smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
N1CCNCC1.BrC1=NC2=C(N1CC)C=C(C(=C2[N+](=O)[O-])Br)Br>C(C)OCC.CCO[H].Cl.O1CCOCC1>Cl.BrC1=C(C2=C(N(C(=N2)N2CCNCC2)CC)C=C1Br)[N+](=O)[O-] | 3 |
COC([C@@H](N)CC1=CC=CC=C1)=O.OC1=CC=C(C=CC(=O)O)C=C1>>COC(C(CC1=CC=CC=C1)NC(C=CC1=CC=C(C=C1)O)=O)=O | 5 |
[NH2:1][C@@H:2]1[CH2:7][CH2:6][CH2:5][CH2:4][C@H:3]1[C:8]([OH:10])=[O:9].[OH-].[Na+].[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([S:20](Cl)(=[O:22])=[O:21])=[CH:16][CH:15]=1>O.C1(C)C=CC=CC=1>[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([S:20]([NH:1][C@@H:2]2[CH2:7][CH2:6][CH2:5][CH2:4][C@H:3]2[C:8]([OH:10])=[O:9])(=[O:22])=[O:21])=[CH:... | 1 |
[Si](C)(C)(C(C)(C)C)OCC(C#C[Si](C)(C)C)O>>[Si](C)(C)(C(C)(C)C)OCC(C#C)O | 5 |
C(C1=CC=CC=C1)OC=1C=C2CCN(C(C2=CC1OC)C1=CC=CC=C1)C(=O)NCCN(C(C)C)C(C)C>CO[H].[Pd].CCCCC>C(C)(C)N(CCNC(=O)N1C(C2=CC(=C(C=C2CC1)O)OC)C1=CC=CC=C1)C(C)C | 3 |
N1N=CC2=C(C=CC=C12)C=1N=C(C2=C(N1)C=C(S2)C(C(=O)O)C)N2CCOCC2>N(C)(C)C=O.CCN(CC)CC>N1N=CC2=C(C=CC=C12)C=1N=C(C2=C(N1)C=C(S2)CCC(=O)N(C)C)N2CCOCC2 | 3 |
[CH3:1][C:2]([O:4][C:5]1[S:9][C:8]2[CH2:10][CH2:11][N:12]([CH:14]([C:22]([CH:24]3[CH2:26][CH2:25]3)=[O:23])[C:15]3[CH:16]=[CH:17][CH:18]=[CH:19][C:20]=3[F:21])[CH2:13][C:7]=2[CH:6]=1)=[O:3].[ClH:27]>O1CCCC1>[CH3:1][C:2]([O:4][C:5]1[S:9][C:8]2[CH2:10][CH2:11][N:12]([CH:14]([C:22]([CH:24]3[CH2:26][CH2:25]3)=[O:23])[C:15]... | 1 |
Br[C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH:12]=[CH:11][C:10]([CH2:13][CH2:14][C:15]([O:17][CH2:18][CH3:19])=[O:16])=[C:9]2[C:20]2[CH:25]=[CH:24][C:23]([C:26](=[O:28])[NH2:27])=[CH:22][C:21]=2[CH3:29])=[CH:4][CH:3]=1.[NH:30]1[CH:34]=[CH:33][N:32]=[CH:31]1.N1CCC[C@H]1C(O)=O.C([O-])([O-])=O.[K+].[K+]>CS(C)=O.[Cu]I>[N:30]1([C:2]... | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH:11]([C:14]([O:16][CH2:17][CH3:18])=[O:15])[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C[Si]([N-][Si](C)(C)C)(C)C.[Na+].[F:29][C:30]([F:41])([F:40])[O:31][C:32]1[CH:33]=[C:34]([CH:37]=[CH:38][CH:39]=1)[CH2:35]Br>O1CCCC1>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][C:11]([CH2:3... | 1 |
ClC1=NC=CC(=N1)Cl.NC1=C(C=CC=C1)P(C)(C)=O>C(C)(C)N(C(C)C)CC.C(CCC)O>ClC1=NC=CC(=N1)NC1=C(C=CC=C1)P(C)(C)=O | 3 |
C(C)(C)(C)OC(=O)N1CC2=C(CC1)SC(=C2)CO>>C(C)(C)(C)OC(=O)N1CC2=C(CC1)SC(=C2)C=O | 5 |
ClC(=O)OC(C)Cl.C(C1=CC=CC=C1)N1CCC(CC1)(F)F>ClCCl>Cl.FC1(CCNCC1)F | 3 |
[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)CSCCCCC(C)(C)O[Si](CC)(CC)CC)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)CSCCCCC(C)(C)O)O | 3 |
