Datasets:
Derify
/
ReactionSmiles

Dataset card Data Studio Files
xet
 Community
1
smiles
stringlengths
15
6.12k
source_id
int64
1
5
OC=1C=NC=CC1.COC=1C=C(CNC2=NC(=CC=3N2N=C(N3)C=3OC=CC3)CO)C=CC1OC>C1CCCO1.C(#N)C=P(CCCC)(CCCC)CCCC>COC=1C=C(CNC2=NC(=CC=3N2N=C(N3)C=3OC=CC3)COC=3C=NC=CC3)C=CC1OC
3
[CH:1]1[CH2:5][CH:4]=[CH:3][CH:2]=1.[H-].[Na+].Cl[CH2:9][CH2:10][CH2:11][Si:12]([O:19][CH2:20][CH3:21])([O:16][CH2:17][CH3:18])[O:13][CH2:14][CH3:15]>O1CCCC1>[C:2]1([CH2:9][CH2:10][CH2:11][Si:12]([O:13][CH2:14][CH3:15])([O:19][CH2:20][CH3:21])[O:16][CH2:17][CH3:18])[CH2:1][CH:5]=[CH:4][CH:3]=1
1
[N+](=O)([O-])C=1C(=NC=CC1)CN1N=C(C=C1)C1=CC=CC=C1>CCO[H].[HH].[Pd]>C1(=CC=CC=C1)C1=NN(C=C1)CC1=NC=CC=C1N
3
C(C)(C)(C)OC(C(=O)OCC)C1=C(SC(=C1C1=CCC(CC1)(C)C)C1=CC=CC=C1)C>>C(C)(C)(C)OC(C(=O)O)C1=C(SC(=C1C1=CCC(CC1)(C)C)C1=CC=CC=C1)C
5
C=C(C)C1CC(CC1)=O>[O].C1(=CC=CC=C1)[SiH3].C/C(=C\C(=O)C)/O.C/C(=C/C(=O)C)/O.[Co]>OC(C)(C)C1CC(CC1)=O
3
C(C)(=O)N1CC2(CS(C2)(=O)=O)C2=CC=C(C=C12)N1CCOCC1>CO[H].Cl>N1(CCOCC1)C1=CC=C2C(=C1)NCC21CS(C1)(=O)=O
3
[H-].[Na+].[CH3:3][O:4][CH2:5][CH2:6][OH:7].[Br:8][C:9]1[CH:10]=[N:11][C:12](Cl)=[N:13][CH:14]=1>C1COCC1>[Br:8][C:9]1[CH:10]=[N:11][C:12]([O:7][CH2:6][CH2:5][O:4][CH3:3])=[N:13][CH:14]=1
2
[Br:1][C:2]1[CH:19]=[CH:18][C:5]2[C:6]([CH:15]([CH3:17])[CH3:16])=[N:7][C:8]3[CH:9]=[CH:10][NH:11][C:12](=[O:14])[C:13]=3[C:4]=2[CH:3]=1.C1C(=O)N([I:27])C(=O)C1>CN(C=O)C.CCOC(C)=O>[Br:1][C:2]1[CH:19]=[CH:18][C:5]2[C:6]([CH:15]([CH3:16])[CH3:17])=[N:7][C:8]3[C:9]([I:27])=[CH:10][NH:11][C:12](=[O:14])[C:13]=3[C:4]=2[CH:3...
1
[C:1]([C:5]1[CH:6]=[C:7]([P:17]([C:25]2[CH:30]=[C:29]([C:31]([CH3:34])([CH3:33])[CH3:32])[C:28]([O:35][CH3:36])=[C:27]([C:37]([CH3:40])([CH3:39])[CH3:38])[CH:26]=2)[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=2[PH2:24])[CH:8]=[C:9]([C:13]([CH3:16])([CH3:15])[CH3:14])[C:10]=1[O:11][CH3:12])([CH3:4])([CH3:3])[CH3:2].[CH2:...
1
[NH2:1][C:2]1[C:7]2[C:8](=[O:21])[N:9]([C:13]3[CH:18]=[CH:17][C:16](I)=[C:15]([Cl:20])[CH:14]=3)[CH2:10][CH2:11][O:12][C:6]=2[N:5]=[CH:4][N:3]=1.CC1(C)C(C)(C)OB([C:30]2[CH:31]=[N:32][N:33]([CH2:35][C:36]([O:38][CH2:39][CH3:40])=[O:37])[CH:34]=2)O1.[C:42]([O-])([O-])=O.[K+].[K+]>O1CCOCC1.O.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC...
