smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Cl[C:2]1[CH:7]=[CH:6][N:5]=[C:4]([O:8][CH3:9])[CH:3]=1.[C:10]1([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[C:11](B(O)O)=[CH:12][CH:13]=[CH:14][CH:15]=1.C1(P(C2CCCCC2)C2C=CC=CC=2C2C(OC)=CC=CC=2OC)CCCCC1.[O-]P([O-])([O-])=O.[K+].[K+].[K+].O>O.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)=... | 1 |
C(C1=CC=CC=C1)NC1CCN(CC1)C1CC1>CO[H].[HH].[Pd]>C1(CC1)N1CCC(CC1)N | 3 |
O=C1C2=C(C=NN1COCC[Si](C)(C)C)N(C=C2C(F)(F)F)C(C(=O)OCC)(C)[2H]>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>OCC(C)([2H])N1C=C(C2=C1C=NN(C2=O)COCC[Si](C)(C)C)C(F)(F)F | 3 |
[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][N:9]=2)[CH:4]=[CH:3][CH:2]=1.[CH3:11][Si]([N-][Si](C)(C)C)(C)C.[Na+].Br[CH2:22][CH2:23][C:24]([O:26][CH3:27])=[O:25]>C1COCC1>[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][N:9]=2)[C:4]([CH2:11][CH2:22][CH2:23][C:24]([O:26][CH3:27])=[O:25])=[CH:3][CH:2]=1 | 1 |
C(C)(C)(C)OC(NC1=CC(=CC=C1)N(C1CCN(CC1)C)C)=O>C(C)(=O)Cl>Cl.Cl.Cl.CN1CCC(CC1)N(C)C1=CC(=CC=C1)N | 3 |
CS(=O)(=O)OCC=1C=NC(=C(C1)F)OC1=CC(=C(C=C1)F)F>>FC=1C=C(OC2=C(C=C(C=N2)CC#N)F)C=CC1F | 5 |
BrCCBr.Cl[Si](C)(C)C.I[CH:11]1[CH2:20][CH2:19][C:14]2([O:18][CH2:17][CH2:16][O:15]2)[CH2:13][CH2:12]1.[F:21][C:22]1[C:27](I)=[N:26][CH:25]=[CH:24][N:23]=1>CC(N(C)C)=O.[Zn].[Cu]I>[F:21][C:22]1[C:27]([CH:11]2[CH2:20][CH2:19][C:14]3([O:18][CH2:17][CH2:16][O:15]3)[CH2:13][CH2:12]2)=[N:26][CH:25]=[CH:24][N:23]=1 | 1 |
ClC(C(=O)N=C=O)(Cl)Cl.C(C)OC(=O)C=1COC(CC1N)C1=CC=CC2=CC=CC(=C12)Cl>>ClC=1C=CC=C2C=CC=C(C12)C1CC=2NC(NC(C2CO1)=O)=O | 5 |
BrC=1C=C(C=NC1)C1(CC1)C#N>>CC1(OB(OC1(C)C)C=1C=C(C=NC1)C1(CC1)C#N)C | 5 |
[CH3:1][C:2]1=[C:3]([CH2:22][C:23]([OH:25])=[O:24])[C:4]2[CH:5]=[C:6]([F:21])[CH:7]=[CH:8][C:9]=2/[C:10]/1=[CH:11]\[C:12]1[CH:13]=[CH:14][C:15]([S+:18]([O-:20])[CH3:19])=[CH:16][CH:17]=1.[OH-].[Ca+2:27].[OH-]>C(O)C>[Ca:27].[CH3:1][C:2]1=[C:3]([CH2:22][C:23]([OH:25])=[O:24])[C:4]2[CH:5]=[C:6]([F:21])[CH:7]=[CH:8][C:9]=2... | 1 |
ONC(OC(C)(C)C)=O.C(C#C)Br>>C(C#C)ONC(OC(C)(C)C)=O | 5 |
C(C1=CC=CC=C1)N1C(CCC1=O)C(C(=O)NCCCCCCNC(OC(C)(C)C)=O)=O>ClCCl.O1CCOCC1.Cl>[Cl-].C(C1=CC=CC=C1)N1C(CCC1=O)C(C(=O)NC1CC[NH2+]CC1)=O | 3 |
ClC1=C(C=C2C(=C(C(NC2=C1)=O)C(=O)OCC)CCl)OC>>ClC1=NC2=CC(=C(C=C2C(=C1C(=O)OCC)CCl)OC)Cl | 5 |
ICC(=O)N.FC1=C(C=CC=C1)C1=C(N(C(C2=CC=C(C=C12)O)=O)CC(C)C)CNC(OC(C)(C)C)=O>N(C)(C)C=O.C1CCC2=NCCCN2CC1>NC(COC=1C=C2C(=C(N(C(C2=CC1)=O)CC(C)C)CNC(OC(C)(C)C)=O)C1=C(C=CC=C1)F)=O | 3 |
BrCC(=O)C=1C=C2C=CC=NC2=CC1.ClC1=CC=C(N=N1)N=CN(C)C>>ClC=1C=CC=2N(N1)C(=CN2)C(=O)C=2C=C1C=CC=NC1=CC2 | 5 |
CI.CC.O[C@@H]1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CCC2C1)[C@@H](CCC(=O)N1CCN(CC1)CCO)C)C)C>C(Cl)(Cl)(Cl)[H]>[I-].O[C@@H]1CC[C@@]2(C3CC[C@@]4([C@H](CCC4C3CCC2C1)[C@@H](CCC(=O)N1CC[N+](CC1)(C)CCO)C)C)C | 3 |
