].NC=1C=CC2=C(OCC3=C(C2=O)C=CC(=C3)[N+](=O)[O-])C1>>FC1=CC(=C(C=C1)NC=1C=CC2=C(OCC3=C(C2=O)C=CC(=C3)[N+](=O)[O-])C1)[N+](=O)[O-] | 5 |
[CH3:1][C:2]([NH:27]C(=O)C(F)(F)F)([CH3:26])[CH2:3][C:4]1[CH:9]=[CH:8][C:7]([S:10]([C:13]2[CH:25]=[CH:24][C:16]([O:17][CH2:18][C:19]([O:21][CH2:22][CH3:23])=[O:20])=[CH:15][CH:14]=2)(=[O:12])=[O:11])=[CH:6][CH:5]=1.[OH-].[Na+]>C(O)C>[NH2:27][C:2]([CH3:1])([CH3:26])[CH2:3][C:4]1[CH:9]=[CH:8][C:7]([S:10]([C:13]2[CH:25]=[... | 2 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([CH2:10][CH2:11][CH:12]([NH:14][C:15]3[C:16]([CH3:27])=[N:17][O:18][C:19]=3[C:20]3[CH:25]=[CH:24][C:23](Br)=[CH:22][CH:21]=3)[CH3:13])=[CH:9][C:4]=2[O:3][CH2:2]1.[CH2:28]([O:30][C:31](=[O:48])[CH2:32][C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][C:34]=1B1OC(C)(C)C(C)(C)O1)[CH3:29]>>[CH2:28]([O:30... | 1 |
C(C)(C)(C)[Si](C)(C)Cl.BrC=1C(N(C2=CC(=NC=C2C1)Cl)CC(C)(C)O)=O>N(C)(C)C=O.c1cnc[nH]1>BrC=1C(N(C2=CC(=NC=C2C1)Cl)CC(C)(C)O[Si](C)(C)C(C)(C)C)=O | 3 |
CS(=O)[O-].[Na+].BrC=1C=C2C(N(C(=NC2=CC1)CC)C)=O>>C(C)C1=NC2=CC=C(C=C2C(N1C)=O)S(=O)(=O)C | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6](B(O)O)=[CH:5][CH:4]=1.[CH3:12][CH2:13][C:14]1([C:23]2C=[CH:27][CH:26]=[CH:25][CH:24]=2)C(=O)NC(=O)NC1=O.BrCCCCCCCC.P([O-])([O-])([O-])=O.[K+].[K+].[K+].CN1C=CN=C1CC1N(C)C=CN=1.Cl>C1CC=CCCC=C1.C1CC=CCCC=C1.[Ni].CN(C)C(=O)C>[CH2:12]([C:6]1[CH:7]=[CH:8][C:3]([O:2][CH3:1])=[CH:4][CH:5]=... | 1 |
CN1N=C(C=C1OS(=O)(=O)C(F)(F)F)C(F)(F)F.CC1(OB(OC1(C)C)C=1C=C2CC(NC2=CC1)=O)C>O1CCOCC1>CN1N=C(C=C1C=1C=C2CC(NC2=CC1)=O)C | 3 |
FC1=C(C=CC(=C1F)OC)C=1C(C(NN1)=O)(C)C>ClCCl.[Al](Cl)(Cl)Cl>FC1=C(C=CC(=C1F)O)C=1C(C(NN1)=O)(C)C | 3 |
FC(F)(F)C([NH:5][C@H:6]1[CH2:15][CH2:14][C:13]2[C:8](=[C:9]([O:30][CH3:31])[CH:10]=[CH:11][C:12]=2[S:16]([NH:19][C:20]2[CH:21]=[N:22][C:23]3[C:28]([CH:29]=2)=[CH:27][CH:26]=[CH:25][CH:24]=3)(=[O:18])=[O:17])[CH2:7]1)=O.N>CO.O>[NH2:5][C@H:6]1[CH2:15][CH2:14][C:13]2[C:12]([S:16]([NH:19][C:20]3[CH:21]=[N:22][C:23]4[C:28](... | 2 |
[N:1]1([C:7]2[N:15]=[C:14]([C:16]3[CH:17]=[C:18]([CH2:22][OH:23])[CH:19]=[CH:20][CH:21]=3)[N:13]=[C:12]3[C:8]=2[N:9]=[CH:10][N:11]3[CH:24]2[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]2)[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[BH3-][C:31]#[N:32].[Na+]>CO.[Cl-].[Zn+2].[Cl-]>[NH:32]1[CH:31]=[CH:6][N:1]=[C:2]1[CH2:3][N:27]1[CH2:28][... | 2 |
[O:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6](Cl)=[O:7].[F:9][C:10]1[CH:11]=[C:12]2[C:17](=[CH:18][CH:19]=1)[N:16]([CH2:20][C:21]1[CH:26]=[CH:25][C:24]([F:27])=[CH:23][CH:22]=1)[C:15](=[O:28])[C:14]([C:29]#[N:30])=[C:13]2[N:31]1[CH2:36][CH2:35][NH:34][CH2:33][CH2:32]1>N1C=CC=CC=1>[F:9][C:10]1[CH:11]=[C:12]2[C:17](=[CH:18][CH:1... | 1 |
