smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[NH2:1][CH2:2][CH2:3][S:4]([OH:7])(=[O:6])=[O:5].FC(F)(F)C([N:12]([C:27]1[CH:42]=[CH:41][C:30]([C:31](ON2C(=O)CCC2=O)=[O:32])=[CH:29][CH:28]=1)[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH:21]1[CH2:26][CH2:25][CH2:24][CH2:23][CH2:22]1)=O.[OH-].[Na+].Cl>O.C(O)C.C(N(CC)CC)C>[CH:21]1([CH2:20][CH2:19]... | 1 |
COC(=O)C1=CC=C(C=C1)B(O)O.ClC1=C(C(=O)N2N=C(C3=CC=C(C=C23)C(=O)O)I)C(=CC=C1)C(F)(F)F>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+]>ClC1=C(C(=O)N2N=C(C3=CC=C(C=C23)C(=O)O)C2=CC=C(C=C2)C(=O)OC)C(=CC=C1)C(F)(F)F | 3 |
[NH2:1][C:2]1[C:3]([CH3:8])=[CH:4][CH:5]=[CH:6][CH:7]=1.CO[C:11]1[C:12](=O)[C:13](=[O:17])[C:14]=1[O:15]C.C(N(CC)CC)C.[CH3:26][O:27][C:28]1[CH:29]=[C:30]([CH2:36][C:37]([N:39]2[CH2:44][CH2:43][NH:42][CH:41]([CH:45]([CH3:47])[CH3:46])[CH2:40]2)=[O:38])[CH:31]=[CH:32][C:33]=1[O:34][CH3:35]>CO>[CH3:26][O:27][C:28]1[CH:29]... | 2 |
FC1(CN(CC(C1)CO)C(=O)OC(C)(C)C)F>>FC1(CN(CC(C1)COS(=O)(=O)C1=CC=C(C)C=C1)C(=O)OC(C)(C)C)F | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH2:9][S:10]([NH:13][C:14]2[N:15]=[N:16][C:17]([S:22][CH2:23][CH2:24][CH3:25])=[CH:18][C:19]=2[O:20][CH3:21])(=[O:12])=[O:11])[CH:5]=[C:6]([Cl:8])[CH:7]=1.[CH3:26][O:27]CCCS.C(S)CC>>[Cl:1][C:2]1[CH:3]=[C:4]([CH2:9][S:10]([NH:13][C:14]2[N:15]=[N:16][C:17]([S:22][CH2:23][CH2:24][CH2:25][O:27][CH... | 2 |
C(C)(C)N1CC(N(CC1)C1=CC(=CC=C1)[N+](=O)[O-])=O>>NC=1C=C(C=CC1)N1C(CN(CC1)C(C)C)=O | 5 |
C(CO)Cl.CN(C1=CC=C(C=C1)/C=C/C(=O)C1=CC=C(C=C1)O)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>OCCOC1=CC=C(C=C1)C(\C=C\C1=CC=C(C=C1)N(C)C)=O | 3 |
ClC(=O)OC1=CC=CC=C1>O.C1CCCO1.CCN(CC)CC>O[C@H]1COCC1.ClC1=C2C(=NC=C1OC1=CC(=NC=C1)NC(O[C@H]1COCC1)=O)N=C(N2C)NC2=NN1C(C(N(CC1)C)=O)=C2 | 3 |
C(C)OC=1C=C(C=O)C=C(C1F)OCC.COC1=NC(=NC(=N1)NC1CCNCC1)NCCO>CCO[H].C(C)(=O)O.C(C)(C)N(C(C)C)CC.C(#N)[BH3-].[Na+]>C(C)OC=1C=C(CN2CCC(CC2)NC2=NC(=NC(=N2)OC)NCCO)C=C(C1F)OCC | 3 |
COC1=C(CO)C=CC(=C1)OC>>ClCC1=C(C=C(C=C1)OC)OC | 5 |
C1(CCCC2=CC=CC=C12)=O>O.Cl.[N-]=[N+]=[N-].[Na+]>C1(NCCCC2=C1C=CC=C2)=O | 3 |
BrC1=CC=CC(=N1)C(=O)OCC.C(C)(C)(C)OC(=O)NCC1=C(C=CC=C1)B(O)O>ClCCl.COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)(C)(C)OC(=O)NCC1=C(C=CC=C1)C1=CC=CC(=N1)C(=O)OCC | 3 |
[CH2:1]([O:8][C:9]1[N:10]=[N:11][C:12](Cl)=[CH:13][CH:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.NC(N)=[S:18]>CC(CC)=O>[CH2:1]([O:8][C:9]1[N:10]=[N:11][C:12]([SH:18])=[CH:13][CH:14]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
ClC=1C=CC(=NC1)CCN1CC(N(CC1)C1=CC2=C(C=C1)C=1CN(CCC1O2)C(=O)OC(C)(C)C)=O>>ClC=1C=CC(=NC1)CCN1CC(N(CC1)C1=CC2=C(C=C1)C=1CNCCC1O2)=O | 5 |
