smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
FC1=CC=C(OC2=CC=C(N)C=C2)C=C1.N(N)C(C(=O)NC=1C=CC(=NC1)N1CCC(CC1)C(=O)OC)=O>>FC1=CC=C(OC2=CC=C(C=C2)NC2=NN=C(O2)C(=O)NC=2C=CC(=NC2)N2CCC(CC2)C(=O)OC)C=C1 | 5 |
C(C1=CC=CC=C1)OC1=C2C(=CN(C2=CC=C1)C)CCN(CC(F)(F)F)C>CO[H].ClCCl.Cl.O.O.[Pd].[HH].[Pd]>Cl.CN1C=C(C=2C(=CC=CC12)O)CCN(CC(F)(F)F)C | 3 |
Cl.F[C@@H]1CNCC[C@@H]1OC1=C(C#N)C=C(C=C1)C1=NC(=NC=C1)NC1=NC(=C(C=C1)N1CCN(CC1)C1COC1)OC>>F[C@@H]1CN(CC[C@@H]1OC1=C(C#N)C=C(C=C1)C1=NC(=NC=C1)NC1=NC(=C(C=C1)N1CCN(CC1)C1COC1)OC)C([C@H](C)O)=O | 5 |
C(C)(=O)OCC=1C(=NC=CC1B1OC(C(O1)(C)C)(C)C)N1C(C2=CC=3CC(CC3N2CC1)(C)C)=O.BrC=1C=C(C(N(C1C)C)=O)NC1=NN2C(CN(CC2)CCOC)=C1>CC#N.O.C(C)(=O)[O-].[Na+].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].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>C(C)(=O)OCC=1C(=NC=CC1C1=C(N(C(C(=C1)NC1=... | 3 |
SCC(=O)OC>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>COC(=O)C1=CC2=C(S1)C(=CC=C2)[N+](=O)[O-] | 3 |
CO[CH:3](OC)[CH2:4][C:5]1[CH:10]=[CH:9][C:8]([NH:11][CH:12]2[CH2:17][CH2:16][N:15]([C:18]3[S:19][CH:20]=[C:21]([C:23]4[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=4)[N:22]=3)[CH2:14][CH2:13]2)=[CH:7][CH:6]=1.[I-].[Na+].Cl[Si](Cl)(Cl)C.C(O)(=O)C.[NH2:42][CH2:43][C@@H:44]([C:46]1[CH:47]=[CH:48][C:49]([OH:57])=[C:50]([NH:52][S:5... | 1 |
C1(CCCC1)C1=C(C=CC(=C1)C1=C2C=CC=CC2=C(C=2SC(=C(C21)C)C)Br)O>BrBr.C(C)(=O)O.C(C)(=O)[O-].[K+]>BrC1=C(C(=CC(=C1)C1=C2C=CC=CC2=C(C=2SC(=C(C21)C)C)Br)C2CCCC2)O | 3 |
C(C=C)OC(C)C1=C(C=CC(=C1)C(F)(F)F)Br>N(C)(C)C=O.c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>CC1OCC(C2=CC=C(C=C12)C(F)(F)F)=C | 3 |
[CH2:1]([NH:5][C:6]1[S:7][CH:8]=[CH:9][N:10]=1)[CH2:2][CH2:3][CH3:4].O.O.O.[F:14][C:15]([F:23])([F:22])[C:16]([C:18]([F:21])([F:20])[F:19])=[O:17]>CCOC(C)=O>[CH2:1]([NH:5][C:6]1[S:7][C:8]([C:16]([OH:17])([C:18]([F:21])([F:20])[F:19])[C:15]([F:23])([F:22])[F:14])=[CH:9][N:10]=1)[CH2:2][CH2:3][CH3:4] | 1 |
Br[C:2]1[CH:3]=[C:4]([CH:21]=[C:22]([Br:24])[CH:23]=1)[CH2:5][CH2:6][C:7]1[CH:12]=[C:11]([CH3:13])[CH:10]=[C:9]([N:14]2[C:18]([CH3:19])=[CH:17][CH:16]=[C:15]2[CH3:20])[N:8]=1.[C:25]([Cu])#[N:26].CN(C=O)C>ClCCl>[Br:24][C:22]1[CH:23]=[C:2]([CH:3]=[C:4]([CH2:5][CH2:6][C:7]2[CH:12]=[C:11]([CH3:13])[CH:10]=[C:9]([N:14]3[C:1... | 2 |
C(#N)CP(OCC)(OCC)=O.Cl.O1CC(C2=NC=CC=C21)=O>C1CCCO1.ClCCl.[H-].[Na+]>O1C=C(C2=NC=CC=C21)CC#N | 3 |
C(C)OC=1C=C(C=NC1OCC1=CC=C(C=C1)OC)C1=NC=C(C(=N1)CC)C(=O)OCC>CO[H].Cl.[OH-].[Na+]>C(C)OC=1C=C(C=NC1OCC1=CC=C(C=C1)OC)C1=NC=C(C(=N1)CC)C(=O)O | 3 |
BrC[C@@H:3]([OH:11])[C@H:4]1[O:9][C:7](=[O:8])[CH2:6][C@H:5]1[OH:10].[BH4-].[Na+]>>[C:7]1(=[O:8])[O:9][C@@H:4]([CH2:3][OH:11])[C@H:5]([OH:10])[CH2:6]1 | 2 |
BrCCC(OC)OC>C1CCCO1.c1cnc[nH]1.ClCCl.[H-].[Na+]>COC(CCN1C=NC=C1)OC | 3 |