Cl.[Sn](Cl)Cl.[CH2:5]([N:7]([CH2:21][CH3:22])[C:8]1[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[CH:10][C:9]=1[N+:18]([O-])=O)[CH3:6].C(=O)([O-])O.[Na+]>CO>[NH2:18][C:9]1[CH:10]=[C:11]([C:14]([F:16])([F:17])[F:15])[CH:12]=[CH:13][C:8]=1[N:7]([CH2:21][CH3:22])[CH2:5][CH3:6] | 1 |
Br[C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][N:6]=[C:5]2[Cl:11].[CH2:12]([O:14][C:15](=[O:35])[CH:16]=[C:17](C1C=CC(OC)=C2C=1C=CN2)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[CH3:13]>>[CH2:12]([O:14][C:15](=[O:35])[CH:16]=[C:17]([C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][N:6]=[C:5]2[Cl:11])[C:18]1[CH:23... | 1 |
[OH:1][C:2]1[CH:3]=[C:4]([CH:11]=[CH:12][CH:13]=1)[CH2:5][NH:6][S:7]([CH3:10])(=[O:9])=[O:8].Br[CH2:15][C:16]([O:18]C)=[O:17].C([O-])([O-])=O.[K+].[K+]>CC(C)=O>[CH3:10][S:7]([NH:6][CH2:5][C:4]1[CH:3]=[C:2]([CH:13]=[CH:12][CH:11]=1)[O:1][CH2:15][C:16]([OH:18])=[O:17])(=[O:9])=[O:8] | 1 |
FC(C=1C=C(C=C(C1)C(F)(F)F)C(=O)N1C[C@@H]2N(C[C@H]1CC1=CNC3=CC=CC=C13)C[C@H](CC2)O)(F)F>CC#N.c3c(P(c1ccccc1)c2ccccc2)cccc3.C(Br)(Br)(Br)Br>FC(C=1C=C(C=C(C1)C(F)(F)F)C(=O)N1C[C@@H]2N(C[C@H]1CC1=CNC3=CC=CC=C13)CC(CC2)Br)(F)F | 3 |
COC=1C=C(C=CC1OC)C=CC(=O)C1=CC(=CC=C1)O>[HH].C(C)(=O)OCC.[Pd].CC(=O)C>COC=1C=C(C=CC1OC)CCC(=O)C1=CC(=CC=C1)O | 3 |
SCCNC(C)=O.C(C=C)N(C(=O)C1CCN(CC1)C1=NC(=C(C(=O)OCC)C=C1C#N)OS(=O)(=O)C(F)(F)F)S(=O)(=O)CC1=CC=CC=C1>O1CCOCC1.C(C)(C)N(C(C)C)CC.[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.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1... | 3 |
OC1=CC(=C(C(=C1)C)C1=CC(=CC=C1)COC1=CC=C(C=C1)C1(COC1)CC(=O)OCC)C.CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]1COCC1>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>CC1=C(C(=CC(=C1)OC[C@H]1COCC1)C)C1=CC(=CC=C1)COC1=CC=C(C=C1)C1(COC1)CC(=O)OCC | 3 |
C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)OCC1=CC=CC=C1)C(=O)O.N12C[C@@H](C(CC1)CC2)O>C1CCCO1.C1(CCCCC1)N=C=NC1CCCCC1.OC1=CC=CC=2NN=NC21>C(C1=CC=CC=C1)OC1=CC=C(C=C1)C[C@@H](C(=O)O[C@H]1CN2CCC1CC2)NC(=O)OC(C)(C)C | 3 |
C(C)OC(C(=CNC1=CC(=C(C=C1)OC)OC)C#N)=O>C1(=CC=CC=C1)OC1=CC=CC=C1>COC=1C=C2C(C(=CNC2=CC1OC)C#N)=O | 3 |
C(=O)([O-])O.[Na+].C([O:9][C:10]1[CH:18]=[CH:17][CH:16]=[C:15]2[C:11]=1[CH:12]=[C:13]([C:30]([O:32][CH3:33])=[O:31])[N:14]2[S:19]([C:22]1[CH:27]=[CH:26][C:25]([Cl:28])=[C:24]([Cl:29])[CH:23]=1)(=[O:21])=[O:20])(=O)C.Cl>CO>[Cl:29][C:24]1[CH:23]=[C:22]([S:19]([N:14]2[C:15]3[C:11](=[C:10]([OH:9])[CH:18]=[CH:17][CH:16]=3)[... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([S:9][CH2:10][CH2:11][NH:12][C:13](=[O:16])[O:14][CH3:15])=[CH:5][CH:4]=1.C=O.[C:19]1(C)C=CC(S(O)(=O)=O)=CC=1>C1C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[S:9][CH2:10][CH2:11][N:12]([C:13]([O:14][CH3:15])=[O:16])[CH2:19][C:7]=2[CH:8]=1 | 1 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH2:9][CH2:10][C:11]([OH:13])=O)=[CH:5][CH:4]=1)#[N:2].CN1CCOCC1.ClC(OCC(C)C)=O.[F:29][C:30]([F:45])([F:44])[C:31]([NH:33][C:34]1[CH:35]=[C:36]2[C:41](=[CH:42][CH:43]=1)[NH:40][CH2:39][CH2:38][CH2:37]2)=[O:32]>O1CCCC1.C(OCC)(=O)C>[C:1]([C:3]1[CH:4]=[CH:5][C:6]([CH2:9][CH2:10][C:11]([N:40... | 1 |