Br[C:2]1[CH:3]=[N:4][C:5]([O:8][CH2:9][CH:10]2[CH2:15][CH2:14][N:13]([CH2:16][C:17]3([C:21]([F:24])([F:23])[F:22])[CH2:20][CH2:19][CH2:18]3)[CH2:12][CH2:11]2)=[N:6][CH:7]=1.[CH2:25]([O:27][C:28]([C:30]1[CH:35]=[CH:34][C:33](B(O)O)=[CH:32][C:31]=1[F:39])=[O:29])[CH3:26].C([O-])([O-])=O.[Cs+].[Cs+].O1CCOCC1>O>[F:39][C:31... | 2 |
BrC1=NC=CC=C1.C(C)(C)(C)OC(NC1(CCC1)C1=CC=C(C=C1)C=1N=C2N(C=CC(=C2)B2OC(C(O2)(C)C)(C)C)C1C1=CC=CC=C1)=O>>C(C)(C)(C)OC(NC1(CCC1)C1=CC=C(C=C1)C=1N=C2N(C=CC(=C2)C2=NC=CC=C2)C1C1=CC=CC=C1)=O | 5 |
[Mn]([O-])(=O)(=O)=O.[K+].[CH:7]1([N:10]2[C:14]([S:15][CH3:16])=[N:13][N:12]=[C:11]2[C:17]2[CH:22]=[CH:21][N:20]=[CH:19][CH:18]=2)[CH2:9][CH2:8]1.S([O-])(O)=[O:24].[Na+].[OH2:28]>C(O)(=O)C>[CH:7]1([N:10]2[C:14]([S:15]([CH3:16])(=[O:24])=[O:28])=[N:13][N:12]=[C:11]2[C:17]2[CH:22]=[CH:21][N:20]=[CH:19][CH:18]=2)[CH2:9][C... | 1 |
COC(CS(=O)(=O)N(CC1=CC=C(C=C1)C1=CC=C(C=C1)C#N)C)=O>O.CO[H].Cl.[OH-].[Na+]>CN(S(=O)(=O)CC(=O)O)CC1=CC=C(C=C1)C1=CC=C(C=C1)C#N | 3 |
C(C1=CC=CC=C1)OC1=C(C=C(C(=O)O)C=C1C)C>>C(C1=CC=CC=C1)OC1=C(C=C(C(=O)Cl)C=C1C)C | 5 |
C(Cl)(=O)C(Cl)=O.CS(C)=O.[N:11]1[CH:16]=[CH:15][C:14]([C:17]2[CH:24]=[CH:23][C:20]([CH2:21][OH:22])=[CH:19][CH:18]=2)=[CH:13][CH:12]=1.CCN(CC)CC>C(Cl)Cl>[N:11]1[CH:16]=[CH:15][C:14]([C:17]2[CH:24]=[CH:23][C:20]([CH:21]=[O:22])=[CH:19][CH:18]=2)=[CH:13][CH:12]=1 | 2 |
Cl[CH2:2][C:3]1[N:4]=[C:5]2[C:10]([NH:11][CH2:12][C:13]3[C:18]([CH3:19])=[CH:17][CH:16]=[CH:15][C:14]=3[CH3:20])=[CH:9][CH:8]=[CH:7][N:6]2[C:21]=1[CH3:22].[CH3:23][OH:24]>>[CH3:20][C:14]1[CH:15]=[CH:16][CH:17]=[C:18]([CH3:19])[C:13]=1[CH2:12][NH:11][C:10]1[C:5]2[N:6]([C:21]([CH3:22])=[C:3]([CH2:2][O:24][CH3:23])[N:4]=2... | 1 |
O1C(CC1)CN.FC=1C=C(C(=NC1)C(=O)OC)I>>FC=1C=C(C(=NC1)C(=O)OC)NCC1OCC1 | 5 |
[N:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][C:9]=2[S:11]([N:14]2[CH2:21][C:20]3[CH:22]=[CH:23][CH:24]=[CH:25][C:19]=3[CH2:18][O:17][CH2:16][C@H:15]2[CH2:26][C:27](O)=[O:28])(=[O:13])=[O:12])[CH:4]=[CH:3][CH:2]=1.O=S(Cl)Cl.[NH2:34][CH2:35][C:36]([C:38]1[CH:43]=[CH:42][CH:41]=[CH:40][CH:39]=1)=[O:37].C(N(CC)CC)C>C(Cl)Cl.O>[O... | 1 |
[N+](=O)([O-])C1=NN(C=N1)C1=NC=C(C=C1)C(F)(F)F>CO[H].[HH].[Pd]>FC(C=1C=CC(=NC1)N1N=C(N=C1)N)(F)F | 3 |
C1CO1.C(C1=CC=CC=C1)NC1=C(C(=O)N)C=CC=C1>C(C)(=O)O>C(C1=CC=CC=C1)N(C1=C(C(=O)N)C=CC=C1)CCO | 3 |
ClC1=CC=CC=2SC(=CC21)C(CCC)=O>>BrC(C(=O)C1=CC2=C(S1)C=CC=C2Cl)CC | 5 |
C[C@@H]1CNC[C@@H](O1)C.CN(C)C(=[N+](C)C)ON1C2=C(C=CC(=C2)Cl)N=N1.F[P-](F)(F)(F)(F)F.BrC1=CC(=C2C=3C=C(C=CC3NC2=C1)C(=O)O)C(N)=O>N(C)(C)C=O.O.C1(=CC=NC=C1)N(C)C.[Cl-].[Li+]>BrC1=CC=2NC3=CC=C(C=C3C2C(=C1)C(=O)N)C(=O)N1C[C@H](O[C@H](C1)C)C | 3 |
NC1=CC=C(C=N1)OC=1C=C(C=CC1)NC(C1=CC(=CC=C1)C(F)(F)F)=O>>CC1=CC=C(C=C1)S(=O)(=O)NC1=CC=C(C=N1)OC=1C=C(C=CC1)NC(C1=CC(=CC=C1)C(F)(F)F)=O | 5 |
