smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[F:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([CH2:13][C:14]3[N:18]([CH3:19])[N:17]=[CH:16][N:15]=3)=[N:7][NH:8][C:9]2=[O:12])=[C:4]([NH:20][NH2:21])[CH:3]=1.[F:22][C:23]1[CH:30]=[CH:29][C:26]([CH:27]=O)=[CH:25][CH:24]=1>C(#N)C>[F:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([CH2:13][C:14]3[N:18]([CH3:19])[N:17]=[CH:16][N:15]=3)=[N:7][N... | 2 |
CS(=O)(=O)Cl.C1(CC1)CC1(CC(C1)CO)C#N>c1ccncc1>C1(CC1)CC1(CC(C1)CSCCC)C#N | 3 |
O1CCC(CC1)CN.ClC1=C(C=CC(=C1)Cl)NC1=NC=C(C(=N1)C(F)(F)F)C(=O)O>N(C)(C)C=O.Cl.CN(CCCN=C=NCC)C.O.ON1N=NC2=C1C=CC=C2.C(C)N1CCOCC1>O1CCC(CC1)CNC(=O)C=1C(=NC(=NC1)NC1=C(C=C(C=C1)Cl)Cl)C(F)(F)F | 3 |
OC=1C(=CC2=C(SC(=C2)C(=O)O)C1)OC>>OC=1C(=CC2=C(SC(=C2)C(=O)O)C1[N+](=O)[O-])OC | 5 |
ClC1=CC=C(C=C1)C(C)=O.C(CS)S>>ClC1=CC=C(C=C1)C1(SCCS1)C | 5 |
CC1=NC=2C=CC3=C(C2C(N1)=O)C=C(C=C3)C>>BrCC=1C=CC2=C(C=3C(NC(=NC3C=C2)C)=O)C1 | 5 |
COC=1C=C(C=CC1)C1=CC=C(C=C1)C(=O)OC>>OC=1C=C(C=CC1)C1=CC=C(C=C1)C(=O)O | 5 |
CI.FC(C=1C(=CNC(C1)=O)C(=O)NC=1C=C(C(=CC1N1C[C@@H](N(CC1)C)C)F)C1=CC(=C(C=C1)N1CCOCC1)F)F>N(C)(C)C=O.CO[H].C(=O)([O-])[O-].[Cs+].[Cs+]>FC(C=1C(=CN(C(C1)=O)C)C(=O)NC=1C=C(C(=CC1N1C[C@@H](N(CC1)C)C)F)C1=CC(=C(C=C1)N1CCOCC1)F)F | 3 |
C[C:2]1[CH:9]=[CH:8][C:5]([CH2:6][NH2:7])=[CH:4][CH:3]=1.[CH3:10][N:11]1[CH:15]2[CH2:16][C:17]([CH2:19][CH:12]1[CH2:13][CH2:14]2)=O.[CH3:20]O>C1(C)C=CC=CC=1.ClCCl>[CH3:20][CH:19]1[C@H:12]2[N:11]([CH3:10])[C@H:15]([CH2:14][CH2:13]2)[C:16](=[N:7][CH2:6][C:5]2[CH:4]=[CH:3][CH:2]=[CH:9][CH:8]=2)[CH2:17]1 | 1 |
[Cl-].[C:2]1([PH:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([OH:18])C=C.N1C=C[CH:22]=[CH:21][CH:20]=1>CCOCC>[CH2:20]([P:8](=[O:18])([C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1)[C:9]1[CH:10]=[CH:11][CH:12]=[CH:13][CH:14]=1)[CH:21]=[CH2:22] | 1 |
[CH3:1][N:2]1[CH:6]=[C:5]([NH2:7])[N:4]=[CH:3]1.[Cl:8][C:9]1[N:10]=[C:11](Cl)[C:12]2[S:17][CH:16]=[C:15]([CH3:18])[C:13]=2[N:14]=1>>[Cl:8][C:9]1[N:10]=[C:11]([NH:7][C:5]2[N:4]=[CH:3][N:2]([CH3:1])[CH:6]=2)[C:12]2[S:17][CH:16]=[C:15]([CH3:18])[C:13]=2[N:14]=1 | 2 |
O[C@H]1CN(CCC1)C(=O)OC(C)(C)C.NC1=NC=CC2=CC(=CC=C12)O>>C(C)(C)(C)OC(=O)N1CC(CCC1)OC=1C=C2C=CN=C(C2=CC1)N | 5 |
C[Si](C)(C)C=[N+]=[N-].CC1=C(C=C(C(=O)Cl)C=C1)[N+](=O)[O-]>ClCCl.Br>BrCC(=O)C1=CC(=C(C=C1)C)[N+](=O)[O-] | 3 |
C(C)(OC)(OC)OC.FC1=CC=C(C=C1)C(CC#N)=O>C(C)(=O)OC(C)=O>FC1=CC=C(C(=O)/C(/C#N)=C(\C)/OC)C=C1 | 3 |
C1(=CC=CC=C1)N1N=CC=C1>N(C)(C)C=O.P(=O)(Cl)(Cl)Cl>C1(=CC=CC=C1)N1N=CC(=C1)C=O | 3 |
NC=1C(=NC=C(C(=O)OC)C1)[N+](=O)[O-]>>COC(C1=CN=C(C(=C1)N)N)=O | 5 |