[F:1][C:2]1[CH:3]=[C:4]([CH:6]=[CH:7][CH:8]=1)[NH2:5].C([O:11][CH:12]=[C:13]([C:19](OCC)=O)[C:14]([O:16][CH2:17][CH3:18])=[O:15])C>>[F:1][C:2]1[CH:3]=[C:4]2[C:6]([C:12]([OH:11])=[C:13]([C:14]([O:16][CH2:17][CH3:18])=[O:15])[CH:19]=[N:5]2)=[CH:7][CH:8]=1 | 1 |
C([O:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[CH:11]=[CH:12][C:13]([NH:15][C@H:16]([C:27]([O:29]C)=[O:28])[CH2:17][C:18]1[C:26]2[C:21](=[CH:22][CH:23]=[CH:24][CH:25]=2)[NH:20][CH:19]=1)=[O:14])(=O)C.[OH-].[Na+:32]>CO>[OH:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[CH:11]=[CH:12][C:13]([NH:15][C@H:16]([C:27]([O-:29])=[... | 1 |
[Li][P:2]([C:7]([CH3:10])([CH3:9])[CH3:8])[C:3]([CH3:6])([CH3:5])[CH3:4].[Li][As](C(C)(C)C)C(C)(C)C.[Al:21](Cl)([C:26]([CH3:29])([CH3:28])[CH3:27])[C:22]([CH3:25])([CH3:24])[CH3:23]>>[Al:21]([P:2]([C:7]([CH3:10])([CH3:9])[CH3:8])[C:3]([CH3:6])([CH3:5])[CH3:4])([C:26]([CH3:29])([CH3:28])[CH3:27])[C:22]([CH3:25])([CH3:24... | 1 |
C(=S)(Cl)Cl.ClC1=C(N)C(=CC=C1)F>N(C)(C)C=O.ClC1=CC=CC=C1>ClC1=C(C(=CC=C1)F)N=C=S | 3 |
ClC1=NC=C(C=N1)F.COC(=O)[C@@]1([C@@H]([C@H]1C1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C)C1=CC=CC=C1)F>>COC(=O)[C@]1([C@@H]([C@H]1C1=CC=CC=C1)C1=CC=C(C=C1)C1=NC=C(C=N1)F)F | 5 |
[CH3:1][C:2]1[CH2:7][CH2:6][CH2:5][C:4]([CH3:9])([CH3:8])[C:3]=1/[CH:10]=[CH:11]/[C:12](/[CH3:40])=[CH:13]/[CH:14]=[CH:15]/[C:16](/[CH3:39])=[CH:17]/[CH:18]=[CH:19]/[CH:20]=[C:21](\[CH3:38])/[CH:22]=[CH:23]/[CH:24]=[C:25](\[CH3:37])/[CH:26]=[CH:27]/[C:28]1[C:33]([CH3:35])([CH3:34])[CH2:32][CH2:31][CH2:30][C:29]=1[CH3:3... | 1 |
FC=1C=C(C=CC1)SC1=CC(=NN1C=1C(=NC=CC1)F)C(=O)OCC>>FC=1C=C(C=CC1)SC1=CC(=NN1C=1C(=NC=CC1)F)CO | 5 |
FC(S(=O)(=O)OC=1C=C(C=CC1)C1=CC=C(C=C1)[C@H]1N(C([C@@H]1CC[C@H](O)C1=CC=C(C=C1)F)=O)C1=CC=CC=C1)(F)F>>FC1=CC=C(C=C1)[C@H](CC[C@H]1C(N([C@@H]1C1=CC=C(C=C1)C1=CC(=CC=C1)B1OC(C(O1)(C)C)(C)C)C1=CC=CC=C1)=O)O | 5 |
BrCC#C.NC(CN1CCC(CC1)CNC(C1=C(C=C(C=C1)NC=1C=2N(C=CN1)C(=CN2)C2=C(C(=C(C=C2)C=2C(=NNC2)C)F)F)CC)=O)=O>ClCCl.C(C)(C)N(C(C)C)CC>NC(CN1CCC(CC1)CNC(C1=C(C=C(C=C1)NC=1C=2N(C=CN1)C(=CN2)C2=C(C(=C(C=C2)C=2C(=NN(C2)CC#N)C)F)F)CC)=O)=O | 3 |
ClC=1C=CC2=C(OC3(CCN(CC3)C(C3=CC(=C(C=C3)OC(C)C)C)=O)C=3N2C(=CC3)C=O)C1>>ClC=1C=CC2=C(OC3(CCN(CC3)C(C3=CC(=C(C=C3)OC(C)C)C)=O)C=3N2C(=CC3)C(=O)O)C1 | 5 |
Cl[S:2]([C:5]1[CH:14]=[CH:13][C:12]2[NH:11][C:10](=[O:15])[C:9]3[NH:16][CH:17]=[C:18]([C:19]([OH:21])=[O:20])[C:8]=3[C:7]=2[CH:6]=1)(=[O:4])=[O:3].Cl.[CH3:23][NH:24][CH3:25]>>[CH3:23][N:24]([CH3:25])[S:2]([C:5]1[CH:14]=[CH:13][C:12]2[NH:11][C:10](=[O:15])[C:9]3[NH:16][CH:17]=[C:18]([C:19]([OH:21])=[O:20])[C:8]=3[C:7]=2... | 1 |
I[C:2]1[CH:12]=[CH:11][C:5]([C:6]([O:8]CC)=[O:7])=[CH:4][CH:3]=1.[CH3:13][CH:14]1[O:18][C:17](=[O:19])[NH:16][CH2:15]1.C(=O)([O-])[O-].[K+].[K+].CNCCNC>[Cu]I.O.C1(C)C=CC=CC=1>[CH3:13][CH:14]1[O:18][C:17](=[O:19])[N:16]([C:2]2[CH:3]=[CH:4][C:5]([C:6]([OH:8])=[O:7])=[CH:11][CH:12]=2)[CH2:15]1 | 1 |
