smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)(=O)SC(C(=O)OCC)CC(C1=CC=C(C=C1)OC1=CC=CC=C1)=O>O.S(O)(O)(=O)=O.CCO[H]>SC(C(=O)OCC)CC(C1=CC=C(C=C1)OC1=CC=CC=C1)=O | 3 |
C=O.[CH:3]1[C:15]2[CH:14]([CH2:16][O:17][C:18]([NH:20][C@@H:21]([CH2:25][O:26][CH2:27][CH3:28])[C:22]([OH:24])=[O:23])=[O:19])[C:13]3[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=3)[C:7]=2[CH:6]=[CH:5][CH:4]=1.[C:29]1(C)C=CC(S(O)(=O)=O)=CC=1.O>C1(C)C=CC=CC=1>[CH2:27]([O:26][CH2:25][C@H:21]1[C:22](=[O:24])[O:23][CH2:29][N:20]1[C:... | 2 |
BrC=1C=C(C=C2C=CNC12)[N+](=O)[O-]>>BrC=1C=C(C=C2C=CNC12)N | 5 |
ClC1=CC=C(C=C1)C(CNC([C@H](C)N1C(C2=CC=CC=C2C1=O)=O)=O)=O>C1(=CC=CC=C1)C.P(=O)(Cl)(Cl)Cl>ClC1=CC=C(C=C1)C1=CN=C(O1)[C@H](C)N1C(C2=CC=CC=C2C1=O)=O | 3 |
C1(=CC=CC=C1)C=1N=C(SC1)CO>ClCCl.P(Br)(Br)Br>BrCC=1SC=C(N1)C1=CC=CC=C1 | 3 |
OCC1=CC=C(S1)CCC=1N=C(SC1)NC(C)=O>>ClCC1=CC=C(S1)CCC=1N=C(SC1)NC(C)=O | 5 |
ClC1=CC=C(CN2C(=C(C3=CC(=CC=C23)OC)C(CC(C)(C)C)=O)CC(C(=O)O)(C)C)C=C1>C1CCCO1.CO[H].B>ClC1=CC=C(CN2C(=C(C3=CC(=CC=C23)O)CCC(C)(C)C)CC(CO)(C)C)C=C1 | 3 |
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)Cl.[C@@H]1([C@H](O)[C@H](O)[C@H](S1)CO)N1C(=O)NC(=O)C=C1>>COC1=CC=C(C(C2=CC=C(C=C2)OC)(C2=CC=CC=C2)C([C@@H]2[C@H]([C@H]([C@@H](S2)N2C(=O)NC(=O)C=C2)O)O)O)C=C1 | 5 |
CN1[CH2:24][CH2:23][C:5]2[N:6]([CH2:14][CH2:15][C:16]3[CH:17]=[N:18][C:19]([CH3:22])=[CH:20][CH:21]=3)[C:7]3[CH:8]=[CH:9][C:10]([CH3:13])=[CH:11][C:12]=3[C:4]=2[CH2:3]1.[S:25]1CCC(=O)CC1>>[CH3:13][C:10]1[CH:9]=[CH:8][C:7]2[N:6]([CH2:14][CH2:15][C:16]3[CH:17]=[N:18][C:19]([CH3:22])=[CH:20][CH:21]=3)[C:5]3[CH2:23][CH2:24... | 1 |
IC1=NC=CN=C1.COC1=CC(=NC=C1)N>O.C(C)(=O)OCC.O1CCOCC1.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].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.C(=O)([O-])[O-].[Cs+].[Cs+]>ONC(C1=CC=C(C=C1)CN(C1=NC=CN=C1)C1... | 3 |
C1(CC1)C1=NC(=CC(=N1)O)C(F)(F)F>CC#N.P(=O)(Cl)(Cl)Cl>ClC1=NC(=NC(=C1)C(F)(F)F)C1CC1 | 3 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([C:10]3(O)[C:18]4[C:13](=[CH:14][CH:15]=[CH:16][CH:17]=4)[N:12]([CH2:19][C:20]4[CH:25]=[CH:24][C:23]([Cl:26])=[CH:22][CH:21]=4)[C:11]3=[O:27])=[CH:9][C:4]=2[O:3][CH2:2]1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[N:48]([C:55]([O:57][CH2:58][CH3:59])=[O:56])=[N:49][C:50]([O:52][CH2:53][CH3:54... | 2 |
[C:1]1([O:8][CH3:9])[C:2](=[CH:4][CH:5]=[CH:6][CH:7]=1)[OH:3].CC(C)([O-])C.[K+].[CH2:16]([CH:18]1[O:20][CH2:19]1)Cl.C1OCCOCCOCCOCCOCCOC1>C(O)(C)(C)C.O>[O:20]1[CH2:19][CH:18]1[CH2:16][O:3][C:2]1[CH:4]=[CH:5][CH:6]=[CH:7][C:1]=1[O:8][CH3:9] | 1 |