C(#N)C1=C(C=C(C=C1)C1CCC=2N1C=CN2)F>C=O.C(C)(=O)O.C(C)(=O)[O-].[Na+]>C(#N)C1=C(C=C(C=C1)C1CCC=2N1C(=CN2)CO)F | 3 |
C(C)(C)(C)OC(=O)N1C[C@H](OCC1)C1=CC(=C(C=C1)N)F.FC1=CC=C2C(=NNC2=C1)C(=O)O>>C(C)(C)(C)OC(=O)N1C[C@H](OCC1)C1=CC(=C(C=C1)NC(=O)C1=NNC2=CC(=CC=C12)F)F | 5 |
[C:1]([C:4]1[CH:5]([C:23]2[CH:31]=[CH:30][C:29]([C:32]#[N:33])=[CH:28][C:24]=2[C:25](O)=[O:26])[N:6]([CH3:22])[C:7](=[O:21])[N:8]([C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([C:17]([F:20])([F:19])[F:18])[CH:12]=2)[C:9]=1[CH3:10])(=[O:3])[CH3:2].C(N(CC)CC)C.F[P-](F)(F)(F)(F)F.[N:48]1(OC(N(C)C)=[N+](C)C)[C:52]2N=CC=[CH:56][C:51... | 1 |
C(C)OCCBr.C1(=CC=CC=C1)C1=NNC(C1C1=CC=CC=C1)=S>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)OCCSC1=C(C(=NN1)C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
BrC1=CC=C(C=C1)C1(CCC(CC1)=O)C#N>ClCCl.C(C)N(CC)S(F)(F)F>BrC1=CC=C(C=C1)C1(CCC(CC1)(F)F)C#N | 3 |
C(C)(C)(C)OC(C1=CC(C(=O)OC(C)(C)C)=CC(=C1)OCCCCCCCCCC(=O)OC)=O>>C(C)(C)(C)OC(C1=CC(C(=O)OC(C)(C)C)=CC(=C1)OCCCCCCCCCC(=O)O)=O | 5 |
[C:1]([Si:5]([O:18][CH2:19][C:20]1[O:25][CH2:24][CH2:23][CH2:22][CH:21]=1)([C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)([CH3:4])([CH3:3])[CH3:2].B.C1C[O:30]CC1.[OH-].[Na+].OO.[O-]S([O-])=O.[Na+].[Na+]>>[Si:5]([O:18][CH2:19][CH:20]1[CH:21]([OH:30])[CH2:22][CH2:23][CH2:24][O:... | 2 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.BrC1=C(C=C2C(=NN(C2=C1)C)N1C(NC(CC1)=O)=O)F>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>O=C1N(CCC(N1)=O)C1=NN(C2=CC(=C(C=C12)F)C=1CCN(CC1)C(=... | 3 |
FC1=C(CBr)C=C(C=C1)F.C(C)OC=1C=CC(=C(N)C1)OC1=CC=C(C=C1)O>N(C)(C)C=O.CC(C)(C)[O-].[K+].O>FC1=C(COC2=CC=C(OC3=C(N)C=C(C=C3)OCC)C=C2)C=C(C=C1)F | 3 |
ClCC(=O)NC1=CC=C(C=C1)[N+](=O)[O-]>>OCCNCC(=O)NC1=CC=C(C=C1)[N+](=O)[O-] | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:12]2[O:16][N:15]=[C:14]([C:17]3[CH:25]=[C:24]4[C:20]([C:21]([CH2:26][CH2:27][C:28]([O:30]CC)=[O:29])=[CH:22][NH:23]4)=[CH:19][C:18]=3[F:33])[N:13]=2)[CH:5]=[CH:6][C:7]=1[O:8][CH:9]([CH3:11])[CH3:10].[OH-].[Na+].Cl>C(O)(C)C.O>[Cl:1][C:2]1[CH:3]=[C:4]([C:12]2[O:16][N:15]=[C:14]([C:17]3[CH:25]=... | 1 |
[F:1][C:2]1[CH:12]=[C:11]([F:13])[CH:10]=[CH:9][C:3]=1[CH2:4][S:5]([Cl:8])(=[O:7])=[O:6].Cl.Cl.[CH2:16]([N:25]1[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]1)[C:17]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)=[O:18].C([O-])([O-])=O.[K+].[K+]>CN(C=O)C>[ClH:8].[CH2:16]([N:25]1[CH2:30][CH2:29][N:28]([S:5]([CH2:4][C:3]2[CH:9... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[CH:5][CH:4]=1.Cl[C:11]1[C:20]2[C:15](=[C:16]([O:21][CH3:22])[CH:17]=[CH:18][CH:19]=2)[CH:14]=[C:13]([NH:23][C:24]2[CH:28]=[C:27]([CH3:29])[NH:26][N:25]=2)[N:12]=1>>[CH3:22][O:21][C:16]1[CH:17]=[CH:18][CH:19]=[C:20]2[C:15]=1[CH:14]=[C:13]([NH:23][C:24]1[CH:28]=[C:27]([CH3:29... | 1 |