C[O:2][C:3]1[C:9]2[CH:10]=[CH:11][CH:12]=[CH:13][C:8]=2[N:7]([C:14]([NH2:16])=[O:15])[C:6]2[CH:17]=[CH:18][CH:19]=[CH:20][C:5]=2[CH:4]=1>Cl>[CH:19]1[CH:18]=[CH:17][C:6]2[N:7]([C:14]([NH2:16])=[O:15])[C:8]3[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=3[C:3](=[O:2])[CH2:4][C:5]=2[CH:20]=1 | 2 |
[Cl:1][C:2]1[S:3][C:4]([C:10]([O:12][CH2:13][CH3:14])=[O:11])=[C:5]([C:7](Cl)=[O:8])[N:6]=1.N1C(C)=CC=CC=1C.[C:23]([NH:26][NH2:27])(=[O:25])[CH3:24]>C(Cl)Cl>[C:23]([NH:26][NH:27][C:7]([C:5]1[N:6]=[C:2]([Cl:1])[S:3][C:4]=1[C:10]([O:12][CH2:13][CH3:14])=[O:11])=[O:8])(=[O:25])[CH3:24] | 2 |
[N+](=O)([O-])C=1C=CC(=NC1)Cl.C(C)(C)(C)OC(N(C1CNCCC1)C)=O>>CN(C(OC(C)(C)C)=O)C1CN(CCC1)C1=NC=C(C=C1)[N+](=O)[O-] | 5 |
[CH:1]1([C:4]2[N:5]=[CH:6][C:7]([O:10][C@H:11]3[CH2:19][N:14]4[CH2:15][CH2:16][NH:17][CH2:18][C@@H:13]4[CH2:12]3)=[N:8][CH:9]=2)[CH2:3][CH2:2]1.C(N(CC)CC)C.[F:27][C:28]([F:40])([F:39])[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=1[S:35](Cl)(=[O:37])=[O:36]>ClCCl>[CH:1]1([C:4]2[N:5]=[CH:6][C:7]([O:10][C@H:11]3[CH2:19][N:... | 1 |
C(OCC1CSC2N(C(=O)C2NC(=O)CC2N=C(C3C=CC=CC=3O)SC=2)C=1C(O)=O)(=O)C.C1(C([O:47][C:48]([C:50]2[N:51]3[CH:54]([S:55][CH2:56][C:57]=2[CH2:58][O:59][C:60](=[O:62])[CH3:61])[CH:53]([NH:63][C:64](=[O:79])[CH2:65][C:66]2[N:67]=[C:68]([C:71]4[C:76]([OH:77])=[CH:75][CH:74]=[CH:73][C:72]=4[OH:78])[S:69][CH:70]=2)[C:52]3=[O:80])=[O... | 1 |
CN1N=CC(=C1)C1=CC2=C(N=CC(=C2C=O)[N+](=O)[O-])N1S(=O)(=O)C1=CC=CC=C1>CC#N.BrBr.ClCCl>BrC1=C(N(C=2N=CC(=C(C21)C=O)[N+](=O)[O-])S(=O)(=O)C2=CC=CC=C2)C=2C=NN(C2)C | 3 |
[CH3:1][C:2]1[C:3]([CH:23]=[C:24]([CH3:26])[CH3:25])=[C:4]([CH:20]=[CH:21][CH:22]=1)[C:5]([NH:7][C:8]1([C:17]([OH:19])=[O:18])[CH2:16][C:15]2[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=2)[CH2:9]1)=[O:6]>C(O)(=O)C.[Pd]>[CH2:23]([C:3]1[C:2]([CH3:1])=[CH:22][CH:21]=[CH:20][C:4]=1[C:5]([NH:7][C:8]1([C:17]([OH:19])=[O:18])[CH2:9]... | 1 |
C(C)(C)(C)OC(=O)N(C1C=2C=CC(=NC2CCC1)C(=O)OCC)CCC1=C(C=CC=C1)O.ClCC1=CC=C(C=C1)CCC1=CC=C(C=C1)C(F)(F)F>CC#N.C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)OC(=O)N(C1C=2C=CC(=NC2CCC1)C(=O)OCC)CCC1=C(C=CC=C1)OCC1=CC=C(C=C1)CCC1=CC=C(C=C1)C(F)(F)F | 3 |
[Cl:1][C:2]1[CH:28]=[CH:27][C:5]([CH2:6][N:7]2[C:12](=[N:13][C:14]3[CH:19]=[CH:18][C:17]([O:20][CH:21]([CH3:23])[CH3:22])=[C:16]([Cl:24])[CH:15]=3)[NH:11][C:10](=[O:25])[NH:9][C:8]2=[O:26])=[CH:4][CH:3]=1.Br[CH2:30][C@@H:31]1[CH2:35][O:34][C:33]([CH3:37])([CH3:36])[O:32]1.CC(C)([O-])C.[K+].CN(C=O)C>O>[Cl:1][C:2]1[CH:3]... | 2 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH:12]=[C:11]([C:14]2[C:19]([NH2:20])=[N:18][CH:17]=[C:16](Br)[N:15]=2)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[C:22]([C:24]1[CH:25]=[N:26][C:27]([NH:42][CH2:43][C:44]2[CH:49]=[CH:48][C:47](B3OC(C)(C)C(C)(C)O3)=[CH:46][CH:45]=2)=[C:28]([CH:41]=1)[C:29]([NH:31][C@H:32]([C:34]1[C... | 2 |
