smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
N(=[N+]=[N-])[C@@H]1CCCCC2=C1C=CC=C2Br>O.CO[H].[Na+].[BH4-].Cl[Ni]Cl>BrC1=CC=CC2=C1CCCC[C@H]2N | 3 |
CC1(C)CCCC(C)(C)N1.C([Li])CCC.[CH3:16][C:17]1[CH:18]=[C:19]([C:22]2[C:30]3[C:26](=[N:27][S:28][N:29]=3)[C:25]([C:31]3[S:32][CH:33]=[C:34]([CH3:36])[CH:35]=3)=[CH:24][CH:23]=2)[S:20][CH:21]=1.[CH3:37][Sn:38](Cl)([CH3:40])[CH3:39]>C1COCC1.O>[CH3:37][Sn:38]([CH3:40])([CH3:39])[C:21]1[S:20][C:19]([C:22]2[C:30]3[C:26](=[N:2... | 2 |
C(C=C)[C@H](C(=O)N1C(OC[C@H]1CC1=CC=CC=C1)=O)[C@H](\C=C\C1=CC=CC=C1)O>C1(=CC=CC=C1)C.CC1=CC(=C(C(=C1)C)N2CCN([CH-]2)C3=C(C=C(C=C3C)C)C)C.C1CCC(CC1)[PH+](C2CCCCC2)C3CCCCC3.C1=CC=C(C=C1)C=[Ru](Cl)Cl>C(C1=CC=CC=C1)[C@@H]1CCC(N1C(=O)[C@@H]1[C@H](C=CC1)O)=O | 3 |
C(N(CC)CC)C.[CH3:8][C:9]1[C:10]([N:18]2[CH2:23][CH2:22][NH:21][CH2:20][CH2:19]2)=[N:11][CH:12]=[C:13]([N+:15]([O-:17])=[O:16])[CH:14]=1.Cl.[F:25][C:26]1[CH:34]=[CH:33][CH:32]=[C:31]([F:35])[C:27]=1[C:28](Cl)=[O:29]>C(Cl)Cl>[F:25][C:26]1[CH:34]=[CH:33][CH:32]=[C:31]([F:35])[C:27]=1[C:28]([N:21]1[CH2:20][CH2:19][N:18]([C... | 1 |
C(C#C)N.C(C1=CC=CC=C1)OCCCC(=O)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C1=CC=CC=C1)OCCCC(=O)NCC#C | 3 |
ClC1=NC=NC2=CC(=C(C=C12)OC)OCCCN1CCN(CC1)C.NC=1C=CC2=C(N=C(S2)N)C1>Cl.O1CCOCC1.C(CCC)O>Cl.COC=1C=C2C(=NC=NC2=CC1OCCCN1CCN(CC1)C)NC=1C=CC2=C(N=C(S2)N)C1 | 3 |
ClC=1C(=CC(=C(NC2CC2)C1)[N+](=O)[O-])I>C1CCCO1.Cl>ClC1=C(C=C(C(=C1)NC1CC1)N)I | 3 |
[P:1](=[O:7])([NH2:6])([S:4][CH3:5])[O:2][CH3:3].[C:8](OC(=O)C)(=[O:10])[CH3:9]>S(OC)(OC)(=O)=O>[C:8]([NH:6][P:1](=[O:7])([S:4][CH3:5])[O:2][CH3:3])(=[O:10])[CH3:9] | 1 |
C(C)OC(CC#N)=O>O.CCO[H].[OH-].[Na+].Cl.NO>NC(CC(=O)OCC)=NO | 3 |
[CH:1]([S:3]([N:6]1[CH2:11][CH2:10][CH:9]([C:12]2[C:20]3[C:15](=[C:16]([C:27]([NH2:29])=[O:28])[CH:17]=[C:18]([C:21]4[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=4)[CH:19]=3)[NH:14][CH:13]=2)[CH2:8][CH2:7]1)(=[O:5])=[O:4])=[CH2:2].Cl.[CH3:31][O:32][NH2:33].C([O-])([O-])=O.[K+].[K+]>CS(C)=O.[I-].[Na+]>[CH3:31][O:32][NH:33][CH2... | 1 |
C([NH:8][S:9]([N:12]1[CH2:16][CH2:15][C:14]([F:18])([F:17])[CH2:13]1)(=[O:11])=[O:10])(OC(C)(C)C)=O.C(C1(S([NH-])(=O)=O)CC1)C>>[F:18][C:14]1([F:17])[CH2:15][CH2:16][N:12]([S:9]([NH2:8])(=[O:11])=[O:10])[CH2:13]1 | 2 |
C(C)(C)(C)OC(NC=1C=NC(=CC1C#CC(C)(C)C)Cl)=O>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C)(C)(C)C1=CC=2C(=CN=C(C2)Cl)N1 | 3 |
[C:1]([O:5][C:6]([NH:8][CH:9]1[CH2:12][NH:11][CH2:10]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].Br[C:14]1[S:15][C:16]([C:23]([O:25][CH2:26][CH3:27])=[O:24])=[C:17]([CH2:19][CH2:20][CH2:21][CH3:22])[N:18]=1.C(N(C(C)C)CC)(C)C>>[C:1]([O:5][C:6]([NH:8][CH:9]1[CH2:10][N:11]([C:14]2[S:15][C:16]([C:23]([O:25][CH2:26][CH3:27])=[O:24])... | 1 |