2
C(C)(C)(C)OC(CC/C=C/C1=C(CN2CCN(CC2)C(=O)OC(C)(C)C)C=CC(=C1)C(F)(F)F)=O>CO[H].[HH].[Pd]>C(C)(C)(C)OC(CCCCC1=C(CN2CCN(CC2)C(=O)OC(C)(C)C)C=CC(=C1)C(F)(F)F)=O
3
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)O.N[C@@H]1C([C@@H](C1)C(=O)N1CCCCC1)(C)C>>C(C)(=O)O[C@@H]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)C)C(N[C@@H]5C([C@@H](C5)C(=O)N5CCCCC5)(C)C)=O)C)C)(C)C
5
[CH:1]1([N:4]2[C:8]([C:9]3[CH:14]=[CH:13][N:12]=[CH:11][CH:10]=3)=[N:7][N:6]=[C:5]2[CH2:15]O)[CH2:3][CH2:2]1.[CH2:17]([O:19][C:20](=[O:31])[CH:21](P(OCC)(OCC)=O)[CH3:22])[CH3:18].C1CCN2C(=NCCC2)CC1>C(#N)C.O=[Mn]=O>[CH2:17]([O:19][C:20](=[O:31])[C:21]([CH3:22])=[CH:15][C:5]1[N:4]([CH:1]2[CH2:2][CH2:3]2)[C:8]([C:9]2[CH:1...
1
C1(C=2C(C(N1)=O)=CC=CC2)=O.[N+](=O)([O-])C1=CC=C(OCC(C)OS(=O)(=O)C2=CC=C(C)C=C2)C=C1>N(C)(C)C=O.[K]>[N+](=O)([O-])C1=CC=C(OCC(C)N2C(C=3C(C2=O)=CC=CC3)=O)C=C1
3
FCC=1C=C(C=C(C(=O)OC)C1)C(=O)OC>C1CCCO1.[Na+].[BH4-]>FCC=1C=C(C(=O)OC)C=C(C1)CO
3
Cl[C:2]1[N:7]=[C:6]([NH:8][C:9]2[N:14]=[CH:13][C:12]3[N:15]=[C:16]([CH3:24])[N:17]([CH:18]([CH3:23])[C:19]([F:22])([F:21])[F:20])[C:11]=3[CH:10]=2)[CH:5]=[CH:4][N:3]=1.[CH:25]1([S:28]([N:31]2[CH:35]=[C:34](B3OC(C)(C)C(C)(C)O3)[CH:33]=[N:32]2)(=[O:30])=[O:29])[CH2:27][CH2:26]1.C(=O)([O-])[O-].[Na+].[Na+].O1CCOCC1>C1C=CC...
2
C(C1=CC=CC=C1)OC[C@@H](CNC)O>C1CCCO1.CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC>C(C1=CC=CC=C1)OC[C@H]1N(S(N(C1)C)(=O)=O)C(=O)OC
3
CI.ClC1=C(C=C(OC2=CC=C(CCOC=3NC=C(C(N3)=O)CC(F)(F)F)C=C2)C=C1)C(F)(F)F>ClCCl.C(C)(C)N(C(C)C)CC>ClC1=C(C=C(OC2=CC=C(CCOC=3N(C=C(C(N3)=O)CC(F)(F)F)C)C=C2)C=C1)C(F)(F)F
3
[Cl:1][C:2]1[CH:39]=[CH:38][C:5]([CH2:6][N:7]2[C:15]([C:16]3[CH:33]=[CH:32][C:19]([O:20][C:21]4[CH:30]=[CH:29][CH:28]=[C:27]5[C:22]=4[CH2:23][CH2:24][CH2:25][C:26]5=[O:31])=[CH:18][CH:17]=3)=[C:14]3[C:9]([C:10]([C:34]([F:37])([F:36])[F:35])=[CH:11][CH:12]=[CH:13]3)=[N:8]2)=[C:4]([F:40])[CH:3]=1.[H-].[H-].[H-].[H-].[Li+...
