smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C1=CC=CC=C1)(=O)NN.C(C)OC1=NC2=C(N(C(C1)=O)CC(=O)N(C1=CC=CC=C1)C(C)C)C=CC=C2>ClCCl.C(C)(=O)O>C(C)(C)N(C(CN1C2=C(N3C(=NN=C3CC1=O)C1=CC=CC=C1)C=CC=C2)=O)C2=CC=CC=C2 | 3 |
[NH2:1][C:2]1[C:17]([N+:18]([O-])=O)=[CH:16][C:5]([C:6]([O:8][CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[O:7])=[C:4]([O:21][CH:22]2[CH2:26][CH2:25][O:24][CH2:23]2)[CH:3]=1.C1COCC1>[Pt].CO>[NH2:1][C:2]1[C:17]([NH2:18])=[CH:16][C:5]([C:6]([O:8][CH2:9][C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=2)=[O:7])=[C:4... | 1 |
ClCC(=O)NCCC1=CC=C(C=C1)CC>>Cl.ClCC1=NCCC2=CC=C(C=C12)CC | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[C:4]([Cl:9])[C:3]=1Br.[CH3:11][O:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][C:14]=1B(O)O.C(=O)([O-])[O-].[K+].[K+].CC1C=CC(S(OCC2CC3C(C4C=CC=CC=4)=CC=CC=3O2)(=O)=O)=CC=1>CC1C=CC=CC=1[P](C1C=CC=CC=1C)([Pd](Cl)(Cl)[P](C1=C(C)C=CC=C1)(C1C=CC=CC=1C)C1C=CC=CC=1C)C1C=CC=CC=1C>[CH3:11][O:... | 2 |
Cl[C:2]1[N:11]=[C:10]([NH:12][CH2:13][C:14]2[CH:19]=[CH:18][C:17]([NH:20][C:21](=[O:29])[C:22]3[CH:27]=[CH:26][C:25]([F:28])=[CH:24][CH:23]=3)=[CH:16][CH:15]=2)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.[CH:30]1([NH2:35])[CH2:34][CH2:33][CH2:32][CH2:31]1>>[CH:30]1([NH:35][C:2]2[N:11]=[C:10]([NH:12][CH2:13][C:14]3... | 2 |
CS(O[C@@H:6]([CH3:54])[CH2:7][O:8][C@H:9]1[C@H:14]([C:15]2[CH:20]=[CH:19][C:18]([O:21][CH2:22][CH2:23][CH2:24][O:25][CH3:26])=[CH:17][CH:16]=2)[C@@H:13]([O:27][CH2:28][C:29]2[CH:30]=[CH:31][C:32]3[O:37][CH2:36][CH2:35][N:34]([CH2:38][CH2:39][CH2:40][O:41][CH3:42])[C:33]=3[CH:43]=2)[CH2:12][N:11]([C:44]([O:46][CH2:47][C... | 2 |
[Si](C)(C)(C(C)(C)C)OC(C)(C)C1=CC=C(C=N1)N1CC=2C(=NC(=CC2C1=O)C(F)F)C1=C(C=CC=C1)OCC(F)(F)F>C1CCCO1.Cl>FC(C1=CC2=C(C(=N1)C1=C(C=CC=C1)OCC(F)(F)F)CN(C2=O)C=2C=NC(=CC2)C(C)(C)O)F | 3 |
[CH2:1]([O:3][C:4]([C:6]1([CH2:9][NH:10][CH2:11][C:12]2[CH:17]=[CH:16][C:15]([F:18])=[CH:14][CH:13]=2)[CH2:8][CH2:7]1)=[O:5])[CH3:2].C(O[C:22](=[O:27])[CH2:23][C:24](Cl)=[O:25])C.O.[CH2:29]1[CH2:33]OC[CH2:30]1>>[CH2:1]([O:3][C:4]([C:6]1([CH2:9][N:10]([CH2:11][C:12]2[CH:13]=[CH:14][C:15]([F:18])=[CH:16][CH:17]=2)[C:24](... | 2 |
B1(OCC(CO1)(C)C)B2OCC(CO2)(C)C.BrC1=CC=C(C=C1)P(C)(C)=O>O1CCOCC1.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(COB(OC1)C1=CC=C(C=C1)P(C)(C)=O)C | 4 |
ClC(=O)OCC1=CC=CC=C1.O1CCOC12CCC(CCC2)=O.C(C1=CC=CC=C1)OC(=O)NC1(CCC2(OCCO2)CCC1)C(=O)O.C(C1=CC=CC=C1)OC(=O)NC1(CCC(CCC1)=O)C(=O)O>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+]>NC1(CCC2(OCCO2)CCC1)C(=O)O | 3 |
[C:1]([O:5][C:6](=[O:44])[NH:7][CH2:8][C:9]1[CH:14]=[C:13]([NH:15][CH:16]([C:32]2[CH:37]=[C:36]([O:38][CH3:39])[C:35]([O:40][CH3:41])=[CH:34][C:33]=2[F:42])[C:17]2[NH:21][C:20](=[O:22])[N:19]([C:23]3[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=3[N+:29]([O-])=O)[N:18]=2)[CH:12]=[CH:11][C:10]=1[Br:43])([CH3:4])([CH3:3])[CH3:2]>[... | 1 |