[F:1][CH2:2][C@@H:3]([NH:13][C:14](=[O:20])[O:15][C:16]([CH3:19])([CH3:18])[CH3:17])[C@H:4]([OH:12])[C:5]1[CH:10]=[CH:9][C:8]([I:11])=[CH:7][CH:6]=1.CO[C:23]([CH3:25])=[CH2:24]>C1(C)C=CC(S(O)(=O)=O)=CC=1.C(Cl)Cl>[F:1][CH2:2][C@@H:3]1[C@@H:4]([C:5]2[CH:6]=[CH:7][C:8]([I:11])=[CH:9][CH:10]=2)[O:12][C:23]([CH3:25])([CH3:2... | 1 |
Cl.CN(C)CC(=O)Cl.OCC1=CC=C(C=C1)NC=C1C(NC2=CC(=CC=C12)C(=O)C=1C=C(C=CC1)NC(=O)C=1N(N=C(C1)C)C)=O>>CN1N=C(C=C1C(=O)NC=1C=C(C(=O)C2=CC=C3C(C(NC3=C2)=O)=CNC2=CC=C(COC(CN(C)C)=O)C=C2)C=CC1)C | 5 |
ClS(=O)(=O)C=1C=NC(=C(C(=O)O)C1)O>>ClC1=C(C(=O)O)C=C(C=N1)S(=O)(=O)Cl | 5 |
FC=1C=C(C=CC1)B(O)O.NC1=C(C(=NC=C1)Cl)[N+](=O)[O-]>>FC=1C=C(C=CC1)C1=NC=CC(=C1[N+](=O)[O-])N | 5 |
[CH3:1][C:2]1[NH:3][C:4](=[O:23])[N:5]([C:16]2[CH:17]=[C:18]([CH3:22])[CH:19]=[CH:20][CH:21]=2)[C:6]=1[C:7]1[CH:8]=[CH:9][C:10]2[N:11]([N:13]=[CH:14][N:15]=2)[CH:12]=1.CN(C)C=O.CC(C)([O-])C.[K+].Br[CH2:36][C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][N:38]=1.Br>>[N:15]1[CH:14]=[N:13][N:11]2[CH:12]=[C:7]([C:6]3[N:5]([C:16]4[CH:... | 2 |
N(=O)N1CCCC2=CC=CC=C12>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>N1(CCCC2=CC=CC=C12)N | 3 |
Br[C:2]1[CH:3]=[C:4]([C:8]2([C:18]3[CH:23]=[C:22]([CH3:24])[N:21]=[C:20]([CH:25]([F:27])[F:26])[CH:19]=3)[C:16]3[C:11](=[N:12][CH:13]=[CH:14][CH:15]=3)[C:10]([NH2:17])=[N:9]2)[CH:5]=[CH:6][CH:7]=1.[N:28]1[CH:33]=[C:32](B(O)O)[CH:31]=[N:30][CH:29]=1.C(=O)([O-])[O-].[Na+].[Na+]>C1COCC1.Cl[Pd]Cl.C1(P(C2C=CC=CC=2)[C-]2C=CC... | 2 |
BrCCC(=O)OCC.C(CCC)N1C(N(C(C=2NC(=NC12)Cl)=O)CC(=O)OCC)=O>C(=O)([O-])[O-].[Cs+].[Cs+]>C(CCC)N1C(N(C(C=2NC(=NC12)Cl)=O)CCC(=O)OCC)=O | 3 |
[CH3:1][C:2]1[C:11]([CH3:12])=[CH:10][CH:9]=[C:8]2[C:3]=1[C:4]([N:14]([NH2:20])C(OCC)=O)=[N:5][C:6]([OH:13])=[N:7]2.CN(C)[CH:23]=[O:24]>>[CH3:12][C:11]1[CH:10]=[CH:9][C:8]2[NH:7][C:6](=[O:13])[N:5]3[C:23](=[O:24])[NH:20][N:14]=[C:4]3[C:3]=2[C:2]=1[CH3:1] | 1 |
C1(CCCC1)N.ClC1=CC=CC=2N1N=C(C2C2=NC(=NC=C2)NC2CCCC2)C2=NC(=NC=C2)NC2CCCC2>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+].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>C1(CCCC1)NC1=CC=CC=2N1N=C(C2C2=NC(=NC=C2)NC2CCCC2)C2=NC(=NC=C2)NC2CCCC2 | 3 |
[CH2:1]([O:8][C:9]1[CH:27]=[CH:26][C:12]([NH:13][CH2:14][C:15]2[CH:25]=[CH:24][C:18]3[N:19]=[C:20]([S:22][CH3:23])[S:21][C:17]=3[CH:16]=2)=[C:11]([N+:28]([O-])=O)[CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CC(O)=O.CO>[Zn].C(Cl)Cl>[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([NH2:28])[C:12]([NH:13][CH2:14][C:15]2[CH:25]=[CH... | 1 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([F:16])=[C:6]([CH:15]=1)[CH2:7][C:8]1[CH:13]=[CH:12][C:11]([OH:14])=[CH:10][CH:9]=1.[H-].[Na+].I[CH2:20][CH3:21]>CN(C)C=O>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([F:16])=[C:6]([CH2:7][C:8]2[CH:13]=[CH:12][C:11]([O:14][CH2:20][CH3:21])=[CH:10][CH:9]=2)[CH:15]=1 | 1 |