FC1=C(C=CC(=C1)F)[C@@]1(CO[C@@H]([C@H]1CO)C)NC(=S)NC(C1=CC=CC=C1)=O>>FC1=C(C=CC(=C1)F)[C@@]12N=C(SC[C@@H]1[C@H](OC2)C)NC(C2=CC=CC=C2)=O | 5 |
Cl.[CH2:2]([O:4][C:5](=[O:39])[CH2:6][C@H:7]([C:17](=[O:38])[NH:18][C@H:19]1[CH2:35][C:34]2=[CH:36][N:27]([C:28]3[C:33]2=[CH:32][CH:31]=[CH:30][CH:29]=3)[CH2:26][CH2:25][O:24][CH2:23][CH2:22][NH:21][C:20]1=[O:37])[CH2:8][CH2:9][CH2:10][C:11]1[CH:16]=[CH:15][N:14]=[CH:13][CH:12]=1)[CH3:3]>C(Cl)Cl>[CH2:2]([O:4][C:5](=[O:... | 1 |
C(C)(C)(C)OC(CN(C1=NC(=CC=C1)C(NS(=O)(=O)C1=NC=CC=C1)CC1=CC=C(C=C1)NC1=CC=CC=C1)C(=O)OC(C)(C)C)=O>>C1(=CC=CC=C1)NC1=CC=C(CC(C2=CC=CC(=N2)NCC(=O)O)NS(=O)(=O)C2=NC=CC=C2)C=C1 | 5 |
C(=O)(OC(C)(C)C)N[C@@H](CCCN)C(=O)O.C(C=C)OC([C@@H](NC(=O)OC(C)(C)C)CC1=CC=C(C=C1)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-])=O>ClCCl>C(C=C)OC([C@H](CC1=CC=C(OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)C=C1)NC(=O)OC(C)(C)C)=O | 3 |
BrC1=CC(=C(C=C1)N1C=NN(C1=O)C)F.C[C@H]1CN(CCN1C1=NC=C(C=N1)B1OC(C(O1)(C)C)(C)C)C(=O)OC(C)(C)C>N(C)(C)C=O.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>FC=1C=C(C=CC1N1C=NN(C1=O)C)C=1C=NC(=NC1)N1[C@H](CN(C... | 3 |
[N+](=O)([O-])C1=C(C=CC(=C1)[N+](=O)[O-])F.COC=1C(=C(C(C2=CC=CC=C2)(C2=CC=CC=C2)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C(=O)NC(=O)C=C2)ONCCCCCC)O)C=CC1)OC>CO[H]>COC=1C(=C(C(C2=CC=CC=C2)(C2=CC=CC=C2)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N2C(=O)NC(=O)C=C2)ON(C2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])CCCCCC)O)C=CC1)OC | 3 |
C(C(C)C)(=O)OC(C(C)C)=O.NC=1NC(C=2N=CN(C2N1)[C@H]1[C@@]([C@@H]2O[Si](O[Si](OC[C@H]2O1)(C(C)C)C(C)C)(C(C)C)C(C)C)(SCC1=CC=C(C=C1)OC)CC(=O)OCC)=O>c1ccncc1.CCN(CC)CC.[Cl-].[NH4+]>C(C(C)C)(=O)NC=1NC(C=2N=CN(C2N1)[C@H]1[C@@]([C@@H]2O[Si](O[Si](OC[C@H]2O1)(C(C)C)C(C)C)(C(C)C)C(C)C)(SCC1=CC=C(C=C1)OC)CC(=O)OCC)=O | 3 |
C(C)(C)(C)OC(=O)N(C=1C(=NC=C(N1)C=1C=NN(C1)CCO)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1=C(C=CC=C1Cl)Cl>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.C(O)([O-])=O.[Na+].[O-]S(=O)(=S)[O-].[Na+].[Na+]>C(C)(C)(C)OC(=O)N(C=1C(=NC=C(N1)C=1C=NN(C1)CC=O)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC1=C(C=CC=C1Cl)Cl | 3 |
[N:1]1[CH:6]=[CH:5][C:4]([C:7]2[S:11][C:10]([C:12]([OH:14])=O)=[CH:9][CH:8]=2)=[CH:3][CH:2]=1.[NH2:15][CH2:16][CH2:17][C:18]1[CH:19]=[C:20]([OH:24])[CH:21]=[CH:22][CH:23]=1>>[OH:24][C:20]1[CH:19]=[C:18]([CH2:17][CH2:16][NH:15][C:12]([C:10]2[S:11][C:7]([C:4]3[CH:3]=[CH:2][N:1]=[CH:6][CH:5]=3)=[CH:8][CH:9]=2)=[O:14])[CH:... | 2 |
[NH2:1][C:2]1[CH:22]=[CH:21][C:5]([CH2:6][N:7]2[N:12]=[C:11]([C:13]3[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=3)[CH2:10][S:9][C:8]2=[O:20])=[CH:4][CH:3]=1.C([O:25][C:26](=O)[CH2:27][S:28][CH3:29])C.C(OCl)(C)(C)C.C(N(CC)CC)C.Cl.[OH-].[Na+]>CC#N.C1COCC1.C(Cl)Cl>[Cl:19][C:16]1[CH:17]=[CH:18][C:13]([C:11]2[CH2:10][S:9]... | 1 |