I[C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:9][C:10]([C:13]3[C:14]([C:19]4[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=4)=[N:15][O:16][C:17]=3[CH3:18])=[N:11][N:12]=2)=[CH:4][CH:3]=1.CC(C)([O-])C.[Na+].Cl.[F:32][C:33]1([F:39])[CH2:38][CH2:37][NH:36][CH2:35][CH2:34]1>C1(C)C=CC=CC=1>[F:32][C:33]1([F:39])[CH2:38][CH2:37][N:36]([C:2]2[CH:... | 1 |
[CH3:1][O:2][C:3]([C:5]12[CH2:14][CH:9]3[CH2:10][CH:11]([CH2:13][CH:7]([CH:8]3[NH:15][C:16](=[O:24])[C:17]3[CH:22]=[CH:21][CH:20]=[C:19]([NH2:23])[CH:18]=3)[CH2:6]1)[CH2:12]2)=[O:4].N1C=CC=CC=1.[F:31][C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][C:33]=1[S:38](Cl)(=[O:40])=[O:39]>C(Cl)Cl>[CH3:1][O:2][C:3]([C:5]12[CH2:14][CH:9]3... | 2 |
C([O:8][C:9]1[CH:10]=[CH:11][C:12]2[O:16][C:15]([CH:17]([NH:24][C:25]3[CH:30]=[CH:29][C:28]([C:31]([NH:33][CH2:34][CH2:35][C:36]([O:38][CH2:39][CH3:40])=[O:37])=[O:32])=[CH:27][CH:26]=3)[CH:18]3[CH2:23][CH2:22][CH2:21][CH2:20][CH2:19]3)=[C:14]([CH3:41])[C:13]=2[CH:42]=1)C1C=CC=CC=1>C(O)C.[Pt]=O>[CH:18]1([CH:17]([NH:24]... | 1 |
C[N+]1([O-])CC[O:5]CC1.Br[CH2:10][C:11]1[C:16]2[CH:17]=[CH:18][O:19][C:15]=2[CH:14]=[CH:13][C:12]=1[F:20].BrCC1C(F)=CC2C=COC=2C=1>C(#N)C>[F:20][C:12]1[C:11]([CH:10]=[O:5])=[C:16]2[CH:17]=[CH:18][O:19][C:15]2=[CH:14][CH:13]=1 | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[C:31](=[O:32])[N:30]([CH3:33])[C:12]2[N:13]([CH3:29])[C:14]3[C:19]([C:11]=2[CH:10]=1)=[CH:18][C:17]([C:20]1[N:21]([CH2:27][CH3:28])[N:22]=[C:23]([CH2:25][OH:26])[CH:24]=1)=[CH:16][CH:15]=3.Cl[CH2:35][CH2:36][N:37]1[CH2:41][CH2:40][CH2:39][CH2:38]1>>[ClH:1].[Cl:... | 1 |
[F:1][C:2]1([F:42])[O:6][C:5]2[CH:7]=[CH:8][C:9]([C:11]3([C:14]([NH:16][C@H:17]4[C:26]5[C:21](=[CH:22][C:23]([O:27][CH2:28][CH2:29][O:30][CH3:31])=[CH:24][CH:25]=5)[O:20][C@@H:19]([C:32]5[CH:33]=[C:34]([CH:39]=[CH:40][CH:41]=5)[C:35]([O:37]C)=[O:36])[CH2:18]4)=[O:15])[CH2:13][CH2:12]3)=[CH:10][C:4]=2[O:3]1.[OH-].[Li+]>... | 2 |
[C:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[C:9]1[CH:14]=[CH:13][C:12]([CH2:15][NH:16][C:17]2[C:26]([NH:27][C:28]([NH:30][CH2:31][CH3:32])=S)=[CH:25][CH:24]=[CH:23][C:18]=2[C:19]([O:21][CH3:22])=[O:20])=[CH:11][CH:10]=1)#[N:2].C([O-])(=O)C1C=CC=CC=1>>[CH2:31]([NH:30][C:28]1[N:16]([CH2:15][C:12]2[CH:13]=[CH:14][C:9]([... | 1 |
O=C1CN(CCC1C(=O)OCC)C(=O)OC(C)(C)C.O1C=NC=C1C1=CC=C(C=C1)NC(=N)N>CCO[H].CC[O-].[Na+]>OC=1C2=C(N=C(N1)NC1=CC=C(C=C1)C1=CN=CO1)CN(CC2)C(=O)OC(C)(C)C | 3 |
CSC1=NC=C(C(=N1)[C@@H]1OCCC1)C(=O)OC>O.C1CCCO1.O[Li].O>CSC1=NC=C(C(=N1)[C@@H]1OCCC1)C(=O)O | 3 |
[CH2:1]([NH:9][C:10]1[N:15]=[C:14]([N:16]2[CH2:21][CH2:20][CH2:19][N:18]3[C:22](=[O:32])[CH:23]=[C:24]([C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=4)[CH:25]=[C:17]23)[CH:13]=[CH:12][N:11]=1)[CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[Cl:33]C1C=CC=CC=1CCN>>[Cl:33][C:4]1[CH:5]=[CH:6][CH:7]=[CH:8][C:3]=1[CH2:2][CH2:... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][CH:9]=1)[CH:5]=[O:6].[CH2:10](O)[CH2:11][OH:12].C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=CC=CC=1>[Br:1][C:2]1[CH:3]=[C:4]([CH:5]2[O:12][CH2:11][CH2:10][O:6]2)[CH:7]=[CH:8][CH:9]=1 | 1 |