OC=1C=C(CO)C=CC1.ClC1=NC=C(C(=O)OCC)C=C1>C([O-])([O-])=O.[K+].[K+].CN1C(CCC1)=O>OCC=1C=C(OC2=NC=C(C(=O)OCC)C=C2)C=CC1 | 3 |
[NH2:1][CH:2]1[N:8]=[C:7]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=2[F:15])[C:6]2[CH:16]=[CH:17][CH:18]=[CH:19][C:5]=2[N:4]([CH2:20][C:21]([N:23]2[CH2:29][CH:28]3[CH2:30][CH2:31][CH:25]([CH2:26][CH2:27]3)[CH2:24]2)=[O:22])[C:3]1=[O:32].[C:33](N1C=CN=C1)([N:35]1[CH:39]=[CH:38][N:37]=[CH:36]1)=[O:34].C(OCC)(=O)C>O>[CH:... | 1 |
C(C1=CC=CC=C1)O[C@H]1[C@]2(S[C@@H]([C@H]([C@@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)COCC1=CC=CC=C1)OCC1=CC=C(C=C12)COC(=O)OC.C(C)OB(O)C1=CC=CC=C1>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C([O-])([O-])=O.[K+].[K+].COCCOC.C1(=CC=CC=C1)P([C-]1C=CC=C1)C1=CC=CC=C1.[C-]1(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.[Fe+2]>C(C1=CC=CC=C1)O[C@H]1[C@]2(S[C@@H... | 3 |
[N+](=O)(O)[O-].[N+](=O)([O-])C=1C=C(C=CC1)NC(=N)N.N1=C(C=CC=C1)C(C=CN(C)C)=O>[OH-].[Na+].C(C)(C)O>[N+](=O)([O-])C=1C=C(C=CC1)NC1=NC=CC(=N1)C1=NC=CC=C1 | 3 |
C(C)OP(=O)(OCC)C1=CC=C(C=C1)O>>OP(=O)(O)C1=CC=C(C=C1)O | 5 |
Br[CH2:2][C:3]1[N:8]=[C:7]([CH2:9][N:10]2[C:14]3[N:15]=[C:16]([NH2:24])[N:17]=[C:18]([C:19]4[O:20][CH:21]=[CH:22][CH:23]=4)[C:13]=3[N:12]=[N:11]2)[CH:6]=[CH:5][CH:4]=1.[C-:25]#[N:26].[Na+].O>CN(C=O)C>[C:25]([CH2:2][C:3]1[N:8]=[C:7]([CH2:9][N:10]2[C:14]3[N:15]=[C:16]([NH2:24])[N:17]=[C:18]([C:19]4[O:20][CH:21]=[CH:22][C... | 1 |
CC1(C)C(C)(C)OB([C:9]2[CH:14]=[CH:13][C:12]([S:15]([C:18]3[CH:19]=[CH:20][C:21]([NH2:24])=[N:22][CH:23]=3)(=[O:17])=[O:16])=[CH:11][CH:10]=2)O1.Cl[C:27]1[N:32]=[CH:31][C:30]([C:33]([OH:39])([CH3:38])[C:34]([F:37])([F:36])[F:35])=[CH:29][N:28]=1.C(=O)([O-])[O-].[Cs+].[Cs+].COCCOC>O>[NH2:24][C:21]1[N:22]=[CH:23][C:18]([S... | 1 |
CNC=1N=CC2=C(N1)N=C(C=C2)C(F)(F)F>BrBr.C(C)(=O)O.C(O)([O-])=O.[Na+]>BrC1=CC2=C(N=C(N=C2)NC)N=C1C(F)(F)F | 3 |
[C:1]([NH:8][C@@H:9]([C:12]([OH:14])=O)[CH2:10][OH:11])([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2].C(N1CCOCC1)C.O.OC1C2N=NNC=2C=CC=1.C(Cl)CCl.FC(F)(F)C(O)=O.[CH3:45][CH:46]([O:48][C:49]1[CH:56]=[CH:55][C:54]([C:57]2[O:61][N:60]=[C:59]([C:62]3[CH:71]=[CH:70][CH:69]=[C:68]4[C:63]=3[CH2:64][CH2:65][NH:66][CH2:67]4)[N:58]=... | 2 |
NC1(CN=CC=C1)C.ClC1=C(C=C(C(=N1)NC1C(CN(CC1)C(=O)OCC1=CC=CC=C1)N1C(C2=CC=CC=C2C1=O)=O)F)C#N>O1CCOCC1.[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(=O)([O-])[O-].[Cs+].[Cs+... | 3 |
BrC=1C=NC=CC1.BrC=1C(=C(C=CC1)B(O)O)C>C1(=CC=CC=C1)C.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>BrC=1C(=C(C=CC1)C=1C=NC=CC1)C | 3 |
[CH3:1][N:2]([CH2:11][CH:12]([C:19]1[CH:24]=[CH:23][C:22]([O:25][CH3:26])=[C:21]([O:27][CH3:28])[CH:20]=1)[CH2:13][CH2:14]S(C)(=O)=O)[C:3](=[O:10])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.[F:29][C:30]1[CH:53]=[CH:52][C:33]([CH2:34][N:35]2[C:39]3[CH:40]=[CH:41][CH:42]=[CH:43][C:38]=3[N:37]=[C:36]2[C:44]([CH:46]2[CH2:51]... | 1 |