1
C(C)OC(C(C(C)=O)CC1=CC(=CC=C1)Cl)=O.ClC=1C=C(CC2=C(N=C3N(C2=O)N=C(N3)CN3CCN(CC3)C=3SC=CN3)C)C=CC1>C1(=CC=CC=C1)C>ClC=1C=C(CC2=C(NC=3N(C2=O)N=C(N3)C(C)N3CCN(CC3)C3=C(C(=CC=C3)C)C)C)C=CC1
3
FC1=CC=C(C=C1)C1=NC=2C(=NC(=CN2)C(=O)OC)N1C>O.CO[H].[OH-].[Li+]>FC1=CC=C(C=C1)C1=NC=2C(=NC(=CN2)C(=O)O)N1C
3
COC=1C=C2C(=CC=NC2=CC1OC)OC1=C(C2=CC=C(C=C2C=C1)Br)F>>COC=1C=C2C(=CC=NC2=CC1OC)OC=1C(=C2C=CC(=CC2=CC1)N)F
5
C(=O)([O-])[O-].[K+].[K+].[CH2:7]([N:14]([CH2:18][CH2:19]Cl)[CH2:15][CH2:16]Cl)[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.[C:21]([O:29][CH2:30][CH3:31])(=[O:28])[CH2:22][C:23]([O:25][CH2:26][CH3:27])=[O:24]>[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.CN(C)C=O>[CH2:30]([O:29][C:21]([C:22]1([C:23]([O:25][CH2:26][CH3:27])=[O:24])[...
1
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]3[C:12]([N:15]4[CH2:20][CH2:19][CH:18]([C:21]5[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=5)[CH2:17][CH2:16]4)=[N:13][N:14]=[C:10]3[CH2:9][NH:8][CH2:7][C:6]=2[CH:27]=1.C(N(CC)CC)C.[CH3:35][S:36](Cl)(=[O:38])=[O:37]>ClCCl.O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]3[C:12]([N:15]4[CH2:20][CH2:1...
1
[CH3:1][N:2]1[C:11](=[O:12])[C:10]2[N:9]([CH2:13][C:14]3[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=3[C:20]#[N:21])[C:8]([Cl:22])=[N:7][C:6]=2[NH:5][C:3]1=[O:4].[CH3:23][O:24][C:25]1[CH:30]=[CH:29][C:28]([CH2:31][CH2:32]O)=[CH:27][CH:26]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O>O1CCCC1>[CH3:1][N:2]1[C:11...
2
C(C1=CC=CC=C1)OC(NC1=C(C=C(C=C1)CO)OC(F)(F)F)=O>c3c(P(c1ccccc1)c2ccccc2)cccc3.BrN1C(CCC1=O)=O.O1CCOCC1>C(C1=CC=CC=C1)OC(NC1=C(C=C(C=C1)CBr)OC(F)(F)F)=O
3
[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[C:4]([F:9])[CH:3]=1.ClC([O:13][C:14]1[CH:19]=[CH:18][C:17]([N+:20]([O-])=O)=[CH:16][CH:15]=1)=O.C(Cl)Cl.[CH2:26](N(CC)CC)C.Cl.CN[C@@H]1CC[C@H:39]([OH:42])CC1>O>[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH:6][C:39](=[O:42])[N:20]([CH:17]2[CH2:16][CH2:15][CH:14]([OH:13])[CH2:19][CH2:18]2)[C...
2
[C:1]([NH:4][C:5]1([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[CH2:10][CH2:9][N:8]([CH2:11][CH2:12][CH:13]([C:16]2[CH:21]=[CH:20][C:19]([Cl:22])=[C:18]([Cl:23])[CH:17]=2)[CH2:14][NH2:15])[CH2:7][CH2:6]1)(=[O:3])[CH3:2].[F:30][C:31]([F:45])([F:44])[C:32]1[CH:33]=[C:34]([CH:37]=[C:38]([C:40]([F:43])([F:42])[F:41])[CH...
1
[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[CH:4][C:3]=1[O:9][CH3:10].[N:11]([O-])=O.[Na+].O.O.[Sn](Cl)Cl>Cl.O>[Br:1][C:2]1[CH:8]=[CH:7][C:5]([NH:6][NH2:11])=[CH:4][C:3]=1[O:9][CH3:10]
1
CC(CCC(=O)C1=CC=C(C=C1)C(F)(F)F)C>>CC(CCC(O)C1=CC=C(C=C1)C(F)(F)F)C
5
Br[C:2]1[CH:27]=[CH:26][C:5]2[N:6]([CH:19]([CH2:24][CH3:25])[C:20]([O:22]C)=[O:21])[C:7](=[N:9][C:10](=[O:18])[C:11]3[CH:16]=[CH:15][C:14]([CH3:17])=[CH:13][CH:12]=3)[S:8][C:4]=2[CH:3]=1.[F:28][C:29]1[C:34]([F:35])=[CH:33][CH:32]=[CH:31][C:30]=1B(O)O.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>CN(C)C=O.C1C=CC([P]([Pd]([P](C2C...