[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12](Br)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([Li])CCC.CON(C)[C:24](=[O:37])[C:25]1[CH:30]=[CH:29][CH:28]=[C:27]([O:31][CH3:32])[C:26]=1[O:33][CH2:34][O:35][CH3:36]>O1CCCC1>[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:24]([C:25]2[CH:30]=[CH:29][CH:28]=[C:27]([O:... | 2 |
[CH2:1]([O:3][C:4]1[C:5]2[C:6](=[O:31])[N:7]([C:18]3[CH:23]=[CH:22][C:21]([CH2:24][C:25]([O:27][CH2:28][CH3:29])=[O:26])=[CH:20][C:19]=3[F:30])[CH2:8][C:9]=2[C:10]([OH:17])=[C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=12)[CH3:2].Cl[C:33]([F:38])([F:37])C([O-])=O.[Na+].C(=O)([O-])[O-].[Na+].[Na+]>CN(C=O)C>[F:37][CH:33]([... | 1 |
ClC=1C=CC(=NC1)C(=O)O.ClC1=C(CNC(N(C)[C@H](CO)CCCN2C(C3=CC=CC=C3C2=O)=O)=O)C=CC=C1F>C1(=CC=CC=C1)C.C(C)(C)N(C(C)C)CC.C1=CC=C(C=C1)OP(=O)(N=[N+]=[N-])OC2=CC=CC=C2>ClC=1C=CC(=NC1)NC(OC[C@H](CCCN1C(C2=CC=CC=C2C1=O)=O)N(C(=O)NCC1=C(C(=CC=C1)F)Cl)C)=O | 3 |
N1CCC1.C(Cl)[C@@H]1CO1.ClC=1C=CC(=C(C1)C1=C(C=NN1)NC(=O)C=1C=NN2C1N=CC=C2)OC>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>N1(CCC1)CC(CN1N=C(C(=C1)NC(=O)C=1C=NN2C1N=CC=C2)C2=C(C=CC(=C2)Cl)OC)O | 3 |
[Si](C)(C)(C(C)(C)C)OCC=1N=C(SC1)C1(CCC(CC1)C(=O)OC(C)(C)C)O>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>OC1(CCC(CC1)C(=O)OC(C)(C)C)C=1SC=C(N1)CO | 3 |
BrC=1C=C2CCN(C2=CC1)C(=O)C1(CN(CC1)C(=O)OC(C)(C)C)F.C(C1=CC=CC=C1)N1N=CC=C1B1OC(C(O1)(C)C)(C)C>O.O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)N1N=CC=C1C=1C=C2CCN(C2=CC1)C(=O)C1(CN... | 3 |
COC1=CC=C(CN2C(C3=C4C(C=CC=C24)=C(C=C3)C=O)=O)C=C1>CO[H].[Na+].[BH4-]>OCC=1C=CC=2C(N(C3=CC=CC1C23)CC2=CC=C(C=C2)OC)=O | 3 |
N(=[N+]=[N-])C[C@H]1[C@H](N(C2=C(O1)C=CC(=C2)NC(OC(C)(C)C)=O)S(=O)(=O)C=2C(=NN(C2)C(F)F)C)C>CO[H].[HH].C(C)(=O)OCC.[Pd]>NC[C@H]1[C@H](N(C2=C(O1)C=CC(=C2)NC(OC(C)(C)C)=O)S(=O)(=O)C=2C(=NN(C2)C(F)F)C)C | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]([NH:10][C:11]([C@H:13]2[CH2:17][CH2:16][CH2:15][N:14]2[C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])=S)[CH3:9])=[CH:4][CH:3]=1.[C:25]([NH:28][NH2:29])(=O)[CH3:26]>C(#N)C.C([O-])(=O)C.[Hg+2].C([O-])(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]([N:10]2[C:25]([CH3:26])=[N:... | 1 |
Br[C@H:2]([CH2:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)[C:3]([OH:5])=[O:4].[C:13]([O-:16])(=[S:15])[CH3:14].[K+]>CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)C.[Cl-].C(OCC)(=O)C>[C:13]([S:15][C@@H:2]([CH2:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)[C:3]([OH:5])=[O:4])(=[O:16])[CH3:14] | 1 |
C([O:8][C:9]1[CH:10]=[C:11]([C:20](=[O:26])[CH:21](OCC)O)[C:12]2[O:17][CH2:16][C:15](=[O:18])[NH:14][C:13]=2[CH:19]=1)C1C=CC=CC=1.[CH3:27][O:28][C:29]1[CH:34]=[CH:33][C:32]([C:35]2[N:39]=[C:38]([CH3:40])[N:37]([CH2:41][CH2:42][C:43]([NH2:46])([CH3:45])[CH3:44])[N:36]=2)=[CH:31][CH:30]=1>>[OH:8][C:9]1[CH:10]=[C:11]([CH:... | 2 |
