smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:10])[CH3:9])=[CH:4][C:3]=1[C:11]([F:14])([F:13])[F:12].I[CH2:16][CH3:17].C(=O)([O-])[O-].[Cs+].[Cs+].CN(C)C=O>O>[CH2:16]([O:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:10])[CH3:9])=[CH:4][C:3]=1[C:11]([F:12])([F:13])[F:14])[CH3:17] | 2 |
C1(CCCCC1)NC=1C2=C(N=C(N1)NC1=CC=C(OCCCCCCC(=O)OC)C=C1)N(C=C2)CC2=CC=C(C=C2)OC>CO[H].[HH].[Pd]>C1(CCCCC1)NC=1C2=C(N=C(N1)NC1=CC=C(OCCCCCCC(=O)OC)C=C1)N(CC2)CC2=CC=C(C=C2)OC | 3 |
[S:1]1[CH:5]=[CH:4][C:3]2[C:6](=[O:9])[CH2:7][CH2:8][C:2]1=2.[BH4-].[Na+].[CH3:12]O>>[CH3:12][O:9][CH:6]1[C:3]2[CH:4]=[CH:5][S:1][C:2]=2[CH2:8][CH2:7]1 | 2 |
FC(C=1C=C(C(=O)Cl)C=CC1)(F)F.C(#N)C=1C(=C2C=C(N(C2=CC1)C/C(/NO)=N/[H])CCC)C(F)(F)F>>C(CC)C=1N(C2=CC=C(C(=C2C1)C(F)(F)F)C#N)CC1=NOC(=N1)C1=CC(=CC=C1)C(F)(F)F | 5 |
COC([C@H]([C@@H](C)O)NC(C1=CC=C(C=C1)N1CCC(CC1)C1=CC=C(C=C1)CN1CCOCC1)=O)=O>C1CCCO1.CO[H].CO[H].C[O-].[Na+].Cl.NO>O[C@@H]([C@@H](C(NO)=O)NC(C1=CC=C(C=C1)N1CCC(CC1)C1=CC=C(C=C1)CN1CCOCC1)=O)C | 3 |
FC(COS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F>O.[Br-].[Li+].COCCOCCOC>BrCC(C(F)(F)F)(F)F | 3 |
C1(=CC=CC=C1)CC(=O)O.Cl.NC(C(=O)N1CCC(CC1)C1=CC=C(C=C1)Cl)C(C)C>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>ClC1=CC=C(C=C1)C1CCN(CC1)C(C(C(C)C)NC(CC1=CC=CC=C1)=O)=O | 3 |
ClC1=NN=C(C2=CC=CC=C12)C1=CC=C(C=C1)F.C(C)[C@@H]1N(CCNC1)C(=O)OC(C)(C)C>>C(C)[C@@H]1N(CCN(C1)C1=NN=C(C2=CC=CC=C12)C1=CC=C(C=C1)F)C(=O)OC(C)(C)C | 3 |
C1(CCC(=O)O1)=O.C(C)C1=C(C=CC=C1)OC>>C(C)C=1C=C(C=CC1OC)C(CCC(=O)O)=O | 5 |
CC(C)=[O:3].OS(O)(=O)=O.O=[Cr](=O)=O.OS(O)(=O)=O.[CH3:19][C@H:20]1[CH2:29][CH2:28][C@@H:27]2[C@:22]([CH3:32])([CH2:23][CH2:24][CH2:25][C:26]2([CH3:31])[CH3:30])[C@H:21]1[CH2:33][CH2:34][OH:35]>O.CC(C)=O.CC(O)C>[CH3:19][C@H:20]1[CH2:29][CH2:28][C@@H:27]2[C@:22]([CH3:32])([CH2:23][CH2:24][CH2:25][C:26]2([CH3:30])[CH3:31]... | 2 |
CN.ClC=1C=C(C(=NC1)OC)S(=O)(=O)NC=1C(=C(C(=CC1)F)C1=CC(=C2C(=NN(C2=C1F)COCC[Si](C)(C)C)C(=O)OC)C)F>C1CCCO1>ClC=1C=C(C(=NC1)OC)S(=O)(=O)NC=1C(=C(C(=CC1)F)C1=CC(=C2C(=NN(C2=C1F)COCC[Si](C)(C)C)C(=O)NC)C)F | 3 |
ClC1=CC=C(C=C1)[C@@H](C(=O)O)C.NC1=C2C=CN(C(C2=CC=C1)=O)[C@@H](C(=O)NC1CC1)C(C)C>>ClC1=CC=C(C=C1)[C@@H](C(=O)NC1=C2C=CN(C(C2=CC=C1)=O)[C@@H](C(=O)NC1CC1)C(C)C)C | 5 |
[C:1]([C:3]1[C:4]([O:15][CH3:16])=[C:5]([CH2:13]O)[C:6]2[C:11]([CH:12]=1)=[CH:10][CH:9]=[CH:8][CH:7]=2)#[N:2].[Na+].[I-:18]>C(#N)C>[C:1]([C:3]1[C:4]([O:15][CH3:16])=[C:5]([CH2:13][I:18])[C:6]2[C:11]([CH:12]=1)=[CH:10][CH:9]=[CH:8][CH:7]=2)#[N:2] | 2 |
[Cl:1][C:2]1[C:7]([CH:8]=O)=[C:6]([S:10][CH3:11])[CH:5]=[CH:4][CH:3]=1.Cl.[NH2:13][OH:14].C([N-]CC)C>C(O)C>[Cl:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]([S:10][CH3:11])[C:7]=1/[CH:8]=[N:13]/[OH:14] | 1 |