[Cl:1][C:2]1[C:7]2[N:8]=[CH:9][NH:10][C:6]=2[CH:5]=[C:4]([NH:11][C:12]2[NH:13][CH2:14][CH2:15][N:16]=2)[CH:3]=1.[Br:17]Br.N>>[Br:17][C:5]1[C:6]2[NH:10][CH:9]=[N:8][C:7]=2[C:2]([Cl:1])=[CH:3][C:4]=1[NH:11][C:12]1[NH:13][CH2:14][CH2:15][N:16]=1 | 1 |
CNC(=O)C1=C(OC2=C1C=C(C(=C2)NS(=O)(=O)C)C2CC2)C2=CC=C(C=C2)F.C(C)(C)(C)OC(COCCOCCOCCOS(=O)(=O)C)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C)(C)(C)OC(COCCOCCOCCN(S(=O)(=O)C)C1=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(NC)=O)C=C1C1CC1)=O | 3 |
OC1=NNC2=CC=CC=C12.BrCC1=CC=C(C=C1)CCC>>C(CC)C1=CC=C(CN2NC(C3=CC=CC=C23)=O)C=C1 | 5 |
[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[C:8]([NH2:10])[CH:7]=[CH:6][C:5]=1[OH:11].[C:13](O[K])(C)(C)C.COS(OC)(=O)=O.Cl>CS(C)=O.CCOC(C)=O.O>[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[C:8]([NH2:10])[CH:7]=[CH:6][C:5]=1[O:11][CH3:13] | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:16]3[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=3)[C:10](O[C@H](C3C=CC=CC=3)[C@@H](N)C)=[N:9]2)=[CH:4][CH:3]=1.[CH:28]1([S:31](Cl)(=[O:33])=[O:32])[CH2:30][CH2:29]1.[C:35](O)([C:37](F)(F)F)=[O:36].C([N:44]([CH2:47][CH3:48])CC)C>N1C=CC=CC=1.O.CC#N>[F:1][C:2]1[CH:3]=[CH:4][C:5]([N:8]2[C:1... | 2 |
C12(CC3CC(CC(C1)C3)C2)C=2C=C(C=CC2OC)C2=CC=C(C=C2)CCC(=O)O>>C12(CC3CC(CC(C1)C3)C2)C=2C=C(C=CC2O)C2=CC=C(C=C2)CCC(=O)O | 5 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[CH:7]1[C:16](=O)[C:15]2[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=2)[O:9][CH2:8]1.N1C=CC=CC=1.C(O)C.Cl.Cl.[CH3:29][N:30]([CH2:32][CH2:33][O:34][NH2:35])[CH3:31]>O>[CH3:29][N:30]([CH3:31])[CH2:32][CH2:33][O:34][N:35]=[C:16]1[C:15]2[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=2)[O:9][CH2:8][CH... | 2 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13]1[N:18]=[C:17]([C:19]([O:21][CH3:22])=O)[CH:16]=[CH:15][CH:14]=1)[C:7]([C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)=[CH:6]2.[OH2:29].[NH2:30][NH2:31]>CO.O1CCCC1>[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13]1[N:18... | 1 |
[H-].[Na+].[S:3]1[C:11]2[CH2:10][CH2:9][NH:8][CH2:7][C:6]=2[CH:5]=[CH:4]1.[Cl:12][C:13]1[CH:20]=[CH:19][CH:18]=[CH:17][C:14]=1[CH2:15]Cl.Cl>C1COCC1.C1(C)C=CC=CC=1>[CH:18]1[CH:19]=[CH:20][C:13]([Cl:12])=[C:14]([CH2:15][N:8]2[CH2:7][C:6]3[CH:5]=[CH:4][S:3][C:11]=3[CH2:10][CH2:9]2)[CH:17]=1 | 1 |
CNC1CCC1.BrC1=NC(=CN=C1)Br>CS(=O)C.C(C)(C)N(C(C)C)CC>BrC1=CN=CC(=N1)N(C)C1CCC1 | 3 |
C1OCC12CC(C2)S(=O)(=O)C2=C(C=CC=1N=C(OC12)C(C)(C)C)Cl>O.CCO[H].[OH-].[Na+]>C1OCC12CC(C2)S(=O)(=O)C=2C(=C(C=CC2Cl)NC(C(C)(C)C)=O)O | 3 |