[CH3:1][S:2][C:3]1[C:4]2[N:5]([C:9]([C:12]3[CH:21]=[CH:20][C:15]([C:16]([O:18]C)=[O:17])=[CH:14][CH:13]=3)=[CH:10][N:11]=2)[CH:6]=[CH:7][N:8]=1.[Li+].[OH-].Cl>C1COCC1.CO>[CH3:1][S:2][C:3]1[C:4]2[N:5]([C:9]([C:12]3[CH:21]=[CH:20][C:15]([C:16]([OH:18])=[O:17])=[CH:14][CH:13]=3)=[CH:10][N:11]=2)[CH:6]=[CH:7][N:8]=1 | 2 |
P([O:13][CH2:14][CH2:15][N:16]([CH2:20][CH2:21][CH2:22][O:23][C:24]1[CH:33]=[C:32]2[C:27]([C:28]([NH:34][C:35]3[CH:39]=[C:38]([CH2:40][C:41]([NH:43][C:44]4[CH:49]=[CH:48][CH:47]=[C:46]([F:50])[C:45]=4[F:51])=[O:42])[NH:37][N:36]=3)=[N:29][CH:30]=[N:31]2)=[CH:26][C:25]=1[O:52][CH3:53])[CH:17]([CH3:19])[CH3:18])(OC(C)(C)... | 2 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]2[O:10][CH2:9][C:8](=[O:11])[NH:7][C:6]=2[CH:12]=1.Br[CH2:14][C@H:15]([CH3:25])[CH2:16][O:17][Si:18]([C:21]([CH3:24])([CH3:23])[CH3:22])([CH3:20])[CH3:19].C([O-])([O-])=O.[Cs+].[Cs+]>CCCCCCC.CCOC(C)=O>[Si:18]([O:17][CH2:16][C@@H:15]([CH3:25])[CH2:14][N:7]1[C:6]2[CH:12]=[C:2]([F:1])[CH:3]=[C... | 1 |
BrC1=CC(=C(C=O)C=C1)OCC.FC1(CC1)CN[C@@H](CC=1C(=C(N)C=CC1)C)C>O.Cl.C([O-])([O-])=O.[K+].[K+].C(C)(=O)O>BrC1=CC(=C(C=C1)[C@H]1N([C@@H](CC2=C(C(=CC=C12)N)C)C)CC1(CC1)F)OCC | 3 |
ClS(=O)(=O)N=C=O.C(C)(=O)C1=CN(C=C1)C>N(C)(C)C=O.ClCCl>C(C)(=O)C=1C=C(N(C1)C)C#N | 3 |
[H-].[H-].[H-].[H-].[Li+].[Al+3].C[O:8][C:9]([C:11]1[CH:12]=[C:13]2[C:17](=[CH:18][CH:19]=1)[N:16]([S:20]([C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)(=[O:22])=[O:21])[CH2:15][CH2:14]2)=O>C1COCC1>[C:23]1([S:20]([N:16]2[C:17]3[C:13](=[CH:12][C:11]([CH2:9][OH:8])=[CH:19][CH:18]=3)[CH2:14][CH2:15]2)(=[O:21])=[O:22])[CH... | 1 |
Br[C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([O:8][CH3:9])[N:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].[C:16]([O:20][CH3:21])(=[O:19])[CH:17]=[CH2:18]>O1CCOCC1.CCOCC>[CH3:9][O:8][C:4]1[N:3]=[C:2]([CH:18]=[CH:17][C:16]([O:20][CH3:21])=[O:19])[CH:7]=[CH:6][CH:5]=1 | 2 |
[CH2:1]([N:8]1[CH2:13][CH2:12][C:11]([C:15]2[CH:22]=[CH:21][C:18]([CH:19]=O)=[C:17]([O:23][CH3:24])[CH:16]=2)([OH:14])[CH2:10][CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:25][S:26]([CH2:28][S:29]([CH3:31])=O)=[O:27].[OH-].C([N+](C)(C)C)C1C=CC=CC=1>O1CCCC1.CO>[CH2:1]([N:8]1[CH2:13][CH2:12][C:11]([C:15]2[CH:22]... | 1 |
NC=1SC=NN1.ClC=1C=C(C(=NC1Cl)OC)C1=NC=CC2=CC(=CC=C12)S(=O)(=O)OC1=C(C(=C(C(=C1F)F)F)F)F>C(=O)([O-])[O-].[Cs+].[Cs+]>ClC=1C=C(C(=NC1Cl)OC)C1=NC=CC2=CC(=CC=C12)S(=O)(=O)NC=1SC=NN1 | 3 |
CC1=NC=C(C(=C1C)[N+](=O)[O-])F>ClCCl.[OH-].[Na+].P(=O)(Cl)(Cl)Cl>CC1=[N+](C=C(C(=C1C)Cl)F)[O-] | 3 |