COC1=CC=C(C=C1)CCC1=CC=C(C=N1)O.ClC1=CC=2C(C3=CC=C(C=C3OC2C(=C1)OCCN(C)C)F)=O>C([O-])([O-])=O.[K+].[K+].CS(=O)C>ClC1=CC=2C(C3=CC=C(C=C3OC2C(=C1)OCCN(C)C)OC=1C=NC(=CC1)CCC1=CC=C(C=C1)OC)=O | 3 |
S(=O)(=O)(C1=CC=C(C)C=C1)OCC(=O)O[C@H]1[C@]2([C@H]3[C@]([C@H]([C@@H]([C@@](C1)(C=C)C)C)C)(C[C@@H](C3=O)O)CC[C@H]2C)C.CN1N=CC2=C(B1O)C=C(C=C2)O>N(C)(C)C=O.O.Cl.C([O-])([O-])=O.[K+].[K+]>OB1N(N=CC2=C1C=C(C=C2)OCC(=O)O[C@H]2[C@]1([C@H]3[C@]([C@H]([C@@H]([C@@](C2)(C=C)C)O)C)(C[C@@H](C3=O)O)CC[C@H]1C)C)S(=O)(=O)C | 3 |
NC1=NC=C(C=C1)Br.C1=CC(=CC=C1C(=O)CBr)O>>BrC=1C=CC=2N(C1)C=C(N2)C2=CC=C(C=C2)O | 5 |
N1(CCOCC1)CCN1N=CC2=C(C=CC=C12)[N+](=O)[O-]>CO[H].[HH].[Pd]>O1CCN(CC1)CCN1N=CC=2C(=CC=CC12)N | 3 |
[Cl:1][C:2]1[N:6]([C@@H:7]2[O:19][C@H:18]([CH2:20][O:21]C(=O)C)[C@@H:13]([O:14]C(=O)C)[C@H:8]2[O:9]C(=O)C)[C:5]2[CH:25]=[CH:26][C:27]([Br:29])=[CH:28][C:4]=2[N:3]=1>N.CO>[Br:29][C:27]1[CH:26]=[CH:25][C:5]2[N:6]([C@@H:7]3[O:19][C@H:18]([CH2:20][OH:21])[C@@H:13]([OH:14])[C@H:8]3[OH:9])[C:2]([Cl:1])=[N:3][C:4]=2[CH:28]=1 | 1 |
[N+](=O)([O-])C=1C=CC(=NC1)Cl.C(=O)(OC(C)(C)C)NC1=CC(=C(C=C1)O)F>>FC=1C=C(C=CC1OC1=NC=C(C=C1)[N+](=O)[O-])NC(OC(C)(C)C)=O | 5 |
[O:1]=[C:2]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[C:4](=[O:11])[N:3]1[C:12]1[S:13][C:14]([CH3:21])=[CH:15][C:16]=1[C:17]([O:19][CH3:20])=[O:18].[Br:22]N1C(=O)CCC1=O>C(Cl)(Cl)(Cl)Cl.C(OOC(=O)C1C=CC=CC=1)(=O)C1C=CC=CC=1>[Br:22][CH2:21][C:14]1[S:13][C:12]([N:3]2[C:2](=[O:1])[C:10]3[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=3)[... | 1 |
[Cl:1][C:2]1[N:7]=[C:6]([N:8]2C(=O)C3C(=CC=CC=3)C2=O)[CH:5]=[C:4]([CH3:19])[C:3]=1[CH3:20]>N.CO.O>[Cl:1][C:2]1[N:7]=[C:6]([NH2:8])[CH:5]=[C:4]([CH3:19])[C:3]=1[CH3:20] | 1 |
[Si:1]([O:8][C@@H:9]1[C@@:29]2([CH3:30])[C:13](=[CH:14][CH:15]=[C:16]3[C@@H:28]2[CH2:27][CH2:26][C@@:25]2([CH3:31])[C@H:17]3[CH2:18][CH2:19][C@@H:20]2[CH:21]([CH:23]=[O:24])[CH3:22])[CH2:12][C@@H:11]([O:32][Si:33]([C:36]([CH3:39])([CH3:38])[CH3:37])([CH3:35])[CH3:34])[CH2:10]1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[... | 1 |
C(C)C=1N=C(N(C(C1OC1=CC(=CC=C1)OC)=O)CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)CCC>[N+](O[H])([H])([H])[H].[Cl-].CS(=O)C.C(O)([O-])=O.[Na+]>C(C)C1=C(C(N(C(=N1)CCC)CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NOC(N1)=O)=O)OC1=CC(=CC=C1)OC | 3 |
BrC1=CC=C(C=C1)B(O)O.C(=O)C1=CN=CN1C>O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>BrC1=CC=C(C=C1)C=1N=CN(C1C=O)C | 3 |
Cl[C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[CH:4][C:3]=1[N+:10]([O-:12])=[O:11].C(N(C(C)C)CC)(C)C.[Br:22][C:23]1[CH:24]=[C:25]([CH:27]=[CH:28][CH:29]=1)[NH2:26]>CN1C(=O)CCC1.O>[Br:22][C:23]1[CH:24]=[C:25]([NH:26][C:2]2[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[CH:4][C:3]=2[N+:10]([O-:12])=[O:11])[CH:27]=[CH:28][CH:29]=1 | 1 |