C(=C)B1OC(C)(C)C(C)(C)O1.BrC=1C(=NC=CC1F)N>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>FC1=C(C(=NC=C1)N)C=C | 3 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]([N:11]2[CH2:16][CH2:15][NH:14][CH2:13][CH2:12]2)=[C:8]([NH2:10])[CH:9]=1)([O-:3])=[O:2].[C:17](Cl)(=[O:24])[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.C(N(CC)CC)C>C(Cl)Cl>[NH2:10][C:8]1[CH:9]=[C:4]([N+:1]([O-:3])=[O:2])[CH:5]=[CH:6][C:7]=1[N:11]1[CH2:12][CH2:13][N:14]([C:17]([C:18]2[C... | 1 |
Br[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][C:7]1[C:13]2[CH:14]=[CH:15][C:16]([OH:18])=[CH:17][C:12]=2[CH2:11][CH2:10][CH2:9][C:8]=1[C:19]1[CH:24]=[CH:23][CH:22]=[C:21]([OH:25])[CH:20]=1.[CH3:26][NH:27][CH2:28][CH2:29][CH2:30][CH2:31][S:32]([CH2:34][CH2:35][CH2:36][C:37]([F:43])([F:42])[C:38]([F:41])([F:40])[F:39])=[O:33]>>[... | 2 |
Cl.C1(CC1)NC.C(C)OC(CC1=NC2=C(C=3CCCCCC3S2)C(=N1)Cl)=O>>C(C)OC(CC1=NC2=C(C=3CCCCCC3S2)C(=N1)N(C)C1CC1)=O | 5 |
C(C)C(COC(CCS)=O)CCCC.IC=1C=C2C=CC=3N(C2=CC1)C(=NN3)C3=NC=CC=C3>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>C(C)C(COC(CCSC=1C=C2C=CC=3N(C2=CC1)C... | 3 |
[CH:1](=[C:5]1[S:9][C:8](=[O:10])[N:7]([CH2:11][CH2:12][CH2:13][CH2:14][O:15][C:16]2[C:17]3[N:18]([CH:22]=[C:23]([C:25]([O:27][CH2:28][CH3:29])=[O:26])[N:24]=3)[CH:19]=[CH:20][CH:21]=2)[C:6]1=[O:30])[CH2:2][CH2:3][CH3:4].[ClH:31]>CO>[ClH:31].[CH:1](=[C:5]1[S:9][C:8](=[O:10])[N:7]([CH2:11][CH2:12][CH2:13][CH2:14][O:15][... | 1 |
[O:1]1[CH2:6][CH2:5][O:4][C:3]2[CH:7]=[C:8]([OH:11])[CH:9]=[CH:10][C:2]1=2.C([Mg]Cl)(C)C.[Br:17][C:18]1[CH:19]=[C:20]2[C:24](=[CH:25][CH:26]=1)[N:23]([CH2:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][N:29]=1)[C:22](=[O:34])[C:21]2=[O:35].[Cl-].[NH4+]>ClCCl>[Br:17][C:18]1[CH:19]=[C:20]2[C:24](=[CH:25][CH:26]=1)[N:23]([CH2:2... | 1 |
C(C)(C)(C)OC(NCC=1C(=NC(=C(C1C1=CC=C(C=C1)C)C=O)C)CC(C)C)=O.BrC1=C(CP(OCC)(OCC)=O)C=CC=C1>N(C)(C)C=O.C[O-].[Na+]>BrC1=C(C=CC=C1)/C=C/C=1C(=C(C(=NC1C)CC(C)C)CNC(OC(C)(C)C)=O)C1=CC=C(C=C1)C | 3 |
[Si:1]([O:8][C@H:9]1[C@H:13]([C:14]2([C:17]([O:19][CH2:20][CH3:21])=[O:18])[CH2:16][CH2:15]2)[CH2:12][N:11]([C@H](C2C=CC=CC=2)C)[CH2:10]1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].Cl[C:31]([O:33][CH2:34][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1)=[O:32]>ClCCl>[CH2:34]([O:33][C:31]([N:11]1[CH2:12][C@@H:13]([C... | 1 |
[N+](=O)([O-])C1=C(C=CC(=C1)[N+](=O)[O-])CC(=O)O>>NC1=CC=C2CC(NC2=C1)=O | 5 |
C(CCCC)S(=O)(=O)N.C1(CC1)COC1=C(C=CC(=C1)OCCOC)/C=C/C(=O)O>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1.C1CCC2=NCCCN2CC1>C1(CC1)COC1=C(C=CC(=C1)OCCOC)/C=C/C(=O)NS(=O)(=O)CCCCC | 3 |
ClC=1C(N(C(=C(C1)Cl)\C=C\C1=C(C=CC=C1)OCC)CCC1=CC=C(C(=O)OC)C=C1)=O>[HH].C(C)(=O)OCC.[Pd]>ClC=1C(N(C(=C(C1)Cl)CCC1=C(C=CC=C1)OCC)CCC1=CC=C(C(=O)OC)C=C1)=O | 3 |