2
COC(OC)=O.NC=1C=C(CCC(=O)O)C=CC1>>CNC=1C=C(C=CC1)CCC(=O)O
5
C(C)OC(=O)C=1C=NNC1.ClC=1C=NC2=CC=C(C=C2C1)CCl>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)OC(=O)C=1C=NN(C1)CC=1C=C2C=C(C=NC2=CC1)Cl
3
FC1=CC=C(C=C1)[Mg]Br.CON(C(=O)C=1N=C(OC1)[C@H]1N(C[C@@H]2N(C1)CCC2)C(=O)OC(C)(C)C)C>>FC1=CC=C(C=C1)C(=O)C=1N=C(OC1)[C@H]1N(C[C@@H]2N(C1)CCC2)C(=O)OC(C)(C)C
5
Cl.OC=1C(=CC2=C(CN3CCC4=C(C3C2)C=C(C(=C4)OC)OC)C1)OC.COC=1C=C(C=CC(=O)Cl)C=CC1OC>c1ccncc1>COC=1C(=CC2=C(C3CC4=C(CN3CC2)C=C(C(=C4)OC)OC(C=CC4=CC(=C(C=C4)OC)OC)=O)C1)OC
3
C1(=CC=CC=C1)B(O)O.BrC1=CC=2C(C3=CC(=CC=C3NC2C=C1)Br)(C)C>C1(=CC=CC=C1)C.C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CC1(C2=CC(=CC=C2NC=2C=CC(=CC12)C1=CC=CC=C1)C1=CC=CC=C1)C
3
COC=1C=C(C=CC1OC)CC(C(F)(F)F)=O>O.CCO[H].Cl.NO.C(C)(=O)[O-].[Na+]>COC=1C=C(C=CC1OC)CC(C(F)(F)F)=NO
3
OC1=C2C(=CCC2=CC=C1)C1=C(C=CC2=CC=CC=C12)O>CO[H].[HH].[Pd]>OC=1C=CC=C2CCC(C12)C1=C(C=CC2=CC=CC=C12)O
3
[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]2[N:9]([CH3:13])[CH:10]=[CH:11][N:12]=2)[C:3]=1[N:14]1[CH:18]=[C:17]([C:19](OCC)=[O:20])[C:16]([CH3:24])=[N:15]1.N1C=CC=N1>>[F:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]2[N:9]([CH3:13])[CH:10]=[CH:11][N:12]=2)[C:3]=1[N:14]1[CH:18]=[C:17]([CH2:19][OH:20])[C:16]([CH3:24])=[N:15]1
2
[CH:1]([CH:4]1[C:9]2=[CH:10][C:11]3[CH:12]=[CH:13][C:14]([S:17][CH3:18])=[CH:15][C:16]=3[N:8]2[CH2:7][CH2:6][NH:5]1)([CH3:3])[CH3:2].Cl[C:20]1[N:25]=[C:24]([C:26]([F:29])([F:28])[F:27])[CH:23]=[CH:22][N:21]=1.CCN(C(C)C)C(C)C>CC(O)C>[CH:1]([CH:4]1[C:9]2=[CH:10][C:11]3[CH:12]=[CH:13][C:14]([S:17][CH3:18])=[CH:15][C:16]=3...