C(CCCCCC)=O.COC(C=CC1=CC(=C(C=C1)NCCNCC)[N+](=O)[O-])=O>>COC(C=CC1=CC2=C(N(C(=N2)CCCCCC)CCNCC)C=C1)=O | 5 |
BrC1=CC=C(C=C1)C(COC)=O>C1(=CC=CC=C1)C.O.C1(=CC=C(C=C1)S(=O)(=O)O)C.C(CO)O>BrC1=CC=C(C=C1)C1(OCCO1)COC | 3 |
CC(CCO)(C)C.FC1=CC=C(C=C1)C1SCC(N1C1=C(C=C(C(=O)O)C=C1)C)=O>C1(=CC=NC=C1)N(C)C.ClCCl.Cl.CCN=C=NCCCN(C)C>FC1=CC=C(C=C1)C1SCC(N1C1=C(C=C(C(=O)OCCC(C)(C)C)C=C1)C)=O | 3 |
C(CCC#C)[C@H]1[C@@H](C1)OC(=O)N[C@H](C(=O)OC)C1CCOCC1>>C(CCC#C)[C@H]1[C@@H](C1)OC(=O)N[C@H](C(=O)O)C1CCOCC1 | 5 |
C1(=CC=CC=C1)C#C>>C1(=CC=CC=C1)C#CCN1CCCCC1 | 5 |
[CH3:1][N:2]1[CH2:6][CH2:5][N:4]([C:7]2[CH:12]=[CH:11][C:10]([N:13]3[CH:22]=[C:21]4[C:15]([CH2:16][CH2:17][NH:18][CH2:19][CH2:20]4)=[N:14]3)=[CH:9][CH:8]=2)[C:3]1=[O:23].[CH3:24][C:25]([CH3:27])=O.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCl.C(O)(=O)C.CO>[CH3:1][N:2]1[CH2:6][CH2:5][N:4]([C:7]2[CH:12]=[CH:11][C:10]([N:13]... | 1 |
ICCCC>C(C)OCC.N1CCCCC1>C(CCC)N1CCCCC1 | 3 |
N[C@@H](CCO)C1=CC=C(C=C1)Cl.C(C)(C)(C)OC(=O)NC1(CCN(CC1)C=1C2=C(N=CN1)NC=C2C2CC2)C(=O)O>>ClC1=CC=C(C=C1)[C@H](CCO)NC(=O)C1(CCN(CC1)C=1C2=C(N=CN1)NC=C2C2CC2)NC(OC(C)(C)C)=O | 5 |
C(CC)C(CCC)C1=CC(=NC=2N1N=C(C2)C)C>CC#N.ClCCl.IN1C(CCC1=O)=O>C(CC)C(CCC)C1=CC(=NC=2N1N=C(C2I)C)C | 3 |
[C@H]1(CCCC2=CC=CC=C12)N.C(C)(C)(C)OC(=O)N1C[Si](C[C@H]1C(=O)O)(C)C>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CCN=C=NCCCN(C)C.ON1N=NC2=C1N=CC=C2>C[Si]1(CN([C@@H](C1)C(N[C@@H]1CCCC2=CC=CC=C12)=O)C(=O)OC(C)(C)C)C | 3 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([C@@H:15]2[CH2:20][CH2:19][N:18]([C:21]([O:23][C:24]([CH3:27])([CH3:26])[CH3:25])=[O:22])[CH2:17][C@H:16]2[OH:28])=[CH:11][CH:10]=1)C1C=CC=CC=1.[H][H]>CO.[Pd]>[OH:28][C@H:16]1[C@H:15]([C:12]2[CH:11]=[CH:10][C:9]([OH:8])=[CH:14][CH:13]=2)[CH2:20][CH2:19][N:18]([C:21]([O:23][C:24]([CH3:... | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[C@H:18]([C:19]3[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=3)[CH2:17][NH:16][C:15]2=[O:25])[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[H-].[Na+].[C:28](Cl)(=[O:30])[CH3:29]>C1COCC1>[C:1]([O:5][C:6]([N:8]1[CH2:9][CH2:10][CH:11]([N:14]2[C@H:18]([C:19]3[CH:20]=[CH:21... | 2 |
O(C1=CC=CC=C1)C1=C(N)C=CC=C1.C1OC2=C(C=O)C=CC=C2O1>[Na+].[BH4-]>O1COC2=C1C=CC=C2CNC2=C(C=CC=C2)OC2=CC=CC=C2 | 3 |
[CH3:1][O:2][C:3]([C:5]1([CH2:12][C:13]2[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=2)[CH2:9][CH2:8][CH:7]([CH3:10])[C:6]1=[O:11])=[O:4].[H-].[Na+]>CN(C=O)C>[CH3:1][O:2][C:3]([C:5]1([CH2:12][C:13]2[CH:14]=[CH:15][C:16]([Cl:19])=[CH:17][CH:18]=2)[CH2:9][CH2:8][C:7]([CH2:17][C:16]([Cl:19])=[CH2:15])([CH3:10])[C:6]1=[O:... | 1 |