[OH:1][N:2]1[C:6](=[O:7])[CH2:5][CH2:4][C:3]1=[O:8].[O:9]=[C:10]1[CH2:13][CH:12]([C:14](O)=[O:15])[CH2:11]1.C1CCC(N=C=NC2CCCCC2)CC1>CCOC(C)=O>[O:9]=[C:10]1[CH2:13][CH:12]([C:14]([O:1][N:2]2[C:6](=[O:7])[CH2:5][CH2:4][C:3]2=[O:8])=[O:15])[CH2:11]1 | 1 |
C(#N)C(=C(C=CN(C)C)C1=CC=C(C=C1)Cl)C(=O)OC>C(C)(=O)O.Br>BrC1=C(C(=O)OC)C(=CC=N1)C1=CC=C(C=C1)Cl | 3 |
C(#N)C1=CC=C(C2=CC=CC=C12)F>CCO[H].Cl.[HH].[Pd]>Cl.FC1=CC=C(C2=CC=CC=C12)CN | 3 |
COC1=CC=C2C(=CN=CC2=C1)C(=O)C1=CC(=C(C(=C1)OC)OC)OC>CC#N.ClCCl.F[B-](F)(F)F.O=[N+]=O>Cl.COC1=CC=C2C(=CN=CC2=C1)C(=O)C1=C(C(=C(C(=C1)OC)OC)OC)[N+](=O)[O-] | 3 |
COC(CC1=CC=C(C=C1)C#CC=1C=C2C(CC(OC2=C(C1)C#C[Si](C)(C)C)(C)C)(C)C)=O>O.C1CCCO1.CO[H].O[Li].O>C(#C)C=1C=C(C=C2C(CC(OC12)(C)C)(C)C)C#CC1=CC=C(C=C1)CC(=O)O | 3 |
CN.N1C=CC2=CC(=CC=C12)C=O>>N1C=CC2=CC(=CC=C12)CNC | 5 |
[C:1]1(=[O:14])[O:11]CC[O:8][C:6](=[O:7])[C:5]2[CH:12]=[CH:13][C:2]1=[CH:3][CH:4]=2>C(O)CO>[C:1]([OH:14])(=[O:11])[C:2]1[CH:13]=[CH:12][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=1 | 1 |
COC(=O)C=1C=C(C=C2C=CNC12)Br>O.C1CCCO1.CO[H].[OH-].[Na+]>BrC=1C=C2C=CNC2=C(C1)C(=O)O | 3 |
ClCC1=NC=C(C=C1F)F.BrC=1C=C(C(=NC1)C)N1C(C=C(C=C1C)O)=O>>BrC=1C=C(C(=NC1)C)N1C(C=C(C=C1C)OCC1=NC=C(C=C1F)F)=O | 5 |
C1(C=CCCC1)=O.ClC1=CC=C(C=O)C=C1>CO[H].C[O-].[Na+]>ClC1=CC=C(C=C1)C(C=1C(CCCC1)=O)O | 3 |
[CH2:1]([C:4]1[CH:9]=[C:8]([C:10](=[S:12])[NH2:11])[CH:7]=[CH:6][N:5]=1)[CH2:2][CH3:3].Br[CH:14](Br)[C:15]([C:17]1[CH:18]=[C:19]([NH:23][S:24]([C:27]([F:30])([F:29])[F:28])(=[O:26])=[O:25])[CH:20]=[CH:21][CH:22]=1)=O>C(O)(=O)C>[F:29][C:27]([F:28])([F:30])[S:24]([NH:23][C:19]1[CH:20]=[CH:21][CH:22]=[C:17]([C:15]2[N:11]=... | 2 |
Br[C:2]1[CH:7]=[CH:6][C:5]([Br:8])=[CH:4][C:3]=1[N+:9]([O-:11])=[O:10].[C:12]([O:20][CH2:21][CH3:22])(=[O:19])[CH2:13][C:14]([O:16][CH2:17][CH3:18])=[O:15]>>[Br:8][C:5]1[CH:6]=[CH:7][C:2]([CH:13]([C:14]([O:16][CH2:17][CH3:18])=[O:15])[C:12]([O:20][CH2:21][CH3:22])=[O:19])=[C:3]([N+:9]([O-:11])=[O:10])[CH:4]=1 | 2 |
[NH2:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]([N+:11]([O-:13])=[O:12])[C:3]=1[C:4]([OH:6])=[O:5].[C:14](OC(=O)C)(=O)[CH3:15]>>[CH3:14][C:15]1[O:5][C:4](=[O:6])[C:3]2[C:7]([N+:11]([O-:13])=[O:12])=[CH:8][CH:9]=[CH:10][C:2]=2[N:1]=1 | 1 |
ClC1=NC(=NC(=N1)C)N(CC1=CC=C(C=C1)OC)CC1=CC=C(C=C1)OC.C(C)(C)(C)OC(=O)N1C[C@@H](N(CC1)[C@H](C)C=1C=C(C(=NC1)F)B(O)O)C>O1CCOCC1.C(C)(=O)[O-].[K+].Cl[Pd]Cl.C(C)(C)(C)P(C1=CC=C(N(C)C)C=C1)C(C)(C)C>COC1=CC=C(CN(C2=NC(=NC(=N2)C)C=2C=C(C=NC2F)[C@@H](C)N2[C@H](CN(CC2)C(=O)OC(C)(C)C)C)CC2=CC=C(C=C2)OC)C=C1 | 3 |
NC1=CC=C2CCC(CC2=C1)C(=O)OC>C=O.Cl.C(#N)[BH3-].[Na+]>CN(C1=CC=C2CCC(CC2=C1)C(=O)OC)C | 3 |
C(CCC)C=1NC=CC1>CS(=O)C.[OH-].[K+].BrCCBr>BrCCN1C(=CC=C1)C=O | 3 |
C(#N)C1=CC=C(C(=O)Cl)C=C1.NCC1=CC=C(C(=O)O)C=C1>C1CCCO1.[OH-].[Na+]>C(#N)C1=CC=C(C(=O)NCC2=CC=C(C(=O)O)C=C2)C=C1 | 3 |