[CH2:1]([C:3]1[CH:4]=[C:5]([CH:8]=O)[NH:6][N:7]=1)[CH3:2].[CH3:10][O:11][C:12]1[CH:17]=[CH:16][C:15]([NH2:18])=[C:14]([NH2:19])[CH:13]=1.S(S([O-])=O)([O-])(=O)=O.[Na+].[Na+]>C(O)C>[CH2:1]([C:3]1[CH:4]=[C:5]([C:8]2[NH:18][C:15]3[CH:16]=[CH:17][C:12]([O:11][CH3:10])=[CH:13][C:14]=3[N:19]=2)[NH:6][N:7]=1)[CH3:2] | 1 |
N1=C(N)N=C(N)N=C1N>C=O>C=O.N1=C(N)N=C(N)N=C1N | 3 |
ClC1=CC(=NC=C1)CN>ClCCl.c1ccncc1.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F>ClC1=CC=2N(C=C1)C(=NC2)C(F)(F)F | 3 |
FC(C1=CC(=NC=C1)CN)(F)F.FC(CN1N=NC(=C1)C(=O)O)CCC=1SC(=NN1)NC(CC1=NC=CC=C1)=O>>FC(CN1N=NC(=C1)C(=O)NCC1=NC=CC(=C1)C(F)(F)F)CCC=1SC(=NN1)NC(CC1=NC=CC=C1)=O | 5 |
COC(C1=C(C(=CC=C1)C#CC1=CC=NC=C1)Br)=O>>N1(C=NC=C1)C1=C(C(=O)O)C=CC=C1C#CC1=CC=NC=C1 | 5 |
BrCC(=O)C1=CC=C(C=C1)Br.N1(CCOCC1)C(N)=S>CN(C(C)=O)C>BrC1=CC=C(C=C1)C=1N=C(SC1)N1CCOCC1 | 3 |
N(=[N+]=[N-])CCCO.C(#N)C(CCC(=O)O)(C)SC(C1=CC=CC=C1)=S>>C(#N)C(CCC(=O)OCCCN=[N+]=[N-])(C)SC(C1=CC=CC=C1)=S | 5 |
BrC(C(=O)OCC)(C)C.SC1=CC(=C(C(=O)OC)C=C1[N+](=O)[O-])C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)OC(C(C)(C)SC1=CC(=C(C(=O)OC)C=C1[N+](=O)[O-])C)=O | 3 |
C[Si](Cl)(Cl)C.C1(CC1)C1C(=CC2=CC=CC=C12)Br>C1CCCO1.[Mg].BrCCBr>C[Si](C=1CC2=CC=CC=C2C1C1CC1)(C=1CC2=CC=CC=C2C1C1CC1)C | 3 |
COC(\C=C\OC)=O.COC1=C(C(=CC=C1)OC)OC>O.Cl.C(C)(=O)OCC.C(C)(=O)O>COC1=C(C=CC(=C1OC)OC)/C=C/C(=O)OC | 3 |
[NH2:1][C:2]1[N:7]=[C:6]([N:8]2[CH:17]([CH3:18])[CH2:16][C:15]3[C:10](=[CH:11][C:12]([C:19]4[CH:24]=[CH:23][N:22]=[C:21]([C:25](O)=[O:26])[CH:20]=4)=[CH:13][CH:14]=3)[CH2:9]2)[CH:5]=[C:4]([N:28]2[CH2:33][CH2:32][N:31]([CH3:34])[CH2:30][CH2:29]2)[N:3]=1.[CH3:35][N:36]([CH3:42])[CH:37]1[CH2:41][CH2:40][NH:39][CH2:38]1>>[... | 1 |
NC1=CC=CC=C1.C(#N)C=1C=NC=CC1>CS(=O)C.[H-].[Na+]>C1(=CC=CC=C1)NC(=N)C=1C=NC=CC1 | 3 |
COC(C[C@@H]1COC2=C1C=CC(=C2)O)=O>>COC(C[C@@H]1COC2=C1C=C(C(=C2)O)Br)=O | 5 |
[OH-:1].[K+].[CH:3]([O:6][C:7]1[CH:15]=[C:14]([O:16][CH:17]([CH3:19])[CH3:18])[CH:13]=[C:12]2[C:8]=1[C:9](=[O:21])C(=O)[NH:11]2)([CH3:5])[CH3:4].OO.Cl>O>[NH2:11][C:12]1[CH:13]=[C:14]([O:16][CH:17]([CH3:18])[CH3:19])[CH:15]=[C:7]([O:6][CH:3]([CH3:4])[CH3:5])[C:8]=1[C:9]([OH:21])=[O:1] | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:24]([F:27])([F:26])[F:25])[C:5]2[N:6]([N:9]=[C:10]([CH2:12][CH2:13][C:14]3[NH:18][N:17]=[C:16]([N:19]4[CH2:23][CH2:22][CH2:21][CH2:20]4)[N:15]=3)[N:11]=2)[C:7]=1[CH3:8].[CH:28]1(B(O)O)[CH2:30][CH2:29]1.N1C=CC=CC=1.C(N(CC)CC)C>O1CCCC1.C([O-])(=O)C.[Cu+2].C([O-])(=O)C>[Cl:1][C:2]1[CH:3]=[C:4](... | 1 |
COC(=O)C1=CC2=C(OC(=C2)C)C=C1>>C(=O)(O)C1=CC2=C(OC(=C2)C)C=C1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]#[C:9][C:10]2[CH:38]=[CH:37][C:13]([CH2:14][N:15]([C:24]3[CH:36]=[CH:35][C:27]4[O:28]C(C)(C)[O:30][C:31](=[O:32])[C:26]=4[CH:25]=3)[C:16](=[O:23])[CH2:17][C:18]3[S:19][CH:20]=[CH:21][CH:22]=3)=[CH:12][CH:11]=2)=[CH:4][CH:3]=1.[OH-].[Na+]>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]#[C:9][C:... | 1 |