ClC1=C(C=C(C=C1)OC1=C(C#N)C=C(C=C1)C=C)C(F)(F)F>O(O[H])[H].C1CCCO1.B1C2CCCC1CCC2>ClC1=C(C=C(C=C1)OC1=C(C#N)C=C(C=C1)CCO)C(F)(F)F | 3 |
C(C)(C)C=1C=CC(=C(C1)C1=C(C=C(C=C1)C(F)(F)F)CN)OC.ClC1=NC=C(C=N1)OCCCC(=O)OC(C)(C)C>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CC(C)(C)[O-].[Na+].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>C(C)(C)C=1C=CC(=C(C1)C1=C(C=C(C=C1)C(F)(F)F)CNC1=N... | 3 |
C[N:2](C)/[CH:3]=[CH:4]/[C:5]([C:7]1[C:12](=[O:13])[CH:11]=[CH:10][N:9]([C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([S:20]([CH3:23])(=[O:22])=[O:21])[CH:15]=2)[N:8]=1)=O.[CH3:25][O:26][C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=1[C:33]1[N:34]=[C:35]([NH:38]N)[S:36][CH:37]=1>>[CH3:23][S:20]([C:16]1[CH:15]=[C:14]([N:9]2[CH:10]=... | 1 |
C(C1=CC=CC=C1)(=O)Cl.NC1CCN(CC1)S(=O)(=O)C1=CC=C(C=C1)NC(C=C)=O>>C(C=C)(=O)NC1=CC=C(C=C1)S(=O)(=O)N1CCC(CC1)NC(C1=CC=CC=C1)=O | 5 |
C(C)(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O1)COC(C)=O.OC1=C(CC2=CC=C(C(=O)OC)C=C2)C=CC=C1>C1(=CC=CC=C1)C.ClCCl>C(C)(=O)O[C@H]1[C@H](OC2=C(C=CC=C2)CC2=CC=C(C=C2)C(=O)OC)O[C@@H]([C@H]([C@@H]1OC(C)=O)OC(C)=O)COC(C)=O | 3 |
FC1(CCC(CC1)C(=O)O)F>>FC1(CCC(CC1)C(=O)ON1C(CCC1=O)=O)F | 5 |
OCC1=CC(=C2CCN(C(C2=C1)=O)[C@@H]1C=2C=C(C=NC2CCC1)OC)C=1C(=NN(C1)C)C(F)(F)F>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.C(Br)(Br)(Br)Br>BrCCC1=CC(=C2CCN(C(C2=C1)=O)[C@@H]1C=2C=C(C=NC2CCC1)OC)C=1C(=NN(C1)C)C(F)(F)F | 3 |
BrC=1SC=C(C1)Br.ClC=1C=C(C=CC1B1OC(C(O1)(C)C)(C)C)N>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>BrC=1C=C(SC1)C1=C(C=C(N)C=C1)Cl | 3 |
C1([C@:4]2([OH:12])[CH2:8][CH2:7][NH:6][C@H:5]2[CH:9](C)C)CC1.[F:13][C:14]1[C:21]([CH3:22])=[C:20](F)[CH:19]=[CH:18][C:15]=1[C:16]#[N:17].[C:24](=O)([O-])[O-].[Li+].[Li+]>>[F:13][C:14]1[C:21]([CH3:22])=[C:20]([N:6]2[C@H:7]([CH3:24])[CH2:8][C@H:4]([OH:12])[C@@H:5]2[CH3:9])[CH:19]=[CH:18][C:15]=1[C:16]#[N:17] | 1 |
N1=CC=C(C=C1)B(O)O.IC1=CC=C(C=C1)CC(=O)NC=1SC=C(C1C(=O)OC)C>>CC=1C(=C(SC1)NC(CC1=CC=C(C=C1)C1=CC=NC=C1)=O)C(=O)OC | 5 |
BrCCCCl.N1(CCNCC1)C1=NC2=CC=CC=C2C=C1>O.[OH-].[Na+].CC(=O)C>ClCCCN1CCN(CC1)C1=NC2=CC=CC=C2C=C1 | 3 |
C[C@H]1NCCNC1.ClC=1N(C2=NC(=NC(=C2N1)N1CCOCC1)C=1C=NC(=NC1)N)CC(F)(F)F>CN1C(CCC1)=O>C[C@@H]1CN(CCN1)C=1N(C2=NC(=NC(=C2N1)N1CCOCC1)C=1C=NC(=NC1)N)CC(F)(F)F | 3 |
[CH3:1][O:2][C:3]1[CH:27]=[C:26]([O:28][CH3:29])[CH:25]=[CH:24][C:4]=1[CH2:5][NH:6][C:7]1[N:16]2[N:17]=[C:18]([CH2:20][OH:21])[N:19]=[C:15]2[C:14]2[CH:13]=[CH:12][CH:11]=[C:10]([O:22][CH3:23])[C:9]=2[N:8]=1>ClCCl>[CH3:1][O:2][C:3]1[CH:27]=[C:26]([O:28][CH3:29])[CH:25]=[CH:24][C:4]=1[CH2:5][NH:6][C:7]1[N:16]2[N:17]=[C:1... | 2 |