[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6](Cl)=[O:7])=[CH:4][CH:3]=1.[CH3:11][NH:12][CH3:13]>C(Cl)Cl>[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([N:12]([CH3:13])[CH3:11])=[O:7])=[CH:4][CH:3]=1 | 2 |
[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][C:3]=1[S:11](Cl)(=O)=O>Cl.O.C(O)(=O)C>[Br:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][C:3]=1[SH:11] | 1 |
C(C)B(CC)CC.ClC=1C=C(C=C2C=C(C(OC12)C(F)(F)F)C(=O)OCC)I>>ClC=1C=C(C=C2C=C(C(OC12)C(F)(F)F)C(=O)OCC)CC | 5 |
CC=1NC=CN1>>CN1C(=NC=C1)C(=O)OCC | 5 |
CC1(CNCCC1=O)C>>CC1(CN(CCC1=O)S(=O)(=O)C1=CC=C(C)C=C1)C | 5 |
C(CC(=O)C)(=O)OC.C1(CCCC1)C(COC1=CC(=C(C=C1)C(C#N)(C)C)F)=O>>C1(CCCC1)C1(OC(CC(C1)=O)=O)COC1=CC(=C(C=C1)C(C#N)(C)C)F | 5 |
ClC=1N=CN(C1)C1=C(C=C(C=C1)NC1=NN2C([C@H](CC(CC2)=C)C2=CC=C(C=C2)F)=N1)OC>>ClC=1N=CN(C1)C1=C(C=C(C=C1)NC1=NN2C([C@H](CC(CC2)=O)C2=CC=C(C=C2)F)=N1)OC | 5 |
C(C)(C)(C)[Si](OC(C(F)(F)F)(C(F)(F)F)C1=CC=C(CN2CCN(CC2)C(=O)C2=CC(=C(C=C2)NC(=O)NC2CCS(CC2)=O)F)C=C1)(C)C>>FC1=C(C=CC(=C1)C(=O)N1CCN(CC1)CC1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)NC1CCS(CC1)=O | 5 |
CN1N=CC(=C1)C1=CC=C2C=CN(C2=C1)C(=O)OC(C)(C)C>O.ClCCl.BrN1C(CCC1=O)=O>BrC1=CN(C2=CC(=CC=C12)C=1C=NN(C1)C)C(=O)OC(C)(C)C | 3 |
[Cl:1][CH2:2][CH2:3][NH:4][C:5]([C:7]1[C:11]2[CH:12]=[CH:13][CH:14]=[CH:15][C:10]=2[S:9][N:8]=1)=[O:6].[F:16][C:17]1[CH:30]=[CH:29][C:20]([C:21]([N:23]2[CH2:28][CH2:27][CH2:26][CH2:25][CH2:24]2)=[O:22])=[CH:19][CH:18]=1.C(=O)([O-])[O-].[Na+].[Na+]>CN1CCCC1=O>[OH2:6].[ClH:1].[F:16][C:17]1[CH:18]=[CH:19][C:20]([C:21]([N:... | 1 |
Cl.C1(=CC=CC=C1)C(=O)N1CCNCC1.BrC1=CC(=C(C=C1)OC(F)(F)F)[N+](=O)[O-]>C1(=CC=CC=C1)C.CS(=O)C.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].C(=O)([O-])[O-].[Cs+].[Cs+].CC1=CC=C(C=C1)P(C2=CC=C(C=C2)C)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)P(C7=CC=C... | 3 |
c1cnc[nH]1.BrC1=CC=C(C=C1)C1=CC=CC=C1>[Cu]I.COCCOC.C(=O)([O-])[O-].[Cs+].[Cs+].C[N+](C)(C)[O-]>C1(=CC=CC=C1)C1=CC=C(C=C1)N1C=NC=C1 | 3 |
C(C1=CC=CC=C1)NCC(=O)O.C(C=C)N(C(=O)OCC)C(C=O)C>C1(=CC=CC=C1)C.O>C(C1=CC=CC=C1)N1C2C(N(CC2CC1)C(=O)OCC)C | 3 |
C1COCCN1.ClC=1C=C(C=CC1)C=1N=C(SC1C(=O)N)N1C=NC2=C1C=C(C=C2)OCC2OC2>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC=1C=C(C=CC1)C=1N=C(SC1C(=O)N)N1C=NC2=C1C=C(C=C2)OCC(CN2CCN(CC2)C)O | 3 |
[Br:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([CH2:14][CH3:15])=[N:7][N:8]2C(=O)C)=[CH:4][CH:3]=1.[OH-].[Na+]>CO.O>[Br:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([CH2:14][CH3:15])=[N:7][NH:8]2)=[CH:4][CH:3]=1 | 2 |