C[Si](C1([B:10]([Cl:12])[Cl:11])C=CC=C1)(C)C.[CH3:13][Si:14]([C:17]1[CH:18]([Si](C)(C)C)[C:19]2[C:24]([CH:25]=1)=[CH:23][CH:22]=[CH:21][CH:20]=2)([CH3:16])[CH3:15].C(=O)=O.B(Cl)(Cl)Cl>>[CH3:13][Si:14]([C:17]1[CH:18]([B:10]([Cl:12])[Cl:11])[C:19]2[C:24]([CH:25]=1)=[CH:23][CH:22]=[CH:21][CH:20]=2)([CH3:16])[CH3:15] | 1 |
Br[C:2]1[CH:3]=[C:4]([C:12]#[N:13])[C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2.[B:14](OC(C)C)([O:19]C(C)C)[O:15]C(C)C.C([Li])CCC.[Cl-].[NH4+]>O1CCCC1>[C:12]([C:4]1[C:5]2[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=2)[CH:11]=[C:2]([B:14]([OH:19])[OH:15])[CH:3]=1)#[N:13] | 1 |
Cl.[O:2]([NH2:4])[CH3:3].N1C=CC=CC=1.[NH:11]([C:18]1[N:23]=[C:22]([C:24]2[N:28]([CH:29]([CH3:31])[CH3:30])[C:27]([CH:32]=O)=[N:26][CH:25]=2)[CH:21]=[CH:20][N:19]=1)[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1>CCO>[NH:11]([C:18]1[N:23]=[C:22]([C:24]2[N:28]([CH:29]([CH3:30])[CH3:31])[C:27]([CH:32]=[N:4][O:2][CH3:3])=[N... | 1 |
N1C(=NC=C1)CN(CC=1NC=CN1)CC1=CC=C(C(=O)O)C=C1.C(CC)N(CCC)CC1=CC=C(C=C1)NC>N(C)(C)C=O.C1(CCCCC1)N=C=NC1CCCCC1.OC1=CC=CC=2NN=NC21>N1C(=NC=C1)CN(CC=1NC=CN1)C=1C(=C(C(=O)N(C)C2=CC=C(C=C2)CN(CCC)CCC)C=CC1)C | 3 |
[C:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[S:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[NH:16][C:17](=[O:32])[C:18]1[CH:23]=[CH:22][C:21]([O:24][CH2:25][CH2:26][CH2:27][CH2:28][C:29](=[O:31])[CH3:30])=[CH:20][CH:19]=1)#[N:2].[BH4-].[Na+].C(Cl)(Cl)Cl>O1CCCC1.CO>[C:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[S:9][... | 1 |
S1C=CC=C1C1OC(C=C2CCNCC2)=NN=1.C(OC([N:25]1[CH2:30][CH2:29][C:28](=[CH:31][C:32]2[CH:36]=[C:35]([C:37]3[S:38][CH:39]=[CH:40][CH:41]=3)[O:34][N:33]=2)[CH2:27][CH2:26]1)=O)(C)(C)C.C(OC(N1CCC(=CC2OC(C3SC=CC=3)=NN=2)CC1)=O)(C)(C)C>>[S:38]1[CH:39]=[CH:40][CH:41]=[C:37]1[C:35]1[O:34][N:33]=[C:32]([CH:31]=[C:28]2[CH2:29][CH2:... | 2 |
O=C(C(=O)OCC)NNC(C(C1=CC=CC=C1)=O)=O>P(=O)(Cl)(Cl)Cl.C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)(=O)C1=NN=C(O1)C(=O)OCC | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([CH2:17][C:18](=O)[CH3:19])[CH:9]([C:14](=O)[CH3:15])[C:10]([O:12][CH3:13])=[O:11])=[CH:4][CH:3]=1.C([O-])(=O)C.[NH4+:25]>C(O)(=O)C.O.O.O.O.O.O.[Fe](Cl)(Cl)Cl>[CH3:15][C:14]1[C:9]([C:10]([O:12][CH3:13])=[O:11])=[C:8]([C:5]2[CH:6]=[CH:7][C:2]([F:1])=[CH:3][CH:4]=2)[CH:17]=[C:18]([CH3... | 1 |
C(C)C1CN2C(C3=CC=CC=C13)=NC=C(C2=O)C#N>N(C)(C)C=O.O.Cl.[N-]=[N+]=[N-].[Na+].[Cl-].[NH4+]>C(C)C1CN2C(C3=CC=CC=C13)=NC=C(C2=O)C2=NN=NN2 | 3 |
Br[C:2]1[CH:19]=[CH:18][C:5]2[N:6]=[C:7]([N:9]3[CH2:14][CH2:13][N:12]([CH:15]4[CH2:17][CH2:16]4)[CH2:11][CH2:10]3)[S:8][C:4]=2[CH:3]=1.[C:20]([NH:23][C:24]1[CH:29]=[CH:28][C:27](B(O)O)=[CH:26][CH:25]=1)(=[O:22])[CH3:21].C1COCC1.[O-]P([O-])([O-])=O.[K+].[K+].[K+].O>C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/... | 1 |