C(C)(=O)OCC1=CC(=NO1)C>>C(C)(=O)OCC1=C(C(=NO1)C)Br | 5 |
N=C(C)C1=C(C=CC(=C1)[N+](=O)[O-])O>>CC1=NOC2=C1C=C(C=C2)[N+](=O)[O-] | 5 |
[F:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6](=[O:11])/[C:5]/2=[CH:12]\[C:13]1[NH:17][C:16]([CH3:18])=[C:15]([NH:19][C:20](=[O:24])[CH2:21][CH2:22]Br)[C:14]=1[CH3:25].[CH2:26]([N:28]1[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]1)[CH3:27].C(OCC)(=O)C>CN(C=O)C>[F:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7]... | 1 |
[CH2:1]([N:8]1[CH2:13][C:12](=O)[N:11]2[CH2:15][CH2:16][CH2:17][CH2:18][CH:10]2[C:9]1=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.[OH-].[Na+]>C1COCC1>[CH2:1]([N:8]1[CH2:13][CH2:12][N:11]2[CH2:15][CH2:16][CH2:17][CH2:18][CH:10]2[CH2:9]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 2 |
C(N)(=O)C1=CC(=C(C(=C1)[N+](=O)[O-])NC/C=C/CNC(OC(C)(C)C)=O)OCCCOC>Cl.O1CCOCC1>Cl.Cl.NC/C=C/CNC1=C(C=C(C(=O)N)C=C1[N+](=O)[O-])OCCCOC | 3 |
C(C)OC1=C(C(=O)N[C@H](C(=O)OCC2=CC=CC=C2)CC(=O)OCC2=CC=CC=C2)C=CC(=C1)C=1OC(=CC1)C(NCNC([C@H](CCCCC)[C@@H](CC)N(C=O)O)=O)=O.Cl.CC1=C(C(=O)O)C=CC(=C1)CN1CCOCC1>CC#N.N(C)(C)C=O.CN1CCOCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(C)OC1=C(C(=O)N[C@H](C(=O)OCC2=CC=CC=C2)CC(=O)OCC2=CC=CC=C2)C=CC(=C1)C=1OC(=C... | 3 |
OCCC1CCC(CC1)=O.S(=O)(=O)(C)Cl>>S(C)(=O)(=O)O.OCCC1CCC(CC1)=O | 5 |
ClC(=O)OCCCCCC.CC1OCCC1.C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C(C(=CC=C4)Cl)Cl>CC(C)(C)[O-].[K+]>C(OC1=NC2=CC(=CC=C2C=C1)OCCCCN1CCN(CC1)C1=C(C(=CC=C1)Cl)Cl)(OCCCCCC)=O | 3 |
ClCC1=CC(=C(OCC=2N=C(OC2C)C2=CC=CC=C2)C=C1)OC.C(C1=CC=CC=C1)N1N=C(C(=C1)C(=O)OCC)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)N1N=C(C(=C1)C(=O)OCC)OCC1=CC(=C(C=C1)OCC=1N=C(OC1C)C1=CC=CC=C1)OC | 3 |
COC1=CC=C(C=C1)C1=CC(=C(S1)C(=O)N[C@@H](CCCC)C(=O)OC)NC(=O)NC1=C(C=C(C=C1C)C)C>>COC1=CC=C(C=C1)C1=CC(=C(S1)C(=O)N[C@@H](CCCC)C(=O)O)NC(=O)NC1=C(C=C(C=C1C)C)C | 5 |
ClC1=C(C#N)C=CC(=N1)C.CN(C(OC(C)(C)C)=O)CCC(C(F)(F)F)O>C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(N(C)CCC(C(F)(F)F)OC1=NC(=CC=C1C#N)C)=O | 3 |
[CH3:1][N:2]1[CH2:7][CH2:6][C:5]([C:10]2[CH:15]=[CH:14][C:13]([F:16])=[CH:12][CH:11]=2)([CH2:8][NH2:9])[CH2:4][CH2:3]1.[C:17]([C:19]1[C:20]([CH2:32][CH3:33])=[C:21]([C:29](Cl)=[O:30])[C:22]2[C:27]([CH:28]=1)=[CH:26][CH:25]=[CH:24][CH:23]=2)#[N:18]>C(Cl)Cl>[CH3:1][N:2]1[CH2:3][CH2:4][C:5]([C:10]2[CH:11]=[CH:12][C:13]([F... | 2 |
COC1=CC=C(CN2N=CC(=C2)C=2C(=NC=CC2)C2=CC=C3C=CC=NC3=C2)C=C1>C(=O)(C(F)(F)F)O>N1N=CC(=C1)C=1C(=NC=CC1)C1=CC=C2C=CC=NC2=C1 | 3 |
[OH-].[Na+].C([O:11][CH:12]([C:14]1[S:15][C:16]([C:26]2[CH:31]=[CH:30][N:29]=[C:28]([NH:32][C:33](=[O:36])[CH2:34][CH3:35])[CH:27]=2)=[C:17]([C:19]2[CH:24]=[CH:23][CH:22]=[C:21]([CH3:25])[CH:20]=2)[N:18]=1)[CH3:13])(=O)C1C=CC=CC=1>CO.O1CCCC1>[OH:11][CH:12]([C:14]1[S:15][C:16]([C:26]2[CH:31]=[CH:30][N:29]=[C:28]([NH:32]... | 1 |