C1(CC1)C=O.C1CNCCC12CCCCC2>>C1(CC1)CN1CCC2(CC1)CCCCC2 | 5 |
BrC1=CN=C2N1N=CC(=N2)C(C)(C)O.FC=1C(=NC=C(C1)F)C=1C=C(C=CC1)B(O)O>>FC=1C(=NC=C(C1)F)C=1C=C(C=CC1)C1=CN=C2N1N=CC(=N2)C(C)(C)O | 5 |
[CH:1]1([C:4]2([C:9]3[CH:10]=[C:11]([CH2:14][OH:15])[S:12][CH:13]=3)[CH2:8][CH2:7][CH2:6][O:5]2)[CH2:3][CH2:2]1>C(Cl)Cl>[CH:1]1([C:4]2([C:9]3[CH:10]=[C:11]([CH:14]=[O:15])[S:12][CH:13]=3)[CH2:8][CH2:7][CH2:6][O:5]2)[CH2:2][CH2:3]1 | 2 |
[NH2:1][C:2]1[CH:24]=[CH:23][C:5]([CH2:6][NH:7][C:8]([NH:20][C:21]#[N:22])=[N:9][C:10]2[CH:19]=[CH:18][CH:17]=[C:16]3[C:11]=2[CH:12]=[CH:13][CH:14]=[N:15]3)=[CH:4][CH:3]=1.[Cl:25][C:26]1[CH:31]=[CH:30][C:29]([S:32](Cl)(=[O:34])=[O:33])=[CH:28][CH:27]=1.N1C=CC=CC=1>C(OCC)(=O)C>[Cl:25][C:26]1[CH:31]=[CH:30][C:29]([S:32](... | 1 |
C(C)(C)(C)OC(NC(CO)(C1=CC(=CC=C1)[N+](=O)[O-])C)=O>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>C(C)(C)(C)OC(NC(C=O)(C1=CC(=CC=C1)[N+](=O)[O-])C)=O | 3 |
C(C)(=O)OC(C)=O.CC1=CC=2C(C3=CC=CC=C3C(C2C=C1)=O)=O>>C(C)(=O)O.C(C)(=O)O.C1=C(C=CC=2C(C3=CC=CC=C3C(C12)=O)=O)C=O | 5 |
[Sn].C(Cl)/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C.[CH3:23][C:24]1[C:33]([CH3:34])=[C:32]2[C:27]([CH2:28][CH2:29][C:30]([CH2:36][CH2:37][CH2:38][CH:39]([CH2:41][CH2:42][CH2:43][CH:44]([CH2:46][CH2:47][CH2:48][CH:49]([CH3:51])[CH3:50])[CH3:45])[CH3:40])([CH3:35])[O:31]2)=[C:26]([CH3:52])[C:25]=1[OH:53].[C:54](OC(=O)C)(... | 1 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]2[C:11]3[S:12][C:13]([C:15]([NH:17][C:18]4[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=4[Cl:24])=O)=[CH:14][C:10]=3[CH2:9][CH2:8][O:7][C:6]=2[CH:25]=1.COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=S)=CC=1.C(Cl)Cl.[NH2:51][NH2:52]>O1CCOCC1.CO.C(=O)(O)[O-].[Na+]>[Br:1][C:2]1[CH:3]=[CH:4][C:5]2[C:11]3[S:12]... | 1 |
C[N+](=O)[O-].C1(=CC=CC=C1)OC(C1=CC=C(C=C1)S(=O)(=O)C)=O>>CS(=O)(=O)C1=CC=C(C=C1)C(C[N+](=O)[O-])=O | 5 |
ClC1=C(C=C2C=C(N(C2=C1)CC1=CC=C(O1)C(=O)OCC)C1=CC=CC=C1)OC>N>ClC1=C(C=C2C=C(N(C2=C1)CC1=CC=C(O1)C(=O)N)C1=CC=CC=C1)OC | 3 |
BrC1=CC=C(C=C1)C1=C(C=CC=C1)[N+](=O)[O-]>>BrC1=CC=2NC3=CC=CC=C3C2C=C1 | 3 |
[CH:1]([N:3]([C:10]1[C:15]([N+:16]([O-])=O)=[CH:14][CH:13]=[CH:12][C:11]=1[CH3:19])[CH2:4][C:5]([O:7][CH2:8][CH3:9])=[O:6])=[O:2]>CO>[NH2:16][C:15]1[CH:14]=[CH:13][CH:12]=[C:11]([CH3:19])[C:10]=1[N:3]([CH:1]=[O:2])[CH2:4][C:5]([O:7][CH2:8][CH3:9])=[O:6] | 1 |