1
[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([N+:9]([O-:11])=[O:10])=[CH:4][C:3]=1[CH2:12][C:13]([OH:15])=[O:14].S(Cl)(Cl)(=O)=O.[CH2:21](O)[CH3:22]>>[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([N+:9]([O-:11])=[O:10])=[CH:4][C:3]=1[CH2:12][C:13]([O:15][CH2:21][CH3:22])=[O:14]
1
[Cl:1][CH:2]([CH3:7])[C:3]([NH:5][OH:6])=[NH:4].C(N(CC)CC)C.[CH3:15][C:16]1[CH:17]=[C:18]([CH:22]=[CH:23][CH:24]=1)[C:19](Cl)=O>C(Cl)Cl>[Cl:1][CH:2]([C:3]1[N:4]=[C:15]([C:16]2[CH:17]=[C:18]([CH3:19])[CH:22]=[CH:23][CH:24]=2)[O:6][N:5]=1)[CH3:7]
1
COC(C(CNCCNC(=O)OC(C)(C)C)N1C(C2=CC=CC=C2C1=O)=O)=O>ClCCl.CCN(CC)CC.ClC(=O)OCC>COC(C(CN(C(=O)OCC)CCNC(=O)OC(C)(C)C)N1C(C2=CC=CC=C2C1=O)=O)=O
3
ClC=1C=C(C=CC1)CC1=C(C(=CS1)C(=O)OC)OCCO[Si](C)(C)C(C)(C)C>>ClC=1C=C(C=CC1)CC1=C(C(=CS1)C(=O)O)OCCO[Si](C)(C)C(C)(C)C
5
[CH2:1]([CH2:5][C:6](=O)[CH3:7])[C:2]([CH3:4])=O.[NH2:9][CH2:10][CH2:11][N:12]1[CH2:16][CH2:15][CH2:14][C:13]1=[O:17]>CO>[CH3:4][C:2]1[N:9]([CH2:10][CH2:11][N:12]2[CH2:16][CH2:15][CH2:14][C:13]2=[O:17])[C:6]([CH3:7])=[CH:5][CH:1]=1
1
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[CH2:13][CH2:12][NH:11][CH2:10][CH2:9]1.Cl[CH2:15][CH2:16][CH:17]1[O:21][C:20](=[O:22])[N:19]([CH3:23])[CH2:18]1.C(=O)([O-])[O-].[Na+].[Na+].[I-].[K+]>C(O)CCC.CC(O)C>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[CH2:13][CH2:12][N:11]([CH2:15][CH2:16][CH:17]2[O:21...
1
[NH2:1][CH2:2][C@@H:3]([OH:33])[C@@H:4]([NH:12][C:13](=[O:32])[C:14]1[CH:19]=[C:18]([O:20][CH2:21][CH2:22][CH2:23][CH2:24][CH3:25])[CH:17]=[C:16]([N:26]2[CH2:30][CH2:29][CH2:28][C:27]2=[O:31])[CH:15]=1)[CH2:5][C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].[CH3:48][CH2:49][CH2:50][C:51](...
1
CI.ClC=1C=2N(C=CN1)C(=NC2)[C@H]2CN(CCC2)C(=O)OCC2=CC=CC=C2>C1CCCO1.C(CCC)[Li].[Cl-].[NH4+]>ClC=1C=2N(C(=CN1)C)C(=NC2)[C@H]2CN(CCC2)C(=O)OCC2=CC=CC=C2
3
C[NH3+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C.F[P-](F)(F)(F)(F)F.Cl.COC(C(\C=C\C1=CC=C2C=CC(=NC2=C1)[C@@H](C)N)(C)C)=O.C(C)(C)(C)OC(=O)N[C@H](C(=O)N[C@H](C(=O)N1N[C@@H](CCC1)C(=O)O)C)C(C)C>>COC(C(\C=C\C1=CC=C2C=CC(=NC2=C1)[C@@H](C)NC(=O)[C@H]1NN(CCC1)C([C@H](C)NC([C@H](C(C)C)NC(=O)OC(C)(C)C)=O)=O)(C)...
5
[Cl:1][C:2]1[CH:3]=[C:4]([C:12]2[O:16][N:15]=[C:14]([C:17]3[C:27]4[O:26][CH2:25][CH2:24][N:23]([C:28]([O:30][C:31]([CH3:34])([CH3:33])[CH3:32])=[O:29])[CH:22]([CH2:35][CH2:36][CH2:37][C:38]([O:40]CC)=[O:39])[C:21]=4[CH:20]=[CH:19][CH:18]=3)[N:13]=2)[CH:5]=[CH:6][C:7]=1[O:8][CH:9]([CH3:11])[CH3:10].[OH-].[Na+]>C(O)C>[Cl...