C1(C=2C(C(N1C=CC=1C(NC(=C(C1)CC)C)=O)=O)=CC=CC2)=O>C1CCCO1.CO[H].[HH].[Pd]C>C1(C=2C(C(N1CCC=1C(NC(=C(C1)CC)C)=O)=O)=CC=CC2)=O | 3 |
N1=CC=C(C=C1)B(O)O.ClC1=CC=NC2=CC=C(C=C12)C#N>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>N1=CC=C(C=C1)C1=CC=NC2=CC=C(C=C12)C#N | 3 |
C(O[CH2:6][C@H:7]([CH3:19])[CH2:8][CH2:9][CH2:10][C@H:11]([CH3:18])[CH2:12][CH2:13][CH2:14][CH:15]([CH3:17])[CH3:16])(C)(C)C.[BrH:20]>>[Br:20][CH2:6][C@H:7]([CH3:19])[CH2:8][CH2:9][CH2:10][C@H:11]([CH3:18])[CH2:12][CH2:13][CH2:14][CH:15]([CH3:17])[CH3:16] | 1 |
C(C)(C)(C)OC(=O)N1[C@H](C[C@@](C1)(C)O)C(N(C1=CC=C(C=C1)S(F)(F)(F)(F)F)C(C(=O)NC1CCC(CC1)(F)F)C=1C=NC=CC1OC)=O>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>FC1(CCC(CC1)NC(C(C=1C=NC=CC1OC)N(C(=O)[C@@H]1NC[C@](C1)(C)O)C1=CC=C(C=C1)S(F)(F)(F)(F)F)=O)F | 3 |
N1C=CC2=C(C=CC=C12)C=1C=C(C=2C=NNC2C1)N.CN1N=CC(=C1C(=O)O)C>ClCCl.CCN(CC)CC.ClC(=C(C)C)N(C)C>N1C=CC2=C(C=CC=C12)C1=CC(=C2C=NNC2=C1)NC(=O)C1=C(C=NN1C)C | 3 |
ClC1=CC=C(C=C1)C1=C(C=2N(N=C1)C(NN2)=O)C2=CC=C(C=C2)Cl.C(C1=CC=CC=C1)N1CCC(CC1)CO>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OCC)C(=O)OCC>C(C1=CC=CC=C1)N1CCC(CC1)CN1N=C2N(N=CC(=C2C2=CC=C(C=C2)Cl)C2=CC=C(C=C2)Cl)C1=O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C1NCCC2=CC=NC=C12>O.C1CCCO1.CO[H].C(O)([O-])=O.[Na+]>C1N(CCC2=CC=NC=C12)C(=O)OC(C)(C)C | 3 |
[C:1]1([C@@H:13]2[C:17](=S)[NH:16][C:15](=[O:19])[C@H:14]2[C:20]2[C:28]3[C:23](=[CH:24][CH:25]=[CH:26][CH:27]=3)[NH:22][CH:21]=2)[C:11]2=[C:12]3[C:7](=[CH:8][CH:9]=[CH:10]2)[CH2:6][CH2:5][CH2:4][N:3]3[CH:2]=1.[C:29]1([C@H:41]2[C@H:45]([C:46]3[C:54]4[C:49](=[CH:50][CH:51]=[CH:52][CH:53]=4)[NH:48][CH:47]=3)[C:44](=S)[NH:... | 1 |
[OH:1][CH2:2][C:3]1[O:11][C:10]2[C:5](=[N:6][CH:7]=[C:8]([OH:12])[CH:9]=2)[CH:4]=1.Cl.Cl[C:15]1[S:16][C:17]2[C:18]([N:23]=1)=[N:19][CH:20]=[CH:21][CH:22]=2.C([O-])([O-])=O.[Cs+].[Cs+].[NH4+].[Cl-]>CN(C=O)C>[S:16]1[C:17]2[C:18](=[N:19][CH:20]=[CH:21][CH:22]=2)[N:23]=[C:15]1[O:12][C:8]1[CH:9]=[C:10]2[O:11][C:3]([CH2:2][O... | 1 |
[CH3:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([OH:12])[CH:10]=2)[NH:5][C:4](=[O:13])[CH:3]=1.[C:14]1([S:20]([CH2:23][CH2:24][CH2:25][CH2:26]Br)(=[O:22])=[O:21])[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>>[CH3:1][C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[C:9]([O:12][CH2:26][CH2:25][CH2:24][CH2:23][S:20]([C:14]3[CH:19]=[CH:18][CH:17... | 1 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C1OCC(=N1)C(=O)OC>ClCCl.C([O-])([O-])=O.[K+].[K+].BrN1C(CCC1=O)=O>COC(=O)C=1N=C(OC1)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