[CH2:1]=O.[CH2:3]([NH2:10])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.[CH3:11][CH:12](C)[C:13](=[O:15])C.Cl.C(N([CH:24]([CH3:26])[CH3:25])C(C)C)C.[OH-].[K+]>C(O)C.O>[CH2:3]([N:10]1[CH2:11][CH2:12][C:13](=[O:15])[C:24]([CH3:25])([CH3:26])[CH2:1]1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1 | 2 |
FC(C(=O)OCC)(SC=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=CC=CC=C2)F>CC#N.O.C(C)(=O)OCC.I(=O)(=O)(=O)[O-].[Na+].[Ru](Cl)(Cl)Cl>FC(C(=O)OCC)(S(=O)(=O)C=1N=C2N(N1)[C@@H](C[C@@H]2F)C2=CC=CC=C2)F | 3 |
C(C1=CC=C(C=C1)OC)(=O)Cl.NC1=CC=C(COC=2C=C3CCC(CC3=CC2)CN(C)C)C=C1>c1ccncc1.C(C)(=O)OCC>CN(C)CC1CC2=CC=C(C=C2CC1)OCC1=CC=C(C=C1)NC(C1=CC=C(C=C1)OC)=O | 3 |
[C:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1)(=[O:3])[CH3:2].[Br:10][C:11]1[CH:18]=[CH:17][C:14]([CH:15]=O)=[CH:13][CH:12]=1.[OH-].[K+]>CCO.O>[Br:10][C:11]1[CH:18]=[CH:17][C:14](/[CH:15]=[CH:2]/[C:1]([C:4]2[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=2)=[O:3])=[CH:13][CH:12]=1 | 2 |
[F:1][C:2]([F:36])([F:35])[CH2:3][O:4][C:5]1[CH:10]=[CH:9][C:8]([S:11]C(C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=[C:7]([C:31]([F:34])([F:33])[F:32])[CH:6]=1.FC(F)(F)C(O)=O.C([SiH](CC)CC)C.[OH-].[Na+].Cl.C(=O)([O-])O.[Na+]>ClCCl.O>[F:36][C:2]([F:1])([F:35])[CH2:3][O:4][C:5]1[CH:10]=[CH:9][C:8]([SH:11])=[C:7]([C:31]([F:32])... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[C:19]3[C:14](=[CH:15][C:16]([O:23][C@@H:24]4[CH2:28][CH2:27][O:26][CH2:25]4)=[C:17]([N+:20]([O-])=O)[CH:18]=3)[N:13]=[CH:12][N:11]=2)[CH:5]=[CH:6][C:7]=1[F:8].C(O)C.O>[Fe].C(O)(=O)C>[NH2:20][C:17]1[CH:18]=[C:19]2[C:14](=[CH:15][C:16]=1[O:23][C@@H:24]1[CH2:28][CH2:27][O:26][CH2:25]... | 1 |
C(C=C)N.C(C1=CC=CC=C1)OC(=O)Cl>O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC>C1(=CC=CC=C1)COC(=O)NCC=C | 3 |
BrC1=CC(=C(OCC2=C(C=CC=C2C)N2N=NN(C2=O)C)C=C1)C>CS(=O)C.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(=C(OCC2=C(C=CC=C2C)N2N=NN(C2=O)C)C=C1)C)C | 3 |
BrCC(=O)OC(C)(C)C.NC1=C(C=CC=C1)O>CC#N.[I-].[Na+].CN(C)C1=CC=CC2=C1C(=CC=C2)N(C)C>C(C)(C)(C)OC(CN(C1=C(C=CC=C1)O)CC(=O)OC(C)(C)C)=O | 3 |
[CH3:1][N:2]1[C:10]2[CH:9]=[C:8]([N:11]3[CH2:16][CH2:15][N:14]([C:17]4[CH:22]=[CH:21][C:20]([C:23]([F:26])([F:25])[F:24])=[CH:19][N:18]=4)[CH2:13][C:12]3=[O:27])[CH:7]=[CH:6][C:5]=2[C:4]2[CH2:28][N:29](C(OC(C)(C)C)=O)[CH2:30][CH2:31][C:3]1=2.C1(N)C(F)=C(F)C(F)=C(N)C=1F.[ClH:51].Cl>>[ClH:51].[ClH:51].[CH3:1][N:2]1[C:10]... | 1 |
[CH2:1]([NH:4][C:5]1[CH:6]=[CH:7][C:8]2[N:9]([C:11](Br)=[CH:12][N:13]=2)[N:10]=1)[CH:2]=[CH2:3].[CH2:15]([NH:18][C:19]([C:21]1[CH:26]=[CH:25][C:24](B(O)O)=[CH:23][CH:22]=1)=[O:20])[CH:16]=[CH2:17].C(O)CCC.C(=O)([O-])[O-].[Na+].[Na+]>O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd... | 1 |
