smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
ClC1C=C(C(C2CCN(C(OC(C)(C)C)=O)CC2)C)C=C(Cl)C=1.[Cl:24][C:25]1[CH:44]=[C:43]([Cl:45])[CH:42]=[CH:41][C:26]=1[O:27][CH:28]1[CH2:33][CH2:32][N:31](C(OC(C)(C)C)=O)[CH2:30][CH2:29]1>>[Cl:24][C:25]1[CH:44]=[C:43]([Cl:45])[CH:42]=[CH:41][C:26]=1[O:27][CH:28]1[CH2:29][CH2:30][NH:31][CH2:32][CH2:33]1 | 2 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[NH:9][C:10]3[N:11]([N:15]=[CH:16][C:17]=3[C:18]#[N:19])[C:12](=[O:14])[CH:13]=2)=[CH:4][CH:3]=1.S(=O)(=O)(O)[OH:21]>>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[NH:9][C:10]3[N:11]([N:15]=[CH:16][C:17]=3[C:18]([NH2:19])=[O:21])[C:12](=[O:14])[CH:13]=2)=[CH:4][CH:3]=1 | 2 |
B.CC(=CC)C.[CH3:7][C@@H:8]1[CH2:13][C:12](=[CH2:14])[CH2:11][C@@H:10]([CH3:15])[N:9]1[C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17].[OH-].[Na+].OO.Cl.C(=O)([O-])[O-:29].[Na+].[Na+]>C1COCC1.CO.O>[OH:29][CH2:14][CH:12]1[CH2:13][C@@H:8]([CH3:7])[N:9]([C:16]([O:18][C:19]([CH3:20])([CH3:22])[CH3:21])=[O:17])[C@H:10... | 2 |
C[Si](CCOC(ON1C(CCC1=O)=O)=O)(C)C.Cl.Cl.C(C1=CC=CC=C1)ON[C@@H]1CC[C@H](NC1)C(=O)O>O.[OH-].[Na+].O1CCOCC1.OC(=O)CC(O)(CC(O)=O)C(O)=O>C(C1=CC=CC=C1)ON[C@@H]1CC[C@H](N(C1)C(=O)OCC[Si](C)(C)C)C(=O)O | 3 |
C(#N)C=1C(=NC(=CC1C1=CC(=CC=C1)CN1CCN(CC1)C)C1=C(C=C(C=C1)F)O)NC(=O)C=1OC=CC1>Cl.C(C)(=O)OCC>Cl.Cl.C(#N)C=1C(=NC(=CC1C1=CC(=CC=C1)CN1CCN(CC1)C)C1=C(C=C(C=C1)F)O)NC(=O)C=1OC=CC1 | 3 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:20]=[CH:21][CH:22]=1)[CH2:6][NH:7][C:8](=[O:19])[C:9]1[C:14]([CH2:15][OH:16])=[C:13]([OH:17])[C:12]([CH3:18])=[N:11][CH:10]=1)#[N:2].Cl.[NH2:24][OH:25].C(N(CC)C(C)C)(C)C>CO>[OH:17][C:13]1[C:12]([CH3:18])=[N:11][CH:10]=[C:9]([C:14]=1[CH2:15][OH:16])[C:8]([NH:7][CH2:6][C:5]1[CH:20]=[CH:21][CH... | 2 |
ClC=1C=CC2=C(N=C(O2)C2CCC(N(C2)C(=O)OC(C)(C)C)C)C1>Cl.C(C)(=O)OCC>ClC=1C=CC2=C(N=C(O2)C2CNC(CC2)C)C1 | 3 |
II.[CH3:3][O:4][C:5]1[CH:10]=[CH:9][C:8]([C:11]([C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([O:19][CH2:20][C:21]3[CH:26]=[CH:25][CH:24]=[C:23]([O:27][CH3:28])[CH:22]=3)[CH:14]=2)=[CH2:12])=[CH:7][C:6]=1[CH3:29].[NH3:30].C([O:34][CH2:35]C)(=O)C.C(#[N:39])C>C(OCC)(=O)C.[Ag]OC#N>[CH3:28][O:27][C:23]1[CH:22]=[C:21]([CH:26]=[CH:25... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.NO>>ONC(OC(C)(C)C)=O | 5 |
[CH3:1][O:2][CH2:3][CH2:4][O:5][C:6]1[CH:11]=[C:10]([N+:12]([O-])=O)[CH:9]=[CH:8][C:7]=1[NH:15][C:16](=[O:18])[CH3:17].CO.[H][H].[C:23](/[C:25](=[CH:31]\OCC)/[C:26]([O:28][CH2:29][CH3:30])=[O:27])#[N:24]>[Pd].C1COCC1.C1(C)C=CC=CC=1.C(O)(=O)C>[C:16]([NH:15][C:7]1[CH:8]=[CH:9][C:10]([NH:12]/[CH:31]=[C:25](\[C:23]#[N:24])... | 1 |
ClC=1C=CC=2N(N1)C=NN2>CCO[H].C(C)(C)N(C(C)C)CC.C(=O)(OC(C)(C)C)N1CCNCC1>N=1N=CN2N=C(C=CC21)N2CCN(CC2)C(=O)OC(C)(C)C | 4 |