[CH2:1]([NH:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][N:14]1[CH2:19][CH2:18][CH:17]([CH2:20][NH:21]C(OC(C)(C)C)=O)[CH2:16][CH2:15]1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH:29](OC)=O>>[CH2:1]([N:8]([CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][N:14]1[CH2:15][CH2:16][CH:17]([CH2:20][NH2:21])[CH2:18][CH2:19]1)[CH3:29])[C:2... | 1 |
[CH2:1]([O:3][C:4](=[O:18])[CH:5]([N:7]([CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[CH2:8][CH2:9]Cl)[CH3:6])[CH3:2].C[Si]([N-][Si](C)(C)C)(C)C.[K+].C(O)(=O)C>C1COCC1>[CH2:1]([O:3][C:4]([C:5]1([CH3:6])[CH2:9][CH2:8][N:7]1[CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)=[O:18])[CH3:2] | 1 |
Cl.C(C)OC(CCN)=O.BrCC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]1CC[C@@H]3[C@]4(CC=C(C([C@@H]4CC[C@]3([C@@]1(CC2)C)C)(C)C)C2=CC=C(C=C2)C(=O)OC(C)(C)C)C)C(=O)O[Si](C)(C)C(C)(C)C>CCN(CC)CC.ClCCCl>C(C)(C)(C)OC(=O)C1=CC=C(C=C1)C=1C([C@@H]2CC[C@]3([C@@]4(CC[C@@]5([C@@H]([C@H]4CC[C@@H]3[C@]2(CC1)C)[C@@H](CC5)C(=C)CNCCC(=O)OCC)C(=O)O)C)C)... | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([N+:8]([O-:10])=[O:9])[C:5]([CH3:11])=[CH:4][C:3]=1Cl.[Na].[CH3:14][O:15][CH2:16][CH2:17][OH:18]>>[Cl:1][C:2]1[CH:7]=[C:6]([N+:8]([O-:10])=[O:9])[C:5]([CH3:11])=[CH:4][C:3]=1[O:18][CH2:17][CH2:16][O:15][CH3:14] | 1 |
[CH3:1][O:2][C:3]1[CH:47]=[CH:46][C:6]([CH2:7][N:8]([CH2:37][C:38]2[CH:43]=[CH:42][C:41]([O:44][CH3:45])=[CH:40][CH:39]=2)[C:9]2[N:14]=[C:13]([CH3:15])[N:12]=[C:11]([C:16]3[C:17]([NH:22][C:23]4[CH:24]=[CH:25][C:26]([NH:29]C(=O)OC(C)(C)C)=[N:27][CH:28]=4)=[N:18][CH:19]=[CH:20][CH:21]=3)[N:10]=2)=[CH:5][CH:4]=1.C(O)(C(F)... | 1 |
C(C)(=O)NC1=C2C(N(C(C2=CC=C1)=O)C(CC(=O)O)C1=CC(=C(C=C1)OC(F)F)OCC)=O>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1.Cl.NO>C(C)(=O)NC1=C2C(N(C(C2=CC=C1)=O)C(CC(=O)NO)C1=CC(=C(C=C1)OC(F)F)OCC)=O | 3 |
ClC1=C2C(=NC3=CC(=C(C=C13)F)F)N(N=C2CC)C2=NC=CC=C2>>C(C)C1=NN(C=2NC3=CC(=C(C=C3C(C21)=O)F)F)C2=NC=CC=C2 | 5 |
[OH:1]N1[C:6](=O)[C:5]2=[CH:8][CH:9]=[CH:10][CH:11]=[C:4]2[C:3]1=[O:12].[O-]O.[C:15]1(C(C)C)[CH:20]=CC=[CH:17][CH:16]=1.[CH2:24]1[CH2:35][CH2:34][CH2:33][CH2:32][CH2:31][CH2:30][CH2:29][CH2:28][CH2:27][CH2:26][CH2:25]1>>[CH:3]1([OH:12])[CH2:4][CH2:11][CH2:10][CH2:9][CH2:8][CH2:5][CH2:6][CH2:17][CH2:16][CH2:15][CH2:20]1... | 1 |
C1(=CC=CC=C1)SC.C(C1=CC=CC=C1)SC(CNC(=O)C=1NC2=C(C=C(C=C2C1)OC1=CC=C(C=C1)S(=O)(=O)C)OC(COC)C)C(OC)OC>CC#N.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F.C1(=CC=CC=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)=O>COC(C1CN=C(S1)C=1NC2=C(C=C(C=C2C1)OC1=CC=C(C=C1)S(=O)(=O)C)OC(COC)C)OC | 3 |