[C:1]([C:3]1[CH:36]=[CH:35][C:6]2[NH:7][C:8]([C:10]([C:23]3[C:31]([O:32][CH3:33])=[CH:30][C:29]([CH3:34])=[C:28]4[C:24]=3[CH:25]=[CH:26][NH:27]4)([O:15][CH:16]([F:22])[C:17]([O:19]CC)=[O:18])[C:11]([F:14])([F:13])[F:12])=[N:9][C:5]=2[CH:4]=1)#[N:2].[Li+].[OH-]>C1COCC1.O.CO>[C:1]([C:3]1[CH:36]=[CH:35][C:6]2[NH:7][C:8]([... | 1 |
FC1=C(C=CC(=C1)F)N1N=C(C=2C[C@@H]3[C@H](C12)C3)C(=O)O.COC1=CC=C(C=N1)C(C)(C)N>>O(C)C1=CC=C(C=N1)C(C)(C)NC(=O)C=1C=2C[C@@H]3[C@H](C2N(N1)C1=C(C=C(C=C1)F)F)C3 | 5 |
ClC1=CC=C(C=N1)S(=O)(=O)Cl.C(C)(C)NCC(=O)NCC1=NC=NC(=C1)C1=CC=C(C=C1)C(F)(F)F>>ClC1=CC=C(C=N1)S(=O)(=O)N(CC(=O)NCC1=NC=NC(=C1)C1=CC=C(C=C1)C(F)(F)F)C(C)C | 5 |
[CH3:1][NH2:2].[F:3][C:4]1[N:9]=[CH:8][C:7]([CH2:10]Br)=[CH:6][CH:5]=1>CC#N>[F:3][C:4]1[N:9]=[CH:8][C:7]([CH2:10][NH:2][CH3:1])=[CH:6][CH:5]=1 | 1 |
OCC1CCN(CC1)C1=CC=C(C=N1)C(=O)OCC1=CC=CC=C1>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.[O-]S(=O)(=S)[O-].[Na+].[Na+]>C(=O)C1CCN(CC1)C1=CC=C(C=N1)C(=O)OCC1=CC=CC=C1 | 3 |
BrC1=CC(=C(C(=O)O)C=C1)C>>BrC1=CC(=C(C(=O)Cl)C=C1)C | 5 |
C(C)(C)(C)OC(=O)N1CCC(=CC1)B1OC(C(O1)(C)C)(C)C.BrC1=CN2C(C=C(C=C2C=C1)C1=CC(=C(C=C1)OC)OC)=O>>COC=1C=C(C=CC1OC)C=1C=C2C=CC(=CN2C(C1)=O)C1=CCN(CC1)C(=O)OC(C)(C)C | 5 |
C(C)(C)(C)[Si](OCCC=1N=C(OC1C)C1=CC=C(OCC2=NC=CC=C2)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1>>CC1=C(N=C(O1)C1=CC=C(C=C1)OCC1=NC=CC=C1)CCO | 5 |
NC(=S)N.NC=1C(=C(C(=O)OC)C=CC1Cl)NCCCO.N(=C=S)C=1C(=NC(=CC1)OC)C>C1CCCO1>ClC1=CC=C(C=2N(C(=NC21)NC=2C(=NC(=CC2)OC)C)CCCO)C(=O)OC | 3 |
C(C)(C)(C)OC(NCC1CCNCC1)=O.O1CC(C1)=O>ClCCl.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>O1CC(C1)N1CCC(CC1)CNC(OC(C)(C)C)=O | 3 |
[C:1]([O:5]C)(=[O:4])[CH2:2][SH:3].C[O-].[Na+].Cl[C:11]1[N:15]([CH:16]2[CH2:21][CH2:20][CH2:19][CH2:18][CH2:17]2)[C:14]([C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)=[N:13][C:12]=1[CH:28]=O.[OH-].[Na+]>CO.C1COCC1>[CH:16]1([N:15]2[C:11]3[S:3][C:2]([C:1]([OH:5])=[O:4])=[CH:28][C:12]=3[N:13]=[C:14]2[C:22]2[CH:23]=[CH:24... | 2 |
Br[C:2]1[S:6][C:5]2[CH:7]=[C:8](Br)[S:9][C:4]=2[CH:3]=1.[C:11]([Si:15]([CH3:43])([CH3:42])[O:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][C:23]1[S:27][C:26]([C:28]2[S:29][C:30](B3OC(C)(C)C(C)(C)O3)=[CH:31][CH:32]=2)=[CH:25][CH:24]=1)([CH3:14])([CH3:13])[CH3:12].[C:44](=[O:47])([O-])[O-].[K+].[K+]>C1COCC1.O.C1C=C... | 1 |
Cl[C:2]1[N:19]=[N:18][C:5]2[CH2:6][CH2:7][N:8]3[C:16]4[CH:15]=[CH:14][CH:13]=[C:12]([F:17])[C:11]=4[CH:10]=[C:9]3[C:4]=2[CH:3]=1.[F:20][C:21]1[CH:26]=[CH:25][C:24]([C:27]2[O:28][C:29]3[CH:39]=[C:38]([N:40]([CH3:45])[S:41]([CH3:44])(=[O:43])=[O:42])[C:37](B(O)O)=[CH:36][C:30]=3[C:31]=2[C:32](=[O:35])[NH:33][CH3:34])=[CH... | 1 |
BrCC(=O)OC(C)(C)C.ClC1=CC=C(C=O)C=C1>O.C1CCCO1.C([O-])([O-])=O.[K+].[K+].S([O-])(O)=O.[Na+]>C(C)(C)(C)OC(\C=C\C1=CC=C(C=C1)Cl)=O | 3 |