ClC1=C(C#N)C=CC(=C1)F.N[C@H]([C@@H](O)C)C(=O)O>C([O-])([O-])=O.[K+].[K+].CS(=O)C>ClC=1C=C(C=CC1C#N)N[C@@H](C(=O)O)[C@H](C)O | 3 |
Cl[C:2]1[C:7]([C:8]([O:10][CH2:11][CH3:12])=[S:9])=[CH:6][N:5]=[C:4]([CH3:13])[N:3]=1.[NH2:14][C:15]1[CH:16]=[C:17]([CH2:21][C:22]([O:24][CH2:25][CH3:26])=[O:23])[CH:18]=[CH:19][CH:20]=1.C(N(CC)CC)C>O1CCOCC1>[CH2:25]([O:24][C:22]([CH2:21][C:17]1[CH:16]=[C:15]([NH:14][C:2]2[C:7]([C:8]([O:10][CH2:11][CH3:12])=[S:9])=[CH:... | 1 |
C(C#C)(=O)OC.FC1=CC=C(C=C1)C1=C(N=C(N1)C(C)C)C1=NC(=NC=C1)N(C(C)=O)C1=CC=CC=C1>>FC1=CC=C(C=C1)C1=C(N=C(N1/C=C/C(=O)OC)C(C)C)C1=NC(=NC=C1)N(C(C)=O)C1=CC=CC=C1 | 5 |
[CH3:1][C:2]1[N:6]([C:7]2[CH:12]=[CH:11][C:10]([N+:13]([O-])=O)=[CH:9][CH:8]=2)[N:5]=[C:4]([C:16]([N:18]2[CH2:23][CH2:22][N:21]([CH3:24])[CH2:20][CH2:19]2)=[O:17])[N:3]=1.[H][H]>CO.[Pd]>[NH2:13][C:10]1[CH:9]=[CH:8][C:7]([N:6]2[C:2]([CH3:1])=[N:3][C:4]([C:16]([N:18]3[CH2:23][CH2:22][N:21]([CH3:24])[CH2:20][CH2:19]3)=[O:... | 2 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[S:12][C:11]([N:13]([CH3:15])[CH3:14])=[N:10][C:9]=2[C:16]2[CH:17]=[C:18]([NH:22][C:23](=[O:32])[C:24]3[C:29]([F:30])=[CH:28][CH:27]=[CH:26][C:25]=3[F:31])[CH:19]=[CH:20][CH:21]=2)[CH:5]=[CH:4][N:3]=1.[N:33]1([CH2:38][C:39]2[CH:40]=[C:41]([NH2:45])[CH:42]=[CH:43][CH:44]=2)[CH2:37][CH2:36][CH2:... | 2 |
C(=O)OCC.BrC1=C(C=C(CN)C=C1)C>CCN(CC)CC>BrC1=C(C=C(CNC=O)C=C1)C | 3 |
[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[C:3]([NH2:11])[CH:2]=1.[C:12]([O:16][C:17]([N:19]1[CH2:24][CH2:23][C:22](=O)[CH2:21][CH2:20]1)=[O:18])([CH3:15])([CH3:14])[CH3:13].C(O)(=O)C.ClC(Cl)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>[Na+].[Cl-]>[C:12]([O:16][C:17]([N:19]1[CH2:24][CH2:23][CH:22]([NH:11][C:3]2[... | 1 |
FC=1C=C(C=CC1F)[C@@H](C)O.C(C)OC(=O)C1(CC1)C1=CC=C(C=C1)C1=C(C=C(C=C1)C=1SC(=CC1C(N)=O)Cl)OC>>C(C)OC(=O)C1(CC1)C1=CC=C(C=C1)C1=C(C=C(C=C1)C=1SC(=CC1NC(=O)O[C@H](C)C1=CC(=C(C=C1)F)F)Cl)OC | 5 |
C1(=CC=CC=C1)C(C(=O)O)CC.COC1(NC=CC=C1)CC1=CN=C(S1)N>>COC1=NC=CC=C1CC1=CN=C(S1)NC(C(CC)C1=CC=CC=C1)=O | 5 |
[Br:1][C:2]1[CH:9]=[C:8]([F:10])[C:5]([C:6]#[N:7])=[C:4](F)[CH:3]=1.[OH:12][C@H:13]1[CH2:18][CH2:17][CH2:16][CH2:15][C@@H:14]1[NH2:19].C(N(C(C)C)CC)(C)C>CS(C)=O>[Br:1][C:2]1[CH:3]=[C:4]([NH:19][C@H:14]2[CH2:15][CH2:16][CH2:17][CH2:18][C@@H:13]2[OH:12])[C:5]([C:6]#[N:7])=[C:8]([F:10])[CH:9]=1 | 2 |
CC1=NC(=NC(=C1C(C(=O)OC)CCC)C1=CC=CC=C1)\C=C\C1=CC=CC=C1>C1CCCO1.CCO[H].[OH-].[Na+]>CC1=NC(=NC(=C1C(C(=O)O)CCC)C1=CC=CC=C1)\C=C\C1=CC=CC=C1 | 3 |
ClC=1N=NC(=CC1Cl)C1=CC=CC=C1>C(C)(=O)O>ClC=1C(NN=C(C1)C1=CC=CC=C1)=O | 3 |
N1N=CN=C1.BrCCN1C(C=2C(C1=O)=CC=CC2)=O>>N1(N=CN=C1)CCN1C(C2=CC=CC=C2C1=O)=O | 5 |