OC[C@H](C[C@@H]1[C@H](O1)[C@H](C)[C@H](CC)O)C>>O[C@H]([C@@H](C)[C@@H]1[C@H](O1)C[C@@H](C=O)C)CC | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:22]=[C:23]([O:25][CH3:26])[CH:24]=1)[C:5]([NH:7][CH2:8][C:9]1[CH:19]=[CH:18][C:17]([C:20]#[N:21])=[CH:16][C:10]=1[O:11][CH2:12][C:13](O)=[O:14])=[O:6].[CH3:27][O:28][C:29](=[O:37])[C:30]1[CH:35]=[CH:34][CH:33]=[C:32]([NH2:36])[CH:31]=1>>[CH3:27][O:28][C:29](=[O:37])[C:30]1[CH:35]=[CH:34][CH... | 2 |
[NH2:1][CH2:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[C:14]([CH3:15])=[CH:13][CH:12]=[C:11]([NH:16][C:17]([C:19]3([C:22]4[CH:30]=[CH:29][C:25]5[O:26][CH2:27][O:28][C:24]=5[CH:23]=4)[CH2:21][CH2:20]3)=[O:18])[CH:10]=2)=[CH:5][CH:4]=1.[CH3:31][CH:32]([CH3:36])[CH2:33][CH:34]=O.COCCOC.[BH4-].[Na+]>ClCCl.O>[O:26]1[C:25]2[CH:29]=[C... | 1 |
CI.BrC=1C(=C(C=CC1)N1C(NC2=CC(=CC=C2C1=O)OC)=O)C>C1CCCO1.ClCCl.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C(=C(C=CC1)N1C(N(C2=CC(=CC=C2C1=O)OC)C)=O)C | 3 |
ClC(=O)OC.ClC1=CC=C(C=C1)SC1=C(NC2=NC=CC=C21)C2CCNCC2>C(Cl)(Cl)(Cl)[H].C(O)([O-])=O.[Na+]>ClC1=CC=C(C=C1)SC1=C(NC2=NC=CC=C21)C2CCN(CC2)C(=O)OC | 3 |
[N+:1]([C:4]1[C:5]([CH:14]([C:16]2[CH:21]=[CH:20][C:19]([C:22]([F:25])([F:24])[F:23])=[CH:18][CH:17]=2)[OH:15])=[CH:6][CH:7]=[C:8]2[C:13]=1[N:12]=[CH:11][CH:10]=[CH:9]2)([O-:3])=[O:2].C1C=C[NH+]=CC=1.C1C=C[NH+]=CC=1.[O-][Cr](O[Cr]([O-])(=O)=O)(=O)=O>C(Cl)Cl>[N+:1]([C:4]1[C:5]([C:14]([C:16]2[CH:21]=[CH:20][C:19]([C:22](... | 2 |
[CH3:1][C:2]1O[CH:4]=[CH:5][C:6](=[O:16])[C:7]=1[O:8]CC1C=CC=CC=1.Cl.[CH3:18][NH2:19].[OH-].[Na+].Cl>O.C(O)C>[OH:8][C:7]1[C:6](=[O:16])[CH:5]=[CH:4][N:19]([CH3:18])[C:2]=1[CH3:1] | 1 |
[CH3:1][N:2]1[C:10]2[C:5](=[C:6]([NH2:11])[CH:7]=[CH:8][CH:9]=2)[CH:4]=[N:3]1.[N:12]([C:15]1[CH:16]=[C:17]([CH:21]=[CH:22][C:23]=1[O:24][CH3:25])[C:18]([NH2:20])=[O:19])=[C:13]=[S:14].CS(C1C=CC(OC)=C(NC(NC2C=CC=C3C=2C=NN3C)=S)C=1)(=O)=O>>[CH3:25][O:24][C:23]1[CH:22]=[CH:21][C:17]([C:18]([NH2:20])=[O:19])=[CH:16][C:15]=... | 2 |
[NH2:1][C:2]1[N:7]=[C:6]([C:8]#[N:9])[C:5]([C:10]2[CH:15]=[CH:14][C:13](Br)=[CH:12][C:11]=2[F:17])=[N:4][CH:3]=1.[C:18]([NH:22][S:23]([C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=1B(O)O)(=[O:25])=[O:24])([CH3:21])([CH3:20])[CH3:19]>>[NH2:1][C:2]1[N:7]=[C:6]([C:8]#[N:9])[C:5]([C:10]2[CH:15]=[CH:14][C:13]([C:27]3[C:26]([S... | 1 |
C(CCCCCCCCCCCCCCCCC)O.C(C)(C)[Si](OC[C@@]1(OC1)C)(C(C)C)C(C)C>N(C)(C)C=O.C(C)OCC.[H-].[Na+].[Cl-].[NH4+].CC1OCCC1>C[C@@](COCCCCCCCCCCCCCCCCCC)(CO[Si](C(C)C)(C(C)C)C(C)C)O | 3 |
C1(=CC=C(C=C1)CCC(=O)C=1OC(=NN1)C1=NC(=CC=C1)Br)C1=CC=CC=C1.C1(=CC=CC=C1)CCCCCCC(=O)C1=NN=C(O1)C1=CC=CC(=N1)C(=O)OC>>C1(=CC=C(C=C1)CCC(=O)C1=NN=C(O1)C1=CC=CC(=N1)C(=O)OC)C1=CC=CC=C1 | 3 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=2[F:14])[N:5]=[C:4]([NH:15][CH:16]2[CH2:19][CH2:18][CH2:17]2)[N:3]=1.[CH3:20][S:21]([C:24]1[CH:25]=[C:26]([NH2:30])[CH:27]=[CH:28][CH:29]=1)(=[O:23])=[O:22].O>C1COCC1>[CH:16]1([NH:15][C:4]2[N:3]=[C:2]([NH:30][C:26]3[CH:27]=[CH:28][CH:29]=[C:24]([S:21]([CH3:2... | 2 |