[C:1]([C:3]1[CH:4]=[CH:5][C:6]([NH:13][CH:14]2[CH:18]([C:19]3[CH:24]=[CH:23][C:22]([O:25][C:26]([F:29])([F:28])[F:27])=[CH:21][CH:20]=3)[CH2:17][N:16]([C:30]([O:32][C:33]([CH3:36])([CH3:35])[CH3:34])=[O:31])[CH2:15]2)=[C:7]2[C:12]=1[N:11]=[CH:10][N:9]=[CH:8]2)#[N:2].[OH-:37].[Na+].OO>CS(C)=O>[C:1]([C:3]1[CH:4]=[CH:5][C... | 2 |
[CH2:1]([N:5]([CH2:13][CH2:14][CH2:15][CH3:16])[C:6]1[C:10]([Cl:11])=[C:9]([CH3:12])[NH:8][N:7]=1)[CH2:2][CH2:3][CH3:4].F[C:18]1[CH:28]=[CH:27][C:21]([C:22]([O:24][CH2:25][CH3:26])=[O:23])=[CH:20][C:19]=1[C:29]([N:31]1[CH2:40][CH2:39][C:38]2[C:33](=[CH:34][CH:35]=[CH:36][CH:37]=2)[CH2:32]1)=[O:30]>>[Cl:11][C:10]1[C:6](... | 1 |
N[CH:2]1[CH2:7][CH2:6][N:5]([CH2:8][C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[CH2:4][CH2:3]1.[BH3-][C:16]#[N:17].[Na+].[CH3:19]C(O)=O.C=O.C(Cl)[Cl:26]>CO>[ClH:26].[ClH:26].[CH2:8]([N:5]1[CH2:6][CH2:7][CH:2]([N:17]([CH3:16])[CH3:19])[CH2:3][CH2:4]1)[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1 | 1 |
N[C@H](CN1N=C(C=C1)C1=CC(=C(C#N)C=C1)Cl)C.OC(C(C)C)C1=CC(=NO1)C(=O)O>>ClC=1C=C(C=CC1C#N)C1=NN(C=C1)C[C@H](C)NC(=O)C1=NOC(=C1)C(C(C)C)O | 5 |
F[C:2](F)(F)[C:3]([OH:5])=O.[NH2:8][C:9]1[C:14]([C:15]([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=2[O:23][CH3:24])=[O:16])=[CH:13][N:12]=[C:11]([NH:25][CH:26]2[CH2:31][CH2:30][NH:29][CH2:28][CH2:27]2)[N:10]=1.[C:32](O)(=O)[CH:33](C)[CH3:34]>>[NH2:8][C:9]1[C:14]([C:15](=[O:16])[C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][C:18... | 1 |
Cl.OC1CNC1.FC1=C(C=CC(=C1)I)NC1=C2C=NNC2=CC=C1C(=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>FC1=C(C=CC(=C1)I)NC1=C2C=NNC2=CC=C1C(=O)N1CC(C1)O | 3 |
[CH3:1][N:2]([C:10]1[CH:18]=[C:17]2[C:13]([C:14]([CH:27]=[CH:28][C:29]3[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=3)=[N:15][N:16]2COCC[Si](C)(C)C)=[CH:12][CH:11]=1)[C:3]1[CH:8]=[CH:7][CH:6]=[C:5]([NH2:9])[CH:4]=1.CCCC[N+](CCCC)(CCCC)CCCC.[F-].C1COCC1.C(N)CN>>[CH3:1][N:2]([C:10]1[CH:18]=[C:17]2[C:13]([C:14]([CH:27]=[CH:28][C... | 1 |
N1=CN=CN=C1.BrC1=CC=C(C=C1)CC(CC(=O)OCC)=O>CCO[H].Cl.CC[O-].[Na+]>BrC1=CC=C(C=C1)C=1C(C(=CNC1)C(=O)OCC)=O | 3 |
CI.C(C)(C)(C)OC(=O)N1C(C(CC1)O)C(=O)O>>COC(=O)C1N(CCC1O)C(=O)OC(C)(C)C | 5 |
[C:1]([O:5][C:6]([N:8]([CH2:22][C:23]1[N:28]2[CH:29]=[CH:30][N:31]=[C:27]2[CH:26]=[CH:25][CH:24]=1)[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][NH:14][S:15]([C:18]([F:21])([F:20])[F:19])(=[O:17])=[O:16])=[O:7])([CH3:4])([CH3:3])[CH3:2].[Cl:32][C:33]([Cl:38])([Cl:37])[C:34](Cl)=[O:35].C(=O)([O-])O.[Na+]>CN(C)C1C=CN=CC=1.C(Cl... | 1 |