[C:1]([O:5][C:6]([N:8]1[CH2:12][CH2:11][CH2:10][CH:9]1[C:13]([OH:15])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].N1C=CC=CC=1.C(Cl)(=O)C(Cl)=O.[Br:28][C:29]1[CH:35]=[CH:34][C:32]([NH2:33])=[C:31]([C:36]([F:39])([F:38])[F:37])[CH:30]=1>C(OCC)C.C(Cl)Cl>[C:1]([O:5][C:6]([N:8]1[CH2:12][CH2:11][CH2:10][CH:9]1[C:13](=[O:15])[NH:33][C... | 1 |
C(C)(=O)[O-].C(C)(=O)[O-].C(C)(=O)[O-].ClC1=CC=C(C=C1)C1=CC(=C(C=C1)CC)[Pb+3].COCC1(OC(C(CC1=O)=O)(C)C)C>>ClC1=CC=C(C=C1)C1=CC(=C(C=C1)CC)C1C(C(OC(C1=O)(C)C)(C)COC)=O | 5 |
NC1=C(C=NN1C1=C(C=C(C=C1F)C(F)(F)F)Cl)C(=O)OCC>S(O)(O)(=O)=O>NC1=CC=NN1C1=C(C=C(C=C1F)C(F)(F)F)Cl | 3 |
C[Al](C)C.[CH2:5]([N:7]([CH2:15][CH3:16])[C:8]1[CH:13]=[CH:12][C:11]([NH2:14])=[CH:10][CH:9]=1)[CH3:6].C([O:19][C:20](=O)[CH:21]([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)[C:22]1[CH:27]=[CH:26][N:25]=[CH:24][CH:23]=1)C>C1(C)C=CC=CC=1.ClCCCl>[CH2:15]([N:7]([CH2:5][CH3:6])[C:8]1[CH:13]=[CH:12][C:11]([NH:14][C:20](=[... | 1 |
Br[C:2]1[CH:3]=[CH:4][C:5]([C:8]([OH:10])=[O:9])=[N:6][CH:7]=1.[CH2:11](C([Sn])=C(CCCC)CCCC)[CH2:12]CC>O1CCOCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[CH:11]([C:2]1[CH:3]=[CH:4][C:5]([C:8]([OH:10])=[O:9])=[N:6][CH:7]=1)=[CH2:12] | 1 |
BrC=C(C)C1=CC(=C(C=C1)F)F.CN1CCC=2NC=3C=CC(=CC3C2CC1)C>>FC=1C=C(C=CC1F)/C(=C/N1C2=C(C=3C=C(C=CC13)C)CCN(CC2)C)/C | 5 |
COC([C@@H](NC(=O)OC(C)(C)C)CC1=CC=C(C=C1)O)=O.BrCC1CCCCC1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>COC([C@@H](NC(=O)OC(C)(C)C)CC1=CC=C(C=C1)OCC1CCCCC1)=O | 3 |
C(C1=CC=C(C=C1)OC)(=O)Cl.NC1=CC(=NN1C(=O)OC(C)(C)C)OCC1=CC(=CC(=C1)OC)OC>C1CCCO1.Cl.O1CCOCC1>COC=1C=C(C=C(C1)OC)COC=1C=C(NN1)NC(C1=CC=C(C=C1)OC)=O | 3 |
[CH:1]([C:4]1[C:9]([CH2:10][OH:11])=[C:8]([C:12]2[CH:17]=[CH:16][C:15]([F:18])=[CH:14][CH:13]=2)[C:7](/[CH:19]=[CH:20]/[C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][C:22]=2[CH3:27])=[C:6]([CH:28]([CH3:30])[CH3:29])[N:5]=1)([CH3:3])[CH3:2]>C(OCC)(=O)C.CCCCCC>[CH:1]([C:4]1[C:9]([CH2:10][OH:11])=[C:8]([C:12]2[CH:17]=[CH:16][C:15]... | 1 |
NC1=NC=CC=C1C1=NC=2C(=NC(=CC2)C=2NC(C=CC2)=O)N1C1=CC=C(CN2CCC(CC2)NC(OC(C)(C)C)=O)C=C1>Cl.O1CCOCC1>NC1CCN(CC1)CC1=CC=C(C=C1)N1C(=NC=2C1=NC(=CC2)C2=CC=CC(N2)=O)C=2C(=NC=CC2)N | 3 |
FC(C1=CC=C(C=C1)C1=CC(=NC=N1)NC=1C=CC=C2CCC(CC12)O)(F)F>N(C)(C)C=O.BrN1C(CCC1=O)=O>BrC1=C2CCC(CC2=C(C=C1)NC1=NC=NC(=C1)C1=CC=C(C=C1)C(F)(F)F)O | 3 |
C1(CCCC1)C1=C(OCC2CN(CC2)C(CC(=O)OCC)=O)C=CC(=C1)C>O.CO[H].O[Li].O>C1(CCCC1)C1=C(OCC2CN(CC2)C(CC(=O)O)=O)C=CC(=C1)C | 3 |
[CH2:1]([NH:3][C:4]([N:6]1[C:14]2[C:9](=[CH:10][C:11]([O:15][C:16]3[CH:21]=[CH:20][N:19]=[C:18]([NH:22][C:23](=[O:31])OC4C=CC=CC=4)[CH:17]=3)=[CH:12][CH:13]=2)[CH:8]=[CH:7]1)=[O:5])[CH3:2].[CH2:32]([O:34][CH2:35][CH2:36][NH2:37])[CH3:33]>CN(C)C=O>[CH2:1]([NH:3][C:4]([N:6]1[C:14]2[C:13](=[CH:12][C:11]([O:15][C:16]3[CH:2... | 1 |