OC1=CC=C(C=C1)B(O)O.ClC1=C(C=CC=C1)C(C)OC(NC1=C(C=NC=C1)Br)=O>O.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(OC)COC>ClC1=C(C=CC=C1)C(C)OC(NC1=C(C=NC=C1)C1=CC=C(C=C1)O)=O | 3 |
C1(CC1)S(=O)(=O)Cl.NCCCN1C2=NC=NC(=C2N=C1SC1=CC2=C(OCO2)C=C1N(C)C)N>ClCCl.CCN(CC)CC>NC1=C2N=C(N(C2=NC=N1)CCCNS(=O)(=O)C1CC1)SC1=CC2=C(OCO2)C=C1N(C)C | 3 |
Cl.C1(=CC=CC=C1)[C@@H]1CNCC1.FC1=C(C=C(C=C1)C1=NC(=NO1)C(=O)O)O>N(C)(C)C=O.O.ON1N=NC2=C1C=CC=C2.CCN=C=NCCCN(C)C>FC1=C(C=C(C=C1)C1=NC(=NO1)C(=O)N1C[C@H](CC1)C1=CC=CC=C1)O | 3 |
ClC1=C(OC2=C1C=CC=C2)CNC.O=C1NC2=C(OC1)C=C(C=N2)/C=C/C(=O)O>>ClC1=C(OC2=C1C=CC=C2)CN(C(\C=C\C2=CC=1OCC(NC1N=C2)=O)=O)C | 5 |
[CH3:1][N:2]1[C:7]([CH3:8])=[CH:6][C:5]([OH:9])=[C:4]([C:10]([O:12]CC)=O)[C:3]1=[O:15].[NH2:16][C:17]1[CH:22]=[N:21][CH:20]=[CH:19][N:18]=1.BrC1C=CC=CC=1>COC(C)(C)C>[N:18]1[CH:19]=[CH:20][N:21]=[CH:22][C:17]=1[NH:16][C:10]([C:4]1[C:3](=[O:15])[N:2]([CH3:1])[C:7]([CH3:8])=[CH:6][C:5]=1[OH:9])=[O:12] | 1 |
[CH3:1][C:2]1([CH3:39])[C:6](=[O:7])[N:5]([C@@H:8]([CH2:17][CH:18]([CH3:20])[CH3:19])[C:9]([NH:11][C@H:12]([CH3:16])[CH2:13][CH2:14][OH:15])=[O:10])[C:4](=[O:21])[N:3]1[CH2:22][C:23]1[CH:28]=[CH:27][C:26]([NH:29][C:30]([NH:32][C:33]2[CH:38]=[CH:37][CH:36]=[CH:35][CH:34]=2)=[O:31])=[CH:25][CH:24]=1.[Br-].[K+].CC(NC1CC(C... | 1 |
C(CCCCC)N=C=O.C(C1=CC=CC=C1)N1CCCC2=CC=C(C=C12)O>>C(CCCCC)NC(OC1=CC=C2CCCN(C2=C1)CC1=CC=CC=C1)=O | 5 |
[CH2:1]([O:8][C:9]([NH:11][C:12]([CH3:17])([C:14]([OH:16])=O)[CH3:13])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.Cl.[Br:40][C:41]1[CH:42]=[C:43]([NH2:48])[C:44]([NH2:47])=[CH:45][CH:46]=1>C(Cl)Cl.O>[NH2:47][C:44]1[CH:45]=[CH:46][C:41]([Br:40])=[CH:42][C:43]=1[NH:48][C:14](=[O:... | 1 |
CC1(OB(OC1(C)C)C=1C=NN(C1)C([2H])([2H])[2H])C.ClC1=CC(=C(C=C1)C1=CN=C(N=N1)N(C1CC(NC(C1)(C)C)(C)C)C)OCOC>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.Nc1ccccc1-c2ccccc2[Pd]Cl.Nc3ccccc3-c4ccccc4[Pd]Cl.CC(C)c5cc(C(C)C)c(-c6cccc(c6)P(C7CCCCC7)C8CCCCC8)c(c5)C(C)C.CC(C)c9cc(C(C)C)c(c(c9)C(C)C)-c%10ccccc%10P(C%11CCCCC%11)C%12CCCCC%1... | 3 |
[Cl:1][C:2]1[C:3]([CH2:31]OS(C)(=O)=O)=[C:4]([C:27]([F:30])([F:29])[F:28])[CH:5]=[C:6]2[C:11]=1[NH:10][C:9](=[O:12])[N:8]([CH2:13][C:14]1[CH:19]=[C:18]([Cl:20])[CH:17]=[CH:16][C:15]=1[S:21]([CH2:24][CH3:25])(=[O:23])=[O:22])[C:7]2=[O:26].[C:37]([O:41][C:42](=[O:54])[NH:43][CH2:44][C:45](=[O:53])[N:46]([CH3:52])[C@@H:47... | 2 |
C(=O)NC=1SC=C(N1)C(C(=O)NC1[C@@H]2N(C(=CCS2)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C1=O)=NOCC(=O)OC(C)(C)C>C(=O)(C(F)(F)F)O.C1(=CC=CC=C1)OC>C(=O)NC=1SC=C(N1)C(C(=O)NC1[C@@H]2N(C(=CCS2)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-])C1=O)=NOCC(=O)O | 3 |