[CH:1]1([C@@H:7]([NH:31]C(=O)OC(C)(C)C)[C:8](=[O:30])[NH:9][C:10]2[CH:11]=[C:12]3[C:28](=[O:29])[NH:27][N:26]=[CH:25][C:14]4=[C:15]([C:19]5[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=5)[NH:16][C:17]([CH:18]=2)=[C:13]34)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[C:39]([OH:45])([C:41]([F:44])([F:43])[F:42])=[O:40].C(Cl)Cl>CO.C(OCC)... | 1 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]([C:13]#[N:14])=[C:9]([F:12])[CH:10]=2)[CH:5]=[CH:4][N:3]=1.[Cl:15][C:16]1[C:17]([O:31][CH2:32][CH:33]([CH3:35])[CH3:34])=[N:18][CH:19]=[C:20](B2OC(C)(C)C(C)(C)O2)[CH:21]=1.C([O-])([O-])=O.[Cs+].[Cs+]>O1CCOCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC... | 2 |
[CH3:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([N:19]3[CH2:24][CH2:23][NH:22][CH2:21][CH2:20]3)=[N:7][C:8]([C:12]3[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=3[OH:18])=[N:9]2)=[CH:4][CH:3]=1.C(N(CC)CC)C.[OH:32][CH:33]([CH:37]([CH3:39])[CH3:38])[C:34](O)=[O:35].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>C(Cl)Cl>[OH:32][CH... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([N+:13]([O-])=O)[C:5]([OH:12])=[C:6]([CH:11]=1)[C:7]([O:9][CH3:10])=[O:8].C(O)(=O)C.[H][H]>C(OCC)(=O)C.[Pd]>[NH2:13][C:4]1[C:5]([OH:12])=[C:6]([CH:11]=[C:2]([F:1])[CH:3]=1)[C:7]([O:9][CH3:10])=[O:8] | 1 |
OC1C(=O)NN=C(CCC2C=CC=CC=2)C=1.C([O:24][C:25]1[N:26]=[N:27][C:28]([C:39]#[C:40][C:41]2[CH:46]=[CH:45][C:44]([CH3:47])=[C:43]([F:48])[CH:42]=2)=[CH:29][C:30]=1[O:31]CC1C=CC=CC=1)C1C=CC=CC=1.C(OCC)(=O)C>CO>[F:48][C:43]1[CH:42]=[C:41]([CH2:40][CH2:39][C:28]2[CH:29]=[C:30]([OH:31])[C:25](=[O:24])[NH:26][N:27]=2)[CH:46]=[CH... | 1 |
ClC1=C(C=C(C=C1)CC(N)C1CCOCC1)OCCCOC>O1CCOCC1.C(=O)O>ClC1=C(C=C(C=C1)CC(C1CCOCC1)NC=O)OCCCOC | 3 |
[CH3:1][C:2]([CH3:12])=[CH:3][N:4]1[CH:8]=[CH:7][C:6]([C:9]([OH:11])=O)=[N:5]1.[NH2:13][C@@H:14]([CH3:31])[CH2:15][N:16]1[CH:20]=[CH:19][C:18]([C:21]2[CH:28]=[C:27]([F:29])[C:24]([C:25]#[N:26])=[C:23]([Cl:30])[CH:22]=2)=[N:17]1>C(Cl)Cl>[Cl:30][C:23]1[CH:22]=[C:21]([C:18]2[CH:19]=[CH:20][N:16]([CH2:15][C@@H:14]([NH:13][... | 1 |
ClC(C(=O)OCC)=O.ClC1=CC=C(C=C1)S(=O)(=O)C(C1=CC=C(C=N1)CN)C1=C(C=CC(=C1)F)F>>ClC1=CC=C(C=C1)S(=O)(=O)C(C1=CC=C(C=N1)CNC(C(=O)OCC)=O)C1=C(C=CC(=C1)F)F | 5 |
C1(=CC=CC=C1)C1CCNCC1>C(=O)(C(F)(F)F)OC(=O)C(F)(F)F>FC(C(=O)N1CCC(CC1)C1=CC=CC=C1)(F)F | 3 |
C(N1C=CN=C1)([N:3]1C=CN=C1)=O.[F:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=1[C:20]1[CH:28]=[N:27][CH:26]=[C:25]([NH:29][C:30]2[CH:35]=[CH:34][C:33]([I:36])=[CH:32][C:31]=2[F:37])[C:21]=1[C:22]([OH:24])=O.C([O-])(=O)C.[NH4+]>CS(C)=O>[F:37][C:31]1[CH:32]=[C:33]([I:36])[CH:34]=[CH:35][C:30]=1[NH:29][C:25]1[CH:26]=[N:... | 1 |
[N+:1]([C:4]1[CH:14]=[CH:13][CH:12]=[C:6]2[C:7]([NH:9][C:10](=[O:11])[C:5]=12)=[O:8])([O-:3])=[O:2].[OH-:15].[Na+].Cl>O>[N+:1]([C:4]1[CH:14]=[CH:13][CH:12]=[C:6]([C:7]([NH2:9])=[O:8])[C:5]=1[C:10]([OH:15])=[O:11])([O-:3])=[O:2] | 1 |
C(C)C=1C=CC=C2C(C(NC12)=O)=O.ClC1=CC=C(CC2=NC3=C(C=CC=C3C(=C2O)C(=O)O)C2=CC=CC=C2)C=C1.C(C)(=O)OCC(CC1=CC=C(C=C1)Cl)=O.ClC1=CC=C(CC2=NC3=C(C=CC=C3C(=C2O)C(=O)O)CC)C=C1>>C1(=CC=CC=C1)C=1C=CC=C2C(C(NC12)=O)=O | 3 |