2
BrC1=CC2=C(C=3N(CCO2)C=CN3)C=C1>N(C)(C)C=O.O.IN1C(CCC1=O)=O>BrC1=CC2=C(C=3N(CCO2)C(=C(N3)I)I)C=C1
3
C(#N)\N=C(\NC[C@H]1CN(C(O1)=O)C1=CC(=C(C=C1)C1=CC=NN1C)F)/SC>CCO[H].N>C(#N)/N=C(/NC[C@H]1CN(C(O1)=O)C1=CC(=C(C=C1)C1=CC=NN1C)F)\N
3
CN1C(N(C(C=2C1=CN(C2C=2SC=C(N2)C(=O)OCC)COCC[Si](C)(C)C)=O)C)=O>C1CCCO1.[Na+].[BH4-].CCO[H].[Cl-].[Li+]>OCC=1N=C(SC1)C=1N(C=C2N(C(N(C(C21)=O)C)=O)C)COCC[Si](C)(C)C
3
[NH2:1][CH2:2][CH2:3][S:4]([OH:7])(=[O:6])=[O:5].FC(F)(F)C([N:12]([C:29]1[CH:39]=[CH:38][C:32]([CH:33]=[CH:34][C:35](Cl)=[O:36])=[CH:31][CH:30]=1)[CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH3:28])=O.[OH-].[Na+].Cl>O.C(O)C.C(N(CC)CC)C>[CH2:13...
1
C(OC(=O)[NH:7][CH2:8][CH2:9][O:10][C:11]1[C:20]2[C:15](=[CH:16][C:17]([F:21])=[CH:18][CH:19]=2)[C:14]([O:22]CC2C=CC=CC=2)=[N:13][C:12]=1[C:30]1[CH:35]=[CH:34][C:33]([Cl:36])=[C:32]([Cl:37])[CH:31]=1)(C)(C)C.[F:39][C:40]([F:45])([F:44])[C:41]([OH:43])=[O:42].C(Cl)Cl>>[F:39][C:40]([F:45])([F:44])[C:41]([OH:43])=[O:42].[N...
1
ClC=1C=C(C=CC1Cl)[N+](=O)[O-].ClC=1C=CC(=NC1)O>C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.CN(C(C)=O)C>ClC=1C=CC(=NC1)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl
3
C(N(CC)CC)C.Br[C:9]1[CH:10]=[C:11]2[C:16](=[C:17](Br)[C:18]=1[O:19][CH3:20])[CH2:15][N:14]([C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[C@@:13]([CH3:32])([C:29]([OH:31])=[O:30])[CH2:12]2>CO.[Pd]>[C:25]([O:24][C:22]([N:14]1[C@@:13]([CH3:32])([C:29]([OH:31])=[O:30])[CH2:12][C:11]2[C:16](=[CH:17][C:18]([O:19][...
1
[N:1]1([C:6]2[CH:42]=[CH:41][C:9]([CH2:10][C:11]3[C:12](Cl)=[N:13][C:14]4[C:19]([C:20]=3[Cl:21])=[CH:18][C:17]([C:22]([C:34]3[N:38]([CH3:39])[CH:37]=[N:36][CH:35]=3)([C:24]3[CH:25]=[N:26][C:27]([C:30]([F:33])([F:32])[F:31])=[CH:28][CH:29]=3)[OH:23])=[CH:16][CH:15]=4)=[CH:8][CH:7]=2)[CH:5]=[CH:4][CH:3]=[N:2]1.[NH:43]1[C...
1
C(C)(C)(C)OC(=O)N1CCC(CC1)=O.FC1=CC=C(N)C=C1>>C(C)(C)(C)OC(=O)N1CCC(CC1)NC1=CC=C(C=C1)F
5
CS(=O)(=O)OC>C1CCCO1.C(CCC)[Li].CCCCCC.P(=O)(OCC)(OCC)Cl>COS(=O)(=O)CP(=O)(OCC)OCC
3
O=CCC(C1=CC=C(C=C1)C(F)(F)F)C1=CNC2=C(C=CC=C12)NS(=O)(=O)C>>C(#N)C(CC(C1=CC=C(C=C1)C(F)(F)F)C1=CNC2=C(C=CC=C12)NS(=O)(=O)C)F
5
Br[CH:2]1[C:15]2[C:10](=[C:11]([OH:16])[CH:12]=[CH:13][CH:14]=2)[C:9](=[O:17])[C:8]2[C:7]([OH:18])=[CH:6][CH:5]=[CH:4][C:3]1=2.[SH:19][CH2:20][CH2:21][C:22]([O:24][CH3:25])=[O:23]>ClCCl>[CH3:25][O:24][C:22]([CH2:21][CH2:20][S:19][CH:2]1[C:15]2[C:10](=[C:11]([OH:16])[CH:12]=[CH:13][CH:14]=2)[C:9](=[O:17])[C:8]2[C:7]([OH...