COC1=CC=2CCN3C[C@H]4CCCN([C@H]4C[C@H]3C2C=C1)S(=O)(=O)C>C(C)OCC.CO[H].Cl>Cl.COC1=CC=2CCN3C[C@H]4CCCN([C@H]4C[C@H]3C2C=C1)S(=O)(=O)C | 3 |
BrC=1C=NC=C(C1)OC1=CC=CC=C1.N1CC2(CC1)N1CCC(C2)C1>>O(C1=CC=CC=C1)C=1C=C(C=NC1)N1CC2(CC1)N1CCC(C2)C1 | 5 |
Br[C:2]1[N:6]2[C:7]3[C:12]([N:13]=[C:14]([NH:15][CH2:16][CH:17]([CH3:19])[CH3:18])[C:5]2=[N:4][CH:3]=1)=[CH:11][CH:10]=[CH:9][CH:8]=3.[CH:20]1([NH:23][C:24]([C:26]2[CH:31]=[CH:30][C:29](B(O)O)=[CH:28][CH:27]=2)=[O:25])[CH2:22][CH2:21]1.C(=O)([O-])[O-].[K+].[K+]>CN1C(=O)CCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=C... | 1 |
OP(=O)(O)[O-].[K+].[OH-].[Na+].CC(CC(=O)OC)C(CC=C(C)C)[N+](=O)[O-]>C(C)OCC.CO[H].C[O-].[Na+].Cl[Ti](Cl)Cl>CC(CC(=O)OC)C(CC=C(C)C)=O | 3 |
[OH:1][CH:2]1[CH2:7][CH:6]([CH3:8])[O:5][C:4](=[O:9])[CH2:3]1.N1C=CC=CC=1.[S:16](Cl)([CH3:19])(=[O:18])=[O:17]>ClCCl>[S:16]([O:1][CH:2]1[CH2:7][CH:6]([CH3:8])[O:5][C:4](=[O:9])[CH2:3]1)([CH3:19])(=[O:18])=[O:17] | 1 |
ClC1=NC2=CC(=C(C=C2C(=N1)N)OC)OC.Br.O1C(CCC1)C(=O)N1CCNCC1>CCN(CC)CC.C(CCC)O>NC1=NC(=NC2=CC(=C(C=C12)OC)OC)N1CCN(CC1)C(=O)C1OCCC1 | 3 |
ClC1=CC=C(C=O)C=C1>CCN(CC)CC.CCO[H].[Cl-].C(C1=CC=CC=C1)[N+]1=CSC(=C1C)CCO>ClC1=CC=C(C=C1)C(C(O)C1=CC=C(C=C1)Cl)=O | 3 |
[BH4-].[Na+].[O:3]=[CH:4][CH2:5][O:6][C:7]1([C:20]2[CH:21]=[N:22][CH:23]=[CH:24][CH:25]=2)[CH2:12][CH2:11][N:10]([C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])[CH2:9][CH2:8]1>>[OH:3][CH2:4][CH2:5][O:6][C:7]1([C:20]2[CH:21]=[N:22][CH:23]=[CH:24][CH:25]=2)[CH2:12][CH2:11][N:10]([C:13]([O:15][C:16]([CH3:17])([CH... | 1 |
[CH3:1][O:2][C:3](=[O:15])[CH2:4][CH2:5][S:6](=[O:14])(=[O:13])[NH:7][CH2:8][CH2:9][CH2:10][CH:11]=[CH2:12].[C:16]([O-])([O-])=O.[K+].[K+].CI>CN(C=O)C.CCOC(C)=O>[CH3:1][O:2][C:3](=[O:15])[CH2:4][CH2:5][S:6](=[O:14])(=[O:13])[N:7]([CH3:16])[CH2:8][CH2:9][CH2:10][CH:11]=[CH2:12] | 1 |
Cl.[CH:2]1([CH2:8][CH2:9][C:10]([O:12][CH2:13][CH2:14][CH2:15][CH2:16][C:17]2([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)OCC[O:18]2)=[O:11])[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1.CCCCCCC.CCOCC>C1COCC1>[CH:2]1([CH2:8][CH2:9][C:10]([O:12][CH2:13][CH2:14][CH2:15][CH2:16][C:17](=[O:18])[C:22]2[CH:23]=[CH:24][CH:25]=[CH:2... | 1 |
Cl.N[C@H](C=1N=C2N(N=CC(=C2)[C@H](N2C(NC3(CC3)CC2)=O)C2CC2)C1)C1CCC(CC1)(F)F.CC=1C(=NON1)C(=O)ON1C(CCC1=O)=O>ClCCl.CCN(CC)CC>C1(CC1)[C@H](C1=CC=2N(N=C1)C=C(N2)[C@@H](NC(=O)C2=NON=C2C)C2CCC(CC2)(F)F)N2CCC1(CC1)NC2=O | 3 |
C[CH:2]1[C:11]2[C:10]3[CH:12]=[CH:13][CH2:14][CH2:15][C:9]=3[CH:8]=[CH:7][C:6]=2[NH:5][CH2:4][CH2:3]1.N.[Li].[CH2:18](O)C>CCOCC.O>[CH3:18][N:5]1[CH:6]2[CH:11]([C:10]3[CH2:12][CH:13]=[CH:14][CH2:15][C:9]=3[CH2:8][CH2:7]2)[CH2:2][CH2:3][CH2:4]1 | 1 |