O=[C:2]([N:15]1[CH2:20][CH2:19][NH:18][CH2:17][CH2:16]1)[CH2:3][CH2:4][C:5]1[C:13]2[C:12](=O)[CH2:11][CH2:10][CH2:9][C:8]=2[NH:7][CH:6]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-].ClCCl.CO.N>O1CCOCC1.O1CCCC1>[N:15]1([CH2:2][CH2:3][CH2:4][C:5]2[C:13]3[CH2:12][CH2:11][CH2:10][CH2:9][C:8]=3[NH:7][CH:6]=2)[CH2:20][CH2:19][NH:18][CH... | 1 |
C(C)(C)(C)[Si](C)(C)Cl.OC[C@H](C=C)N1C(C2=CC=CC=C2C1=O)=O>>[Si](C)(C)(C(C)(C)C)OC[C@H](C=C)N1C(C2=CC=CC=C2C1=O)=O | 5 |
[C:1]([OH:12])(=[O:11])[C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=1.[OH-].[K+:14]>O>[C:1]([O-:12])(=[O:11])[C:2]1[CH:10]=[CH:9][C:5]([C:6]([O-:8])=[O:7])=[CH:4][CH:3]=1.[K+:14].[K+:14] | 1 |
FC(C(=O)NC1=C(C(=O)N)C=CC=C1)(C1=NC=C(C=C1)F)F>CCN(CC)CC.ClCCCl.Cl[Si](C)(C)C>FC(C1=NC2=CC=CC=C2C(=N1)O)(C1=NC=C(C=C1)F)F | 3 |
[C:1]([C:5]1[CH:6]=[C:7]([C:24](=[O:26])[CH3:25])[CH:8]=[C:9]([O:13][CH2:14][CH2:15][CH2:16][O:17]C2CCCCO2)[C:10]=1[O:11][CH3:12])([CH3:4])([CH3:3])[CH3:2].[Br-:27].[Br-].[Br-].C1([N+](C)(C)C)C=CC=CC=1.C1([N+](C)(C)C)C=CC=CC=1.C1([N+](C)(C)C)C=CC=CC=1>CO.C1COCC1.C(Cl)Cl>[Br:27][CH2:25][C:24]([C:7]1[CH:8]=[C:9]([O:13][C... | 1 |
[F:1][CH:2]([F:37])[C:3]1[N:7]([C:8]2[CH:13]=[C:12]([N:14]3[CH2:19][CH2:18][O:17][CH2:16][CH2:15]3)[N:11]=[C:10]([NH:20][CH2:21][C@H:22]3[CH2:27][CH2:26][C@H:25]([N:28]4[CH2:31][CH:30](O)[CH2:29]4)[CH2:24][CH2:23]3)[N:9]=2)[C:6]2[CH:33]=[CH:34][CH:35]=[CH:36][C:5]=2[N:4]=1.[F-:38].S([O-])(ON(CCOC)CCOC)(=O)=O.O>ClC(Cl)C... | 2 |
CC1=CC(=NO1)C(=O)OC>>COC(=O)C1=NOC(=C1)CN1CCOCC1 | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:12][CH2:11][C@@H:10]([C:13]([OH:15])=O)[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].ClC(N(C)C)=C(C)C.[Cl:24][C:25]1[C:26]([C:32]2[CH:37]=[CH:36][CH:35]=[C:34]([NH:38][CH2:39][CH:40]3[CH2:45][CH2:44][O:43][CH2:42][CH2:41]3)[N:33]=2)=[CH:27][C:28]([NH2:31])=[N:29][CH:30]=1.N1C=CC=CC=1>ClCCl.C1COC... | 2 |
ClC1=C(C=CC=C1)S(=O)(=O)Cl.Cl.N[C@@H]1CCC2=CC(=CC=C12)C(=O)OC>>ClC1=C(C=CC=C1)S(=O)(=O)N[C@@H]1CCC2=CC(=CC=C12)C(=O)OC | 5 |
FC=1C(=CC2=C(C1)C1(C(N(C3=CC=CC=C13)CC1CCN(CC1)C(=O)OC(C)(C)C)=O)CO2)F>C(C)OCC.CO[H].ClCCl.Cl.O1CCOCC1>Cl.FC=1C(=CC2=C(C1)C1(C(N(C3=CC=CC=C13)CC1CCNCC1)=O)CO2)F | 3 |
BrC=1N=C(SC1C1=CC=C(C=C1)CCC)C>[Se](=O)=O.C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>BrC=1N=C(SC1C1=CC=C(C=C1)CCC)C=O | 3 |
[Br:1][C:2]1[C:10]2[C:5](=[CH:6][CH:7]=[C:8]([NH:11][C:12]3[N:21]=[CH:20][C:19]([CH:22]4[CH2:24][CH2:23]4)=[CH:18][C:13]=3[C:14]([O:16][CH3:17])=[O:15])[CH:9]=2)[NH:4][CH:3]=1.[CH3:25]C(C)([O-])C.[K+].IC.C(OCC)(=O)C>CN(C)C(=O)C.O>[Br:1][C:2]1[C:10]2[C:5](=[CH:6][CH:7]=[C:8]([NH:11][C:12]3[N:21]=[CH:20][C:19]([CH:22]4[C... | 2 |
Cl.[CH3:2][C:3]1[CH:8]=[CH:7][N:6]=[C:5]([SH:9])[N:4]=1.[C:10](=O)([O-])[O-].[Na+].[Na+].IC>CN(C=O)C>[CH3:2][C:3]1[CH:8]=[CH:7][N:6]=[C:5]([S:9][CH3:10])[N:4]=1 | 2 |