FC1=CC=C(C(=O)O)C=C1.C(C)(C)(C)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C1CC=2C(=NC=CC2)N1>CC#N.CN1C=NC=C1.F[P-](F)(F)(F)(F)F.ClC(=[N+](C)C)N(C)C>C(C)(C)(C)NS(=O)(=O)C1=CC=C(C=C1)NC(=O)C1CC=2C(=NC=CC2)N1C(C1=CC=C(C=C1)F)=O | 3 |
[C:1]1(B(O)O)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:10]1([C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)[CH:15]=[CH:14][CH:13]=[CH:12][C:11]=1[C:16]1[N:20]([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[C:19](Br)=[N:18][N:17]=1>>[C:10]1([C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)[CH:15]=[CH:14][CH:13]=[CH:12][C:11]... | 2 |
[N+](=O)([O-])C1=CC=C(C=C1)C(CNC(=O)C12CC3(CC(CC(C1)C3)C2)C(=O)OC)=O>O1CCOCC1.C(O)([O-])=O.[Na+].COC=1C=CC(=CC1)P2(=S)SP(=S)(S2)C=3C=CC(=CC3)OC>[N+](=O)([O-])C1=CC=C(C=C1)C1=CN=C(S1)C12CC3(CC(CC(C1)C3)C2)C(=O)OC | 3 |
COCC=1N=C(N(C(C1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)CC=1SC=CC1)C>>COCC1=C(C(N(C(=N1)C)CC=1SC=CC1)=O)CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NOC(N1)=O | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:9]=[C:10]3[CH:25]([NH:26][CH2:27][CH2:28][NH:29]C(=O)OC(C)(C)C)[CH2:24][C:23]([CH3:38])([CH3:37])[O:22][C:11]3=[N:12][C:13]=2[C:14]2[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][C:15]=2[Cl:21])=[CH:4][CH:3]=1>C(O)(C(F)(F)F)=O.C(Cl)Cl>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[CH:9]=[C:10]3[... | 1 |
[Si](C)(C)(C(C)(C)C)O[C@H]1C[C@@H](CC2=CC=C3[C@@H]4CC=C([C@@]4(C)CC[C@@H]3[C@@]12C)COCCC(C)(C)O)O[Si](C)(C)C(C)(C)C>[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>O[C@H]1C[C@@H](CC2=CC=C3[C@@H]4CC=C([C@@]4(C)CC[C@@H]3[C@@]12C)COCCC(C)(C)O)O | 3 |
FC1(F)C2N(CC([NH:17][C@H:18]([C:28]3[C:33]([C:34]4[CH:35]=[CH:36][CH:37]=[C:38]5[C:42]=4[N:41]([CH3:43])[N:40]=[C:39]5[NH:44][S:45]([CH3:48])(=[O:47])=[O:46])=[CH:32][CH:31]=[C:30]([C:49]#[C:50][C:51]([OH:54])([CH3:53])[CH3:52])[N:29]=3)[CH2:19][C:20]3[CH:25]=[C:24]([F:26])[CH:23]=[C:22]([F:27])[CH:21]=3)=O)N=C(C(F)(F)... | 2 |
CS(Cl)(=O)=O.[CH3:6][O:7][C:8]1[CH:9]=[C:10]2[C:21](=[CH:22][C:23]=1[O:24][CH3:25])[C:13]1[N:14]([CH2:17][CH:18](O)[CH3:19])[CH:15]=[CH:16][C:12]=1[CH2:11]2.C(N(CC)CC)C.[N-:33]=[N+:34]=[N-:35].[Na+]>ClCCl.CN(C)C=O.O>[N:33]([CH:18]([CH3:19])[CH2:17][N:14]1[CH:15]=[CH:16][C:12]2[CH2:11][C:10]3[C:21]([C:13]1=2)=[CH:22][C:... | 1 |
C([O:8][C:9]1[CH:30]=[CH:29][C:12]([O:13][CH2:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([CH2:22][CH:23]([Cl:28])[C:24]([O:26][CH3:27])=[O:25])=[CH:18][CH:17]=2)=[CH:11][CH:10]=1)C1C=CC=CC=1.CSC.B(F)(F)F.CCOCC.O>C(Cl)Cl>[Cl:28][CH:23]([CH2:22][C:19]1[CH:20]=[CH:21][C:16]([CH2:15][CH2:14][O:13][C:12]2[CH:11]=[CH:10][C:9]([... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.O(C1=CC=CC=C1)C1=CC=C(C=C1)C=1N=C(SC1C(=O)OCC)N1CCNCC1>CCN(CC)CC>C(C)(C)(C)OC(=O)N1CCN(CC1)C=1SC(=C(N1)C1=CC=C(C=C1)OC1=CC=CC=C1)C(=O)OCC | 3 |