[ClH:1].[CH:2]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[C:18]3=[N:19][CH:20]=[N:21][C:22]([O:23][C:24]4[C:25]([CH3:30])=[N:26][CH:27]=[CH:28][CH:29]=4)=[C:17]3[CH:16]=[N:15]2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])[CH3:3]>CCOCC>[ClH:1].[CH:2]([O:5][C:6]([N:8]1[CH2:9][CH2:10][CH:11]([N:14]2[C:18]3=[N:19][CH:20]=[N:21]... | 1 |
ClC1=CC=C(C=N1)S(=O)(=O)N(C1=NC=CC=C1)C>CCO[H].O.NN>N(N)C1=CC=C(C=N1)S(=O)(=O)N(C1=NC=CC=C1)C | 3 |
CN1[C@@]2(CO)SS[C@]3(N(C2=O)[C@H]2NC4C([C@@]2(N2[C:32]5[C:27](=[CH:28][CH:29]=[CH:30][CH:31]=5)[C:26]([CH2:33][C:34]56SS[C@@](CO)(C(N5C)=O)N(C)[C:35]6=[O:36])=C2)C3)=CC=CC=4)C1=O.[OH2:48]>>[C:35]([OH:36])(=[O:48])[CH2:34][CH2:33][CH2:26][CH2:27][CH2:32][CH2:31][CH2:30]/[CH:29]=[CH:28]\[CH2:34][CH2:33][CH2:26][CH2:27][C... | 1 |
[NH:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[CH2:10][N:11]1[CH:16]=[CH:15][C:14]2[O:17][C:18]([CH3:20])=[CH:19][C:13]=2[C:12]1=[O:21].Br[CH2:23][CH2:24][CH2:25][Cl:26].C(=O)([O-])[O-].[K+].[K+].C(#N)C>O>[Cl:26][CH2:25][CH2:24][CH2:23][N:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[CH2:10][N:11]1... | 1 |
Cl[C:2]1[CH:16]=[CH:15][C:5]2[C:6](=[O:14])[NH:7][C:8]3[C:13]([C:4]=2[CH:3]=1)=[CH:12][CH:11]=[CH:10][N:9]=3.CO[C:19]1[CH:26]=[CH:25][CH:24]=[CH:23][C:20]=1[CH2:21][NH2:22].C1(P(C2CCCCC2)C2C=CC=CC=2C2C(C(C)C)=CC(C(C)C)=CC=2C(C)C)CCCCC1.C[C:62](C)([O-:64])C.[Na+]>O1CCOCC1.CO.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH3:62][O:6... | 1 |
[CH2:1]=[C:2]([C:4]1[N:9]=[C:8]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[CH:7]=[CH:6][CH:5]=1)[CH3:3]>CCO.[Pd]>[CH:2]([C:4]1[N:9]=[C:8]([C:10]([O:12][CH2:13][CH3:14])=[O:11])[CH:7]=[CH:6][CH:5]=1)([CH3:3])[CH3:1] | 1 |
[BH4-].[Na+].[F:3][C:4]1[CH:9]=[C:8]([N+:10]([O-])=O)[CH:7]=[CH:6][C:5]=1[N:13]1[CH:17]=[CH:16][N:15]=[CH:14]1>ClCCl.CO.O.O.O.O.O.O.[Ni](Cl)Cl>[F:3][C:4]1[CH:9]=[C:8]([NH2:10])[CH:7]=[CH:6][C:5]=1[N:13]1[CH:17]=[CH:16][N:15]=[CH:14]1 | 2 |
[CH3:1][C@H:2]1[CH2:6][CH2:5][CH2:4][N:3]1[CH:7]1[CH2:11][CH2:10][C@H:9]([C:12]2[CH:17]=[CH:16][C:15]([NH2:18])=[CH:14][CH:13]=2)[CH2:8]1.[F:19][C:20]1[CH:21]=[C:22]([S:27](Cl)(=[O:29])=[O:28])[CH:23]=[CH:24][C:25]=1[F:26]>>[F:19][C:20]1[CH:21]=[C:22]([S:27]([NH:18][C:15]2[CH:16]=[CH:17][C:12]([C@H:9]3[CH2:10][CH2:11][... | 1 |
[N+:1]([C:4]1[C:5]([O:19][CH3:20])=[C:6]([C:11]2[O:15][C:14]([C:16]([OH:18])=[O:17])=[CH:13][CH:12]=2)[CH:7]=[C:8]([CH3:10])[CH:9]=1)([O-])=O.C([O-])=O.[NH4+]>C(OCC)(=O)C.[Pd]>[NH2:1][C:4]1[C:5]([O:19][CH3:20])=[C:6]([C:11]2[O:15][C:14]([C:16]([OH:18])=[O:17])=[CH:13][CH:12]=2)[CH:7]=[C:8]([CH3:10])[CH:9]=1 | 1 |
ClCC1=NC=C(C=C1)F.NC1=CC=C(C=N1)C1=CC(=NO1)CC1=CC=C(C=C1)O>N(C)(C)C=O.C1CCCO1.[OH-].[Na+]>FC=1C=CC(=NC1)COC1=CC=C(CC2=NOC(=C2)C=2C=CC(=NC2)N)C=C1 | 3 |