C(C1=CC=CC=C1)OC=1C=CC(=C2C=CC(NC12)=O)C(CNC1(CC1)CC1=CC=C(C=C1)OC)O>CO[H].[HH].[Pd]>OC=1C=CC(=C2C=CC(NC12)=O)C(CNC1(CC1)CC1=CC=C(C=C1)OC)O | 3 |
[Cl-].[Cl:2][C:3]1[N:8]=[C:7]([C:9]2[S:13][CH:12]=[N:11][C:10]=2[C:14]2[CH:15]=[C:16]([NH:20][C:21](=[O:30])[C:22]3[CH:27]=[C:26]([F:28])[CH:25]=[CH:24][C:23]=3[F:29])[CH:17]=[CH:18][CH:19]=2)[CH:6]=[CH:5][N:4]=1.[NH2:31][C:32]1[CH:42]=[CH:41][C:35]2[NH:36][C:37](=[O:40])[CH2:38][O:39][C:34]=2[CH:33]=1>>[ClH:2].[F:29][... | 2 |
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([O:14][C:15]2[N:16]=[N:17][C:18]([CH2:40][CH2:41][CH2:42][CH3:43])=[C:19]([C:21]3[CH:26]=[CH:25][C:24]([O:27][CH:28]4[CH2:33][CH2:32][CH2:31][CH2:30][CH2:29]4)=[C:23]([C:34]4[N:35]=[N:36][N:37]([CH3:39])[N:38]=4)[CH:22]=3)[CH:20]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.[ClH:44]>C(Cl)Cl.O1CCOCC1... | 1 |
BrC1=CC=C(C=C1)\C(\C1CCN(CC1)C1(CCNCC1)C)=N/OCC.C(C)N1C=CC=2C(=CC=CC12)C(=O)O>>BrC1=CC=C(C=C1)\C(\C1CCN(CC1)C1(CCN(CC1)C(=O)C1=C2C=CN(C2=CC=C1)CC)C)=N/OCC | 5 |
C(C1=CC=CC=C1)OC(=O)N1C(OC[C@H]1CCCO)(C)C>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.OS(=O)(=O)[O-].[K+].C1(=CC=C(C=C1)S(=O)(=O)Cl)C>C(C1=CC=CC=C1)OC(=O)N1C(OC[C@H]1CCCOS(=O)(=O)C1=CC=C(C=C1)C)(C)C | 3 |
CC1=C(C=CC(=C1)C(NC)=O)C1=CC=C(C=C1)C[C@@H](C(NC1=CC=C(C=C1)C=1N=NNN1)=O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(OC(C)(C)C)=O>Cl.O1CCOCC1>NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=C(C=C(C=C1)C(=O)NC)C)C(NC1=CC=C(C=C1)C=1N=NNN1)=O | 3 |
ClCC#N.FC=1C=C(C=CC1OC)O>[Al](Cl)(Cl)Cl.Cl.ClCCCl.B(Cl)(Cl)Cl>ClCC(=O)C1=CC=CC=C1 | 3 |
[C:1]1([NH:7][C:8]([C:10]2([C:13]([OH:15])=O)[CH2:12][CH2:11]2)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C[N:17](C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[CH2:40]([O:47][C:48]1[CH:57]=[C:56]2[C:51]([C:52]([O:58][C:59]3[CH:64]=[CH:63][C:62](N)=[CH:61][C:60]=3[F:66])=[CH:53][CH:54]=[N:55]2)=[CH:50][CH:49]=1)[C... | 1 |
C(C1=CC=CC=C1)Br.C1(CC=CCC1)C(=O)O>N(C)(C)C=O.CCN(CC)CC>C1(CC=CCC1)C(=O)OCC1=CC=CC=C1 | 3 |
Cl.Cl[C:3]1[N:4]=[C:5]([OH:13])[C:6]2[CH:12]=[CH:11][N:10]=[CH:9][C:7]=2[N:8]=1.[NH:14]1[CH2:19][CH2:18][O:17][CH2:16][CH2:15]1>CC(N(C)C)=O>[N:14]1([C:3]2[N:4]=[C:5]([OH:13])[C:6]3[CH:12]=[CH:11][N:10]=[CH:9][C:7]=3[N:8]=2)[CH2:19][CH2:18][O:17][CH2:16][CH2:15]1 | 2 |
FC(F)(F)S([O:6][S:7]([C:10]([F:13])([F:12])[F:11])(=[O:9])=[O:8])(=O)=O.[CH2:16]([O:18][C:19]1[CH:24]=[C:23]([C:25]([O:27][CH2:28][CH3:29])=[O:26])[CH:22]=[C:21](O)[C:20]=1[C:31]1[CH:36]=[CH:35][C:34]([F:37])=[CH:33][CH:32]=1)[CH3:17]>N1C=CC=CC=1>[CH2:16]([O:18][C:19]1[CH:24]=[C:23]([C:25]([O:27][CH2:28][CH3:29])=[O:26... | 1 |
C1COCCN1.ClC1=NC(=CC(=C1)Cl)Cl>CC#N.C([O-])([O-])=O.[Na+].[Na+]>ClC1=CC(=NC(=C1)Cl)N1CCOCC1 | 3 |
BrC=1C=CC2=C(C3=C(S2)CCC(C3)C(=O)OCC)C1>>C(#N)C=1C=CC2=C(C3=C(S2)CCC(C3)C(=O)OCC)C1 | 5 |