C1COCCN1.C(C)(C)OC(=O)N1CCC(CC1)OC1=NC=NC(=C1C#N)NC1=C(C=C(C=C1)I)F>[Cu]I.C([O-])([O-])=O.[K+].[K+].CS(=O)C.N1[C@H](C(=O)O)CCC1>C(C)(C)OC(=O)N1CCC(CC1)OC1=NC=NC(=C1C#N)NC1=C(C=C(C=C1)N1CCOCC1)F | 3 |
CC1=C(C=CC=C1)B(O)O.ClC1=NC2=CC=C(C=C2C=C1CO)F>O.C([O-])([O-])=O.[K+].[K+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>FC=1C=C2C=C(C(=NC2=CC1)C1=C(C=CC=C1)C)CO | 3 |
C(=C)OCC.NC1=CC(=CC=C1)C>[Pd].Cl[Pd]Cl>CC1=NC2=CC(=CC=C2C=C1)C | 3 |
[CH3:1][O:2][C:3]([O:19][CH3:20])([C:7]1[CH:16]=[CH:15][C:14]2[C:9](=[CH:10][CH:11]=[C:12]([O:17][CH3:18])[CH:13]=2)[CH:8]=1)[CH:4]([OH:6])[CH3:5].CN(C)C.[CH3:25][S:26](Cl)(=[O:28])=[O:27]>C(Cl)Cl>[CH3:25][S:26]([O:6][CH:4]([CH3:5])[C:3]([O:19][CH3:20])([O:2][CH3:1])[C:7]1[CH:16]=[CH:15][C:14]2[C:9](=[CH:10][CH:11]=[C:... | 1 |
[Cl:1][C:2]1[N:7]=[C:6]2[NH:8][C:9](=[O:11])[CH2:10][C:5]2=[CH:4][CH:3]=1.[H-].[Na+].Br[CH2:15][CH2:16]Br>CN(C=O)C>[Cl:1][C:2]1[N:7]=[C:6]2[NH:8][C:9](=[O:11])[C:10]3([CH2:16][CH2:15]3)[C:5]2=[CH:4][CH:3]=1 | 2 |
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[N:19]([CH3:20])[N:18]=[CH:17][CH:16]=2)=[CH:11][CH:10]=1)C1C=CC=CC=1.[H][H]>[Pd].C(O)C>[CH3:20][N:19]1[C:15]([C:12]2[CH:13]=[CH:14][C:9]([OH:8])=[CH:10][CH:11]=2)=[CH:16][CH:17]=[N:18]1 | 2 |
[Cl:1][C:2]1[C:7](=[O:8])[NH:6][C:5]([CH2:9][C:10]([O-:12])=O)=[N:4][C:3]=1[N:13]1[CH2:18][CH2:17][O:16][CH2:15][CH2:14]1.[Na+].[CH3:20][C@H:21]1[CH2:29][C:28]2[C:23](=[CH:24][CH:25]=[CH:26][C:27]=2[F:30])[NH:22]1>>[Cl:1][C:2]1[C:7](=[O:8])[NH:6][C:5]([CH2:9][C:10]([N:22]2[C:23]3[C:28](=[C:27]([F:30])[CH:26]=[CH:25][CH... | 1 |
O1C(=CC=C1)B(O)O.NC=1C(=NC(=CC1)Cl)I>C1(=CC=CC=C1)C.O.C1CCCO1.C([O-])([O-])=O.[Na+].[Na+]>NC=1C(=NC(=CC1)Cl)C=1OC=CC1 | 3 |
C(C)(C)(C)OC(N(C1CCN(CC1)C(C(F)(F)F)=O)CCCC1=CC=CC=C1)=O>CO[H].C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)OC(N(C1CCNCC1)CCCC1=CC=CC=C1)=O | 3 |
ClC1=C(C=C(C=C1N1CC(OCC1)C(=O)N1CCOCC1)C#N)NC1=NN2C(C(=N1)N(CC1=CC=C(C=C1)OC)C1CC1)=NC=C2C#N>>ClC1=C(C=C(C=C1N1CC(OCC1)C(=O)N1CCOCC1)C#N)NC1=NN2C(C(=N1)NC1CC1)=NC=C2C#N | 5 |
C(CC(=O)OC)(=O)OC.FC1=C(C=C(C=C1)C1=CC(=CC=C1)NC(C(F)(F)F)=O)[N+](=O)[O-]>>[N+](=O)([O-])C1=C(C=CC(=C1)C1=CC(=CC=C1)NC(C(F)(F)F)=O)C(C(=O)OC)C(=O)OC | 5 |
ClCCC(C)(O)C1=CC=C(C=C1)C1=CC=C(C=C1)[N+](=O)[O-]>O.N(=O)[O-].[Na+].B(O)(O)O.F>ClCCC(C)(O)C1=CC=C(C=C1)C1=CC=C(C=C1)F | 3 |
[H-].[Na+].[CH2:3]([C:5]1[C:6](=[O:23])[NH:7][C:8](=[O:22])[NH:9][C:10]=1[CH:11](C#N)[C:12]1[CH:17]=[C:16]([CH3:18])[CH:15]=[C:14]([CH3:19])[CH:13]=1)[CH3:4].[CH:24]1([CH2:29]Br)[CH2:28][CH:27]=[CH:26][CH2:25]1.[O:31]=O>CN(C)C=O.O>[CH:24]1([CH2:29][N:9]2[C:10]([C:11](=[O:31])[C:12]3[CH:13]=[C:14]([CH3:19])[CH:15]=[C:16... | 1 |
C(C=CC1=CC=CC=C1)(=O)OCC1=CC=CC=C1>C1CCCO1.CO[H].[Pd+2].[O-]C(=O)C.[O-]C(=O)C.[HH]>C(C1=CC=CC=C1)OC(CCC1=CC=CC=C1)=O | 3 |