Br[C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH2:12][C:11]([C:17]3[CH:22]=[C:21]([Cl:23])[CH:20]=[C:19]([Cl:24])[CH:18]=3)([C:13]([F:16])([F:15])[F:14])[O:10][N:9]=2)=[CH:4][C:3]=1[CH3:25].[N:26]1[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=1[CH2:32][NH2:33].CN([CH:37]=[O:38])C>C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2... | 1 |
[C:1](OC(=O)C)(=[O:3])[CH3:2].[NH2:8][C@@H:9]1[CH2:14][CH2:13][C@H:12]([N:15]2[C:20](=[O:21])[C:19]3[CH:22]=[C:23]([F:26])[CH:24]=[N:25][C:18]=3[N:17]([C:27]3[CH:28]=[C:29]([C:33]4[CH:38]=[CH:37][CH:36]=[CH:35][C:34]=4[CH2:39][N:40]4[CH2:45][CH2:44][O:43][CH2:42][CH2:41]4)[CH:30]=[CH:31][CH:32]=3)[C:16]2=[O:46])[CH2:11... | 2 |
C(C)(=O)O[C@H](CBr)CCC1=C(C=CC=C1)O>C(C)OCC.CO[H].Cl>BrC[C@H](CCC1=C(C=CC=C1)O)O | 3 |
[C:1]([O-:5])(=[O:4])[CH2:2][OH:3].[K+].[C:7]([O:10][CH2:11]Br)(=[O:9])[CH3:8].C(OCC)C>C(#N)C>[C:1]([O:5][CH2:11][O:10][C:7](=[O:9])[CH3:8])(=[O:4])[CH2:2][OH:3] | 1 |
C(=O)(OC(C)(C)C)NC=1SC=C(N1)CO>>FCC=1N=C(SC1)NC(OC(C)(C)C)=O | 5 |
[NH2:1][C:2]1[C:15]2[C:14](=[O:16])[C:13]3[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=3)[C:7](=[O:17])[C:6]=2[C:5]([NH2:18])=[C:4]2[C:19](O[C:22](=[O:23])[C:3]=12)=[O:20].[CH2:24]([NH2:32])[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH2:30][CH3:31]>CO>[NH2:18][C:5]1[C:4]2[C:19](=[O:20])[N:32]([CH2:24][CH2:25][CH2:26][CH2:27][CH2:... | 1 |
[NH2:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([O:12][CH3:13])[CH:10]=2)[CH:5]=[C:4]([C:14]2[CH:19]=[CH:18][N:17]=[C:16]([NH:20][CH3:21])[N:15]=2)[CH:3]=1.O=[C:23]1[CH2:27][CH2:26][N:25](C(OC(C)(C)C)=O)[CH2:24]1>>[CH3:13][O:12][C:9]1[CH:10]=[C:11]2[C:6](=[CH:7][CH:8]=1)[CH:5]=[C:4]([C:14]1[CH:19]=[CH:18][N:17]=[C:16]([N... | 1 |
S1C(=CC=C1)CN.ClCCN(C1=CC2=C(OC3=C(S(C2)(=O)=O)C=C(C=C3C)C(=O)O)C(=C1)Cl)CCCl>CO[H]>COC(=O)C=1C=C(C2=C(S(CC3=C(O2)C(=CC(=C3)N3CCN(CC3)CC=3SC=CC3)Cl)(=O)=O)C1)C | 3 |
C(C)(C)(C)O.BrC=1N=C2N(CCC(C2)C(=O)O)C1>CCN(CC)CC.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>C(C)(C)(C)OC(NC1CC=2N(CC1)C=C(N2)Br)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[N:13]([C:14]3[CH:19]=[CH:18]C=CN=3)[N:12]=[C:11]([C:20]([OH:22])=[O:21])[CH:10]=2)[CH:5]=[C:6]([F:8])[CH:7]=1.Cl.Cl.[N:25]1C=CC(NN)=[CH:27][CH:26]=1>>[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[N:13]([C:14]3[CH:19]=[CH:18][N:25]=[CH:26][CH:27]=3)[N:12]=[C:11]([C:20]([OH:22])=[O:21])[CH:10]=2)[CH:5]=... | 1 |
N1C(=O)NC(=O)CC1=O>O.P(=O)(Cl)(Cl)Cl>ClN1C(NC=CC1=O)=O | 3 |