C1(=CC=C(C=C1)S(=O)(=O)C#N)C.ClC1=CC=C(C=C1)CCC1=NSC(O1)=O>>ClC1=CC=C(C=C1)CCC1=NSC(=N1)S(=O)(=O)C1=CC=C(C=C1)C | 5 |
C(C)(C)(C)OC(=O)N1C[C@H](CCC1)NC1=NC=C(C(=N1)C1=CNC2=CC(=CC=C12)C(=O)OC)C(F)(F)F>CO[H].[OH-].[Li+]>C(C)(C)(C)OC(=O)N1C[C@H](CCC1)NC1=NC=C(C(=N1)C1=CNC2=CC(=CC=C12)C(=O)O)C(F)(F)F | 3 |
BrCC1=CC=C(C(=O)Cl)C=C1>CO[H].ClCCl.CCN(CC)CC>BrCC1=CC=C(C(=O)OC)C=C1 | 3 |
IC1=CC=C(C=C1)OC.OC1=CC=NC=C1>[Cu]I.N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC1=CC=C(C=C1)N1C(C=CC=C1)=O | 3 |
BrCC=CC#CC(C)(C)C>O.CC(=O)C.C([O-])([O-])=O.[Na+].[Na+]>CC(C#CC=CCO)(C)C | 3 |
[N+:1]([C:4]1[CH:19]=[CH:18][C:7]([CH2:8][C:9]2[CH:17]=[CH:16][C:12]([C:13](O)=[O:14])=[CH:11][CH:10]=2)=[CH:6][CH:5]=1)([O-:3])=[O:2].C(Cl)(=O)C([Cl:23])=O>ClCCl.CN(C)C=O>[Cl:23][C:13]([C:12]1[CH:16]=[CH:17][C:9]([CH2:8][C:7]2[CH:18]=[CH:19][C:4]([N+:1]([O-:3])=[O:2])=[CH:5][CH:6]=2)=[CH:10][CH:11]=1)=[O:14] | 1 |
[C:1]([O:13]C)(=O)[C:2]1[CH:11]=[CH:10][CH:9]=[C:4]([C:5]([O:7][CH3:8])=[O:6])[CH:3]=1.[CH3:15][C:16]([CH3:18])=[O:17].[H-].[Na+].Cl>C1(C)C=CC=CC=1.O>[CH3:8][O:7][C:5](=[O:6])[C:4]1[CH:9]=[CH:10][CH:11]=[C:2]([C:1](=[O:13])[CH2:15][C:16](=[O:17])[CH3:18])[CH:3]=1 | 1 |
[C:1]([C:3]1[CH:4]=[N:5][N:6]([CH3:9])[C:7]=1[CH3:8])#[CH:2].[NH2:10][C:11]1[C:19]([C:20]([NH:22][C@H:23]([C:25]2[N:34]([C:35]3[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=3)[C:33](=[O:41])[C:32]3[C:27](=[CH:28][CH:29]=[CH:30][C:31]=3Cl)[N:26]=2)[CH3:24])=[O:21])=[C:14]2[N:15]=[CH:16][CH:17]=[CH:18][N:13]2[N:12]=1.C(=O)([O-])... | 1 |
O1CCC(CC1)C(=O)Cl.O1C(OCCC1)C1=CC(=C(C=C1)C=1SC2=NC(=CC=C2N1)[Sn](C)(C)C)F>>O1C(OCCC1)C1=CC(=C(C=C1)C=1SC2=NC(=CC=C2N1)C(=O)C1CCOCC1)F | 5 |
C(C1=CC=CC=C1)OC(=O)N1CCC(CC1)CC(NC(CC1=C(C(=CC=C1)C(=O)OC(C)(C)C)OC)B1OC2(C3C(C(CC2O1)C3)(C)C)C)=O>>C(C)(C)(C)OC(C1=C(C(=CC=C1)CC(B1OC2(C3C(C(CC2O1)C3)(C)C)C)NC(CC3CCNCC3)=O)OC)=O | 5 |
NC1=CC=C(C=C1)C(C)=O.ClC=1C=CC2=C(CSC(=N2)SC)C1>C(CCC)O>C(C)(=O)C1=CC=C(NC2=NC3=C(CS2)C=C(C=C3)Cl)C=C1 | 3 |
BrC=1C=C2C(C(=O)OC2=O)=CC1.NCCOC=1C=C(C#N)C=CC1>CO[H].CCN(CC)CC>BrC=1C=C2C(N(C(C2=CC1)=O)CCOC=1C=C(C#N)C=CC1)=O | 3 |
C(C)(C)(C)OC(=O)N[C@H]1[C@@H](CN(CC1)C(=O)OCC1=CC=CC=C1)OS(=O)(=O)C>N(C)(C)C=O.[N-]=[N+]=[N-].[Na+].C(C)(=O)[O-].[Na+]>N(=[N+]=[N-])[C@@H]1CN(CC[C@@H]1NC(=O)OC(C)(C)C)C(=O)OCC1=CC=CC=C1 | 3 |
ClC1=C(C(=CC=C1)F)CCN.ClC1=NC(=NC(=C1)C=1C=NC(=CC1)OC)SC>C([O-])([O-])=O.[Na+].[Na+].CN1CCCC1>ClC1=C(C(=CC=C1)F)CCNC1=NC(=NC(=C1)C=1C=NC(=CC1)OC)SC | 3 |