O[C@@H]1[C@]2(CCC(C(=C2CCC1)C)=O)C1=CC=C(C=C1)OC>>O[C@@H]1[C@]2(CCC([C@H]([C@@H]2CCC1)C)=O)C1=CC=C(C=C1)OC | 5 |
[CH2:1]([S:3]([C:6]1[CH:11]=[CH:10][C:9]([F:12])=[CH:8][CH:7]=1)(=[O:5])=[O:4])[CH3:2].[N+:13]([O-])([O-:15])=[O:14].[K+]>S(=O)(=O)(O)O>[CH2:1]([S:3]([C:6]1[CH:11]=[CH:10][C:9]([F:12])=[C:8]([N+:13]([O-:15])=[O:14])[CH:7]=1)(=[O:4])=[O:5])[CH3:2] | 1 |
[CH3:1][N:2]1[C:10]([CH3:11])=[C:9]2[C:4]([CH:5]=[CH:6][C:7]([N:12]3[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][C:13]3=[O:19])=[CH:8]2)=[N:3]1.[Br:20][C:21]1[CH:22]=[CH:23][C:24]([CH2:27]O)=[N:25][CH:26]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O>O1CCCC1>[Br:20][C:21]1[CH:22]=[CH:23][C:24]([CH2:27][O:18][C:15]2[CH:16]=[CH:1... | 1 |
C(C)OP(=O)(OCC)ON1N=NC2=C(C1=O)C=CC=C2.N[C@H]([C@H](C[C@@H](CC1=CC=C(C=C1)C1=NC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(OC)=O)O)CC1=CC=CC=C1.CC([C@@H](C(=O)O)N1C(NCC1)=O)(C)C>C1CCCO1.C(C)(C)N(C(C)C)CC>CC([C@@H](C(=O)N[C@H]([C@H](C[C@@H](CC1=CC=C(C=C1)C1=NC=CC=C1)NC(=O)[C@H](C(C)(C)C)NC(OC)=O)O)CC1=CC=CC=C1)N1C(NCC1)=O)(C)C | 3 |
FC1=C(CBr)C(=C(C(=C1F)C(F)(F)F)F)F.NC=1C=CC(=C(C(=O)O)C1)OC(CC)=O>>C(CC)(=O)OC1=C(C(=O)O)C=C(C=C1)NCC1=C(C(=C(C(=C1F)F)C(F)(F)F)F)F | 5 |
C1(CC1)OC1=C(C(=NC=C1)F)C(=O)OCC>O.C1CCCO1.[OH-].[Li+]>C1(CC1)OC1=C(C(=NC=C1)F)C(=O)O | 3 |
[Cl:1][C:2]1[N:3]=[C:4]([O:10][CH3:11])[C:5]([NH2:9])=[N:6][C:7]=1[Cl:8].[Cl:12][C:13]1[C:14]([CH3:23])=[C:15]([S:19](Cl)(=[O:21])=[O:20])[CH:16]=[CH:17][CH:18]=1>>[Cl:12][C:13]1[C:14]([CH3:23])=[C:15]([S:19]([NH:9][C:5]2[C:4]([O:10][CH3:11])=[N:3][C:2]([Cl:1])=[C:7]([Cl:8])[N:6]=2)(=[O:21])=[O:20])[CH:16]=[CH:17][CH:1... | 1 |
[C:1]12([NH2:11])[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.[S:12]1[CH:16]=[CH:15][C:14]2[CH:17]=[C:18]([CH:21]=O)[CH:19]=[CH:20][C:13]1=2>>[S:12]1[CH:16]=[CH:15][C:14]2[CH:17]=[C:18]([CH2:21][NH:11][C:1]34[CH2:8][CH:7]5[CH2:6][CH:5]([CH2:4][CH:3]([CH2:9]5)[CH2:2]3)[CH2:10]4)[CH:19]=[CH:20][C... | 2 |
ClC(=O)OCC1=CC=CC=C1.Cl.COC(=O)C1=CC=C2CCNCC2=C1>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.C(O)([O-])=O.[Na+]>C1N(CCC2=CC=C(C=C12)C(=O)OC)C(=O)OCC1=CC=CC=C1 | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)CS.BrC=1C=NN(C1)C(C)C>>C(C)(C)N1N=CC(=C1)SCC1CCN(CC1)C(=O)OC(C)(C)C | 5 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([CH2:11][CH2:12]Cl)[N:6]=[CH:5]2.[I-].[K+].[NH:16]1[CH2:21][CH2:20][O:19][CH2:18][CH2:17]1>CN1C(=O)CCC1>[Br:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([CH2:11][CH2:12][N:16]1[CH2:21][CH2:20][O:19][CH2:18][CH2:17]1)[N:6]=[CH:5]2 | 1 |
ClC=1C(=NC=C(N1)Cl)C#N>CCO[H].C(C)(C)N(C(C)C)CC>ClC=1C(=NC=C(N1)N1CCCC2NCCCC12)C#N | 3 |