1
ClC=1C=C(C#N)C=CC1.BrC=1C=CC(=C(C(=O)NC)C1)C>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+]>BrC1=CC=C2C=C(NC(C2=C1)=O)C1=CC(=CC=C1)Cl
3
ClC1=C(CN2N=C(C=C2C=O)OC(C)C)C=CC(=C1)Cl>N(C)(C)C=O.C1CCCO1.[H-].[Na+].C(C)OP(=O)(OCC)CC(=O)OCC>ClC1=C(CN2N=C(C=C2/C=C/C(=O)OCC)OC(C)C)C=CC(=C1)Cl
3
C(C)(C)(C)OC(=O)N1CCC(CC1)CO.ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.NC1=C(C=CC=C1)C=1SC(=C(N1)C)C(=O)NC>>CC=1N=C(SC1C(=O)NC)C1=C(C=CC=C1)NC(=O)OCC1CCN(CC1)C(=O)OC(C)(C)C
5
ClC1=C(C(=NC(=N1)NCC1=C(C=C(C=C1)OC)OC)NNC(=O)C1CN(CCC1)C(=O)OC(C)(C)C)C>C[Si](C)(C)C(C(=O)N)[Si](C)(C)C>ClC1=C(C=2N(C(=N1)NCC1=C(C=C(C=C1)OC)OC)N=C(N2)C2CN(CCC2)C(=O)OC(C)(C)C)C
3
[C:1]1([CH2:7][O:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][O:14][CH2:15][CH2:16][O:17][CH2:18][CH2:19][O:20][CH2:21][CH2:22][O:23][CH2:24][CH2:25][OH:26])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:27]1([CH3:37])[CH:32]=[CH:31][C:30]([S:33](Cl)(=[O:35])=[O:34])=[CH:29][CH:28]=1.C(N(CC)CC)C>ClCCl>[CH3:37][C:27]1[CH:32]=[CH:31][...
1
N1CC(C1)N1C(N(CC1)C1=C2C=NN(C2=CC=C1)C1=C(C=CC=C1)F)=O>>C(C)S(=O)(=O)N1CC(C1)N1C(N(CC1)C1=C2C=NN(C2=CC=C1)C1=C(C=CC=C1)F)=O
5
Br[C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[N:7]([CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1)[CH:6]=[C:5]2[CH2:18][C:19]([OH:21])=[O:20].[O:22]1[C:26](B(O)O)=[CH:25][C:24]2[CH:30]=[CH:31][CH:32]=[CH:33][C:23]1=2>>[O:22]1[C:23]2[CH:33]=[CH:32][CH:31]=[CH:30][C:24]=2[CH:25]=[C:26]1[C:2]1[CH:3]=[C:4]2[C:8](=[C...
1
[CH2:1]([O:8][C:9]1[CH:18]=[C:17]2[C:12]([CH2:13][CH2:14][N:15]=[C:16]2[C:19]2([C:22]3[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=3[Cl:28])[CH2:21][CH2:20]2)=[CH:11][C:10]=1[O:29][CH3:30])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.CC(C)COC(N1CCC[C@H]1C(O[BH-](OC(=O)[C@@H]1CCCN1C(OCC(C)C)=O)OC(=O)[C@@H]1CCCN1C(OCC(C)C)=O)=O)=O.[...