Cl[C:2]1[C:3](=[O:26])[N:4]([C:18]2[CH:23]=[CH:22][C:21]([Cl:24])=[C:20]([Cl:25])[CH:19]=2)[C:5](=[O:17])[C:6]=1[C:7]1[CH:12]=[CH:11][C:10]([O:13][CH3:14])=[CH:9][C:8]=1[O:15][CH3:16].[NH:27]1[CH2:32][CH2:31][O:30][CH2:29][CH2:28]1>>[Cl:25][C:20]1[CH:19]=[C:18]([N:4]2[C:3](=[O:26])[C:2]([N:27]3[CH2:32][CH2:31][O:30][CH... | 2 |
Br[C:2]1[CH:7]=[CH:6][C:5]([C:8]([OH:17])([C:13]([F:16])([F:15])[F:14])[C:9]([F:12])([F:11])[F:10])=[CH:4][C:3]=1[CH:18]([F:20])[F:19].[OH:21][C:22]([CH3:35])([CH3:34])[CH2:23][NH:24][C:25]([C:27]1[S:28][CH:29]=[C:30]([CH2:32][OH:33])[N:31]=1)=[O:26].C([O-])([O-])=O.[K+].[K+].C1(P(C2CCCCC2)C2CCCCC2)CCCCC1.[H+].[B-](F)(... | 2 |
COC=1C=C2C(=C(N(C(C2=CC1)=O)C)C1CNCCC1)C1=CC=CC=C1>ClCCl.C(C)(=O)Cl.C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+]>C(C)(=O)N1CC(CCC1)C=1N(C(C2=CC=C(C=C2C1C1=CC=CC=C1)OC)=O)C | 3 |
[CH:1]1([C:6]2[N:7]=[CH:8][NH:9][CH:10]=2)[CH2:5][CH2:4][CH2:3][CH2:2]1.[N+:11]([O-])([OH:13])=[O:12].[OH-].[Na+]>S(=O)(=O)(O)O>[CH:1]1([C:6]2[N:7]=[CH:8][NH:9][C:10]=2[N+:11]([O-:13])=[O:12])[CH2:5][CH2:4][CH2:3][CH2:2]1 | 2 |
Br[CH:2]1[C:11](=O)[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[S:4][CH2:3]1.Cl.[NH:14]1[CH:18]=[C:17]([CH2:19][C:20]([NH2:22])=[S:21])[N:16]=[CH:15]1>>[NH:14]1[CH:18]=[C:17]([CH2:19][C:20]2[S:21][C:2]3[CH2:3][S:4][C:5]4[CH:6]=[CH:7][CH:8]=[CH:9][C:10]=4[C:11]=3[N:22]=2)[N:16]=[CH:15]1 | 1 |
S(=O)(=O)(O)O.[Cl:6][C:7]1[CH:8]=[C:9]([CH:11]=[CH:12][C:13]=1[CH3:14])N.N([O-])=[O:16].[Na+]>O>[Cl:6][C:7]1[CH:8]=[C:9]([OH:16])[CH:11]=[CH:12][C:13]=1[CH3:14] | 1 |
CC(C(COC1=C(C=C(C=C1)C(CC)(CC)C=1OC2=C(C1)C=CC(=C2)OS(=O)(=O)C)C)=O)(C)C>>C(C)C(CC)(C1=CC(=C(C=C1)OCC(C(C)(C)C)O)C)C=1OC2=C(C1)C=CC(=C2)OS(=O)(=O)C | 5 |
C(C)(C)(C)OC(=O)N1[C@@H](CN([C@H](C1)CN1C(CCC1)=O)CC(=O)OCC1=CC=CC=C1)C>[HH].C(C)(=O)OCC.[Pd]>C(C)(C)(C)OC(=O)N1[C@@H](CN([C@H](C1)CN1C(CCC1)=O)CC(=O)O)C | 3 |
BrC1=CC(=C(C=C1)I)OC(F)(F)F>C1CCCO1.C(CCC)[Li].C(C)NCC.CCCCCC.CCCC(C)C.CCC(C)CC>C(C)N(C(C1=C(C=C(C=C1)Br)OC(F)(F)F)=O)CC | 3 |
[CH2:1]([C:8]1[CH:20]=[CH:19][C:11]([O:12][CH2:13][C@@H:14]2[CH2:18][CH2:17][CH2:16][NH:15]2)=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CN(C=O)C.Br[CH2:27][CH2:28][C:29]([O:31][CH3:32])=[O:30].C(=O)([O-])[O-].[K+].[K+]>O>[CH3:32][O:31][C:29](=[O:30])[CH2:28][CH2:27][N:15]1[CH2:16][CH2:17][CH2:18][C@H:14]... | 1 |
Cl.CONC.ClC=1N(C(=C(N1)C)C(=O)O)C1=C(C=C(C=C1F)F)Cl>>ClC=1N(C(=C(N1)C)C(=O)N(C)OC)C1=C(C=C(C=C1F)F)Cl | 5 |
BrC=1C=CC(=C(C#N)C1)CN1CCOCC1.CC1=C(C(NC(=C1)C)=O)CNC(C1=C(C(=CC(=C1)B1OC(C(O1)(C)C)(C)C)N(C1CCOCC1)CC)C)=O>>C(#N)C=1C=C(C=CC1CN1CCOCC1)C1=CC(=C(C(=C1)N(C1CCOCC1)CC)C)C(=O)NCC=1C(NC(=CC1C)C)=O | 5 |
CN1CCN(C2C=CC(NC3C4N(N=CN=4)C(C4C=C(C(N)=O)SC=4)=CN=3)=CC=2)CC1.[Br:32][C:33]1[N:38]2[N:39]=[CH:40][N:41]=[C:37]2[C:36](Br)=[N:35][CH:34]=1.[C:43]([O:47][C:48]([N:50]1[CH2:55][CH2:54][N:53]([C:56]2[CH:61]=[CH:60][C:59]([NH2:62])=[CH:58][CH:57]=2)[C:52](=[O:63])[CH2:51]1)=[O:49])([CH3:46])([CH3:45])[CH3:44].C(N(C(C)C)C(... | 1 |