[Na].C(CC(=O)OCC)(=O)OCC.C(C1=CC=CC=C1)NC(=O)N>CCO[H]>C(C1=CC=CC=C1)N1C(NC(CC1=O)=O)=O | 3 |
NCC1=CC(=C(C=C1)NS(=O)(=O)C)F.C1(=CC=CC=C1)C1=NOC2(C1)CCC(CC2)C(=O)O>>FC=1C=C(CNC(=O)C2CCC3(CC(=NO3)C3=CC=CC=C3)CC2)C=CC1NS(=O)(=O)C | 5 |
ClC1=C(C=CC=C1)SCC(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>ClC1=C(C=CC=C1)SCC(=O)O | 3 |
FC1=CC(=C(CN2N=CC(=C2)CNC2=NC=3N([C@H](C(NC3C(=N2)C)=O)C)C)C=C1)OC>CO[H].ClCCl.B(Br)(Br)Br>FC1=CC(=C(CN2N=CC(=C2)CNC2=NC=3N([C@H](C(NC3C(=N2)C)=O)C)C)C=C1)O | 3 |
[F:1][C:2]1[C:10]([CH3:11])=[CH:9][C:5]([C:6]([OH:8])=O)=[CH:4][N:3]=1.[CH:12]1([C:15]2[CH:16]=[C:17]([CH3:27])[C:18]([N:21]3[CH2:26][CH2:25][NH:24][CH2:23][CH2:22]3)=[N:19][CH:20]=2)[CH2:14][CH2:13]1>>[CH:12]1([C:15]2[CH:16]=[C:17]([CH3:27])[C:18]([N:21]3[CH2:22][CH2:23][N:24]([C:6]([C:5]4[CH:4]=[N:3][C:2]([F:1])=[C:1... | 1 |
C(CS)(=O)OCC.ClC1=C(N)C=C(C=C1)[N+](=O)[O-]>>[N+](=O)([O-])C1=CC2=C(SCC(N2)=O)C=C1 | 5 |
FC1=C(C(=O)NC(C)C2=CN=C(N=N2)NC2=CC=C(C=C2)OC)C=CC=C1>>FC1=C(C=CC=C1)C1=NC(=C2C=NC(=NN21)NC2=CC=C(C=C2)OC)C | 5 |
CC(CCNC1=C(C=CC(=N1)C(=O)OCC)[N+](=O)[O-])(C)[N+](=O)[O-]>CO[H].[HH].C(C)(=O)OCC.[Pd]>NC(CCN1C=NC=2C1=NC(=CC2)C(=O)OCC)(C)C | 3 |
N(=[N+]=[N-])CC(=O)OC.C(#C)[Sn](CCCC)(CCCC)CCCC>>C(CCC)[Sn](C=1N=NN(C1)CC(=O)OC)(CCCC)CCCC | 5 |
COC=1C=C(C=CC1[N+](=O)[O-])N1C[C@](CCC1)(C(=O)N)C>CCO[H].[HH].[Pd]>NC1=C(C=C(C=C1)N1C[C@](CCC1)(C(=O)N)C)OC | 3 |
C[Si]([N-:5][Si](C)(C)C)(C)C.[Li+].Cl[CH:12]([B:15]1[O:19][C:18]([CH3:21])([CH3:20])[C:17]([CH3:23])([CH3:22])[O:16]1)[CH2:13][CH3:14].[F:24][C:25]([F:30])([F:29])[C:26]([OH:28])=[O:27]>O1CCCC1>[F:24][C:25]([F:30])([F:29])[C:26]([OH:28])=[O:27].[CH2:13]([CH:12]([B:15]1[O:19][C:18]([CH3:21])([CH3:20])[C:17]([CH3:23])([C... | 1 |
CI.FC(C1=NN(C=C1NC(OC(C)(C)C)=O)C1CCC(CC1)CO)F>N(C)(C)C=O.O.[H-].[Na+]>FC(C1=NN(C=C1N(C(OC(C)(C)C)=O)C)C1CCC(CC1)CO)F | 3 |
[CH3:1][O:2][CH:3]([O:21][CH3:22])[CH2:4][N:5]1[C:10]([C:11]([O:13][CH3:14])=[O:12])=[C:9]([O:15][CH3:16])[C:8](=[O:17])[C:7]([C:18]([OH:20])=O)=[CH:6]1.C(N(C(C)C)CC)(C)C.[F:32][C:33]1[CH:40]=[C:39]([F:41])[CH:38]=[CH:37][C:34]=1[CH2:35][NH2:36].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>>[F:32][C:33]1[CH:4... | 2 |
[C:1]([N:3]=[C:4]([C:9]1[CH:10]=[N:11][CH:12]=[CH:13][CH:14]=1)OC(C)C)#[N:2].[CH3:15][O:16][C:17]1[CH:24]=[CH:23][C:20]([CH2:21][NH2:22])=[CH:19][CH:18]=1>CO>[C:1]([NH:3][C:4]([C:9]1[CH:10]=[N:11][CH:12]=[CH:13][CH:14]=1)=[N:22][CH2:21][C:20]1[CH:23]=[CH:24][C:17]([O:16][CH3:15])=[CH:18][CH:19]=1)#[N:2] | 1 |
OC(C1=C(C=NC=2N(C(N(C(C21)=O)CCCOC2OCCCC2)=O)C)OC2=CC(=CC=C2)C(F)(F)F)C2=CC=C(C=C2)C(F)(F)F>>C(=O)OCCCN1C(N(C2=C(C1=O)C(=C(C=N2)OC2=CC(=CC=C2)C(F)(F)F)CC2=CC=C(C=C2)C(F)(F)F)C)=O | 5 |
C1(CCC1)C1=CC(=C(C(=O)N)C=C1C1=NN=C(N1)OCC)C>>C1(CCC1)C1=CC(=C(C(=O)O)C=C1C1=NN=C(N1)OCC)C | 5 |