N1=CN=C(C=2C3=CN=CC=C3NC12)O>CCN(CC)CC.P(=O)(Cl)(Cl)Cl>ClC1=NC=NC=2NC3=CC=NC=C3C12 | 3 |
IC1=CC=C(OCCN2CCCC2)C=C1.BrC=1C=C(SC1)C#C>[Cu]I.C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N1CCCCC1>BrC=1C=C(SC1)C#CC1=CC=C(OCCN2CCCC2)C=C1 | 3 |
[OH:1][CH:2]1[CH2:7][CH2:6][N:5]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[CH2:4][CH2:3]1.[N+:15]([C:18]1[CH:19]=[C:20](O)[CH:21]=[CH:22][CH:23]=1)([O-:17])=[O:16].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>C1COCC1>[N+:15]([C:18]1[CH:23]=[C:22]([CH:21]=[CH:20][CH:19]=1)[O:1][CH:2]1[CH2:3][CH2:4][N:5]([C:8]([O:... | 2 |
C1(CC1)B(O)O.BrC1=C(C=O)C=C(C=C1)Br>c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>BrC=1C=CC(=C(C=O)C1)C1CC1 | 3 |
C(C1=CC=CC=C1)(=O)Cl.C(C)(C)(C)OC(C(CCC=C)N=C(C1=CC=CC=C1)C1=CC=CC=C1)=O>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Na+]>C(C)(C)(C)OC(C(CCC=C)(C(C1=CC=CC=C1)=O)N=C(C1=CC=CC=C1)C1=CC=CC=C1)=O | 3 |
[O:1]=[C:2]([CH:4]([CH2:6][C:7]1[CH:14]=[C:12]([OH:13])[C:10]([OH:11])=[CH:9][CH:8]=1)[NH2:5])[OH:3].Cl>O.[Fe-3](C#N)(C#N)(C#N)(C#N)(C#N)C#N.[K+].[K+].[K+]>[OH:11][C:10]1[C:12]([OH:13])=[C:14]2[C:7]([CH:6]=[C:4]([C:2]([OH:3])=[O:1])[NH:5]2)=[CH:8][CH:9]=1 | 2 |
C(=O)=O.BrC1=CC=CC2=C1SC(=C2)C(F)(F)F>C1CCCO1.C(CCC)[Li]>FC(C1=CC2=C(S1)C(=CC=C2)C(=O)O)(F)F | 3 |
Br[C:2]1[N:6]2[N:7]=[C:8]([O:11][CH3:12])[CH:9]=[CH:10][C:5]2=[N:4][C:3]=1[C:13]1[CH:14]=[CH:15][C:16]([CH3:26])=[C:17]([NH:19][C:20](=[O:25])[C:21]([CH3:24])([CH3:23])[CH3:22])[CH:18]=1.[CH3:27]B(O)O.P([O-])([O-])([O-])=O.[K+].[K+].[K+].C1(P(C2CCCCC2)C2C=CC=CC=2C2C(OC)=CC=CC=2OC)CCCCC1>C1(C)C=CC=CC=1.O.CC([O-])=O.CC([... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:18]=[CH:19][C:20]=1[O:21][CH3:22])[CH2:6][C:7]1[C:11]2[N:12]=[C:13]([NH2:17])[NH:14][C:15](=O)[C:10]=2[NH:9][CH:8]=1.CN(C)C1C=CC=CC=1.[Cl-].O=P(Cl)(Cl)[Cl:35]>CC#N.C(Cl)Cl.CO>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:18]=[CH:19][C:20]=1[O:21][CH3:22])[CH2:6][C:7]1[C:11]2[N:12]=[C:13]([NH2:17... | 2 |
COC(=O)C1=CC=C(C=C1)CBr.OC=1C=C(C=O)C=CC1>C([O-])([O-])=O.[K+].[K+].CC(=O)C>C(=O)C=1C=C(OCC2=CC=C(C(=O)OC)C=C2)C=CC1 | 3 |
[CH3:1][S:2](Cl)(=[O:4])=[O:3].[CH3:6][C:7]1([CH2:18][CH2:19][CH2:20][OH:21])[O:11][C:10]2=[N:12][C:13]([N+:15]([O-:17])=[O:16])=[CH:14][N:9]2[CH2:8]1.C(N(CC)CC)C>C(Cl)Cl.CN(C)C1C=CN=CC=1>[CH3:1][S:2]([O:21][CH2:20][CH2:19][CH2:18][C:7]1([CH3:6])[O:11][C:10]2=[N:12][C:13]([N+:15]([O-:17])=[O:16])=[CH:14][N:9]2[CH2:8]1)... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([C:9](=[O:11])[CH3:10])[CH:5]=[CH:6][C:7]=1[CH3:8].[CH2:12]([OH:16])[CH2:13]CC.[Br:17]Br.CC1C=CC(S(O)(=O)=O)=CC=1>O.C1C=CC=CC=1.C(O)CO>[Br:17][CH2:10][C:9]1([C:4]2[CH:5]=[CH:6][C:7]([CH3:8])=[C:2]([Br:1])[CH:3]=2)[O:16][CH2:12][CH2:13][O:11]1 | 1 |