[N+](=O)([O-])C1=C(C(=CC=C1)[N+](=O)[O-])CCO>C1CCCO1.CCN(CC)CC.ClC(=O)OC(Cl)(Cl)Cl>[N+](=O)([O-])C1=C(C(=CC=C1)[N+](=O)[O-])CCOC(=O)Cl | 3 |
O=C1NC2=C(OC1)C=CC(=C2)CC(=O)O.N[C@H](CN1C[C@H](CC1)O)C1=CC=CC=C1>C1CCCO1.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>O[C@@H]1CN(CC1)C[C@H](C1=CC=CC=C1)NC(CC=1C=CC2=C(NC(CO2)=O)C1)=O | 3 |
C[Si](C)(C)C#C.C(C)(C)(C)C1=CC(=C(C=C1)OS(=O)(=O)C(F)(F)F)[N+](=O)[O-]>>C(C)(C)(C)C1=CC(=C(C=C1)C#C[Si](C)(C)C)[N+](=O)[O-] | 5 |
[CH2:1]([N:8]1[CH2:12][CH2:11][C:10]([OH:16])([C:13]([OH:15])=O)[CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:17][C:18]1[CH:19]=[C:20]([CH:23]=[C:24]([F:26])[CH:25]=1)[CH2:21][NH2:22].CN1CCOCC1>CS(C)=O>[Cl:17][C:18]1[CH:19]=[C:20]([CH:23]=[C:24]([F:26])[CH:25]=1)[CH2:21][NH:22][C:13]([C:10]1([OH:16])[CH2:11][CH... | 2 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([C@@H:10]([CH3:14])[C:11](O)=[O:12])=[CH:6][CH:5]=1)([O-:3])=[O:2].CSC.B.B>C1COCC1>[N+:1]([C:4]1[CH:5]=[CH:6][C:7]([C@@H:10]([CH3:14])[CH2:11][OH:12])=[CH:8][CH:9]=1)([O-:3])=[O:2] | 1 |
Cl.C(C)(C)(C)NN.C(C(C)(C)C)(=O)Cl>O.C([O-])([O-])=O.[Na+].[Na+]>C(C(C)(C)C)(=O)NNC(C)(C)C | 3 |
C1(CC1)C(C=1C=C(C=CC1)C(CC(CN1C=CC(C2=CC=CC=C12)=O)(C(F)(F)F)O)(C)C)O>>C1(CC1)C(=O)C=1C=C(C=CC1)C(CC(CN1C=CC(C2=CC=CC=C12)=O)(C(F)(F)F)O)(C)C | 5 |
[CH:1]1([NH:4][C:5]([C:7]2[C:15]3[CH:14]=[C:13]([C:16]4[C:21]([CH3:22])=[CH:20][N:19]=[C:18]([NH:23][CH2:24]CC5CCNCC5)[N:17]=4)[S:12][C:11]=3[CH:10]=[CH:9][CH:8]=2)=[O:6])[CH2:3][CH2:2]1.C1([NH:35][C:36]([C:38]2[C:46]3[CH:45]=[C:44](C4C(C)=CN=C(Cl)N=4)S[C:42]=3[CH:41]=CC=2)=O)CC1.C(OC(N1CCC(CCCN)CC1)=O)(C)(C)C>>[CH:1]1... | 1 |
IC=1C=NC=CC1C.C1(NC=CC=2NC=3C=CC=CC3C21)=O>>CC1=C(C=NC=C1)N1C(C2=C(NC=3C=CC=CC23)C=C1)=O | 5 |
Cl.[O:2]1[C:6]2[CH:7]=[CH:8][CH:9]=[C:10]([CH:11]3[CH2:16][CH2:15][N:14]([CH2:17][CH2:18][C@H:19]4[CH2:24][CH2:23][C@H:22]([NH2:25])[CH2:21][CH2:20]4)[CH2:13][CH2:12]3)[C:5]=2[O:4][CH2:3]1.[OH:26][C:27]1([CH2:31][C:32]([O-])=[O:33])[CH2:30][CH2:29][CH2:28]1>>[O:2]1[C:6]2[CH:7]=[CH:8][CH:9]=[C:10]([CH:11]3[CH2:16][CH2:1... | 1 |
C1(=CC=CC=C1)N=C=O.NCCOCCN1C(=NC=2C(=NC=3C=CC=CC3C21)N)CCOC>>NC1=NC=2C=CC=CC2C2=C1N=C(N2CCOCCNC(=O)NC2=CC=CC=C2)CCOC | 5 |
Br[C:2]1[CH:11]=[CH:10][C:5]2[C:6](=[O:9])[O:7][CH2:8][C:4]=2[CH:3]=1.C([O:14][CH:15](OCC)[CH:16]=[CH2:17])C.C([O-])([O-])=O.[K+].[K+].[Cl-].[K+].Cl>CN(C=O)C.CCOC(C)=O.CC([O-])=O.CC([O-])=O.[Pd+2]>[O:9]=[C:6]1[C:5]2[CH:10]=[CH:11][C:2](/[CH:17]=[CH:16]/[CH:15]=[O:14])=[CH:3][C:4]=2[CH2:8][O:7]1 | 1 |
C1(=CC=CC=C1)C=1N=C(SC1)NCCCN1CCN(CC1)C(=O)OC(C)(C)C>>C1(=CC=CC=C1)C=1N=C(SC1)NCCCN1CCNCC1 | 5 |
[C:1]([NH:9][C:10]1[N:15]=[CH:14][C:13]([CH:16]([CH3:22])[C:17]([O:19]CC)=[O:18])=[CH:12][CH:11]=1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.[OH-].[Li+].Cl>O1CCCC1.O>[C:1]([NH:9][C:10]1[N:15]=[CH:14][C:13]([CH:16]([CH3:22])[C:17]([OH:19])=[O:18])=[CH:12][CH:11]=1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=... | 2 |