[F:1][C:2]1([F:59])[C:6]2[N:7]([CH2:14][C:15]([NH:17][C@H:18]([C:28]3[C:33](C4C=CC=C5C=4N(C)N=C5NS(C)(=O)=O)=[CH:32][CH:31]=[C:30]([C:49]#[C:50][C:51]4([OH:57])[CH2:56][CH2:55][O:54][CH2:53][CH2:52]4)[N:29]=3)[CH2:19][C:20]3[CH:25]=[C:24]([F:26])[CH:23]=[C:22]([F:27])[CH:21]=3)=[O:16])[N:8]=[C:9]([C:10]([F:13])([F:12])... | 2 |
ClCSC.C(C)(C)(C)OC(=O)N1CC2=CC(=CC=C2CC1)O>N(C)(C)C=O.[H-].[Na+]>C(C)(C)(C)OC(=O)N1CC2=CC(=CC=C2CC1)OCSC | 3 |
[N+](=O)([O-])C1=CC=C(C(=O)OC(C#C[Si](C(C)C)(C(C)C)C(C)C)(C(F)(F)F)C2CC2)C=C1>O.C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>[N+](=O)([O-])C1=CC=C(C(=O)OC(C#C)(C(F)(F)F)C2CC2)C=C1 | 3 |
Cl[C:2]1[C:3]2[CH:10]=[CH:9][N:8]([S:11]([C:14]3[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=3)(=[O:13])=[O:12])[C:4]=2[N:5]=[CH:6][N:7]=1.[IH:21]>O>[I:21][C:2]1[C:3]2[CH:10]=[CH:9][N:8]([S:11]([C:14]3[CH:19]=[CH:18][C:17]([CH3:20])=[CH:16][CH:15]=3)(=[O:13])=[O:12])[C:4]=2[N:5]=[CH:6][N:7]=1 | 1 |
[Cl:1][C:2]1[N:7]=[CH:6][C:5]([OH:8])=[C:4]([CH3:9])[CH:3]=1.Br[CH2:11][CH:12]1[CH2:14][CH2:13]1>>[Cl:1][C:2]1[CH:3]=[C:4]([CH3:9])[C:5]([O:8][CH2:11][CH:12]2[CH2:14][CH2:13]2)=[CH:6][N:7]=1 | 1 |
C(C)(C)(C)[Si](C)(C)Cl.NC=1C2=C(N=CN1)N(C=C2C)[C@H]2C[C@@H]([C@H](O2)CO)O>N(C)(C)C=O.c1cnc[nH]1>[Si](C)(C)(C(C)(C)C)O[C@H]1C[C@@H](O[C@@H]1CO[Si](C)(C)C(C)(C)C)N1C=C(C2=C1N=CN=C2N)C | 3 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][N:8]=[C:9]([F:12])[CH:10]=2)[N:5]=[CH:4][C:3]=1[C:13]#[N:14].[OH:15][C:16]1[CH:17]=[C:18]([CH:20]=[CH:21][C:22]=1[CH3:23])[NH2:19].C(=O)(O)[O-].[Na+]>C(O)C.[Cl-].[Na+].O>[F:12][C:9]1[CH:10]=[C:11]2[C:6](=[CH:7][N:8]=1)[N:5]=[CH:4][C:3]([C:13]#[N:14])=[C:2]2[NH:19][C:18]1[CH:20]=[CH:21][C:22... | 1 |
C1(CC1)B(O)O.N1C(=NC2=C1C=CC=C2)[C@@H]2[C@H](C2)C(=O)O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C>>C1(CC1)N1C(=NC2=C1C=CC=C2)[C@@H]2[C@H](C2)C(=O)O[C@H]2[C@@H](CC[C@H](C2)C)C(C)C | 5 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[NH:8][C:7](=[O:12])[CH2:6][CH2:5]2.[CH:13]1([N:19]2[C:23]([CH2:24][CH2:25][CH2:26][CH2:27]Cl)=[N:22][N:21]=[N:20]2)[CH2:18][CH2:17][CH2:16][CH2:15][CH2:14]1.C(=O)([O-])[O-].[K+].[K+].[OH-].[Na+]>S([O-])([O-])=O.[Na+].[Na+].CO>[CH:11]1[C:2]([O:1][CH2:27][CH2:26][CH2:25][... | 1 |
[N:1]1[C:8](Cl)=[N:7][C:5](Cl)=[N:4][C:2]=1Cl.[C:10]1([NH:16][C:17]#[N:18])[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.[Na]>O1CCOCC1.O>[C:17]([N:16]([C:2]1[N:4]=[C:5]([N:16]([C:17]#[N:18])[C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[N:7]=[C:8]([N:16]([C:17]#[N:18])[C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[N:1]=1)[... | 1 |
ClCC=1OC(=CN1)CC>CC#N.O.[C-]#N.[K+]>C(C)C1=CN=C(O1)CC#N | 3 |
[C:1]([C:5]1[CH:6]=[C:7]([NH:26][C:27](=[O:57])[NH:28][CH2:29][C:30]2[CH:56]=[CH:55][CH:54]=[CH:53][C:31]=2[CH2:32][O:33][C:34]2[CH:39]=[C:38]([CH3:40])[N:37]([C:41]3[CH:42]=[C:43]([CH:47]=[CH:48][C:49]=3[CH3:50])[C:44]([OH:46])=O)[C:36](=[O:51])[C:35]=2[Cl:52])[N:8]([C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([O:16][CH2:17][... | 2 |