NC1C=C(Cl)C(C)=CC=1S(N)(=O)=O.C(N=C=S)(C)C.[NH2:20][C:21]1[CH:26]=[C:25]([Cl:27])[C:24]([CH3:28])=[CH:23][C:22]=1[S:29]([NH:32][C:33]([NH:35][CH:36]([CH3:38])[CH3:37])=S)(=[O:31])=[O:30].C(Cl)(Cl)=O>>[Cl:27][C:25]1[C:24]([CH3:28])=[CH:23][C:22]2[S:29](=[O:31])(=[O:30])[N:32]=[C:33]([NH:35][CH:36]([CH3:38])[CH3:37])[NH:... | 1 |
[Cl:1][C:2]1[CH:22]=[CH:21][C:20]([F:23])=[CH:19][C:3]=1[O:4][C:5]1[CH:10]=[CH:9][C:8]([N:11]2[CH:15]=[C:14]([C:16](O)=[O:17])[CH:13]=[N:12]2)=[CH:7][CH:6]=1.CN(C=O)C.C(Cl)(=O)C([Cl:32])=O>C(Cl)Cl.C1COCC1>[Cl:1][C:2]1[CH:22]=[CH:21][C:20]([F:23])=[CH:19][C:3]=1[O:4][C:5]1[CH:10]=[CH:9][C:8]([N:11]2[CH:15]=[C:14]([C:16]... | 2 |
COC(CCCCN=[N+]=[N-])=O>O.CO[H].[OH-].[K+]>N(=[N+]=[N-])CCCCC(=O)O | 3 |
[OH:1][CH:2]1[CH:7]([C:8]2[CH:13]=[CH:12][C:11]([O:14][CH2:15][CH2:16][CH2:17][O:18][CH2:19][C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=3[O:26][CH3:27])=[CH:10][CH:9]=2)[CH2:6][CH2:5][N:4]([C:28]([O:30][C:31]([CH3:34])([CH3:33])[CH3:32])=[O:29])[CH2:3]1.Br[CH2:36][C:37]1[CH:42]=[CH:41][C:40]([O:43][CH2:44][CH3:45])=[C:... | 1 |
C1(=CC=CC=C1)O.C(CCC)OC(C(NC(=O)OCC1=CC=CC=C1)OC(C)=O)=O>ClCCl.B(F)(F)F.CCOCC>C(CCC)OC(C(NC(=O)OCC1=CC=CC=C1)C1=CC=C(C=C1)O)=O | 3 |
FC1(F)CC1CN1CCN(C2SC(C(OCC)=O)=C(C)N=2)C1=O.[CH2:24]([N:31]1[CH2:35][CH2:34][N:33]([C:36]2[S:37][C:38]([C:42]([O:44]CC)=[O:43])=[C:39]([CH3:41])[N:40]=2)[C:32]1=[O:47])[C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1>>[CH2:24]([N:31]1[CH2:35][CH2:34][N:33]([C:36]2[S:37][C:38]([C:42]([OH:44])=[O:43])=[C:39]([CH3:41])[N:40... | 1 |
ClCC(=O)N(C)C.O1COC2=C1C=CC(=C2)C2(CC2)C(=O)NC=2C=C1CC(NC1=CC2)C(C)(C)C>N(C)(C)C=O.C1CCCO1.[Pd].[H-].[Na+]>O1COC2=C1C=CC(=C2)C2(CC2)C(=O)NC=2C=C1C=C(N(C1=CC2)CC(=O)N(C)C)C(C)(C)C | 3 |
CI.C(C)(C)(C)OC(NC1=NOC(=C1)C)=O>>C(C)(C)(C)OC(NC1=NOC(=C1C)C)=O | 5 |
[CH2:1]([O:3][C:4](=[O:20])[C@H:5]([CH:7]([CH2:17][O:18][CH3:19])[C:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[NH:10][CH:9]=1)[NH2:6])[CH3:2].[CH2:21]=O.O>C1C=CC=CC=1>[CH2:1]([O:3][C:4]([C:5]1[N:6]=[CH:21][C:9]2[NH:10][C:11]3[C:16]([C:8]=2[C:7]=1[CH2:17][O:18][CH3:19])=[CH:15][CH:14]=[CH:13][CH:12]=3)=[O:20])[C... | 1 |
C(C)(=O)NN.C(C)OC(=O)C=1N(C2=CC=C(C=C2C1)C1CCOCC1)C1(CC1)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>C(C)(=O)NNC(=O)C1(CC1)N1C(=CC2=CC(=CC=C12)C1CCOCC1)C(=O)OCC | 3 |
FC1=CC=C(N)C=C1.FC1=CC=C(OC2=CC3=C(N=C(N=C3)S(=O)(=O)C)N(C2=O)C)C=C1>CN1C(CCC1)=O>FC1=CC=C(OC2=CC3=C(N=C(N=C3)NC3=CC=C(C=C3)F)N(C2=O)C)C=C1 | 3 |
O.[Cl:2][C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[CH:14]([NH2:15])[CH2:13][CH2:12][CH2:11][NH:10]2)=[CH:5][CH:4]=1.[CH3:16][C:17]1[CH:43]=[CH:42][C:20]([C:21]([O:23][C@H:24]([C@@H:28]([O:32][C:33](=[O:41])[C:34]2[CH:39]=[CH:38][C:37]([CH3:40])=[CH:36][CH:35]=2)[C:29]([O-:31])=[O:30])[C:25]([O-:27])=[O:26])=[O:22])=[CH:19][CH:18... | 2 |