IC1=C(C(=O)OC)C=C(C=C1)C>>CC=1C=C(C(=CC1)C1=CC=CC=C1)C(=O)OC | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[Cl:10])[CH2:5][NH2:6].Cl[C:12]1[C:13]2[C:26]([Cl:27])=[C:25]([CH3:28])[S:24][C:14]=2[N:15]=[C:16]([C:18]2[CH:23]=[N:22][CH:21]=[CH:20][N:19]=2)[N:17]=1>>[N:19]1[CH:20]=[CH:21][N:22]=[CH:23][C:18]=1[C:16]1[N:17]=[C:12]([NH:6][CH2:5][C:4]2[CH:7]=[CH:8][C:9]([Cl:10])=[C:2]([Cl... | 1 |
C(O)=O.[Br:4][C:5]1[CH:14]=[C:13]2[C:8]([C:9](=[O:15])[NH:10][CH:11]=[N:12]2)=[CH:7][C:6]=1[S:16][CH3:17].C[O-].[Na+].Br[CH2:22][C:23](=[O:39])[CH2:24][C@H:25]1[C@H:30]([O:31][CH3:32])[CH2:29][CH2:28][CH2:27][N:26]1[C:33]([O:35][CH2:36][CH:37]=[CH2:38])=[O:34]>CO>[Br:4][C:5]1[CH:14]=[C:13]2[C:8]([C:9](=[O:15])[N:10]([C... | 1 |
Cl.[NH2:2][C:3]1[N:7]([C:8]2[CH:13]=[CH:12][C:11]([O:14][CH3:15])=[CH:10][CH:9]=2)[N:6]=[C:5]([CH3:16])[CH:4]=1.[C:17]([N:20]1[CH2:24][C:23](=O)[N:22]=[CH:21]1)(=[O:19])[CH3:18]>>[C:17]([N:20]1[CH2:24][CH2:23][N:22]=[C:21]1[NH:2][C:3]1[N:7]([C:8]2[CH:9]=[CH:10][C:11]([O:14][CH3:15])=[CH:12][CH:13]=2)[N:6]=[C:5]([CH3:16... | 1 |
C(C1=CC=CC=C1)OC(=O)N1[C@@H](C[C@H](C1)O)CC#N>CCO[H].[HH].[Pd]>C(#N)C[C@H]1NC[C@@H](C1)O | 3 |
C=C[Mg]Br.BrC1=NC=C(C=C1)C(F)(F)F>>C(=C)C1=NC=C(C=C1)C(F)(F)F | 5 |
ClC1=NC=CC=2C(=C(C=CC12)C)N.FC1=NC=CC=C1C1=C2C(=NC=N1)NN=C2>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>N1N=CC=2C1=NC=NC2C=2C(=NC=CC2)NC=2C=1C=CN=C(C1C=CC2C)Cl | 3 |
C(CCC#C)(=O)OC.C(#N)CCC=1C=C2C(=C(C(=NC2=C(C1C1=CC(=CC2=CC=CC=C12)OCOC)F)OC[C@H]1N(CCC1)C)I)NC1C2CN(C1C2)C(=O)OC(C)(C)C>[Cu]I.C1CCCO1.CCN(CC)CC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(#N)CCC=1C=C2C(=C(C(=NC2=C(C1C1=CC(=CC2=... | 3 |
S(Cl)([Cl:3])=O.[Cl:5][C:6]1[C:7]([O:13][C:14]2[CH:25]=[CH:24][C:17]([O:18][CH:19]([CH3:23])[C:20](O)=[O:21])=[CH:16][CH:15]=2)=[N:8][CH:9]=[C:10]([Cl:12])[CH:11]=1.CN(C)C=O>C(Cl)(Cl)Cl>[Cl:5][C:6]1[C:7]([O:13][C:14]2[CH:25]=[CH:24][C:17]([O:18][CH:19]([CH3:23])[C:20]([Cl:3])=[O:21])=[CH:16][CH:15]=2)=[N:8][CH:9]=[C:10... | 1 |
C1=CC=CC1.BrCCCCCCC(=O)OCC>O.C1CCCO1.C[Li]>C(=O)(OCC)C(CC1=C=CC=C1)CCCC | 3 |
CS(=O)(=O)Cl.FC[C@H]1N(C(O[C@@H]1C1=CC=C(C=C1)C1=CC(=NO1)CO)(C)C)C(=O)OC(C)(C)C>>FC[C@H]1N(C(O[C@@H]1C1=CC=C(C=C1)C1=CC(=NO1)COS(=O)(=O)C)(C)C)C(=O)OC(C)(C)C | 5 |
OC1CCC=2C=C(C=NC12)C#N>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>O=C1CCC=2C=C(C=NC12)C#N | 3 |
[Si](C)(C)(C(C)(C)C)OCC=1OC2=C(C1)C=C(C=C2)CN2C(N(C(C1=C2SC(=C1)S(=O)(=O)N(C(OC(C)(C)C)=O)C1(CC1)C)=O)CC=1C=NN(C1)C)=O>ClCCl.C(=O)(C(F)(F)F)O>OCC=1OC2=C(C1)C=C(C=C2)CN2C(N(C(C1=C2SC(=C1)S(=O)(=O)NC1(CC1)C)=O)CC=1C=NN(C1)C)=O | 3 |
FC1=CC=C(C=C1)[N+](=O)[O-].S1C=NC(=C1)CCN>>[N+](=O)([O-])C1=CC=C(NCCC=2N=CSC2)C=C1 | 5 |
[Na].Cl[C:3]1[C:8]([O:9][CH:10]([CH3:12])[CH3:11])=[CH:7][CH:6]=[CH:5][N:4]=1.[CH3:13][OH:14]>>[CH:10]([O:9][C:8]1[C:3]([O:14][CH3:13])=[N:4][CH:5]=[CH:6][CH:7]=1)([CH3:12])[CH3:11] | 1 |
COCCl.C(C)(C)(C)OC(NC(CCOC1OCCCC1)(CO)CO)=O>>C(C)(C)(C)OC(NC(CCOC1OCCCC1)(COCOC)CO)=O | 5 |