C1CO1.C1=NC=CC=2C3=CC=CC=C3NC12>>C1=NC=CC=2C3=CC=CC=C3N(C12)CCO | 5 |
C(#N)CC(=O)O.CC1=NOC(=N1)C1=C(C2=C(N=C1)NC=C2)N[C@H]2CNCCC2>>CC1=NOC(=N1)C=1C(=C2C(=NC1)NC=C2)N[C@H]2CN(CCC2)C(CC#N)=O | 5 |
BrC1=CC=C(C=C1)S(=O)(=O)Cl.C(C)P(OCC)(=O)CO>ClCCl.CCN(CC)CC>BrC1=CC=C(C=C1)S(=O)(=O)OCP(=O)(CC)OCC | 3 |
BrCC#N.C(C)(C)(C)OC(N[C@@H]1C(NCC1)=O)=O.C(C)(C)(C)OC(N[C@@H]1C(N(CC1)CCN)=O)=O>>C(C)(C)(C)OC(N[C@@H]1C(N(CC1)CC#N)=O)=O | 5 |
C(OC([N:8]1[CH2:12][CH2:11][CH2:10][C@H:9]1[CH2:13][O:14][C:15]1[CH:20]=[C:19]([NH2:21])[CH:18]=[CH:17][C:16]=1[Cl:22])=O)(C)(C)C.[CH3:23][CH:24]([S:26]([C:29]1[CH:30]=[C:31]([C:35]2[N:43]3[C:38]([CH:39]=[N:40][C:41](O)=[N:42]3)=[CH:37][CH:36]=2)[CH:32]=[CH:33][CH:34]=1)(=[O:28])=[O:27])[CH3:25]>>[Cl:22][C:16]1[CH:17]=... | 1 |
C(C)(C)C1=CC(=CC(=C1)CCB1C2CCCC1CCC2)OC.C(C)(C)(C)[Si](C)(C)OCC(CC\C(=C/I)\C)=C>C1CCCO1.[OH-].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].[NH4+]>C(C)(C)(C)[Si](C)(C)OCC(CC\C(=C/CCC1=CC(=CC(=C1)OC)C(C)C)\C)=C | 3 |
C(C)(=O)N1CC2=CC(=CC(=C2CC1)[C@H]1N(CCC1)C(=O)OC(C)(C)C)C=1C=C2C(=NC1)NC=C2C>ClCCl.C(=O)(C(F)(F)F)O>CC1=CNC2=NC=C(C=C21)C2=CC(=C1CCN(CC1=C2)C(C)=O)[C@H]2NCCC2 | 3 |
BrCCCl.C1(CC(CCC1)C(=O)OC)C(=O)OC>>COC(=O)C1(CC(CCC1)C(=O)OC)CCCl | 5 |
C(C(CCCC)C([O-])=O)C.[Na+:11].[CH3:12][O:13][C:14]1[CH:15]=[C:16]([CH:39]=[CH:40][C:41]=1[O:42][CH2:43][C:44]1[N:45]=[C:46]([C:50]2[CH:55]=[CH:54][CH:53]=[CH:52][CH:51]=2)[O:47][C:48]=1[CH3:49])[CH2:17][N:18]1[C:30]2[CH:29]=[CH:28][CH:27]=[C:26]([O:31][CH2:32][CH2:33][CH:34]([CH3:38])[C:35]([OH:37])=[O:36])[C:25]=2[C:2... | 1 |
ClC1=CC=C(C=C1)C(C=1C=C2C(=CC(=NC2=CC1)O)Br)C1=CC=C(C=C1)Cl.FC(C(=O)O)(F)F.FC(CN1CCC(CC1)N)(F)F>>ClC1=CC=C(C=C1)C(C=1C=C2C(=CC(=NC2=CC1)O)NC1CCN(CC1)CC(F)(F)F)C1=CC=C(C=C1)Cl | 5 |
[N+:1]([C:4]1[CH:31]=[CH:30][C:7]([O:8][CH2:9][CH2:10][N:11]2[CH2:16][CH2:15][CH:14]([C:17]([C:19]3[CH:24]=[CH:23][C:22]([NH:25][S:26]([CH3:29])(=[O:28])=[O:27])=[CH:21][CH:20]=3)=[O:18])[CH2:13][CH2:12]2)=[CH:6][CH:5]=1)([O-])=O.O.O.[Sn](Cl)Cl>C(O)C>[NH2:1][C:4]1[CH:5]=[CH:6][C:7]([O:8][CH2:9][CH2:10][N:11]2[CH2:12][C... | 1 |
[C:1]([NH:24][CH2:25][CH2:26][CH2:27][CH2:28][C@H:29]([NH:37][C:38](=[O:45])/[CH:39]=[CH:40]/[C:41]([O:43][CH3:44])=[O:42])[C:30]([O:32]C(C)(C)C)=[O:31])(=[O:23])[CH2:2][CH2:3]/[CH:4]=[CH:5]\[CH2:6]/[CH:7]=[CH:8]\[CH2:9]/[CH:10]=[CH:11]\[CH2:12]/[CH:13]=[CH:14]\[CH2:15]/[CH:16]=[CH:17]\[CH2:18]/[CH:19]=[CH:20]\[CH2:21]... | 1 |
[Cl:1]C1SC(C2C=CC=CC=2)=NN=1.N[C:14]1[S:18][N:17]=[C:16]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[N:15]=1>>[Cl:1][C:14]1[S:18][N:17]=[C:16]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[N:15]=1 | 1 |
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