[CH3:1][C:2]1([CH3:9])[CH2:6][C:5](=[O:7])[C:4](I)=[CH:3]1.[C:10]1(B(O)O)[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.C1([As](C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C([O-])([O-])=O.[Na+].[Na+]>C1C=CC=CC=1>[CH3:1][C:2]1([CH3:9])[CH2:6][C:5](=[O:7])[C:4]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[CH:3]1 | 1 |
[CH2:1]([N:8]([CH2:13][CH:14]([CH2:25][O:26][Si:27]([C:30]([CH3:33])([CH3:32])[CH3:31])([CH3:29])[CH3:28])[CH:15]([C:17]1[CH:22]=[CH:21][C:20]([Cl:23])=[C:19]([Cl:24])[CH:18]=1)[OH:16])[C:9](=[O:12])[CH2:10]Cl)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CC(C)([O-])C.[Na+]>C1COCC1>[CH2:1]([N:8]1[CH2:13][CH:14]([CH2:25][O:2... | 1 |
[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[CH:4][C:3]=1[S:9]([N:12]([C:21]1[C:26]([O:27][CH3:28])=[N:25][C:24]([S:29][CH2:30][CH:31](O)[C:32]2[O:33][CH:34]=[CH:35][N:36]=2)=[CH:23][N:22]=1)[CH2:13][O:14][CH2:15][CH2:16][Si:17]([CH3:20])([CH3:19])[CH3:18])(=[O:11])=[O:10].CS([Cl:42])(=O)=O.C(N(CC)CC)C>ClCCl.C(OCC)(=O)C>[Cl... | 2 |
COCOC=1C=CC(=NC1[N+](=O)[O-])C1=NC(=CC=C1)C>ClCCl.C(=O)(C(F)(F)F)O.N>CC1=CC=CC(=N1)C1=NC(=C(C=C1)O)[N+](=O)[O-] | 3 |
[Br:1][C:2]1[N:7]=[C:6]([CH2:8][O:9][CH2:10][C:11]([OH:13])=O)[CH:5]=[CH:4][CH:3]=1.[NH:14]1[CH2:19][CH2:18][O:17][CH2:16][CH2:15]1.C(N(C(C)C)C(C)C)C.O.ON1C2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC>ClCCl>[Br:1][C:2]1[N:7]=[C:6]([CH2:8][O:9][CH2:10][C:11]([N:14]2[CH2:19][CH2:18][O:17][CH2:16][CH2:15]2)=[O:13])[CH:5]=[CH:4][CH:3... | 1 |
COC(C1=C(C(=CC=C1)OC)OCC1=CC=CC=C1)=O>O.C1CCCO1.CO[H].[OH-].[Na+]>C(C1=CC=CC=C1)OC1=C(C(=O)O)C=CC=C1OC | 3 |
FC1=CC=C(C=C1)N=C=S.C(C)(=N)N.BrCC(=O)C1=CC=C(C=C1)OC(F)F>CC#N.C1CCC2=NCCCN2CC1>FC(OC1=CC=C(C=C1)C(=O)C1=C(N=C(S1)NC1=CC=C(C=C1)F)C)F | 3 |
[OH:1][C:2]1[C:7]([CH:8]=[O:9])=[CH:6][C:5]([O:10][CH3:11])=[N:4][CH:3]=1.Cl[CH2:13][C:14]1[C:15]2[N:16]([CH:20]=[CH:21][N:22]=2)[CH:17]=[CH:18][CH:19]=1.C([O-])([O-])=O.[K+].[K+]>CN(C=O)C>[N:22]1[CH:21]=[CH:20][N:16]2[CH:17]=[CH:18][CH:19]=[C:14]([CH2:13][O:1][C:2]3[C:7]([CH:8]=[O:9])=[CH:6][C:5]([O:10][CH3:11])=[N:4]... | 1 |
[N+](#[C-])CC(=O)OCC.P(=O)(OCC)(OCC)Cl.C1C(=O)NC2=CC=CC=C2N1>>C1=NC(=C2N1C1=CC=CC=C1NC2)C(=O)OCC | 5 |
BrC1=CC2=CC3=CC=CC=C3C=C2C=C1.C1=C(C=CC=2C3=CC=CC=C3C3=CC=CC=C3C12)B(O)O>C([O-])([O-])=O.[Na+].[Na+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C1=C(C=CC2=CC3=CC=CC=C3C=C12)C1=CC=2C3=CC=CC=C3C3=CC=CC=C3C2C=C1 | 3 |
[N:1]([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][O:10][C@H:11]1[CH2:17][N:16]([CH3:18])[C:15](=[O:19])[C@@H:14]([NH:20][C:21](=[O:40])[C@@H:22]([C@H:25]2[C@H:30]([OH:31])[C@@H:29](/[CH:32]=[CH:33]/[C:34]([CH3:37])([CH3:36])[CH3:35])[O:28]C(C)(C)[O:26]2)[O:23][CH3:24])[CH2:13][CH2:12]1)=[N+:2]=[N-:3].C(O)(=O)CCCCCCCCCCC... | 1 |