CC1=NC2=CC=C(C=C2C=C1)C>>CC1=NC2=CC=C(C(=C2C=C1)[N+](=O)[O-])C | 5 |
COC(CC1=CC(=CC=C1)OCCCNCC(C1=CC=CC=C1)C1=CC=CC=C1)=O>CO[H].[OH-].[Na+]>C1(=CC=CC=C1)C(CNCCCOC=1C=C(C=CC1)CC(=O)O)C1=CC=CC=C1 | 3 |
N1C=C(C2=CC=CC=C12)C[C@@H](C)N.FC(S(=O)(=O)OCC(CF)F)(F)F>O.O1CCOCC1.C(C)(C)N(C(C)C)CC>N1C=C(C2=CC=CC=C12)C[C@@H](C)NCC(CF)F | 3 |
[F:1][CH:2]([F:10])[C:3]#[C:4][C:5](OCC)=[O:6].[CH3:11][NH:12][NH2:13]>C(Cl)Cl.C(OCC)(=O)C>[F:1][CH:2]([F:10])[C:3]1[N:12]([CH3:11])[N:13]=[C:5]([OH:6])[CH:4]=1 | 1 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[C:7]([Cl:12])[C:6]([CH2:13][C:14]1[CH:19]=[CH:18][C:17](Cl)=[CH:16][CH:15]=1)=[C:5]2[Cl:21].[Cl:22]C1C=C(C=CC=1)CC(C(O)=O)C(O)=O>>[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[C:7]([Cl:12])[C:6]([CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[C:16]([Cl:22])[CH:15... | 1 |
C(C)I.O1CCOC2=C1C=CC(=C2)CN[C@@H]2CC[C@H](CC2)COC(=O)C=2C=NC1=CC=C(C=C1C2)OC>>O1CCOC2=C1C=CC(=C2)CN([C@@H]2CC[C@H](CC2)COC(=O)C=2C=NC1=CC=C(C=C1C2)OC)CC | 5 |
COC=1C=C2C(=C(NC(C2=CC1)=O)C)C1=CC=CC=C1>P(=O)(Cl)(Cl)Cl>ClC1=NC(=C(C2=CC(=CC=C12)OC)C1=CC=CC=C1)C | 3 |
FC1=CC=C(C=N1)N.C1(CC1)C1=CC(=NN1)NC=1C2=C(N=C(N1)N1[C@@H](CC1)C(=O)O)CCC2>>C1(CC1)C1=CC(=NN1)NC=1C2=C(N=C(N1)N1[C@@H](CC1)C(=O)NC=1C=NC(=CC1)F)CCC2 | 5 |
C(#N)N=C(NC1=C(C=CC=C1)C)N1C(CNCC1)(C)C.CC1=NN=NN1C1=CC=CC=C1>>C(#N)N=C(NC1=C(C=CC=C1)C)N1C(CN(CC1)C1=NN=NN1C1=CC=CC=C1)(C)C | 5 |
CI.ClC=1N=CC2=C(N(C(C(C(N2)=O)C)C)C2CC2)N1>>ClC=1N=CC2=C(N(C(C(C(N2C)=O)C)C)C2CC2)N1 | 5 |
OC(CNCCNC(C(C)C)=O)COC1=CC=CC=C1>C(C)OCC.Cl>[Cl-].OC(C[NH2+]CCNC(C(C)C)=O)COC1=CC=CC=C1 | 3 |
BrCC=1C=CC2=C(SC(=C2)C2=CC(=C(C=C2)C2=CC=CC=C2)C(F)(F)F)C1>>FC(C1=C(C=CC(=C1)C1=CC2=C(S1)C=C(C=C2)C=O)C2=CC=CC=C2)(F)F | 5 |
C(C)C(C(=O)Cl)CC.FC(C=1C=C(CN(C=2N=NN(N2)C)[C@H]2CCCNC=3C2=CC=2COCC2C3)C=C(C1)C(F)(F)F)(F)F>>FC(C=1C=C(CN([C@H]2CCCN(C=3C2=CC=2COCC2C3)C(C(CC)CC)=O)C=3N=NN(N3)C)C=C(C1)C(F)(F)F)(F)F | 5 |
[CH2:1]([O:3][C:4]([C:6]1[C:7](OS(C(F)(F)F)(=O)=O)=[N:8][C:9]2[C:14]([C:15]=1[CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[Cl:23])=[CH:13][C:12]([Cl:24])=[CH:11][C:10]=2[F:25])=[O:5])[CH3:2].[CH2:34]([NH:36][CH3:37])[CH3:35]>CS(C)=O.O>[CH2:1]([O:3][C:4]([C:6]1[C:7]([N:36]([CH2:34][CH3:35])[CH3:37])=[N:8][C:9]2[... | 1 |
I[C:2]1[CH:3]=[C:4]([CH:11]=[CH:12][CH:13]=1)[O:5][C:6]1[S:7][CH:8]=[CH:9][N:10]=1.[CH3:14][C:15]1([CH3:33])[C:19]([CH3:21])([CH3:20])[O:18][B:17](C2C=CC(N3N=NC=N3)=CC=2)[O:16]1>>[CH3:14][C:15]1([CH3:33])[C:19]([CH3:21])([CH3:20])[O:18][B:17]([C:2]2[CH:3]=[C:4]([CH:11]=[CH:12][CH:13]=2)[O:5][C:6]2[S:7][CH:8]=[CH:9][N:1... | 1 |