NC1=C2N=C(N(C2=NC=N1)CCC(C1CCC1)NC(OC(C)(C)C)=O)SC1=CC2=C(OCO2)C=C1Br>Cl.C(C)(=O)OCC>NC(CCN1C2=NC=NC(=C2N=C1SC1=CC2=C(OCO2)C=C1Br)N)C1CCC1 | 3 |
C1CCC(CC1)(CC(=O)O)CN.Br>C(CCC)N(CCCC)CCCC.CC(=O)C.O>NCC1(CCCCC1)CC(=O)O | 3 |
BrC1CCN(CC1)C(=O)OC(C)(C)C.CC1=CC=C(C=C1)C1=C(C=C2C(=N1)C=NN2)C2=CC=C(C#N)C=C2>>C(#N)C1=CC=C(C=C1)C=1C=C2C(=NC1C1=CC=C(C=C1)C)C=NN2C2CCN(CC2)C(=O)OC(C)(C)C | 5 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH2:11][S:12]([N:15]2CCOC[CH2:16]2)(=[O:14])=[O:13])=[CH:6][CH:5]=1)([O-:3])=[O:2].CN>CO>[CH3:16][NH:15][S:12]([CH2:11][CH2:10][C:7]1[CH:8]=[CH:9][C:4]([N+:1]([O-:3])=[O:2])=[CH:5][CH:6]=1)(=[O:14])=[O:13] | 1 |
C(C1=CC=CC=C1)(=O)O[C@H]1[C@H](OC2=C(C=CC(=C2)COC(C)=O)CC2=CC(=C(C=C2)OC)F)O[C@@H]([C@H]([C@@H]1OC(C1=CC=CC=C1)=O)OC(C1=CC=CC=C1)=O)[C@H](OC(C1=CC=CC=C1)=O)C>>O([C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)[C@H](O)C)C1=C(C=CC(=C1)CO)CC1=CC(=C(C=C1)OC)F | 5 |
CN(C)[CH:3]=[O:4].N1[CH:10]=[CH:9]N=C1.[Si:11](Cl)([C:14]([CH3:17])([CH3:16])[CH3:15])([CH3:13])[CH3:12].C([O:21][CH2:22][CH3:23])C>>[Si:11]([O:21][CH:22]1[CH2:23][CH:3]([OH:4])[CH:10]=[CH:9]1)([C:14]([CH3:17])([CH3:16])[CH3:15])([CH3:13])[CH3:12] | 1 |
[CH2:1]([NH:4][CH2:5][CH2:6][O:7][C:8]1[CH:17]=[CH:16][CH:15]=[C:14]2[C:9]=1[C:10]([NH:18][C:19]1[CH:24]=[CH:23][C:22]([O:25][CH2:26][C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][N:28]=3)=[C:21]([Cl:33])[CH:20]=1)=[N:11][CH:12]=[N:13]2)[CH:2]=[CH2:3].[C:34](Cl)(=[O:36])[CH3:35]>>[CH2:1]([N:4]([CH2:5][CH2:6][O:7][C:8]1[CH:17]=[... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.N1CC(OCC1)C1=CC=C(C=C1)O>CC#N>OC1=CC=C(C=C1)C1CN(CCO1)C(=O)O | 3 |
CC1(C(NC(C2=C(C(=CC=C12)NC(C1=CC=CC=C1)=O)[N+](=O)[O-])=O)=O)C.CC1(C(NC(C2=C(C(=CC=C12)NC(C1=CC=CC=C1)=O)N)=O)=O)C>CO[H].Cl.[HH].[Pd]>Cl.CC1(N=CC2=C3C(C(CC2C1=O)=O)=NC(=N3)C3=CC=CC=C3)C | 3 |
[CH3:1][C:2]1[C:10]2[C:9](=[O:11])[CH:8]=[C:7]([C:12]3[CH:17]=[CH:16][C:15]([N:18]4[CH2:23][CH2:22][N:21]([C:24]([O:26][C:27]([CH3:30])([CH3:29])[CH3:28])=[O:25])[CH2:20][CH2:19]4)=[CH:14][CH:13]=3)[NH:6][C:5]=2[N:4]([C:31]2[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=2)[N:3]=1.[CH:37]1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.CO.... | 1 |
Cl[CH2:2][C:3]1[O:7][C:6]([C:8]([O:10][CH2:11][CH3:12])=[O:9])=[CH:5][CH:4]=1.CCN(CC)CC.[NH:20]1[CH2:25][CH2:24][O:23][CH2:22][CH2:21]1>ClCCl>[CH2:11]([O:10][C:8]([C:6]1[O:7][C:3]([CH2:2][N:20]2[CH2:25][CH2:24][O:23][CH2:22][CH2:21]2)=[CH:4][CH:5]=1)=[O:9])[CH3:12] | 1 |
CC1=NNC2=NC=NC(=C21)N.ClC=1C(=C(C(=C(C1)C(C)Cl)OCC)C1CN(C1)C(=O)OC(C)(C)C)F>>NC1=C2C(=NC=N1)N(N=C2C)C(C)C=2C(=C(C(=C(C2)Cl)F)C2CN(C2)C(=O)OC(C)(C)C)OCC | 5 |