COC(=O)N[C@@H](C(=O)O)C1=CC=CC=C1.COC(NC(C(C)C)C(=O)N1C(CCC1)C=1NC(=CN1)C1=CC=C(C=C1)C1=CC2=CC=C(C=C2C=C1)C=1NC(=NC1)[C@H]1N(CCC1)C(C(C1=CC=CC=C1)NC(=O)OC)=O)=O>>COC(NC(C(C)C)C(=O)N1C(CCC1)C=1NC(=CN1)C1=CC=C(C=C1)C1=CC2=CC=C(C=C2C=C1)C=1NC(=NC1)C1N(CCC1)C(C(C1=CC=CC=C1)NC(=O)OC)=O)=O | 3 |
BrC=1C=NN(C1)C.CC1(OB(OC1(C)C)C1=CCC(CC1)C(=O)OCC)C>>CN1N=CC(=C1)C1=CCC(CC1)C(=O)OCC | 5 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH:9]([NH:19][S:20]([C:23]2[CH:28]=[CH:27][C:26]([C:29]3[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=3)=[CH:25][CH:24]=2)(=[O:22])=[O:21])[C:10]([N:12]2[CH2:17][CH2:16][CH:15]([CH3:18])[CH2:14][CH2:13]2)=[O:11])=[CH:4][C:3]=1[N+:35]([O-])=O.[CH:38](O)=O>[Pd]>[NH:1]1[C:2]2[CH:7]=[CH:6][C... | 1 |
[C:1]([O:5][C:6]([NH:8][CH2:9][C@H:10]1[CH2:15][CH2:14][C@H:13](C(O)=O)[CH2:12][CH2:11]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C([N:21]([CH2:24]C)CC)C.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:33])C=CC=CC=1.[CH2:43]([OH:50])[C:44]1[CH:49]=[CH:48][CH:47]=[CH:46][CH:45]=1>C1C=CC=CC=1>[CH2:43]([O:50][C:24](=[O:33])[NH:21][C@H:13]1[CH2... | 1 |
[CH3:1][O:2][C@H:3]1[C@H:8]([N:9]2[CH2:13][CH2:12][O:11][C:10]2=[O:14])[CH2:7][CH2:6][N:5](C(OC(C)(C)C)=O)[CH2:4]1.[C:22]([OH:28])([C:24]([F:27])([F:26])[F:25])=[O:23]>C(Cl)Cl>[OH:28][C:22]([C:24]([F:27])([F:26])[F:25])=[O:23].[CH3:1][O:2][C@H:3]1[C@H:8]([N:9]2[CH2:13][CH2:12][O:11][C:10]2=[O:14])[CH2:7][CH2:6][NH:5][C... | 2 |
COC=1C=C(C(=O)OC)C=CC1>CC#N.C1(=CC=CC=C1)C.[H-].[Na+]>COC=1C=C(C(=O)CC#N)C=CC1 | 3 |
[C:1]([O:5][C:6]([C:8]1([C:13]([O:15]C(C)(C)C)=[O:14])[CH2:10][CH:9]1[CH2:11][CH3:12])=[O:7])([CH3:4])([CH3:3])[CH3:2].CC(C)([O-])C.[K+]>CCOCC.O>[C:1]([O:5][C:6]([C:8]1([C:13]([OH:15])=[O:14])[CH2:10][CH:9]1[CH2:11][CH3:12])=[O:7])([CH3:2])([CH3:3])[CH3:4] | 1 |
CN1CCN(CC1)CCN.C(C)(C)(C)C1=CC=C(C=C1)N1C(N(C(C1=O)(C)C)CC1=CC=2N(C=C1)OC(N2)=S)=O>>C(C)(C)(C)C1=CC=C(C=C1)N1C(N(C(C1=O)(C)C)CC1=CC(=NC=C1)NC(=O)NCCN1CCN(CC1)C)=O | 5 |
CC1N2C3C(C(C(C(O)=O)=C2)=O)=CC(F)=C(N2CCN(C)CC2)C=3OC1.FC1C(F)=C(F)C=CC=1[N+]([O-])=O.OC1C(F)=C(F)C=CC=1[N+]([O-])=O.[OH-].[K+].[CH2:53]([O:57][C:58]1[C:63]([F:64])=[C:62]([F:65])[CH:61]=[CH:60][C:59]=1[N+:66]([O-])=O)[C:54]([CH3:56])=O.FC1C=CC2NC(C)COC=2C=1F.[CH2:82]=[C:83]([C:104]([O-])=[O:105])[C:84]([O:86][CH:87]1[... | 1 |
NC1CCN(CC1)CC1=CC=CC=C1>N(C)(C)C=O.[HH].C1(CCCCC1)N=C=NC1CCCCC1>C(C1=CC=CC=C1)N1CCC(CC1)NC(=NC1CCCCC1)NC1CCCCC1 | 3 |
BrC(C(=O)OCC)C.ClC1=CC=C(CS)C=C1>C([O-])([O-])=O.[K+].[K+].CC(=O)C.[I-].[K+]>ClC1=CC=C(CSC(C(=O)OCC)C)C=C1 | 3 |
C([O:8][C:9]1[C:14](=[O:15])[CH:13]=[CH:12][N:11]([CH2:16][CH2:17][OH:18])[C:10]=1[CH:19]([OH:26])[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)C1C=CC=CC=1>CO.[Pd]>[OH:8][C:9]1[C:14](=[O:15])[CH:13]=[CH:12][N:11]([CH2:16][CH2:17][OH:18])[C:10]=1[CH:19]([OH:26])[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1 | 1 |