C(C)(C)(C)OC(=O)N1[C@H](C[C@H](C1)OS(=O)(=O)C)CO>N(C)(C)C=O.C(C)(=O)OCC.C(C)(=S)[O-].[K+]>C(C)(=O)S[C@H]1C[C@@H](N(C1)C(=O)OC(C)(C)C)CO | 3 |
CCCCCCCCCC=1C=CC(=CC1)O.[N+](=O)([O-])C1=C(C(C#N)=CC=C1)C#N>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(CCCCCCCC)C1=CC=C(OC2=C(C(C#N)=CC=C2)C#N)C=C1 | 3 |
O1CC(=CCC1)C1=CC=2[C@@]3(C4=CC(=CC=C4OC2C(=C1)F)O)COCC(=N3)NC(OC(C)(C)C)=O>ClCCl.CCN(CC)CC.C1=CC=C(C=C1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F>FC(S(=O)(=O)OC1=CC=C2OC=3C(=CC(=CC3[C@@]3(C2=C1)COCC(=N3)NC(=O)OC(C)(C)C)C=3COCCC3)F)(F)F | 3 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]([CH3:30])[C:10](=[O:29])[C@@H:11]([NH:21]C(=O)OC(C)(C)C)[CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([CH:19]=[CH2:20])[CH:14]=2)=[CH:5][CH:4]=1.[C:31]([OH:37])([C:33]([F:36])([F:35])[F:34])=[O:32]>C(Cl)Cl>[C:31]([OH:37])([C:33]([F:36])([F:35])[F:34])=[O:32].[NH2:21][C@@H:11]([... | 2 |
CC1=CC(=NC=C1C(C1=C(C(=CC=C1F)F)F)S(=O)(=O)CCC(C(F)(F)F)(F)F)C(=O)N>C=O.[OH-].[Na+].COCCOC>OCNC(=O)C1=NC=C(C(=C1)C)C(C1=C(C(=CC=C1F)F)F)S(=O)(=O)CCC(C(F)(F)F)(F)F | 3 |
[CH3:1][C:2]1[NH:3][C:4]2[C:9]([C:10]=1[CH3:11])=[CH:8][C:7]([NH:12][C:13]1[C:22]3[C:17](=[CH:18][C:19]([OH:25])=[C:20]([O:23][CH3:24])[CH:21]=3)[N:16]=[CH:15][N:14]=1)=[CH:6][CH:5]=2.[CH3:26][C:27]1[N:31]([CH2:32][CH2:33][CH2:34]O)[N:30]=[CH:29][N:28]=1>>[CH3:1][C:2]1[NH:3][C:4]2[C:9]([C:10]=1[CH3:11])=[CH:8][C:7]([NH... | 2 |
Cl[C:2]1[CH:3]=[CH:4][C:5]2[N:12]3[CH2:13][C@H:8]([CH2:9][CH2:10][CH2:11]3)[NH:7][C:6]=2[N:14]=1.[F:15][C:16]([F:23])([F:22])[C@@H:17]1[CH2:21][CH2:20][CH2:19][NH:18]1.CC([O-])(C)C.[K+]>COCCOC.C1(C=CC[Pd+])C=CC=CC=1>[F:15][C:16]([F:23])([F:22])[C@@H:17]1[CH2:21][CH2:20][CH2:19][N:18]1[C:2]1[CH:3]=[CH:4][C:5]2[N:12]3[CH... | 2 |
N1(CCCC1)CCCCN.FC1=CC=CC=2C3=C(N=NC12)C(N(N3)C3=CC=C(C(=O)Cl)C=C3)=O>>FC1=CC=CC=2C3=C(N=NC12)C(N(N3)C3=CC=C(C(=O)NCCCCN1CCCC1)C=C3)=O | 5 |
C(C=1C(O)=CC=CC1)=O.BrCC(=O)C1=CC(=C(C(=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1>C([O-])([O-])=O.[K+].[K+].C(C)C(=O)C>O1C(=CC2=C1C=CC=C2)C(=O)C2=CC(=C(C(=C2)O)O)O | 3 |
BrC1=C2C=CC(=CC2=CC=C1OCC#N)CN(C(=O)C=1C=NN(C1CCC)C1=CC=CC=C1)C>>BrC1=C2C=CC(=CC2=CC=C1OCC1=NN=NN1)CN(C(=O)C=1C=NN(C1CCC)C1=CC=CC=C1)C | 5 |
ClC1=NC=C(C(=N1)NC1=CC(=CC=C1)C)C(=O)N.NC1=CC=C(CN(C(OC(C)(C)C)=O)CCN2CCOCC2)C=C1>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>Cl.Cl.Cl.CC=1C=C(C=CC1)NC1=NC(=NC=C1C(=O)N)NC1=CC=C(C=C1)CNCCN1CCOCC1 | 3 |
N1N=CC=C1.C(C=C)(=O)OC(C)(C)C.N1(CCCCCC=NCCC1)C1CCCCCCCCCC1>>C(C)(C)(C)OC(CCN1N=CC=C1)=O | 5 |