C([S:4][CH2:5][CH:6]([CH2:17][CH2:18][CH:19]([OH:23])[CH:20]([CH3:22])[CH3:21])[C:7]([N:9]1[CH2:16][CH2:15][CH2:14][C@H:10]1[C:11]([OH:13])=[O:12])=[O:8])(=O)C.N1CCC[C@H]1C(O)=O>>[SH:4][CH2:5][CH:6]([CH2:17][CH2:18][CH:19]([OH:23])[CH:20]([CH3:21])[CH3:22])[C:7]([N:9]1[CH2:16][CH2:15][CH2:14][C@H:10]1[C:11]([OH:13])=[O... | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([C:7]2[O:11][C:10]([CH:12]=[O:13])=[CH:9][CH:8]=2)[CH:2]=1.[BH4-].[Na+].C(=O)(O)[O-].[Na+]>CO>[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([C:7]2[O:11][C:10]([CH2:12][OH:13])=[CH:9][CH:8]=2)[CH:2]=1 | 1 |
[CH2:1]([C:4]1[C:13]([OH:14])=[C:12]([O:15][CH3:16])[CH:11]=[C:10]2[C:5]=1[C:6]([NH:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)=[N:7][CH:8]=[N:9]2)[CH:2]=[CH2:3].[C:24]([O-])([O-])=O.[K+].[K+].CI>CC(C)=O>[CH2:1]([C:4]1[C:13]([O:14][CH3:24])=[C:12]([O:15][CH3:16])[CH:11]=[C:10]2[C:5]=1[C:6]([NH:17][C:18]1[CH:23]=... | 1 |
BrC1=NC(=CC=C1)Br>>BrC1=[N+](C(=CC=C1)Br)[O-] | 5 |
[Br:1][C:2]1[CH:13]=[CH:12][C:5]([C:6]([NH:8][CH:9]2[CH2:11][CH2:10]2)=O)=[C:4]([CH3:14])[CH:3]=1.S(C)C.C([O-])([O-])=O.[Na+].[Na+]>C1COCC1>[Br:1][C:2]1[CH:13]=[CH:12][C:5]([CH2:6][NH:8][CH:9]2[CH2:10][CH2:11]2)=[C:4]([CH3:14])[CH:3]=1 | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[C:10]([C:12]3[CH:17]=[CH:16][C:15]([CH3:18])=[C:14]([F:19])[CH:13]=3)[CH:11]=1)[O:8][CH:7]([C:20]([F:23])([F:22])[F:21])[C:6]([C:24]([OH:26])=[O:25])=[CH:5]2.[OH-].[Na+:28]>C(O)C>[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[C:10]([C:12]3[CH:17]=[CH:16][C:15]([CH3:18])=[C:14]([F:19])[CH:13]=3)[CH:11... | 1 |
C1CC2=CC=CC=C2C(=O)C3=CC=CC=C31>>C1=CC=CC=2C(C3=C(CCC21)C=CC=C3)=CC(=O)OCC | 5 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([C:7]2[CH:8]=[CH:9][C:10]3[NH:16][C:15](=S)[CH2:14][CH2:13][CH2:12][C:11]=3[CH:18]=2)[CH:2]=1.[F:19][C:20]([F:26])([F:25])[C:21]([NH:23][NH2:24])=O.C1(O)CCCCC1.FC(F)(F)C(O)=O>CS(C)=O>[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([C:7]2[CH:8]=[CH:9][C:10]3[N:16]4[C:21]([C:20]([F:26])([F:25])[F:19])=[N:... | 1 |
C(#N)C1=CC=C(OC=2C(=NN(C2)C2OCCCC2)C=2C=C(C(=O)OC)C=CC2)C=C1>O.C1CCCO1.Cl.[OH-].[Li+]>C(#N)C1=CC=C(OC=2C(=NN(C2)C2OCCCC2)C=2C=C(C(=O)O)C=CC2)C=C1 | 3 |
COC1=CC=C(C#N)C=C1.BrCC1=NOC2=C1C=CC(=C2)O[Si](C)(C)C(C)(C)C>C1CCCO1.C(CCC)[Li].C(C)(C)NC(C)C>COC1=CC=C(C=C1)C(C#N)C | 3 |
C(C)OC(=O)C=1C=NN(C1C)C1=NC=C(C(=C1)C)N>>C(C)OC(=O)C=1C=NN(C1C)C1=NC=C(C(=C1)C)I | 5 |
C(OC([N:8]1[CH:13]2[CH2:14][CH2:15][CH:9]1[CH2:10][C:11]([C:17]1[C:22]([F:23])=[CH:21][CH:20]=[CH:19][N:18]=1)([OH:16])[CH2:12]2)=O)(C)(C)C.[ClH:24]>O1CCOCC1>[ClH:24].[F:23][C:22]1[C:17]([C:11]2([OH:16])[CH2:12][CH:13]3[NH:8][CH:9]([CH2:15][CH2:14]3)[CH2:10]2)=[N:18][CH:19]=[CH:20][CH:21]=1 | 1 |