C(C1=CC=CC=C1)N1C(=NC2=C(C1=O)C1=C(S2)CCCC1C)C1=CC(=C(C(=C1)OC)OC)OC>>C(C1=CC=CC=C1)N1C(=NC2=C(C1=O)C1=C(S2)C(CCC1C)=O)C1=CC(=C(C(=C1)OC)OC)OC | 5 |
S1N=CN=C1C1=NN=C2N1CCNC2.ClC=1C(=C(C(=O)Cl)C=CC1)C>ClCCl.CCN(CC)CC>ClC=1C(=C(C=CC1)C(=O)N1CC=2N(CC1)C(=NN2)C2=NC=NS2)C | 3 |
C(CCCCCCCCCCC)N.ClC1=C2NC=NC2=NC=N1>O.C(CC)O>C(CCCCCCCCCCC)NC1=C2NC=NC2=NC=N1 | 3 |
C(CCCCCC)N.C1(=CC=CC=C1)C=1N=C(NC1C1=CC=CC=C1)SCCCCC(=O)O>C1(=CC=CC=C1)C.B(F)(F)F.CCOCC>C1(=CC=CC=C1)C=1N=C(NC1C1=CC=CC=C1)SCCCCC(=O)NCCCCCCC | 3 |
[N:1]1([C:7]2[CH:12]=[CH:11][C:10]([NH:13][C:14]([C:16]3[C:17]([C:22]4[CH:27]=[CH:26][C:25]([C:28]([F:31])([F:30])[F:29])=[CH:24][CH:23]=4)=[CH:18][CH:19]=[CH:20][CH:21]=3)=[O:15])=[CH:9][CH:8]=2)[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.CCN(CC)CC.[C:39]([C:41]1[CH:42]=[C:43]([CH:47]=[CH:48][CH:49]=1)[C:44](Cl)=[O:45])#[N:40... | 1 |
FC1=CC=C(C=C1)C1=CC(=C(C=C1)NC(OC(C)(C)C)=O)NC(C1=CC=C(C=C1)S(=O)(=N)C1=NC=C(C=C1)F)=O>ClCCl.C(=O)(C(F)(F)F)O>NC1=C(C=C(C=C1)C1=CC=C(C=C1)F)NC(C1=CC=C(C=C1)S(=O)(=N)C1=NC=C(C=C1)F)=O | 3 |
[C:1]([C:4]([CH2:21][CH:22]=[CH:23][CH:24]([O:30]C(=O)C)[CH2:25][CH2:26][CH2:27][CH2:28][CH3:29])([CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]([O:18]CC)=[O:17])C(OCC)=O)(=[O:3])[CH3:2].[OH-].[Na+]>O.C(O)C>[C:1]([CH:4]([CH2:21]/[CH:22]=[CH:23]/[CH:24]([OH:30])[CH2:25][CH2:26][CH2:27][CH2:28][CH3:29])[CH2:10][C... | 1 |
Cl[C:2]1[NH:3][C:4](=[O:12])[C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2.[CH2:13]([N:15]1[CH2:20][CH2:19][NH:18][CH2:17][CH:16]1[CH2:21][OH:22])[CH3:14]>>[CH2:13]([N:15]1[CH2:20][CH2:19][N:18]([C:2]2[NH:3][C:4](=[O:12])[C:5]3[C:10]([CH:11]=2)=[CH:9][CH:8]=[CH:7][CH:6]=3)[CH2:17][CH:16]1[CH2:21][OH:22])[CH3:14] | 2 |
C(C)N1C=C(C2=CC=C(C=C12)OC)C(C)=O.C(C)N1C=CC2=CC=C(C=C12)OC>C1CCNC1.COC(N(C)C)OC>C(C)N1C=C(C2=CC=C(C=C12)OC)C1=CC=NO1 | 3 |
N1(CCCC1)C1CCNCC1.COC1=C(C(=O)O)C(=CC(=N1)C1=CC(=CC=C1)C(F)(F)F)C>>COC1=NC(=CC(=C1C(=O)N1CCC(CC1)N1CCCC1)C)C1=CC(=CC=C1)C(F)(F)F | 5 |
ClC1=C(C(=CC(=C1)C(=C)C)Cl)Cl>N(C)(C)C=O.F[B-](F)(F)F.F[B-](F)(F)F.ClC[N+]12CC[N+](CC1)(CC2)F>ClC1=C(C(=CC(=C1)C(=C)CF)Cl)Cl | 3 |
ClC=1C=CC(=NC1)NC(C1=C(C=CC=C1)[N+](=O)[O-])=O>C1CCCO1.[HH].C(C)(=O)OCC.[Ni]>ClC=1C=CC(=NC1)NC(C1=C(C=CC=C1)N)=O | 3 |
BrC(C(=O)OCC)CBr.C(C1=CC=CC=C1)NCCNCC1=CC=CC=C1>>C(C1=CC=CC=C1)N1C(CN(CC1)CC1=CC=CC=C1)C(=O)OCC | 5 |
Cl[Si](C)(C)C.[N:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.Cl[S:13]([C:16]1[CH:25]=[CH:24][CH:23]=[CH:22][C:17]=1[C:18]([O:20][CH3:21])=[O:19])(=[O:15])=[O:14].Cl>ClCCl>[CH3:21][O:20][C:18]([C:17]1[CH:22]=[CH:23][CH:24]=[CH:25][C:16]=1[S:13]([NH:6][C:11]1[CH:24]=[CH:25][C:16]2[C:9](=[CH:8][CH:7]=[CH:22][CH:17]=2)[C:10]=1... | 1 |