[OH-].[Na+].C(OC([C:8]1([CH2:23][C:24]([O:26]CC)=[O:25])[C:14](=[O:15])[CH2:13][CH2:12][N:11]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[CH2:10][CH2:9]1)=O)C>O.C1COCC1>[C:19]([O:18][C:16]([N:11]1[CH2:12][CH2:13][C:14](=[O:15])[CH:8]([CH2:23][C:24]([OH:26])=[O:25])[CH2:9][CH2:10]1)=[O:17])([CH3:22])([CH3:2... | 1 |
FC=1C=C(C=C(C1)OC(C(F)F)(F)F)[C@@](CC1=CC=CC=C1)(C1=CC=C(C=C1)F)NC(CC(C)=O)=O>O.C(C)(=O)O.N(=O)[O-].[Na+]>FC=1C=C(C=C(C1)OC(C(F)F)(F)F)[C@@](CC1=CC=CC=C1)(C1=CC=C(C=C1)F)NC(C(C(C)=O)=NO)=O | 3 |
N1=CN=CC2=CC=CC=C12>S(O)(O)(=O)=O.IN1C(CCC1=O)=O>IC=1C=C2C=NC=NC2=CC1 | 3 |
FC=1C=C(CN2C(C=C(C=C2)OCC2=CC(=CC=C2)F)=O)C=CC1>BrBr.C(C)(=O)O>BrC=1C(N(C=CC1OCC1=CC(=CC=C1)F)CC1=CC(=CC=C1)F)=O | 3 |
S1C=CC=C1CC([NH:9][CH:10]1[C:39](=[O:40])[N:12]2[C:13]([C:23]([O:25][CH:26]([C:33]3[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=3)[C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)=[O:24])=[C:14]([CH2:18][O:19][C:20](=[O:22])[CH3:21])[C@H:15]([CH3:17])[S:16][C@H:11]12)=O.P(Cl)(Cl)(Cl)(Cl)Cl.OP([O-])([O-])=O.[K+].[K+].OP(O)(O)=O>... | 1 |
C(C)(C)(C)OC(=O)N1CC=2N(C=3C=CC=CC3C2C(=O)N2CCC(CC2)C2=C(C=CC=C2)OC)CC1>>Cl.COC1=C(C=CC=C1)C1CCN(CC1)C(=O)C1=C2N(C=3C=CC=CC13)CCNC2 | 5 |
C(C)(C)C1=CC(=NN1)NC=1C2=C(N=C(N1)N1C(CCC1)C(=O)O)CCC2>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.N1CCCCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)(C)C1=CC(=NN1)NC=1C2=C(N=C(N1)N1[C@H](CCC1)C(=O)N1CCCCC1)CCC2 | 3 |
CC1=NC=C(N1C)C=1C=C(C=CC1)N.ClC1=NC=NC=2C3=C(CCC12)C=CC=C3>>CN1C(=NC=C1C=1C=C(C=CC1)NC1=NC=NC=2C3=C(CCC12)C=CC=C3)C | 5 |
[CH3:1][N:2]1[CH:6]=[CH:5][N:4]=[C:3]1[C:7]1[CH:18]=[CH:17][C:10]([O:11][CH2:12][CH:13]([OH:16])[CH2:14]O)=[CH:9][CH:8]=1.N1C=CC=CC=1.Cl.CS(Cl)(=O)=O.CCOCC>O.CO.N1C=CC=CC=1>[CH3:1][N:2]1[CH:6]=[CH:5][N:4]=[C:3]1[C:7]1[CH:18]=[CH:17][C:10]([O:11][CH2:12][CH:13]2[O:16][CH2:14]2)=[CH:9][CH:8]=1 | 1 |
[CH:1]([C:4]1[CH:9]=[CH:8][C:7]([OH:10])=[CH:6][CH:5]=1)([CH3:3])[CH3:2].F[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[N+:18]([O-:20])=[O:19].[CH:21]([C:24]1[CH:37]=[CH:36][C:27]([O:28][C:29]2[CH:35]=[CH:34][CH:33]=[CH:32][C:30]=2[NH2:31])=[CH:26][CH:25]=1)([CH3:23])[CH3:22].[NH2:38][C:39]1[S:40][CH:41]=[CH:42][N:43]=... | 1 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[O:8][CH2:7][CH2:6][C:5]2=[O:12].Cl[CH2:14][C:15]1[CH:24]=[CH:23][C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[N:16]=1.[I-].[Na+].C(=O)([O-])[O-].[K+].[K+]>CCOC(C)=O.C(Cl)Cl.CC(C)=O>[N:16]1[C:17]2[C:22](=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH:23]=[CH:24][C:15]=1[CH2:14][O... | 1 |
NC1=C(C=C(C=C1)OC(F)(F)F)SSC1=C(N)C=CC(=C1)OC(F)(F)F.C(C)N1C(CC(CC1(C)C)=O)=O>>C(C)N1C(C2=C(NC3=C(S2)C=C(C=C3)OC(F)(F)F)CC1(C)C)=O | 5 |
[C:1]1(=[O:8])[CH2:6][CH2:5][CH2:4][C:3](=[O:7])[CH2:2]1.[CH3:9][N:10]([CH:12](OC)OC)[CH3:11]>>[CH3:9][N:10]([CH:12]=[C:2]1[C:3](=[O:7])[CH2:4][CH2:5][CH2:6][C:1]1=[O:8])[CH3:11] | 1 |