[N:1]([CH2:4][CH2:5][O:6][CH2:7][CH2:8][O:9][CH2:10][CH2:11][O:12][CH2:13][CH2:14][O:15][C:16]1[CH:21]=[CH:20][C:19]([N+:22]([O-:24])=[O:23])=[CH:18][CH:17]=1)=[N+]=[N-].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O>O1CCCC1>[N+:22]([C:19]1[CH:18]=[CH:17][C:16]([O:15][CH2:14][CH2:13][O:12][CH2:11][CH2:10][O:9][CH2:8][CH2:7][... | 2 |
NC(CO)CO.ClC=1C=C2CCC(OC2=CC1N1C(NC2=C(C1)C(=NC(=C2)C(=O)O)C2CC2)=O)C2=NC=CC=C2F>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>ClC=1C=C2CCC(OC2=CC1N1C(NC2=C(C1)C(=NC(=C2)C(=O)NC(CO)CO)C2CC2)=O)C2=NC=CC=C2F | 3 |
Cl.NCCS.C1(=CC=CC=C1)N1CCN(CC1)CCOC1=C(C=O)C=CC=C1>CCO[H].[OH-].[Na+]>C1(=CC=CC=C1)N1CCN(CC1)CCOC1=C(C=CC=C1)C1SCCN1 | 3 |
C(=O)(OCC1C2=CC=CC=C2C2=CC=CC=C12)Cl.C(C)(C)(C)OC(N[C@@H](C1CCC(CC1)(F)F)C=1N=C2N(C=CC(=N2)[C@@H](C2CC2)N)C1)=O>ClCCl.C(C)(C)N(C(C)C)CC>C1=CC=CC=2C3=CC=CC=C3C(C12)COC(=O)N[C@@H](C1=NC=2N(C=C1)C=C(N2)[C@H](C2CCC(CC2)(F)F)NC(OC(C)(C)C)=O)C2CC2 | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]2[C:16](=[O:17])[N:11]3[CH2:12][CH:13]=[CH:14][CH2:15][N:10]3[CH:9]2[C:18]2[CH:23]=[CH:22][N:21]=[C:20](S(C)(=O)=O)[N:19]=2)=[CH:4][CH:3]=1.[CH3:28][C@H:29]([NH2:36])[C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1>C1(C)C=CC=CC=1>[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:16](=[O:17])[N:11... | 1 |
ClC1=NC(=C2N=CN(C2=N1)C(C)C)Cl.NCCN1C(NC2=C1C=CC=C2)=O>>ClC1=NC(=C2N=CN(C2=N1)C(C)C)NCCN1C(NC2=C1C=CC=C2)=O | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]2[CH:10]=[C:9]([CH2:11][N:12]3[C:16]4=[CH:17][N:18]=[CH:19][CH:20]=[C:15]4[C:14]4([CH2:22][CH2:21]4)[C:13]3=[O:23])[N:8]([CH2:24][CH2:25][CH2:26][S:27]([NH2:30])(=[O:29])=[O:28])[C:5]2=[N:6][CH:7]=1.[C:31](OC(=O)C)(=[O:33])[CH3:32].C(N(C(C)C)C(C)C)C>CN(C)C=O>[Cl:1][C:2]1[CH:3]=[C:4]2[CH:10]=[C:9... | 2 |
[Cl-].COC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.O=C1OCC2=CC(=CC=C12)C=O>>COC=CC=1C=C2COC(C2=CC1)=O | 5 |
[C:1]12([C:11]3[CH:23]=[CH:22][C:14]([O:15][CH2:16][C:17]([O:19]CC)=[O:18])=[C:13]([CH3:24])[CH:12]=3)[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.O.[OH-].[Li+].Cl>O.C1COCC1>[C:1]12([C:11]3[CH:23]=[CH:22][C:14]([O:15][CH2:16][C:17]([OH:19])=[O:18])=[C:13]([CH3:24])[CH:12]=3)[CH2:8][CH:7]3[CH2:9... | 1 |
[CH3:1][C:2]1([CH3:15])[CH2:6][O:5][C:4]([C:7]2[C:8]([CH3:14])=[C:9]([NH2:13])[CH:10]=[CH:11][CH:12]=2)=[N:3]1.C(N(CC)CC)C.[CH3:23][C:24]1[CH:39]=[CH:38][C:37]([CH3:40])=[CH:36][C:25]=1[O:26][CH2:27][CH2:28][CH2:29][C:30]([CH3:35])([CH3:34])[C:31](Cl)=[O:32]>ClCCl>[CH3:1][C:2]1([CH3:15])[CH2:6][O:5][C:4]([C:7]2[C:8]([C... | 1 |
C(C)(C)(C)OC(=O)NC(C(=O)N/C(/C(=O)OCC)=N/O)(C)C>>C(C)(C)(C)OC(=O)NC(C)(C)C1=NC(=NO1)C(=O)OCC | 5 |
BrC=1C=2N(C=C(C1)C1CC1)C=C(N2)C(CCl)=O>N(C)(C)C=O.O.CCO[H].C(=O)[O-].[Na+]>BrC=1C=2N(C=C(C1)C1CC1)C=C(N2)C(CO)=O | 3 |