[N+:1]([C:4]1[CH:5]=[N:6][NH:7][CH:8]=1)([O-:3])=[O:2].[C:9]1(B(O)O)[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.N1C=CC=CC=1>ClCCl.C([O-])(=O)C.[Cu+2].C([O-])(=O)C>[N+:1]([C:4]1[CH:5]=[N:6][N:7]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH:8]=1)([O-:3])=[O:2] | 1 |
BrC1=C(N=C(N(C1=O)CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)CCC)CC.[Si](C)(C)(C(C)(C)C)OCC(OC1=CC=C(C=C1)B(O)O)(C)C>O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>[Si](C)(C)(C(C)(C)C)OCC(OC1=CC=C(C=C1)C... | 3 |
FC=1C(=NC(=NC1)C(=O)OC)N1CCOCC1>C1CCCO1.CC(C)C[AlH]CC(C)C.C(=O)([O-])C(O)C(O)C(=O)[O-].[K+].[Na+]>FC=1C(=NC(=NC1)C=O)N1CCOCC1 | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5](/[CH:8]=[CH:9]/[C:10]2[C:18]3[C:13](=[CH:14][CH:15]=[C:16]([C:21](O)=[O:22])[C:17]=3[O:19][CH3:20])[NH:12][N:11]=2)=[CH:4][CH:3]=1.Cl.[C:25]([O:29][C:30](=[O:33])[CH2:31][NH2:32])([CH3:28])([CH3:27])[CH3:26].C(N(C(C)C)CC)(C)C.ON1C2C=CC=CC=2N=N1.CCN=C=NCCCN(C)C.Cl>CN(C)C=O>[C:25]([O:29][C:3... | 1 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3](/[CH:10]=[CH:11]/[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[NH2:18])=[N:2]1.C(N(CC)CC)C.C[O:27][C:28](=O)[C:29]1[CH:34]=[CH:33][CH:32]=[C:31]([N+:35]([O-:37])=[O:36])[C:30]=1[CH2:38]Br.O>CN(C=O)C>[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3](/[CH:10]=[CH:... | 1 |
COC1=CC=C(C=C1)CN1S(C2=C(C=C1C(=O)OCC)C=CS2)(=O)=O>C1CCCO1.CC(C)C[AlH]CC(C)C>OCC1(N(S(C2=C(C1)C=CS2)(=O)=O)CC2=CC=C(C=C2)OC)CO | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.C(C1=CC=CC=C1)(C1=CC=CC=C1)NS(=O)(=O)CCCCl>N(C)(C)C=O.CCN(CC)CC>C(C)(C)(C)OC(=O)N1CCN(CC1)CCCS(NC(C1=CC=CC=C1)C1=CC=CC=C1)(=O)=O | 3 |
[F:1][C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[CH:4][CH:3]=1.[NH2:10][OH:11].Cl.[OH-].[Na+].CCOC(C)=O.CCCCCC>CCO>[F:1][C:2]1[CH:9]=[CH:8][C:5]([C:6](=[NH:7])[NH:10][OH:11])=[CH:4][CH:3]=1 | 2 |
FC1=CC=C2C(=CN(C2=C1)S(=O)(=O)C1=CC=CC=C1)C=1C=NN(C1)[C@@H]1C[C@H](C1)C(=O)OCC1=CC=CC=C1>>FC1=CC=C2C(=CN(C2=C1)S(=O)(=O)C1=CC=CC=C1)C=1C=NN(C1)[C@@H]1C[C@H](C1)C(=O)O | 5 |
[CH3:1][C:2]1[O:6][C:5]([N:7]2[CH2:38][CH2:37][C:10]3([C:15](=[O:16])[N:14]([CH2:17][C:18]4[C:26]5[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=5)[N:20](S(C5C=CC(C)=CC=5)(=O)=O)[CH:19]=4)[CH2:13][CH2:12][CH2:11]3)[CH2:9][CH2:8]2)=[N:4][N:3]=1>C(Cl)Cl.C(OCC)(=O)C>[NH:20]1[C:21]2[C:26](=[CH:25][CH:24]=[CH:23][CH:22]=2)[C:18]([CH... | 2 |
[ClH:1].[CH3:2][O:3][C:4]1[CH:9]=[C:8]([CH3:10])[C:7]([S:11]([N:14]2[CH2:19][CH2:18][CH2:17][CH2:16][CH:15]2[CH2:20][O:21][CH2:22][C:23]([N:25]2[CH2:30][CH2:29][N:28](C(OC(C)(C)C)=O)[CH2:27][CH2:26]2)=[O:24])(=[O:13])=[O:12])=[C:6]([CH3:38])[CH:5]=1>C(OCC)C>[ClH:1].[CH3:2][O:3][C:4]1[CH:9]=[C:8]([CH3:10])[C:7]([S:11]([... | 1 |