COCCOCOC1=C(C=C(C=C1)C1=CC2=C(C(=N1)C#N)N=CN2C)C(F)(F)F>C1CCCO1.Cl>OC1=C(C=C(C=C1)C1=CC2=C(C(=N1)C#N)N=CN2C)C(F)(F)F | 3 |
[BH4-].[Na+].[Cl:3][C:4]1[C:5]([F:15])=[C:6]([F:14])[C:7]([F:13])=[C:8]([CH:12]=1)[C:9](F)=[O:10].Cl>O1CCOCC1>[F:13][C:7]1[C:6]([F:14])=[C:5]([F:15])[C:4]([Cl:3])=[CH:12][C:8]=1[CH2:9][OH:10] | 1 |
[CH:1]([O:4][C:5]1[CH:13]=[CH:12][C:11]([S:14]([CH3:17])(=[O:16])=[O:15])=[CH:10][C:6]=1[C:7]([OH:9])=O)([CH3:3])[CH3:2].FC(F)(F)C(O)=O.[F:25][C:26]([F:39])([F:38])[C:27]1[S:31][C:30]([N:32]2[CH2:37][CH2:36][NH:35][CH2:34][CH2:33]2)=[N:29][N:28]=1>>[CH:1]([O:4][C:5]1[CH:13]=[CH:12][C:11]([S:14]([CH3:17])(=[O:16])=[O:15... | 1 |
[CH3:1][CH:2]([O:4][C:5](=[O:28])[NH:6][C@H:7]1[C:16]2[C:11](=[CH:12][CH:13]=[C:14]([C:17]3[N:18]=[C:19]([CH:22]=O)[S:20][CH:21]=3)[CH:15]=2)[N:10]([C:24](=[O:26])[CH3:25])[C@@H:9]([CH3:27])[CH2:8]1)[CH3:3].[NH:29]1[CH2:34][CH2:33][CH2:32][CH2:31][CH2:30]1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCl>[C:24]([N:... | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([NH:9][CH2:10][C:11]2([C:15]([OH:17])=O)[CH2:14][CH2:13][CH2:12]2)=[C:5]([CH3:18])[C:4]=1[CH3:19].P(=O)(O)(O)O>C1(C)C=CC=CC=1>[CH3:1][O:2][C:3]1[CH:8]=[C:7]2[C:6](=[C:5]([CH3:18])[C:4]=1[CH3:19])[NH:9][CH2:10][C:11]1([CH2:12][CH2:13][CH2:14]1)[C:15]2=[O:17] | 1 |
C(OC([N:8](C(OC(C)(C)C)=O)[C:9]1[C:10]2[C:11]3[C:12](=[N:23][N:24]([CH2:26][C:27]4[C:32]([CH3:33])=[C:31]([O:34][CH3:35])[C:30]([CH3:36])=[CH:29][N:28]=4)[N:25]=2)[CH:13]=[C:14]([CH2:19][C:20]([OH:22])=O)[C:15]=3[CH2:16][S:17][N:18]=1)=O)(C)(C)C.[Cl-].[NH4+].O.O[N:48]1C2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC.C(N(C(C)C)CC)(C)... | 1 |
BrC1=C(C=CC(=C1)C(C)(C)C)C.COC1=C(C(=CC=C1)C)N1N=C2C(CNCC2)=C1C=1C=C2C=CN(C2=CC1)C(C(C)(C)C)=O>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(C)(=O)OCC.O1CCOCC1.CC(C)(C)[O-].[Na+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>C(C)(C)(C)C=1C=CC(=C(C1)N1CC=2C(CC1)=NN(C2C=2C=C1C=CNC1=CC2)C2=C(C=CC=C2C)OC)C | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.[N+](=O)([O-])C1=CNC2=CC=C(C=C12)OC1=CC=CC=C1>CO[H].[HH].[Pd]>C(C)(C)(C)OC(NC1=CNC2=CC=C(C=C12)OC1=CC=CC=C1)=O | 3 |
N1=C(C=CC=C1)NC(=S)N.N1=C(C=CC=C1)NC=1SC(=CN1)C#N.COC1=CC=C(CN2N=CC(=C2)C(CC#N)=O)C=C1>c1ccncc1>COC1=CC=C(CN2N=CC(=C2)C=2N=C(SC2C#N)NC2=NC=CC=C2)C=C1 | 3 |