C(CC)S(=O)(=O)Cl.FC=1C(=NC=C(C1I)F)N>>FC=1C(=NC=C(C1I)F)N(S(=O)(=O)CCC)S(=O)(=O)CCC | 5 |
[C:1]([C:5]([O:8][C:9]([C:12]([S:15](F)(=[O:17])=[O:16])([F:14])[F:13])([F:11])[F:10])([F:7])[F:6])([F:4])([F:3])[F:2].[CH3:19][C:20]1[CH:25]=[C:24]([CH3:26])[CH:23]=[C:22]([CH3:27])[N:21]=1.C[OH:29]>C(Cl)Cl>[F:6][C:5]([F:7])([O:8][C:9]([F:11])([F:10])[C:12]([F:14])([F:13])[S:15]([O-:17])(=[O:29])=[O:16])[C:1]([F:4])([... | 2 |
C[C@H]([C@@H](C)O)O.NC1=C(SC=2N=C(N=C(C21)C2=CC(=C(C=C2)Cl)Cl)S(=O)C)C(=O)N>C1CCCO1.[H-].[Na+]>O[C@@H]([C@H](OC=1N=C(C2=C(N1)SC(=C2N)C(=O)N)C2=CC(=C(C=C2)Cl)Cl)C)C | 3 |
[OH:1][C:2]1[CH:11]=[CH:10][C:9]([N+:12]([O-:14])=[O:13])=[CH:8][C:3]=1[C:4]([O:6][CH3:7])=[O:5].[F:15][C:16]([F:32])([F:31])[C:17]1[CH:22]=[CH:21][C:20]([CH:23]([C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)O)=[CH:19][CH:18]=1.C1(C)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>CN(C=O)C>[F:15][C:16]([F:31])([F:32])... | 2 |
C(C)OC(=C)[Sn](CCCC)(CCCC)CCCC.ClC=1C=CC(NN1)=O>C1(=CC=CC=C1)C.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)OC(=C)C=1C=CC(NN1)=O | 3 |
[H-].[Na+].[OH:3][C:4]1[CH:8]=[C:7]([C:9]([O:11][CH3:12])=[O:10])[O:6][N:5]=1.Cl[CH2:14][C:15]1[N:16]=[C:17]([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[O:18][C:19]=1[CH3:20].O>CN(C)C=O>[CH3:20][C:19]1[O:18][C:17]([C:21]2[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=2)=[N:16][C:15]=1[CH2:14][O:3][C:4]1[CH:8]=[C:7]([C:9]([O... | 1 |
[NH2:1][C:2]1[C:7]([N+:8]([O-])=O)=[C:6]([N:11]2[CH2:16][CH2:15][N:14]([CH2:17][C:18]([NH:20][C:21]3[S:22][CH:23]=[CH:24][N:25]=3)=[O:19])[CH2:13][CH2:12]2)[C:5]([Cl:26])=[CH:4][N:3]=1.[N:27]1([CH2:33][CH2:34][O:35][C:36]2[CH:37]=[C:38]([CH:41]=[CH:42][CH:43]=2)[CH:39]=O)[CH2:32][CH2:31][O:30][CH2:29][CH2:28]1.[O-]S(S(... | 1 |
[Cl:1][C:2]1[S:19][C:5]2[NH:6][C:7](=S)[CH2:8][N:9]=[C:10]([C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=3[Cl:17])[C:4]=2[CH:3]=1.[C:20]([NH:25][NH2:26])(=O)[CH:21]([CH3:23])[OH:22]>CO>[Cl:1][C:2]1[S:19][C:5]2[N:6]3[C:20]([CH:21]([OH:22])[CH3:23])=[N:25][N:26]=[C:7]3[CH2:8][N:9]=[C:10]([C:11]3[CH:16]=[CH:15][CH:14]=[CH:1... | 1 |
[CH2:1]([C:8]1[C:9](=[O:18])[NH:10][N:11]([CH:16]=[O:17])[C:12]=1[CH:13]([CH3:15])[CH3:14])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(=O)([O-])[O-].[K+].[K+].[C:25]([O:31][C@@H:32]1[C@@H:37]([O:38][C:39](=[O:44])[C:40]([CH3:43])([CH3:42])[CH3:41])[C@H:36]([O:45][C:46](=[O:51])[C:47]([CH3:50])([CH3:49])[CH3:48])[C@@H:35... | 2 |
[F:1][C:2]1[CH:3]=[C:4]([CH:9]=[CH:10][CH:11]=1)[C:5](Cl)=[N:6][OH:7].[CH3:12][O:13][C:14](=[O:18])[CH2:15][C:16]#[N:17].C[O-].[Na+]>CO>[NH2:17][C:16]1[O:7][N:6]=[C:5]([C:4]2[CH:9]=[CH:10][CH:11]=[C:2]([F:1])[CH:3]=2)[C:15]=1[C:14]([O:13][CH3:12])=[O:18] | 1 |
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