C1CCCN2C(C3=C(CC12)C=CC=C3)=O>S(O)(O)(=O)=O.N.[N+](=O)([O-])[O-].[K+]>[N+](=O)([O-])C1=CC2=C(CC3CCCCN3C2=O)C=C1 | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:8]=[C:9]([C:11]#[N:12])[CH:10]=1)[C:5](O)=[O:6].C(Cl)(=O)C([Cl:16])=O>CN(C)C=O>[F:1][C:2]1[CH:3]=[C:4]([CH:8]=[C:9]([C:11]#[N:12])[CH:10]=1)[C:5]([Cl:16])=[O:6] | 1 |
ClC1=CC=C(C=C1)C(C1CCN(CC1)C(=O)OC(C)(C)C)C#N>C1(=CC=CC=C1)C.CC(C)C[AlH]CC(C)C.[Cl-].[NH4+]>ClC1=CC=C(C=C1)C(C=O)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
Br[CH:2]([C:4]1[N:8]([CH3:9])[N:7]([C:10]2[CH:15]=[CH:14][C:13]([O:16][C:17]([F:20])([F:19])[F:18])=[CH:12][CH:11]=2)[C:6](=[O:21])[C:5]=1[Cl:22])[CH3:3].[Cl:23][C:24]1[CH:25]=[CH:26][C:27]([O:36][CH3:37])=[C:28]([N:30]2[CH2:35][CH2:34][NH:33][CH2:32][CH2:31]2)[CH:29]=1.C(=O)([O-])[O-].[K+].[K+]>C(#N)C>[Cl:22][C:5]1[C:... | 2 |
COC1=CC=C(C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])C=C1>CCO[H].[HH].[Pd]>NC1=CC=C(C=C1)NC(C1=CC=C(C=C1)OC)=O | 3 |
BrC=1C=CC(=C(C1)[C@@]1(CS(C(C(N1)=S)(C)C)(=O)=O)C)F>N>BrC=1C=CC(=C(C1)[C@]1(N=C(C(S(C1)(=O)=O)(C)C)N)C)F | 3 |
ClC(C(Cl)(Cl)Cl)(Cl)Cl.C(C)(C)(C)OC(NC1=C(C(=C(C(=C1)F)[Si](C)(C)C)F)F)=O>C1CCCO1.C(CCC)[Li].[Cl-].[NH4+]>C(C)(C)(C)OC(NC1=C(C(=C(C(=C1)F)Cl)F)F)=O | 3 |
FC(C1=CC=C(C=C1)B(O)O)(F)F.BrC1=CC=C(C=C1)[N+](=O)[O-]>>[N+](=O)([O-])C1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F | 5 |
Cl[CH:2]([CH2:6][C:7]1[O:11][C:10]([CH3:12])=[N:9][C:8]=1[C:13]1[CH:22]=[CH:21][C:20]2[CH2:19][CH2:18][CH2:17][CH2:16][C:15]=2[CH:14]=1)[C:3]([OH:5])=[O:4]>C(O)(=O)C.[Zn]>[CH3:12][C:10]1[O:11][C:7]([CH2:6][CH2:2][C:3]([OH:5])=[O:4])=[C:8]([C:13]2[CH:22]=[CH:21][C:20]3[CH2:19][CH2:18][CH2:17][CH2:16][C:15]=3[CH:14]=2)[N... | 1 |
ClC(C(Cl)(Cl)Cl)(Cl)Cl.C(C1=CC=CC=C1)OC1CC(C1)(C)N1N=CC(=C1)[N+](=O)[O-]>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].[Cl-].[NH4+]>C(C1=CC=CC=C1)OC1CC(C1)(C)N1N=CC(=C1Cl)[N+](=O)[O-] | 3 |
C(C)(C)(C)OC(=O)N1CC(CC1)C=O.[N+](=[N-])=C(C(C)=O)P(OC)(OC)=O>>C(#C)C1CN(CC1)C(=O)OC(C)(C)C | 5 |
C=C1CC(C1)C#N>CC#N.O.ClCCl.I(=O)(=O)(=O)[O-].[Na+].O.[Ru](Cl)(Cl)Cl>O=C1CC(C1)C#N | 3 |
Br[C:2]1[CH:3]=[CH:4][C:5]([O:17][CH2:18][C:19]2[CH:24]=[CH:23][C:22]([F:25])=[C:21]([F:26])[CH:20]=2)=[C:6]([CH:16]=1)[C:7]([NH:9][C:10]1[CH:11]=[N:12][CH:13]=[CH:14][CH:15]=1)=[O:8].CC1(C)C(C)(C)OB([C:35]2[CH:36]=[N:37][N:38](C(OC(C)(C)C)=O)[CH:39]=2)O1.C(=O)([O-])[O-].[Na+].[Na+]>C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C... | 1 |
Br[C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Br:8])[CH:3]=1.[CH3:9][O:10][C:11]1[C:16](B(O)O)=[CH:15][CH:14]=[CH:13][N:12]=1>>[Br:8][C:4]1[CH:3]=[C:2]([C:16]2[C:11]([O:10][CH3:9])=[N:12][CH:13]=[CH:14][CH:15]=2)[CH:7]=[CH:6][CH:5]=1 | 1 |