C1(=CC=CC=C1)CC(=O)Cl.Cl.FC(C1=C(C=CC=C1)C1CCNCC1)(F)F>ClCCl.c1ccncc1>COC=1C=C(C=CC1)C1CCN(CC1)C(CC1=CC=CC=C1)=O | 3 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[N:6]([C:8]([C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=3[O:17][CH3:18])=[N:9][N:10]=2)[CH:7]=1.[CH3:19][C:20]1[CH:25]=[CH:24][C:23](B(O)O)=[CH:22][CH:21]=1.C([O-])([O-])=O.[Cs+].[Cs+]>C1(C)C=CC=CC=1.O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[N:14]=[C:13]3[CH2:15][CH2:16][CH2:17][C:12]3=[C:11]([NH:18][C:19]3[CH:24]=[CH:23][C:22]([CH2:25][C:26]([O:28]CC)=O)=[CH:21][CH:20]=3)[CH:10]=2)[CH:5]=[CH:6][C:7]=1[F:8].[NH3:31]>CO>[ClH:1].[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2[N:14]=[C:13]3[CH2:15][CH2:16][CH2:17][C:12]3=[C:11]([NH:18][C:19]3[... | 1 |
[OH-].[Na+].[CH:3]1[CH:8]=[C:7]2[NH:9][C:10]([NH:18][C:6]2=[C:5]([C:19]([NH2:21])=[O:20])[CH:4]=1)=[C:11]1[CH:17]=[CH:16][C:14](=[O:15])[CH:13]=[CH:12]1>>[OH:15][C:14]1[CH:13]=[CH:12][C:11]([C:10]2[NH:9][C:7]3[CH:8]=[CH:3][CH:4]=[C:5]([C:19]([NH2:21])=[O:20])[C:6]=3[N:18]=2)=[CH:17][CH:16]=1 | 2 |
[Br-].C(C(C)C)[Zn+].BrC1=CC(=C(C=N1)N)C>C1CCCO1.C(O)([O-])=O.[Na+].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]>C(C(C)C)C1=CC(=C(C=N1)N)C | 3 |
[Cl:1][C:2]1[C:3]([C:9]([OH:11])=O)=[N:4][C:5]([Cl:8])=[CH:6][CH:7]=1.[NH2:12][C:13]1[CH:37]=[CH:36][C:16]2[CH2:17][CH2:18][C:19]3[C:20]([C:33]([NH2:35])=[O:34])=[N:21][N:22]([C:24]4[CH:32]=[CH:31][C:27]5[O:28][CH2:29][O:30][C:26]=5[CH:25]=4)[C:23]=3[C:15]=2[CH:14]=1>>[O:28]1[C:27]2[CH:31]=[CH:32][C:24]([N:22]3[C:23]4[... | 1 |
[C:1]([C:3]1[CH:4]=[CH:5][C:6]([NH2:13])=[C:7]([S:9]([NH2:12])(=[O:11])=[O:10])[CH:8]=1)#[N:2].[CH:14]1([CH:20]=O)[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1>>[CH:14]1([CH:20]2[NH:13][C:6]3[CH:5]=[CH:4][C:3]([C:1]#[N:2])=[CH:8][C:7]=3[S:9](=[O:10])(=[O:11])[NH:12]2)[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1 | 1 |
C(C)(=O)OC(C)=O.CC1=C([N+](=C(C=C1)C)[O-])C#N>C(O)([O-])=O.[Na+]>C(C)(=O)OCC1=NC(=C(C=C1)C)C#N | 3 |
CI.C(#N)C=1C(=NN2C1NCCC2C2=C(C=CC=C2)NC(C(F)(F)F)=O)C2=CC=C(C=C2)OC2=CC=C(C=C2)F>C([O-])([O-])=O.[K+].[K+].CC(=O)C>C(#N)C=1C(=NN2C1NCCC2C2=C(C=CC=C2)N(C(C(F)(F)F)=O)C)C2=CC=C(C=C2)OC2=CC=C(C=C2)F | 3 |
[CH3:1][C:2]1[O:6][C:5]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)=[N:4][C:3]=1[CH2:13][O:14][C:15]1[CH:34]=[CH:33][C:18]([CH2:19][N:20]2[CH:24]=[C:23]([C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][N:26]=3)[C:22]([CH2:31][OH:32])=[CH:21]2)=[CH:17][CH:16]=1>[O-2].[O-2].[Mn+4].O1CCCC1>[CH3:1][C:2]1[O:6][C:5]([C:7]2[CH:8]=[CH:9... | 1 |
N1=CN=CC(=C1)B(O)O.C(=O)(O)CCC1=C(OCCCC(=O)O)C=CC=C1CCCCCCOC1=CC(=CC(=C1)Br)Br>>C(=O)(O)CCC1=C(OCCCC(=O)O)C=CC=C1CCCCCCOC1=CC(=CC(=C1)C=1C=NC=NC1)C=1C=NC=NC1 | 5 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]2[CH2:14][CH2:13][N:12]([C:15]3[CH:20]=[CH:19][C:18]([N:21]4[CH:25]=[N:24][NH:23][C:22]4=[O:26])=[CH:17][CH:16]=3)[CH2:11][CH2:10]2)=[CH:5][CH:4]=1.Br[CH:28]([CH2:32][CH3:33])[C:29](=[O:31])[CH3:30].C([O-])([O-])=O.[K+].[K+].O>CN(C=O)C.C1(C)C=CC=CC=1>[CH2:32]([CH:28]([N:23]1[C:... | 1 |
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