C[Si](C)(C)C#C.BrC1=CC2=C(N=C(S2)NC(=O)NCC)C=C1>N(C)(C)C=O.CO[H].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>C[Si](C)(C)C#CC1=CC2=C(N=C(S2)NC(=O)NCC)C=C1 | 3 |
[OH-].[Na+].O.C([O:6][C:7]([C:9]1([C:19]2[CH:24]=[CH:23][C:22]([Br:25])=[CH:21][N:20]=2)[CH2:18][CH2:17][C:12]2([O:16][CH2:15][CH2:14][O:13]2)[CH2:11][CH2:10]1)=[O:8])C>CO.O1CCCC1>[Br:25][C:22]1[CH:23]=[CH:24][C:19]([C:9]2([C:7]([OH:8])=[O:6])[CH2:10][CH2:11][C:12]3([O:16][CH2:15][CH2:14][O:13]3)[CH2:17][CH2:18]2)=[N:2... | 1 |
COCCO.O[C@H]1[C@@H]([C@H](NC=2C=3N(C=CC12)C=C(N3)C)C3=CC=CC=C3)O>O=S(=O)(O)C>O[C@@H]1[C@H](NC=2C=3N(C=CC2[C@@H]1OCCOC)C=C(N3)C)C3=CC=CC=C3.O[C@@H]1[C@H](NC=2C=3N(C=CC2[C@H]1OCCOC)C=C(N3)C)C3=CC=CC=C3 | 3 |
Cl.NC(C(=O)OC)CSCC1=CC=CC=C1>O.C1(=CC=NC=C1)N(C)C.ClCCl.[N-]=[N+]=[N-].[Na+].FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>N(=[N+]=[N-])C(C(=O)OC)CSCC1=CC=CC=C1 | 3 |
[N+](=O)([O-])[O-].[NH4+].C(C)(C)C1=CC=C(C=C1)OC>>BrC1=C(C=CC(=C1)C(C)C)OC | 5 |
OCC=1C=C(C=CC1)C=1C=CC=2N(C1)C=C(N2)C(=O)OCC>>OCC=1C=C(C=CC1)C=1C=CC=2N(C1)C=C(N2)C(=O)O | 5 |
C(C)(C)(C)C1=NN2C(N=C(C(=C2C2=CC=C(C=C2)C)C(C(=O)OC)CCC)C)=C1C1=CC=C(C=C1)C>>C(C)(C)(C)C1=NN2C(N=C(C(=C2C2=CC=C(C=C2)C)C(C(=O)O)CCC)C)=C1C1=CC=C(C=C1)C | 5 |
CN1N=CC(=C1C)[N+](=O)[O-]>CO[H].Cl.[Pd]>Cl.CN1N=CC(=C1C)N | 3 |
[CH3:1][C:2]1[CH:3]=[C:4]([CH:8]2[CH2:11][C:10]3([CH2:16][CH2:15][N:14]([C:17](OC4C=CC([N+]([O-])=O)=CC=4)=[O:18])[CH2:13][CH2:12]3)[CH2:9]2)[CH:5]=[CH:6][CH:7]=1.[C:29]1([C:35]2[N:40]=[N:39][C:38]([NH2:41])=[N:37][N:36]=2)[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1.C(O)(C(F)(F)F)=O.CC#N>C(O)=O>[CH3:7][C:6]1[CH:5]=[C:4]([C... | 2 |
BrC1=C(C=C(C(=C1)F)[N+](=O)[O-])F.Cl.Cl.O1CCC(CC1)N1CCC(CC1)N>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>BrC=1C(=CC(=C(C1)NC1CCN(CC1)C1CCOCC1)[N+](=O)[O-])F | 3 |
[OH:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[C:8](=[O:12])[CH2:7][CH2:6][CH2:5]2.Br[CH2:14][CH:15]1[CH2:17][CH2:16]1.C([O-])([O-])=O.[K+].[K+]>C(#N)C.CCOC(C)=O>[CH:15]1([CH2:14][O:1][C:2]2[CH:3]=[C:4]3[C:9](=[CH:10][CH:11]=2)[C:8](=[O:12])[CH2:7][CH2:6][CH2:5]3)[CH2:17][CH2:16]1 | 1 |
C(C)OC(=O)C1(CCNCC1)C1CCCCC1.C(C)(C)(C)OC(=O)N[C@@H](C(=O)O)CC1=CC=C(C=C1)OC>N(C)(C)C=O.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C)(C)(C)OC(=O)N[C@@H](C(=O)N1CCC(CC1)(C(=O)OCC)C1CCCCC1)CC1=CC=C(C=C1)OC | 3 |
C(C)(C)(C)OC(=O)N1CC2=C(NC=3C=CC=CC23)CC1>Cl.O1CCOCC1.C(O)([O-])=O.[Na+]>C1NCCC=2NC=3C=CC=CC3C21 | 3 |
BrC1=CC(=CC(=C1)OC(F)(F)F)OC.ClC1(C(=O)N(C)OC)CC=NC(=C1)Cl>O.C1CCCO1.C(C)(C)(C)[Li].CCCCC>ClC1=CC(=NC(=C1)Cl)C(=O)C1=CC(=CC(=C1)OC(F)(F)F)OC | 3 |
[Br:1][C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[CH2:4][N:5]([CH3:13])[C:6](=[O:12])[NH:7]2.[H-].[Na+].[F:16][C:17]1[CH:18]=[C:19]([CH:22]=[CH:23][CH:24]=1)[CH2:20]Br>>[Br:1][C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[CH2:4][N:5]([CH3:13])[C:6](=[O:12])[N:7]2[CH2:20][C:19]1[CH:22]=[CH:23][CH:24]=[C:17]([F:16])[CH:18]=1 | 1 |