[N:1]1[CH:6]=[CH:5][C:4]([C:7]2[N:15]3[C:10]([CH2:11][CH2:12][CH2:13][CH2:14]3)=[C:9]([C:16]#[N:17])[CH:8]=2)=[CH:3][CH:2]=1.[Br:18]N1C(=O)CCC1=O>>[Br:18][C:8]1[C:9]([C:16]#[N:17])=[C:10]2[N:15]([C:7]=1[C:4]1[CH:3]=[CH:2][N:1]=[CH:6][CH:5]=1)[CH2:14][CH2:13][CH2:12][CH2:11]2 | 1 |
BrC=1C=CC=C2C=CC=C(C12)CCOC1OCCCC1>O1CCOCC1.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+]>CC1(OB(OC1(C)C)C1=CC=CC2=CC=CC(=C12)CCOC1OCCCC1)C | 3 |
BrC1=CC(=C(N)C=C1)F>ClCCl.CCN(CC)CC.C(C)(=O)Cl>BrC1=CC(=C(C=C1)NC(C)=O)F | 3 |
N[C@@H]1C[C@H](CC1)NC(OC(C)(C)C)=O.FC(C(=O)OCC)(C1=CC=C(C=C1)C)F>CCO[H]>FC(C(=O)N[C@@H]1C[C@H](CC1)NC(OC(C)(C)C)=O)(C1=CC=C(C=C1)C)F | 3 |
ICC[C@@H](C(=O)OC)NNC(=O)OCC1=CC=CC=C1>CC#N.C([O-])([O-])=O.[K+].[K+]>N1(N[C@@H](CC1)C(=O)OC)C(=O)OCC1=CC=CC=C1 | 3 |
CNC1=CC=CC=C1.ClC=1C=C(C=CC1F)[N+](=O)[O-]>C1CCCO1.C(CCC)[Li].CCCCCC.CCCC(C)C.CCC(C)CC>ClC1=C(C=CC(=C1)[N+](=O)[O-])N(C1=CC=CC=C1)C | 3 |
[Cl:1][C:2]1[C:3]([O:28][CH2:29][CH2:30][CH2:31][O:32][CH3:33])=[CH:4][C:5]2[CH2:14][CH:13]([C:15]([CH3:20])([CH3:19])[CH2:16][O:17][CH3:18])[N:12]3[C:7](=[CH:8][C:9](=[O:26])[C:10]([C:21]([O:23]CC)=[O:22])=[CH:11]3)[C:6]=2[CH:27]=1.[Li+].[OH-].Cl>C1COCC1.C(O)C>[Cl:1][C:2]1[C:3]([O:28][CH2:29][CH2:30][CH2:31][O:32][CH3... | 2 |
C(C)(C)(C)OC(=O)NC=1C=2C(=C3N(C2C(=C(C1)Cl)Cl)CCN(C3)C(=O)OC(C)(C)C)C=3C=NN(C3)C3OCCCC3>CO[H].Cl>Cl.ClC1=C(C=C(C=2C(=C3N(C12)CCNC3)C=3C=NNC3)N)Cl | 3 |
C(C#C)O.C(=C)OCC>C(=O)(C(F)(F)F)O.C([O-])([O-])=O.[Na+].[Na+]>C(C)OC(C)OCC#C | 3 |
Cl.COC1CNC1.FC=1C(N(C=C(C1C)CC=O)C(C(=O)OCC)CC(C)C)=O>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>FC=1C(N(C=C(C1C)CCN1CC(C1)OC)C(C(=O)OCC)CC(C)C)=O | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:12])[C:9]([OH:11])=O)=[CH:4][CH:3]=1.CN(C)C=O.C(N1C=CN=C1)(N1C=CN=C1)=O.[CH3:30][O:31][C:32]1[CH:33]=[C:34]([C:40]2[CH:45]=[CH:44][CH:43]=[CH:42][C:41]=2[NH2:46])[CH:35]=[CH:36][C:37]=1[O:38][CH3:39]>O1CCOCC1>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8](=[O:12])[C:9]([NH:46][C:41]2[CH:4... | 2 |
C(C=C)(=O)Cl.Cl.CC1(CC1)C1=CNC=2N=CN=C(C21)N[C@H]2CNCCC2>O.C1CCCO1.CCN(CC)CC.C(O)([O-])=O.[Na+]>CC1(CC1)C1=CNC=2N=CN=C(C21)N[C@H]2CN(CCC2)C(C=C)=O | 3 |
C([O:8][C:9]1[CH:14]=[C:13]([O:15][CH2:16][CH2:17][CH2:18][C:19]2[C:20]([O:34][CH2:35][CH3:36])=[N:21][N:22]([C:24]3[CH:29]=[CH:28][C:27]([C:30]([F:33])([F:32])[F:31])=[CH:26][N:25]=3)[CH:23]=2)[CH:12]=[CH:11][C:10]=1[CH2:37][CH2:38][C:39]([O:41][CH2:42][CH3:43])=[O:40])C1C=CC=CC=1.O1CCCC1>[C].[Pd].C(O)C>[CH2:35]([O:34... | 2 |