COC(CC1=C(N(C2=NC=CC=C21)CC2=CC=CC=C2)C)=O>>C(C1=CC=CC=C1)N1C(=C(C=2C1=NC=CC2)CC(=O)O)C | 5 |
N1CCC1.C(C)(C)(C)OC(NC1CCC(CC1)=O)=O>>N1(CCC1)C1CCC(CC1)NC(OC(C)(C)C)=O | 5 |
COC1=C(C(=O)OC)C=C(C(=C1)C)CCC=O>>BrC(CC=1C(=CC(=C(C(=O)OC)C1)OC)C)C=O | 5 |
[CH3:1][CH:2]1[CH2:7][CH2:6][C:5](=O)[CH:4]([CH2:9][C:10](=O)[CH3:11])[CH2:3]1.[NH2:13][C:14]1[CH:22]=[CH:21][C:17]([C:18]([OH:20])=[O:19])=[CH:16][CH:15]=1>>[CH3:11][C:10]1[N:13]([C:14]2[CH:22]=[CH:21][C:17]([C:18]([OH:20])=[O:19])=[CH:16][CH:15]=2)[C:5]2[CH2:6][CH2:7][CH:2]([CH3:1])[CH2:3][C:4]=2[CH:9]=1 | 1 |
C1(=C(C=CC=C1)C(C(=O)OCC)C)C1=CC=CC=C1>O.C1CCCO1.CO[H].O[Li].O>C1(=C(C=CC=C1)C(C(=O)O)C)C1=CC=CC=C1 | 3 |
[ClH:1].C(OC(=O)[NH:8][CH2:9][CH2:10][CH2:11][CH2:12][C@H:13]([NH:52]C(OC(C)(C)C)=O)[C:14](=[O:51])[NH:15][C:16]1[CH:21]=[C:20]([CH:22]([CH3:24])[CH3:23])[C:19]([O:25][S:26](=[O:47])(=[O:46])[NH:27][C:28](=[O:45])[CH2:29][C:30]2[C:35]([CH:36]([CH3:38])[CH3:37])=[CH:34][C:33]([CH:39]([CH3:41])[CH3:40])=[CH:32][C:31]=2[C... | 1 |
[CH3:1][O:2][C:3]([C:5]1[C:10](Br)=[C:9]([NH:12][CH2:13][C:14]2[O:15][CH:16]=[CH:17][CH:18]=2)[CH:8]=[C:7]([Cl:19])[N:6]=1)=[O:4].[CH3:20][Sn](C)(C)C.O>CN(C)C=O.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>[CH3:1][O:2][C:3]([C:5]1[C:10]([CH3:20])=[C:9]([NH:12][CH2:13][C:1... | 2 |
O=C1C=2C=CC=NC2C2=C(N1)C=CC(=C2)OC2CCN(CC2)C(=O)OC(C)(C)C>Cl.O1CCOCC1>N1CCC(CC1)OC1=CC2=C(NC(C=3C=CC=NC23)=O)C=C1 | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([I:11])=[C:6]([CH:10]=1)[C:7](Cl)=[O:8].[N:12]1[CH:17]=[CH:16]C=[CH:14][CH:13]=1.O1CCCC1.C(NCC)C>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([I:11])=[C:6]([CH:10]=1)[C:7]([N:12]([CH2:17][CH3:16])[CH2:13][CH3:14])=[O:8] | 1 |
C([Li])CCC.Br[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.[Br:13][C:14]1[CH:15]=[C:16]([CH3:22])[C:17](I)=[C:18]([CH3:20])[CH:19]=1>O1CCCC1.[Cl-].[Zn+2].[Cl-]>[Br:13][C:14]1[CH:15]=[C:16]([CH3:22])[C:17]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)=[C:18]([CH3:20])[CH:19]=1 | 1 |
[S-]C#N.[NH4+].BrC#CC(=O)OC>S(O)(O)(=O)=O>BrC(=CC(=O)OC)SC#N | 3 |
N1=CN=CC(=C1)C=O>O.CO[H].[Cl-].[NH4+].[C-]#N.[K+]>NC(C#N)C=1C=NC=NC1 | 3 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[O:9][C:8](C(O)=O)=[C:7]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=3[CH3:19])[C:6]=2[CH:20]=1.C1(P(N=[N+]=[N-])(C2C=CC=CC=2)=[O:28])C=CC=CC=1.C([N:40]([CH2:43]C)CC)C.[CH:45]([C:48]1[CH:54]=[CH:53][CH:52]=[C:51]([CH:55]([CH3:57])[CH3:56])[C:49]=1[NH2:50])([CH3:47])[CH3:46]>C1C=CC=CC=1>[C... | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[C:10]([C:18]#[N:19])=[CH:11][C:12]2[N:13]([CH:15]=[CH:16][N:17]=2)[CH:14]=1.B.C1COCC1.CO>C1COCC1>[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[C:9]1[C:10]([CH2:18][NH2:19])=[CH:11][C:12]2[N:13]([CH:15]=[CH:16][N:17]=2)[CH:14]=1 | 1 |