[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.Cl.[NH2:11][OH:12].N1C=CC=CC=1>CCO>[Cl:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[N:11][OH:12])=[CH:4][CH:3]=1 | 2 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC1CC(C1)O>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC1CC(C1)=O | 3 |
[CH2:1]([N:3]([C:31](=O)[C:32]1[CH:37]=[CH:36][C:35]([OH:38])=[C:34]([F:39])[CH:33]=1)[C:4]1[CH:9]=[C:8]([O:10][CH3:11])[C:7]([O:12][CH3:13])=[CH:6][C:5]=1[CH:14]1[CH2:23][CH2:22][C:21]2[CH:20]=[C:19]([O:24]C(=O)C(C)(C)C)[CH:18]=[CH:17][C:16]=2[CH2:15]1)[CH3:2].Cl[CH2:42][C:43]([N:45]([CH2:47][CH:48]([CH3:50])[CH3:49])... | 1 |
C1(=CC=CC=C1)CCN.BrC=1C2=C(SC1C(=O)O)C=CC=C2>N(C)(C)C=O.C1(CCCCC1)N=C=NC1CCCCC1.OC1=CC=CC=2NN=NC21>BrC=1C2=C(SC1C(=O)NCCC1=CC=CC=C1)C=CC=C2 | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[CH2:13][CH2:12][N:11]([C:14]3[N:15]([CH3:20])[C:16]([CH3:19])=[CH:17][N:18]=3)[CH2:10][CH2:9]2)=[CH:4][CH:3]=1.[CH3:21][S:22](Cl)(=[O:24])=[O:23]>N1C=CC=CC=1>[CH3:20][N:15]1[C:16]([CH3:19])=[CH:17][N:18]=[C:14]1[N:11]1[CH2:10][CH2:9][CH:8]([C:5]2[CH:6]=[CH:7][C:2]([NH:1][S:22]([C... | 1 |
[N:1]1([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=2[CH:13]([CH:17]([C:29]([NH2:31])=[O:30])[C:18]2[CH:28]=[CH:27][C:21]([C:22](OCC)=[O:23])=[CH:20][CH:19]=2)[CH2:14][CH2:15][CH3:16])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[OH-].[Na+]>O1CCCC1>[N:1]1([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=2[... | 1 |
CS(=O)(=O)OCCC=1N=C(OC1C)C1=CC=CC=C1.COC(C1=C(C=C(C=C1)Cl)N(C(=O)OC(C)(C)C)S(=O)(=O)C1=CC=C(C=C1)O)=O>N(C)(C)C=O.C(C)(=O)OCC.C(=O)([O-])[O-].[Cs+].[Cs+]>COC(C1=C(C=C(C=C1)Cl)N(C(=O)OC(C)(C)C)S(=O)(=O)C1=CC=C(C=C1)OCCC=1N=C(OC1C)C1=CC=CC=C1)=O | 3 |
C([O-])=O.[NH4+].C([N:12]1[CH2:18][CH2:17][C:16]2[C:19](Cl)=[N:20][C:21]([CH2:23][C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=3[F:30])=[N:22][C:15]=2[CH2:14][CH2:13]1)C1C=CC=CC=1>[Pd].CO>[F:30][C:25]1[CH:26]=[CH:27][CH:28]=[CH:29][C:24]=1[CH2:23][C:21]1[N:20]=[CH:19][C:16]2[CH2:17][CH2:18][NH:12][CH2:13][CH2:14][C:15]=2... | 1 |
P(=O)(OCC)(OCC)Cl.C1(=CC=C(C=C1)S(=O)(=O)C)C.ClC=1C=CC(=C(C=O)C1)C>>CC1=CC=C(C=C1)S(=O)(=O)\C=C\C1=C(C=CC(=C1)Cl)C | 5 |
[CH2:1]([N:3]1[C:7]2=[N:8][C:9]([CH2:24][CH3:25])=[C:10]([C:19]([O:21]CC)=[O:20])[C:11]([NH:12][CH:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)=[C:6]2[CH:5]=[N:4]1)[CH3:2].[Li+].[OH-].CO.Cl>O.[Cl-].[Na+].O>[CH2:1]([N:3]1[C:7]2=[N:8][C:9]([CH2:24][CH3:25])=[C:10]([C:19]([OH:21])=[O:20])[C:11]([NH:12][CH:13]3[CH2:18][CH2... | 1 |