Cl.CN1CCN(CC1)C(=O)Cl.ClC[C@@H]1CN(C=2C=C(C3=C(C12)C=CC=C3)O)C(CCCCCOC=3C(=CC1=C(N([C@H]([C@H]2N(C1=O)CCCC2)OC2OCCCC2)C(=O)OCC=C)C3)OC)=O>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>ClC[C@@H]1CN(C=2C=C(C3=C(C12)C=CC=C3)OC(=O)N3CCN(CC3)C)C(CCCCCOC=3C(=CC1=C(N([C@H]([C@H]2N(C1=O)CCCC2)OC2OCCCC2)C(=O)OCC=C)C3)OC)=O | 3 |
C(NC(C)C)(C)C.[Li]CCCC.[Li+].CC([N-]C(C)C)C.[Cl:21][C:22]1[CH:31]=[CH:30][C:29]2[C:24](=[CH:25][CH:26]=[CH:27][C:28]=2[Cl:32])[N:23]=1.[B:33](OC)([O:36]C)[O:34]C>C1COCC1.CCCCCC>[Cl:21][C:22]1[C:31]([B:33]([OH:36])[OH:34])=[CH:30][C:29]2[C:24](=[CH:25][CH:26]=[CH:27][C:28]=2[Cl:32])[N:23]=1 | 2 |
C(C)(C)(C)OC(N[C@@H](CC=C)C1=CC(=CC=C1)C1=C(C=NN1C)[N+](=O)[O-])=O>O.[Zn].CC(=O)C.[Cl-].[NH4+]>NC=1C=NN(C1C=1C=C(C=CC1)[C@H](CC=C)NC(OC(C)(C)C)=O)C | 3 |
FC1=C(C(=CC=C1)OC)B(O)O.NC1=NC=C(C(=O)OC)C(=C1)Br>O.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>NC1=NC=C(C(=O)OC)C(=C1)C1=C(C=CC=C1OC)F | 3 |
CI.C(C)(C)(C)OC(=O)N1CCC2(C(NC(N2CC2CC2)=O)=O)CC1>N(C)(C)C=O.[H-].[Na+]>C(C)(C)(C)OC(=O)N1CCC2(C(N(C(N2CC2CC2)=O)C)=O)CC1 | 3 |
NC1=C(C(=O)N)C=CC(=C1)[N+](=O)[O-]>>NC1=C(CN)C=CC(=C1)[N+](=O)[O-] | 5 |
C1COCCN1.C(#N)/C=C/S(=O)(=O)C1=CC=C(C=C1)C(C(=O)O)(C)C>C1CCCO1.Cl.C(C)N=C=NCCCN(C)C.OC1=CC=CC=2NN=NC21.C(O)([O-])=O.[Na+]>CC(C(=O)N1CCOCC1)(C)C1=CC=C(C=C1)S(=O)(=O)/C=C/C#N | 3 |
S(=O)(=O)(C)Cl.C(C)OC([C@@H](C[C@@H](CC1=CC=C(C=C1)C1=C(C=CC(=C1)Cl)F)NC(=O)OC(C)(C)C)CO)=O>>C(C)OC([C@@H](C[C@@H](CC1=CC=C(C=C1)C1=C(C=CC(=C1)Cl)F)NC(=O)OC(C)(C)C)COS(=O)(=O)C)=O | 5 |
CI.C(C)(C)(C)OC(=O)N1CCC(CC1)C(=O)NN>N(C)(C)C=O.C(=S)(N1C=NC=C1)N1C=NC=C1>CSC1=NN=C(O1)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)O.FCCO>C(C)OCC.S(O)(O)(=O)=O>C1(=CC=CC=C1)C(C1=CC=CC=C1)OCCF | 3 |
C(#N)C1=CC(=C(C=C1)C1C(=C(NC2=CC=NC(=C12)OCC)C)C(=O)OCCC#N)OC>>C(#N)C1=CC(=C(C=C1)C1C(=C(NC2=CC=NC(=C12)OCC)C)C(=O)O)OC | 5 |
OC(C)(C)C1=CC=C2C=3C(=CC=C(C3NC2=C1)C(=O)N)B1OC(C(O1)(C)C)(C)C.BrC=1C(=C(C=CC1)N1C(N2C(=CC1=O)C=C(C=C2)OC)=O)C>O.C1CCCO1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>OC(C)(C)C1=CC=C2C=3C(=CC=C(C3NC2... | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)=N.BrC1=CC2=C(N=C(S2)C2=CC=C(C=C2)OC)C=C1>C1(=CC=CC=C1)C.[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.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=8C=CC=CC8>C(C1=CC=CC=C1)(C1=CC... | 3 |
C1(CC1)CN1C(=C(C2=CC=C(C=C12)OCC)F)C1=CC=C(C=C1)[N+](=O)[O-]>>C1(CC1)CN1C(=C(C2=CC=C(C=C12)OCC)F)C1=CC=C(C=C1)N | 5 |
CC1(C(NC(N1)=O)=O)C1=CC=CC=C1.COC(CC=1C=C(C(=CC1)OC)C1=C(C=C(C=C1)C(F)(F)F)CO)=O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>COC(CC=1C=C(C(=CC1)OC)C1=C(C=C(C=C1)C(F)(F)F)CN1C(NC(C1=O)(C1=CC=CC=C1)C)=O)=O | 3 |
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