O(C1=CC=CC=C1)C(=O)NC1=CC=NC=C1.NC=1C=C(C=CC1)C(=O)N1CCN(CC1)CC1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O>>FC(C(C(F)(F)F)(O)C1=CC=C(CN2CCN(CC2)C(=O)C=2C=C(C=CC2)NC(=O)NC2=CC=NC=C2)C=C1)(F)F | 5 |
C(OC1C([Cl:15])=NC=CC=1)C1C=CC=CC=1.[CH2:16]([O:23][C:24]1[CH:29]=[CH:28][NH:27][C:26](=O)[CH:25]=1)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.P(Cl)(Cl)(Cl)=O>>[CH2:16]([O:23][C:24]1[CH:29]=[CH:28][N:27]=[C:26]([Cl:15])[CH:25]=1)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1 | 1 |
BrC=1C=C(C=NC1)O>O.C([O-])([O-])=O.[Na+].[Na+]>BrC=1C=C(C(=NC1)I)O | 3 |
ClC=1N=CC(=NC1)C(=O)O.O1C(CCCC1)OCCO>>O1C(CCCC1)OCCOC(=O)C1=NC=C(N=C1)Cl | 5 |
I[C:2]1[CH:7]=[CH:6][C:5]([S:8]([CH3:11])(=[O:10])=[O:9])=[CH:4][C:3]=1[C:12]([N:14]1[CH2:19][CH2:18][N:17]([C:20]2[CH:25]=[CH:24][C:23]([C:26]([F:29])([F:28])[F:27])=[CH:22][CH:21]=2)[CH2:16][CH2:15]1)=[O:13].[CH3:30][C:31]1[CH:35]=[CH:34][NH:33][N:32]=1>>[CH3:11][S:8]([C:5]1[CH:6]=[CH:7][C:2]([N:33]2[CH:34]=[CH:35][C... | 1 |
O=C1C=C(OC12CCN(CC2)C(=O)OC(C)(C)C)C2=CC=NC=C2>>BrC1=C(OC2(C1=O)CCN(CC2)C(=O)OC(C)(C)C)C2=CC=NC=C2 | 5 |
CC(C(=O)OC)(CCC(N(CC1=CC(=CC=C1)C(NC=1SC2=C(C1C(NC1=CC=C(C=C1)CCCN1CCNCC1)=O)CCCC2)=O)C(CC)CC)=O)C>C=O>CC(C(=O)OC)(CCC(=O)N(C(CC)CC)CC1=CC(=CC=C1)C(NC=1SC2=C(C1C(NC1=CC=C(C=C1)CCCN1CCN(CC1)C)=O)CCCC2)=O)C | 3 |
[Br:1][CH:2]([CH2:6][CH2:7]Cl)[C:3](Br)=[O:4].[NH2:9][C:10]1[CH:17]=[CH:16][C:13]([C:14]#[N:15])=[CH:12][CH:11]=1.[OH-].[Na+]>C(#N)C>[Br:1][CH:2]1[CH2:6][CH2:7][N:9]([C:10]2[CH:17]=[CH:16][C:13]([C:14]#[N:15])=[CH:12][CH:11]=2)[C:3]1=[O:4] | 1 |
NC1=C(C(=NN1C)OC)C1=CC2=C(OCO2)C=C1.C(C)(C)C1=CC=C(C=C1)S(=O)(=O)Cl>>O1COC2=C1C=CC(=C2)C=2C(=NN(C2NS(=O)(=O)C2=CC=C(C=C2)C(C)C)C)OC | 5 |
FC(F)(F)[C:3]1[CH:4]=[C:5]([CH:19]=[CH:20][CH:21]=1)[CH2:6][O:7][N:8]1C(=O)C2=CC=CC=C2C1=O.O.NN.[Cl:27][CH2:28]Cl.[CH2:30](O)[CH3:31]>>[ClH:27].[CH:30]([C:21]1[CH:3]=[CH:4][C:5]([CH2:6][O:7][NH2:8])=[CH:19][CH:20]=1)([CH3:31])[CH3:28] | 2 |
[Li+].CC(O[Al-](OC(C)(C)C)OC(C)(C)C)(C)C.[C:18]1([C:26](OCC)=[O:27])([C:21]([O:23][CH2:24][CH3:25])=[O:22])[CH2:20][CH2:19]1>C1COCC1.C(Cl)Cl>[CH2:24]([O:23][C:21]([C:18]1([CH2:26][OH:27])[CH2:20][CH2:19]1)=[O:22])[CH3:25] | 1 |
[CH:1]12[CH2:13][CH:4]([C:5]3[C:6]([OH:12])=[CH:7][CH:8]=[C:9]([OH:11])[C:10]=31)[CH2:3][CH2:2]2.B(F)(F)F.[CH3:18]COCC.[CH3:23][C:24]1([CH:30]=[CH2:31])[O:28][C:27](=[O:29])[CH2:26][CH2:25]1.O>O1CCOCC1>[CH3:18][O:28][C:27](=[O:29])[CH2:26][CH2:25][C:24]1([CH3:23])[CH2:30][CH2:31][C:7]2[C:6](=[C:5]3[CH:4]4[CH2:13][CH:1]... | 1 |
BrC1=CC(=C(C=O)C=C1)F>CO[H].O.C1(=CC=C(C=C1)S(=O)(=O)O)C>BrC1=CC(=C(C=C1)C(OC)OC)F | 3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.