[C:1]1([CH3:7])[CH:6]=[CH:5][CH:4]=C[CH:2]=1.[CH:8](=[O:11])[CH2:9][CH3:10].N1CCCC[CH2:13]1.C(O)(=O)C>O>[CH3:13][C:6]1[C:1]([CH3:2])([CH3:7])[CH:10]([CH2:9][CH:8]=[O:11])[CH2:4][CH:5]=1 | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[C:5]([C:10]2[N:14]=[CH:13][NH:12][N:11]=2)[CH:4]=1.Cl[C:16]1[C:21]([CH3:22])=[CH:20][CH:19]=[CH:18][N:17]=1>>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[C:5]([C:10]2[N:14]=[CH:13][N:12]([C:16]3[C:21]([CH3:22])=[CH:20][CH:19]=[CH:18][N:17]=3)[N:11]=2)[CH:4]=1 | 2 |
[CH3:1][N:2]1[CH2:6][CH:5]([C:7]([O:9][C:10]([CH3:13])([CH3:12])[CH3:11])=[O:8])[NH:4][C:3]1=[O:14].O=[C:16]1N(C(OCC2C=CC=CC=2)=O)[C@H](C(O)=O)CN1.CI.[H-].[Na+]>CN(C)C=O>[CH3:1][N:2]1[CH2:6][CH:5]([C:7]([O:9][C:10]([CH3:11])([CH3:13])[CH3:12])=[O:8])[N:4]([CH3:16])[C:3]1=[O:14] | 1 |
Cl[C:2]1[CH:7]=[C:6]([CH:8]2[CH2:10][CH2:9]2)[N:5]=[C:4]([C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([Cl:17])[CH:12]=2)[N:3]=1.[NH2:18][C:19]1[CH:24]=[CH:23][C:22]([CH2:25][C:26]([NH2:28])=[O:27])=[CH:21][CH:20]=1>CN1C(=O)CCC1.O>[Cl:17][C:13]1[CH:12]=[C:11]([C:4]2[N:3]=[C:2]([NH:18][C:19]3[CH:20]=[CH:21][C:22]([CH2:25][C:26](... | 1 |
[Br:1]N1C(=O)CCC1=O.[OH:9][C:10]1[CH:24]=[CH:23][C:13]2[N:14]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=3)[CH:15]=[N:16][C:12]=2[CH:11]=1.[Na+].[Cl-:26]>CN(C=O)C>[ClH:26].[Br:1][C:11]1[C:12]2[N:16]=[CH:15][N:14]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=3)[C:13]=2[CH:23]=[CH:24][C:10]=1[OH:9] | 1 |
NCCCO.ClC1=NC(=NC(=C1)C)NC(=O)NC1=CC=CC=C1>O.CN(C(C)=O)C>OCCCNC1=NC(=NC(=C1)C)NC(=O)NC1=CC=CC=C1 | 3 |
C1(=CC=CC=C1)OC(NC=1C=NC=CC1)=O.ClC=1C=CC(=NC1)OC1=CC(=CC=C1)/C=C\1/C(CNCC1)C>CC#N.C(C)(C)N(C(C)C)CC>ClC=1C=CC(=NC1)OC=1C=C(\C=C/2\C(CN(CC2)C(=O)NC=2C=NC=CC2)C)C=CC1 | 3 |
F[C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[CH:4][CH:3]=1.[CH2:11]([N:14]1[C:18](=[O:19])[NH:17][N:16]=[N:15]1)[CH2:12][CH3:13].C(=O)([O-])[O-].[Na+].[Na+].CS(C)=O>O>[N+:8]([C:5]1[CH:6]=[CH:7][C:2]([N:17]2[C:18](=[O:19])[N:14]([CH2:11][CH2:12][CH3:13])[N:15]=[N:16]2)=[CH:3][CH:4]=1)([O-:10])=[O:9] | 1 |
C(C(C)C)N(C1=C(C=C(C=C1)[C@@H](CC(=O)OC)C)N=C=S)C1CCOCC1>C1CCCO1.CO[H].[OH-].[Li+]>C(C(C)C)N(C1=C(C=C(C=C1)[C@@H](CC(=O)O)C)NC1=NC(=NS1)C(C)C)C1CCOCC1 | 3 |
[F:1][C:2]1[CH:17]=[C:16]([N+:18]([O-])=O)[C:15]([O:21][CH3:22])=[CH:14][C:3]=1[C:4]([NH:6][CH:7]1[CH2:12][CH2:11][N:10]([CH3:13])[CH2:9][CH2:8]1)=[O:5]>[Pd].CO>[NH2:18][C:16]1[C:15]([O:21][CH3:22])=[CH:14][C:3]([C:4]([NH:6][CH:7]2[CH2:12][CH2:11][N:10]([CH3:13])[CH2:9][CH2:8]2)=[O:5])=[C:2]([F:1])[CH:17]=1 | 1 |
Cl.[NH2:2][C:3]1([CH2:8]Cl)[CH2:7][CH2:6][CH2:5][CH2:4]1.[N+:10]([C:13]1[C:22]2[CH2:21][CH2:20][CH2:19][CH2:18][C:17]=2[C:16]([N:23]=[C:24]=[S:25])=[CH:15][CH:14]=1)([O-:12])=[O:11]>>[N+:10]([C:13]1[C:22]2[CH2:21][CH2:20][CH2:19][CH2:18][C:17]=2[C:16]([N:23]=[C:24]2[S:25][CH2:8][C:3]3([CH2:7][CH2:6][CH2:5][CH2:4]3)[NH:... | 1 |