[P:1]([O:13][CH2:14][C@H:15]1[O:20][CH2:19][C@@H:18]([N:21]2[CH:28]=[CH:27][C:25](=[O:26])[NH:24][C:22]2=[O:23])[CH2:17][C@@H:16]1[OH:29])([O:4][P:5]([O:8][P:9]([OH:12])([OH:11])=[O:10])([OH:7])=[O:6])(=[O:3])[OH:2].C(O)(=O)C.[CH2:34]([NH2:37])[CH:35]=[CH2:36].C(O)(=O)C>C([O-])(=O)C.[Na+].O>[P:1]([O:13][CH2:14][C@H:15]... | 1 |
C(C#C)N.ClC=1C(=NC2=CC=C(C=C2N1)C(=O)O)C(F)(F)F>ClCCl.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>ClC=1C(=NC2=CC=C(C=C2N1)C(=O)NCC#C)C(F)(F)F | 3 |
C[C@H]1N2[C:8]([C:10]3[N:16](C[C@@H]2OCC1)[CH:15]=[C:14]([C:18]([NH:20][CH2:21][C:22]1[CH:23]=[CH:24][C:25]([F:29])=[CH:26][C:27]=1[F:28])=[O:19])[C:12](=[O:13])[C:11]=3[OH:30])=[O:9].[CH2:31](OC1C(CO)=NC=C(C=1O)C(O)=O)[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1.FC1C=C(F)C=CC=1CN>>[CH2:31]([O:30][C:11]1[C:10]([CH2:8... | 2 |
F[C:2](F)(F)[CH2:3][CH2:4][C:5]([N:7]([CH3:28])[S:8]([N:11]1[C:16]2([CH2:18][CH2:17]2)[CH2:15][N:14]([C:19]2[C:20]3[CH:27]=[CH:26][NH:25][C:21]=3[N:22]=[CH:23][N:24]=2)[CH2:13][CH2:12]1)(=[O:10])=[O:9])=[O:6].[CH:31]1(C(Cl)=O)CCC[CH2:32]1.CCN(CC)CC.O=S1(=O)CCC(C(Cl)=O)C1>C(Cl)Cl>[CH3:28][N:7]([S:8]([N:11]1[C:16]2([CH2:... | 1 |
Cl.FC=1C=C2CNCC2=CC1.ClC=1N=C(C2=C(N1)COC2)NC=2C=C1C=NNC1=CC2>>FC=1C=C2CN(CC2=CC1)C=1N=C(C2=C(N1)COC2)NC=2C=C1C=NNC1=CC2 | 5 |
C(C)(C)(C)OC(=O)N(C=1C2=C(N=CN1)N(C(=C2C(=O)OC)OC[C@@H]2OCCC2)C2(CC2)C)C(=O)OC(C)(C)C>O.C1CCCO1.C(Cl)(Cl)(Cl)[H].CO[H].C(=O)(C(F)(F)F)O.Cl.[OH-].[Na+]>NC=1C2=C(N=CN1)N(C(=C2C(=O)O)OC[C@@H]2OCCC2)C2(CC2)C | 3 |
CN(C(=O)Cl)C.N1C[C@@H](CCC1)NC1=NNC2=NC=CC(=C21)OC2=CC=C(C(=O)NC1=NC=CC=C1)C=C2>>CN(C(=O)N1C[C@@H](CCC1)NC1=NNC2=NC=CC(=C21)OC2=CC=C(C=C2)C(NC2=NC=CC=C2)=O)C | 5 |
C(C)OC(=O)[C@H]1N([C@H]([C@H]([C@@H]1C(C)(C)C)NCC1=C(C=CC(=C1)C(C)(C)C)OC)C1=CC=CC=C1)C(=O)[C@H]1CC(CCC1)(F)F>O.CO[H].[OH-].[Li+]>C(C)(C)(C)[C@@H]1[C@H](N([C@H]([C@H]1NCC1=C(C=CC(=C1)C(C)(C)C)OC)C1=CC=CC=C1)C(=O)[C@H]1CC(CCC1)(F)F)C(=O)O | 3 |
[N+](=O)([O-])C1=CC=C(C=C1)O.BrC=1C=C(C=C(C1OC1=C(C=C(C(=C1)C(C)C)OC)C(C1=CC(=CC=C1)C)O)Br)CC(=O)O>ClCCl.O.O.[Sn](Cl)Cl>BrC=1C=C(C=C(C1OC1=C(C=C(C(=C1)C(C)C)OC)C(OC1=CC=C(C=C1)[N+](=O)[O-])C1=CC(=CC=C1)C)Br)CC(=O)O | 3 |
BrC(C(=O)O)C>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl>BrC(C(=O)Cl)C | 3 |
C(N)(=O)C=1C=CC(=C(C1)S(=O)(=O)N)OC.CS(=O)(=O)OCCC1=CC=C(C=C1)N1C(OCC1)=O>>COC1=C(C=C(C(=O)N)C=C1)S(NCCC1=CC=C(C=C1)N1C(OCC1)=O)(=O)=O | 5 |
CC(C)=CCC[C@H](C)CCO>[HH].[Pt](=O)=O>C[C@H](CCO)CCCC(C)C | 3 |
BrC1=CC=C(C(=O)C2=C(C=C(C(=C2)Br)C(C2=CC=C(C=C2)Br)=O)Br)C=C1>>BrC1=CC=C(CC2=C(C=C(C(=C2)Br)CC2=CC=C(C=C2)Br)Br)C=C1 | 5 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.