Br[C:2]1[CH:31]=[CH:30][CH:29]=[CH:28][C:3]=1[O:4][C:5]1[N:10]=[CH:9][C:8]([NH:11][C:12]2[C:21]3[C:16](=[CH:17][CH:18]=[CH:19][CH:20]=3)[C:15]([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=3)=[N:14][N:13]=2)=[CH:7][N:6]=1.[N:32]1[CH:37]=[CH:36][C:35](B(O)O)=[CH:34][CH:33]=1.C(=O)([O-])[O-].[Na+].[Na+].O1CCOCC1>CCOC(C)=O... | 1 |
C(C1=CC=CC=C1)NC(CC(C)=O)=O>>C(C1=CC=CC=C1)NC(CC(CO)=O)=O | 5 |
[CH2:1]([O:8][NH:9][C:10]([NH:12][C:13]([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][N:17]=1)([CH3:15])[CH3:14])=[O:11])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[H-].[Na+].[CH2:24](I)[CH3:25]>CN(C)C=O.[Cl-].[Na+].O>[CH2:1]([O:8][N:9]([CH2:24][CH3:25])[C:10]([NH:12][C:13]([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][N:17]=1)([CH3:15]... | 2 |
ClC1C=C(CS(NC2C(O)=NC(S(CC)(=O)=O)=CN=2)(=O)=O)C=CC=1.[Cl:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=1[CH2:32][S:33]([NH:36][C:37]1[N:38]=[N:39][C:40]([S:45]([CH3:48])(=[O:47])=[O:46])=[CH:41][C:42]=1[O:43]C)(=[O:35])=[O:34].ClC1C=C(CS(NC2C(OC)=NC(S(CC)(=O)=O)=CN=2)(=O)=O)C=CC=1>>[Cl:25][C:26]1[CH:31]=[CH:30][CH:29... | 2 |
CC1=C(C=CC(=C1)F)[N+](=O)[O-]>>FC=1C=CC(=C(CN2CCOCC2)C1)[N+](=O)[O-] | 5 |
C(N1C=CN=C1)(N1C=CN=C1)=O.CC1C=C(C(N2CC3C=NN(C)C=3NC3C=CC=CC2=3)=O)C=CC=1C[NH-].CCN(C(C)C)C(C)C.NCC1C=CC(C(N2CC3C=NN(C)C=3NC3C=CC=CC2=3)=O)=CC=1C.C([O:78][C:79]([N:81]1[CH2:86][CH2:85][N:84]([CH2:87][C:88]2[CH:93]=[C:92]([OH:94])[CH:91]=[C:90]([OH:95])[CH:89]=2)[CH2:83][CH2:82]1)=[O:80])(C)(C)C.CC1C=C(C(N2CC3C=NN(C)C=3... | 2 |
Cl.Cl.N1CCCCC1C1C=CC(C([NH:15][C:16]2[CH:21]=[CH:20][N:19]=[CH:18][CH:17]=2)=O)=CC=1.C(OC([NH:31][CH:32]([C:34]1[C:43]2[C:38](=[CH:39][CH:40]=[CH:41][CH:42]=2)[C:37]([C:44]([OH:46])=[O:45])=[CH:36][CH:35]=1)[CH3:33])=O)(C)(C)C>>[NH2:31][CH:32]([C:34]1[C:43]2[C:38](=[CH:39][CH:40]=[CH:41][CH:42]=2)[C:37]([C:44]([OH:46])... | 2 |
CS.BrC(C)(C(C(C)C)=O)C>O.CO[H].[Na]>CSC(C)(C(C(C)C)=O)C | 3 |
C(C)(C)(C)OC(=O)N1C[C@@H](N(CC1)S(=O)(=O)C1=CC=C(C=C1)C(F)(F)F)C(NCC1=CC(=C(C=C1)OC(F)(F)F)F)=O>>Cl.FC=1C=C(CNC(=O)[C@@H]2N(CCNC2)S(=O)(=O)C2=CC=C(C=C2)C(F)(F)F)C=CC1OC(F)(F)F | 5 |
CO[CH:3](OC)[CH2:4][N:5]([CH3:28])[C:6]([NH:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=1[CH:15]1[CH2:20][CH2:19][N:18]([C:21]([O:23]C(C)(C)C)=O)[CH2:17][CH2:16]1)=[O:7].C(O)(C(F)(F)F)=O.[NH:38]([C:51]([O:53][C:54]([CH3:57])([CH3:56])[CH3:55])=[O:52])[C@@H:39](C(O)=O)[CH2:40][C:41]1[CH:46]=[CH:45][C:44]([Cl:47])=[CH:4... | 1 |
[CH3:1][O:2][CH2:3][CH2:4][N:5]([CH2:7][C:8]1[CH:52]=[CH:51][C:11]([C:12]([NH:14][C:15]2[S:16][C:17]3[C:23]([C:24]4[N:25]=[C:26]([NH:29]C(C5C=CC=CC=5)(C5C=CC=CC=5)C5C=CC=CC=5)[S:27][CH:28]=4)=[CH:22][CH:21]=[C:20]([O:49][CH3:50])[C:18]=3[N:19]=2)=[O:13])=[CH:10][CH:9]=1)[CH3:6].Cl>CO>[NH2:29][C:26]1[S:27][CH:28]=[C:24]... | 1 |
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