ClC=1C(=C(C=C(C1)OCOC)B1OC(C(O1)(C)C)(C)C)C1CC1.BrC1=C(C=C2C(=NC(=NC2=C1F)OCC12CCCN2CCC1)OCC(F)(F)F)F>O.C1CCCO1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].CCCCP(C12CC3CC(C1)CC(C3)C2)C45CC6CC(C4)CC(C6)C5.CS(=O)(=O)[O-].C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd+2]>ClC=1C(=C(C=C(C1)OCOC)C1=C(C=C2C(=NC(=NC2=C1F)OCC12CCCN2CCC1)OCC(F)(F)F)... | 3 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[CH:9]=[CH:8][S:7][C:6]=2[CH:10]=1.C[Si]([N-:15][Si](C)(C)C)(C)C.[Li+].Cl.[OH-].[Na+]>O1CCCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C(Cl)(Cl)Cl.[Pd].[Pd]>[S:7]1[CH:8]=[CH:9][C:5]2[CH:4]=[CH:3][C:2]([NH2:15])=[CH... | 2 |
ClC1=NC(=C(C(=N1)Cl)COC1=C(C=CC(=C1)C(C)C)C)C>CO[H].C[O-].[Na+]>ClC1=NC(=C(C(=N1)OC)COC1=C(C=CC(=C1)C(C)C)C)C | 3 |
C(=O)(O)C1(CC1)CCCCC(CCCCC1(CC1)C(=O)O)=O>O.[Na+].[BH4-].[OH-].[Na+].CC(C)O>C(=O)(O)C1(CC1)CCCCC(CCCCC1(CC1)C(=O)O)O | 3 |
COC(=O)[C@@H](C1C=CC=CC=1)O.[NH2:13][CH2:14][C:15]1([CH2:41][F:42])[CH2:19][CH2:18][N:17]([C:20]2[C:29]([O:30][CH3:31])=[C:28]3[C:23]([C:24](=[O:39])[C:25]([C:35]([O:37][CH3:38])=[O:36])=[CH:26][N:27]3[CH:32]3[CH2:34][CH2:33]3)=[CH:22][C:21]=2[F:40])[CH2:16]1>CO>[NH2:13][CH2:14][C@@:15]1([CH2:41][F:42])[CH2:19][CH2:18]... | 1 |
C(#N)C1=CC=C(C(=O)Cl)C=C1.C(C)NCCC(=O)O>>C(C)N(CCC(=O)O)C(C1=CC=C(C=C1)C#N)=O | 5 |
[OH:1][CH2:2][C@@H:3]1[C@@H:7]([OH:8])[CH2:6][CH2:5][O:4]1.[C:9]1([CH3:19])[CH:14]=[CH:13][C:12]([S:15](Cl)(=[O:17])=[O:16])=[CH:11][CH:10]=1>N1C=CC=CC=1>[CH3:19][C:9]1[CH:14]=[CH:13][C:12]([S:15]([O:1][CH2:2][C@@H:3]2[C@@H:7]([OH:8])[CH2:6][CH2:5][O:4]2)(=[O:17])=[O:16])=[CH:11][CH:10]=1 | 1 |
[Cl:1][C:2]1[C:3]([OH:32])=[C:4]([S:9]([N:12]([CH2:21][C:22]2[N:27]=[C:26]([C:28]([O:30]C)=[O:29])[CH:25]=[CH:24][CH:23]=2)[CH2:13][C:14]2[CH:19]=[CH:18][C:17]([F:20])=[CH:16][CH:15]=2)(=[O:11])=[O:10])[CH:5]=[C:6]([Cl:8])[CH:7]=1.[OH-].[Na+].C1COCC1>CO>[Cl:1][C:2]1[C:3]([OH:32])=[C:4]([S:9]([N:12]([CH2:21][C:22]2[N:27... | 1 |
BrC1=CC=C(C=C1)\C(\C1CCN(CC1)C1(CCNCC1)C)=N/OCC.CC1=CC=C2C(=CC=NC2=C1)C(=O)O>>BrC1=CC=C(C=C1)\C(\C1CCN(CC1)C1(CCN(CC1)C(=O)C1=CC=NC2=CC(=CC=C12)C)C)=N/OCC | 5 |
[I-:1].[Na+].[CH3:3][C:4](=O)[CH2:5][CH3:6]>>[CH2:3]([C:4]1[CH:3]=[CH:3][C:4]([CH2:5][CH2:6][I:1])=[CH:6][CH:5]=1)[CH2:4][CH2:5][CH2:6][CH2:3][CH2:4][CH2:5][CH3:6] | 1 |
[CH2:1]([N:8]([CH2:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)[CH2:9][CH2:10][N:11]1[C:16]2[CH:17]=C(C#N)[C:19]([F:21])=[CH:20][C:15]=2[O:14][C:13]([CH3:25])([CH3:24])[C:12]1=[O:26])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl.O.[C:36]([OH:39])(=[O:38])[CH3:37]>>[CH2:1]([N:8]([CH2:27][C:28]1[CH:29]=[CH:30][CH:31]... | 1 |
[CH3:1][O:2][CH2:3][C:4](=[O:10])[CH2:5][C:6]([O:8][CH3:9])=[O:7].[H-].[Na+].Br[CH2:14][C:15]1[CH:20]=[CH:19][C:18]([C:21]2[C:22]([C:27]#[N:28])=[CH:23][CH:24]=[CH:25][CH:26]=2)=[CH:17][CH:16]=1>O1CCCC1>[C:27]([C:22]1[CH:23]=[CH:24][CH:25]=[CH:26][C:21]=1[C:18]1[CH:17]=[CH:16][C:15]([CH2:14][CH:5]([C:4](=[O:10])[CH2:3]... | 1 |
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