CC1=C(C(=CC=C1)C)C=1NC2=CC(=CC=C2C1)C(=O)OC>CCO[H].[OH-].[Na+]>CC1=C(C(=CC=C1)C)C=1NC2=CC(=CC=C2C1)C(=O)O | 3 |
C[Si]([N:5]=[N+:6]=[N-:7])(C)C.F[B-](F)(F)F.[F:13][S:14]([F:26])([F:25])([F:24])([F:23])[C:15]1[CH:20]=[CH:19][C:18]([N+]#N)=[CH:17][CH:16]=1>>[F:13][S:14]([F:23])([F:24])([F:25])([F:26])[C:15]1[CH:16]=[CH:17][C:18]([N:5]=[N+:6]=[N-:7])=[CH:19][CH:20]=1 | 1 |
ClC1=NC=C(C(=C1)N)I.C(#C)C1=CC=C(C=C1)S(=O)(=O)C>[Cu]I.N(C)(C)C=O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].CCN(CC)CC.[Cl-].[NH4+]>ClC1=NC=C(C(=C1)N)C#CC1=CC=C(C=C1)S(=O)(=O)C | 3 |
[S:1](Cl)(Cl)=O.[C:5]([OH:15])(=[O:14])[CH2:6][CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.N1C=CC=CC=1>>[S:1]1[C:13]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=2[CH:7]=[C:6]1[C:5]([OH:15])=[O:14] | 1 |
C(OC)(OC)OC.N1C=C(C2=CC=CC=C12)[C@@H](CC=O)C>O.CO[H].C1(=CC=C(C=C1)S(=O)(=O)O)C>COC(CC(C)N1C=CC2=CC=CC=C12)OC | 3 |
C(C)OC(CC(C=CCCCCC1=NC(=CC=C1)N(C)CC1=CC=C(C=C1)OC)C=1C=NC=NC1)=O>>C(C)OC(CC(CCCCCCC1=NC(=CC=C1)N(C)CC1=CC=C(C=C1)OC)C=1C=NC=NC1)=O | 5 |
[CH3:1][O:2][C:3]([CH:5]1[CH2:10][CH2:9][CH2:8][CH2:7][C:6]1=[O:11])=[O:4].[CH2:12](O)[CH2:13][OH:14].O.C1(C)C=CC(S(O)(=O)=O)=CC=1>C1C=CC=CC=1>[O:14]1[C:6]2([CH2:7][CH2:8][CH2:9][CH2:10][CH:5]2[C:3]([O:2][CH3:1])=[O:4])[O:11][CH2:12][CH2:13]1 | 1 |
C(C)OC(OCC)OCC.ClC1=C(C(=NC(=N1)SC)NC1CC1)N>O=S(=O)(O)C>ClC1=C2N=CN(C2=NC(=N1)SC)C1CC1 | 3 |
[CH2:1]([N:8]=[N+:9]=[N-:10])[C:2]1[CH:7]=[CH:6]C=CC=1.N(CC1CC1)=[N+]=[N-].[C:18]([C:20]1[S:21][C:22]([C:26]([O:28][CH2:29][CH3:30])=[O:27])=[C:23]([CH3:25])[N:24]=1)#[CH:19]>>[CH:2]1([CH2:1][N:8]2[CH:19]=[C:18]([C:20]3[S:21][C:22]([C:26]([O:28][CH2:29][CH3:30])=[O:27])=[C:23]([CH3:25])[N:24]=3)[N:10]=[N:9]2)[CH2:7][CH... | 1 |
C(C1=CC=CC=C1)O.ClCC(CC(=O)OC)=O>>C(C1=CC=CC=C1)OCC(CC(=O)OC)=O | 5 |
C1NCC12CCN(CC2)C(=O)OC(C)(C)C.BrC=1C=C(C=NC1)N1C(C2=CC=C(C=C2C1(C)C)Cl)=O>C1(=CC=CC=C1)C.O.CCN(CC)CC.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].CC(C)(C)[O-].[Na+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8... | 3 |
[CH2:1]([O:3][C:4]1[CH:9]=[CH:8][C:7]([N+:10]([O-])=O)=[C:6]([F:13])[CH:5]=1)[CH3:2].O.NN>CCO.[Pd]>[CH2:1]([O:3][C:4]1[CH:9]=[CH:8][C:7]([NH2:10])=[C:6]([F:13])[CH:5]=1)[CH3:2] | 1 |
C1(CC1)N1C(C(C2=CC=C(C=C12)C(=O)NCC(C=1C=NC=CC1)(OC)OC)(C)C)=O>Cl.C([O-])([O-])=O.[Na+].[Na+]>C1(CC1)N1C(C(C2=CC=C(C=C12)C(=O)NCC(C=1C=NC=CC1)=O)(C)C)=O | 3 |
C[Cu]C.[Li].O(C1=CC=CC=C1)C=1C=C(C=CC1)C(CC(=O)Cl)C>O.C(C)OCC.CO[H].C1=CC=CC=C1.C(C(=O)Cl)(=O)Cl>O(C1=CC=CC=C1)C=1C=C(C=CC1)C(CC(C)=O)C | 3 |
C1(CC1)C=1C=C2C=C(NC2=CC1OC)CNC(=O)C1(CC1)C>ClCCl.B(Br)(Br)Br.C(O)([O-])=O.[Na+]>C1(CC1)C=1C=C2C=C(NC2=CC1O)CNC(=O)C1(CC1)C | 3 |