CSC(=NC#N)SC.CC=1C=C(N)C=CC1N1C=CC=C1>CCO[H]>C(#N)NC(=NC1=CC(=C(C=C1)N1C=CC=C1)C)SC | 3 |
[CH3:1][O:2][C:3]([CH:5]1[NH:9][CH2:8][CH2:7][S:6]1)=[O:4].ON1C2C=CC=CC=2N=N1.C1(N=C=NC2CCCCC2)CCCCC1.[C:35]([S:38][CH2:39][CH:40]([CH3:44])[C:41](O)=[O:42])(=[O:37])[CH3:36]>ClCCl>[CH3:1][O:2][C:3]([CH:5]1[N:9]([C:41](=[O:42])[CH:40]([CH3:44])[CH2:39][S:38][C:35](=[O:37])[CH3:36])[CH2:8][CH2:7][S:6]1)=[O:4] | 1 |
N[C:2]1[S:3][C:4]([C:7]([O:9][CH3:10])=[O:8])=[CH:5][N:6]=1.N(OCCCCC)=O>O1CCOCC1>[S:3]1[C:4]([C:7]([O:9][CH3:10])=[O:8])=[CH:5][N:6]=[CH:2]1 | 1 |
[CH3:1][O:2][C:3]1[CH:18]=[CH:17][C:6]([CH2:7][N:8]2[CH:12]=[C:11]([C:13](O)=[O:14])[C:10]([CH3:16])=[N:9]2)=[CH:5][CH:4]=1.C(Cl)(=O)C([Cl:22])=O>CN(C=O)C.C(Cl)Cl>[CH3:1][O:2][C:3]1[CH:18]=[CH:17][C:6]([CH2:7][N:8]2[CH:12]=[C:11]([C:13]([Cl:22])=[O:14])[C:10]([CH3:16])=[N:9]2)=[CH:5][CH:4]=1 | 1 |
C(C=C)(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F>>O1CCN(CC1)CCC(=O)OCC(C(C(C(F)F)(F)F)(F)F)(F)F | 3 |
ClCC(=O)NC1=CC(=CC(=C1)F)NC1C(NC(CC1)=O)=O.Cl.CC1(CN(CCN1)CCOC1=C(C=C(C=C1)N1C(N(C(C1(C)C)=O)C=1C=C(C(=NC1)C#N)C(F)(F)F)=S)CC)C>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>Cl.C(#N)C1=C(C=C(C=N1)N1C(N(C(C1=O)(C)C)C1=CC(=C(OCCN2CC(N(CC2)CC(=O)NC2=CC(=CC(=C2)F)NC2C(NC(CC2)=O)=O)(C)C)C=C1)CC)=S)C(F)(F)F | 3 |
[CH2:1]([NH:3][C:4]([NH:6][C:7]1[S:8][C:9]2[C:46](=[O:47])[CH2:45][CH2:44][CH2:43][C:10]=2[C:11]=1[C:12]([N:14]1[CH2:19][CH2:18][CH:17]([N:20]2[CH2:32][C:24]3([C:28](=[O:29])[O:27][C:26]([CH3:31])([CH3:30])[CH2:25]3)[N:23](C(OCC3C=CC=CC=3)=O)[CH2:22][CH2:21]2)[CH2:16][CH2:15]1)=[O:13])=[O:5])[CH3:2].C(=O)([O-])O.[Na+]>... | 2 |
[Br:1][C:2]1[CH:3]=[C:4]([NH:8][C:9]2[C:18]3[C:13](=[C:14]([CH2:22][N:23]([CH3:25])[CH3:24])[CH:15]=[C:16]([N+:19]([O-])=O)[CH:17]=3)[N:12]=[CH:11][C:10]=2[C:26]#[N:27])[CH:5]=[CH:6][CH:7]=1.C(O)(=O)C>[Fe].CO>[NH2:19][C:16]1[CH:17]=[C:18]2[C:13](=[C:14]([CH2:22][N:23]([CH3:24])[CH3:25])[CH:15]=1)[N:12]=[CH:11][C:10]([C... | 1 |
C(C)(C)(C)OC(NCCCCN1N=C(C=2C1=NC=NC2N)I)=O.C(C1=CC=CC=C1)OC1=CC=C2C=C(N(C2=C1)C(=O)OC(C)(C)C)B(O)O>N(C)(C)C=O.O.c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCO[H].C(C)(=O)OCC.C([O-])([O-])=O.[Na+].[Na+]>NC1=C2C(=NC=N1)N(N=C2C=2NC1=CC(=CC=C1C2)OCC2=CC=CC=C2)CCCCNC(OC(C)(C)C)=O | 3 |
C([O:5][C:6](=[O:34])[CH2:7][N:8]1[CH:12]=[C:11]([C:13]2[CH:26]=[CH:25][C:16]3[N:17]([CH2:23][CH3:24])[C:18](=[O:22])[N:19]([CH2:20][CH3:21])[C:15]=3[CH:14]=2)[C:10]([C:27]2[CH:28]=[C:29]([CH3:33])[CH:30]=[CH:31][CH:32]=2)=[N:9]1)(C)(C)C>ClCCl.FC(F)(F)C(O)=O>[CH2:23]([N:17]1[C:16]2[CH:25]=[CH:26][C:13]([C:11]3[C:10]([C... | 1 |
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