C(C)OC(\C(=C\C1=CC=C(C=C1)C#CC=1C=C(C2=C(C(=C(C3(CC3)O2)C)C)C1)C1CC1)\C)=O>>C1(CC1)C1=CC(=CC=2C(=C(C3(CC3)OC21)C)C)C#CC2=CC=C(C=C2)/C=C(/C(=O)O)\C | 5 |
[H-].[Na+].[C:3]([O:9][CH2:10][CH3:11])(=[O:8])[CH2:4][C:5]([O-:7])=[O:6].Br[C:13]1[C:18]([F:19])=[CH:17][CH:16]=[CH:15][C:14]=1[F:20].Cl.CO[C:24](C)(C)[CH3:25]>O.O1CCOCC1>[F:20][C:14]1[CH:15]=[CH:16][CH:17]=[C:18]([F:19])[C:13]=1[CH:4]([C:5]([O:7][CH2:24][CH3:25])=[O:6])[C:3]([O:9][CH2:10][CH3:11])=[O:8] | 1 |
COC(=O)N[C@@H](C(C)C)C(=O)O.BrC1=CC=C(C=C1)C=1N=C(NC1)[C@H]1NCC(=C1)C1CC1>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>COC(N[C@@H](C(C)C)C(=O)N1[C@@H](C=C(C1)C1CC1)C=1NC=C(N1)C1=CC=C(C=C1)Br)=O | 3 |
C(#N)C1CN(CC1)C(=O)OC(C)(C)C>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].CCCCCC.ClC(=O)OCC>C(#N)C1(CN(CC1)C(=O)OC(C)(C)C)C(=O)OCC | 3 |
[Cl-:1].[C@H:2]1([CH2:15][NH+:16]([CH3:18])[CH3:17])[C:14]2[N:6]([N:7]=[C:8]3[C:13]=2[CH:12]=[CH:11][CH:10]=[CH:9]3)[CH2:5][CH2:4][O:3]1.[Cl-].[C@@H:20]1([C@H]([NH2+]C)C)C2N(N=C3C=2C=CC=C3)CCO1>>[Cl-:1].[C@@H:2]1([C@H:15]([NH+:16]([CH3:18])[CH3:17])[CH3:20])[C:14]2[N:6]([N:7]=[C:8]3[C:13]=2[CH:12]=[CH:11][CH:10]=[CH:9]... | 2 |
[OH-].[Na+].[F:3][C:4]1[CH:35]=[CH:34][C:7]([CH2:8][N:9]2[C:17]3[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=3)[C:11]3[CH2:18][C:19]([CH3:33])([C:29]([O:31]C)=[O:30])[N:20]([C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[CH2:21][C:10]2=3)=[CH:6][CH:5]=1>O.CO.C1COCC1>[C:25]([O:24][C:22]([N:20]1[C:19]([CH3:33])([C:29](... | 2 |
C1(=CC=CC=C1)[C@@H](C)N[C@@H]1[C@H](CCCC1)OC=1C=C2COC(C2=CC1)=O>ClS(Cl)=O.CCO[H]>ClCC1=C(C(=O)OCC)C=CC(=C1)O[C@@H]1[C@H](CCCC1)N[C@H](C)C1=CC=CC=C1 | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC1=CC=C(C[C@H]2C[C@@H](CN2)O)C=C1>O.C([O-])([O-])=O.[K+].[K+].CC(=O)C>ClC1=CC=C(C[C@@H]2N(C[C@H](C2)O)C(=O)OC(C)(C)C)C=C1 | 3 |
C(OC(=O)[N:7]([CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=1OCOC)[CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([CH2:15][CH:16]=O)[CH:10]=1)(C)(C)C.[ClH:30].[NH2:31][CH2:32][CH:33]([C:35]1[C:43]2[S:42][C:41](=[O:44])[NH:40][C:39]=2[C:38]([OH:45])=[CH:37][CH:36]=1)[OH:34].C([BH3-])#N.[Na+].N.C[OH:52]>C(O)(=O)C>[ClH:3... | 1 |
OC1=C(C(=CC(=C1OC)OC)C)CCCCCCCCCCCCCCCCCCCCCC(=O)OC>C1CCCO1.S(O)(O)(=O)=O.[H-].[Al+3].[Li+].[H-].[H-].[H-]>OCCCCCCCCCCCCCCCCCCCCCCC1=C(C=C(C(=C1O)OC)OC)C | 3 |
C(C=C)(=O)Cl.Cl.CN1C(C(=C(C2=CC=CC=C12)NC1CCNCC1)C#N)=O>ClCCl.C(C)(C)N(C(C)C)CC>C(C=C)(=O)N1CCC(CC1)NC1=C(C(N(C2=CC=CC=C12)C)=O)C#N | 3 |
CC1=CC=C(O1)S(=O)(=O)Cl.COC1=NC=C(C=C1N)C#CC=1C(=NC=NC1N1CCOCC1)C>ClCCl.c1ccncc1>COC1=NC=C(C=C1NS(=O)(=O)C=1OC(=CC1)C)C#CC=1C(=NC=NC1N1CCOCC1)C | 3 |
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