C(C#C)O.IC1=CC=C(C=C1)NC(=O)C=1C=NN2C1N=C(C=C2C)C>[Cu]I.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.N1CCCCC1>OCC#CC1=CC=C(C=C1)NC(=O)C=1C=NN2C1N=C(C=C2C)C | 3 |
C1(=CC=CC=C1)O.FC=1C=C2C(C(=O)OC(N2)=O)=CC1>C1CCCO1.[OH-].[Na+].C(C)(=O)OCC>FC=1C=C(C(C(=O)OC2=CC=CC=C2)=CC1)N | 3 |
Cl[Si](C(C)C)(C(C)C)C(C)C.FC1=C2C=CNC2=CC=C1>C1CCCO1.[H-].[Na+]>FC1=C2C=CN(C2=CC=C1)[Si](C(C)C)(C(C)C)C(C)C | 3 |
C(C)(C)(C)C=1C=C(C=C(C1)C)N1N=C(C=C1C=C1CCCCC1)C(=O)OC>CO[H].[HH].[Pd]>C(C)(C)(C)C=1C=C(C=C(C1)C)N1N=C(C=C1CC1CCCCC1)C(=O)OC | 3 |
[C:1](=[O:3])=[O:2].[CH:4]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[CH:7]=[CH:6][C:5]=1[O-:14].[Na+].C(=O)([O-])[O-].[Na+].[Na+]>>[OH:14][C:5]1[C:6]([C:1]([OH:3])=[O:2])=[CH:7][C:8]2[C:13](=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:4]=1 | 1 |
C1(CCCCC1)C(=O)Cl.FC=1C=C(N)C=CC1[N+](=O)[O-]>ClCCl.c1ccncc1.O1CCCC1.C(Cl)Cl>C1(CCCCC1)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])F | 3 |
C(C)OC(C(C(=O)OCC)C(C(C1=NC=CC=C1)N1CCN(CC1)C(=O)OC(C)(C)C)OCC)=O>>C(C)OC(=O)C1=CC(C2C=CC=CN2C1=O)N1CCN(CC1)C(=O)OC(C)(C)C | 5 |
IC1=CC=C(OC2CN3CCC2CC3)C=C1.C(#C)C1=C(C=CC=C1)NC(C(F)(F)F)=O>>N12CC(C(CC1)CC2)OC2=CC=C(C=C2)C2=CNC1=CC=CC=C21 | 5 |
ClC1=CC(=C(N=N1)C(=O)NC([2H])([2H])[2H])NC1=NC=CC(=C1OC)C1=NN(N=C1)C1CC1.F[C@@H]1[C@@H](C1)C(=O)N>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... | 3 |
C1COCCN1.NC1=CC=C(C=N1)C1=NC2=C(C=CC=C2C(=C1)C(=O)O)Cl>O.ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>NC1=CC=C(C=N1)C1=NC2=C(C=CC=C2C(=C1)C(=O)N1CCOCC1)Cl | 3 |
[Cl:1][C:2]1[CH:18]=[C:17]([N+:19]([O-])=O)[CH:16]=[CH:15][C:3]=1[O:4][C:5]1[CH:13]=[CH:12][CH:11]=[C:10]2[C:6]=1[CH:7]=[CH:8][N:9]2[CH3:14].C(OCC)(=O)C>[Pt].CO>[Cl:1][C:2]1[CH:18]=[C:17]([CH:16]=[CH:15][C:3]=1[O:4][C:5]1[CH:13]=[CH:12][CH:11]=[C:10]2[C:6]=1[CH:7]=[CH:8][N:9]2[CH3:14])[NH2:19] | 2 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH2:11][C@H:10]([CH2:14][O:15][C:16]2[C:21]([O:22]C)=[CH:20][CH:19]=[CH:18][C:17]=2[F:24])[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[S-]CC.[Na+]>CN1CCCC1=O>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH2:11][C@H:10]([CH2:14][O:15][C:16]2[C:21]([OH:22])=[CH:20][CH:19]=[CH:18][C:17]=2[... | 2 |
CI.C(C)(C)(C)OC(NC1=CC(=CC=C1)OCCCN(CC(C1=CC=CC=C1)C1=CC=CC=C1)CC1=C(C(=CC=C1)C(F)(F)F)Cl)=O>>C(C)(C)(C)OC(N(C)C1=CC(=CC=C1)OCCCN(CC(C1=CC=CC=C1)C1=CC=CC=C1)CC1=C(C(=CC=C1)C(F)(F)F)Cl)=O | 5 |
O=C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CC1(C)S[C@@H]2[C@H](NC([C@H](N)C3C=CC=CC=3)=O)C(=O)N2[C@H]1C(O)=O.CC(S[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C.SCCO.[N-]=[N+]=[N-].[Na+].[NH2:60][C@H:61]([C:66]([O-:68])=[O:67])[CH2:62][C:63]([O-:65])=[O:64]>C(O)C(N)(CO)CO>[NH2:60][C@H:61]([C:66]([OH:68])=[O:67])[CH2:62][C:63]... | 1 |
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