1
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([C:14]2[CH:21]=[CH:20][CH:19]=[CH:18][C:15]=2[C:16]#[N:17])[CH2:10][CH2:9]1)=O)(C)(C)C.[ClH:22]>C(OCC)(=O)C>[ClH:22].[NH:8]1[CH2:13][CH2:12][CH:11]([C:14]2[CH:21]=[CH:20][CH:19]=[CH:18][C:15]=2[C:16]#[N:17])[CH2:10][CH2:9]1
1
[CH2:1]([NH:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C=O.[C:17](O[BH-](OC(=O)C)OC(=O)C)(=O)C.C(=O)(O)[O-].[Na+]>CO>[CH2:1]([N:8]([CH3:17])[CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1
2
C([O:3][CH2:4][CH2:5][N:6]([C:9]1[CH:10]=[N:11][CH:12]=[CH:13][CH:14]=1)[CH:7]=[O:8])=O.C(=O)(O)[O-].[Na+].O1CCCC1>O>[OH:3][CH2:4][CH2:5][N:6]([C:9]1[CH:10]=[N:11][CH:12]=[CH:13][CH:14]=1)[CH:7]=[O:8]
1
[C:1]([O:5][C:6](=[O:16])[NH:7][C:8]1[CH:9]=[N:10][C:11]([Cl:15])=[CH:12][C:13]=1[I:14])([CH3:4])([CH3:3])[CH3:2].[H-].[Na+].I[CH3:20]>CN(C=O)C>[C:1]([O:5][C:6](=[O:16])[N:7]([C:8]1[CH:9]=[N:10][C:11]([Cl:15])=[CH:12][C:13]=1[I:14])[CH3:20])([CH3:4])([CH3:2])[CH3:3]
1
ClC1C=C(N2CCN(C(C3N(C4C=CC=CC=4)N=C(C)C=3)=O)CC2)C=CC=1.[O:28]1[C:32]2[CH:33]=[CH:34][CH:35]=[C:36]([N:37]3[CH2:42][CH2:41][NH:40][CH2:39][CH2:38]3)[C:31]=2[O:30][CH2:29]1.[CH3:43][C:44]1[CH:45]=[C:46]([C:56](O)=[O:57])[N:47]([C:49]2[CH:50]=[C:51]([CH3:55])[CH:52]=[CH:53][CH:54]=2)[N:48]=1>>[O:28]1[C:32]2[CH:33]=[CH:34...
2
ClC1=C(C=NC2=C(C=C(C=C12)[N+](=O)[O-])Cl)C#N.N[C@H](CCO)C1=CC=CC=C1>C(C)(C)O>ClC=1C=C(C=C2C(=C(C=NC12)C#N)NC(CCO)C1=CC=CC=C1)[N+](=O)[O-]
3
[OH:1][C@@H:2]1[C@H:8]2[C@H:9]3[C@H:18]([CH2:19][CH2:20][C@:5]2([CH2:6][CH3:7])[C:4](=[O:22])[CH2:3]1)[C@@H:17]1[C:12](=[CH:13][C:14](=[O:21])[CH2:15][CH2:16]1)[CH2:11][CH2:10]3.[C:23](Cl)(=[O:30])[C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1.O>N1C=CC=CC=1>[C:23]([O:1][C@@H:2]1[C@H:8]2[C@H:9]3[C@H:18]([CH2:19][CH2:20]...
1
CC1C=CC(S(O[CH2:12][CH:13]2[O:18][C:17]3[CH:19]=[C:20]([S:23]([CH3:26])(=[O:25])=[O:24])[CH:21]=[CH:22][C:16]=3[O:15][CH2:14]2)(=O)=O)=CC=1.[CH2:27]([NH:29][CH2:30][CH3:31])[CH3:28]>C(#N)C>[CH2:27]([N:29]([CH2:12][CH:13]1[O:18][C:17]2[CH:19]=[C:20]([S:23]([CH3:26])(=[O:24])=[O:25])[CH:21]=[CH:22][C:16]=2[O:15][CH2:14]1...
1
C[O:2][C:3](=[O:30])[C:4]1[CH:9]=[CH:8][C:7]([CH2:10][CH2:11][CH2:12][N:13]2[C:17](=[O:18])[CH2:16][CH2:15][CH:14]2[CH2:19][CH2:20][CH:21]([OH:29])[CH2:22][C:23]2[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=2)=[CH:6][CH:5]=1.[OH-].[Na+]>CO>[OH:29][CH:21]([CH2:22][C:23]1[CH:24]=[CH:25][CH:26]=[CH:27][CH:28]=1)[CH2:20][CH2:19][...
1
C(CCC)N1C(C=C(C=C1)C=CC(=O)OCC)=O>CCO[H].[HH].[Pd]>C(CCC)N1C(C=C(C=C1)CCC(=O)OCC)=O
3
Cl.CNOC.S1C(=CC=C1)S(=O)(=O)NC=1C=CC=C2C=C(NC12)C(=O)O>N(C)(C)C=O.CCN(CC)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>CON(C(=O)C=1NC2=C(C=CC=C2C1)NS(=O)(=O)C=1SC=CC1)C
3
C(C1=CC=CC=C1)OCC(=O)OC1=C(C(=C(C=C1[N+](=O)[O-])OC)OC)OC>>OCC=1OC2=C(N1)C=C(C(=C2OC)OC)OC
5
[CH3:1][CH:2]([C@H:4]([NH2:23])[C:5]([O:7][CH2:8][CH2:9][O:10][CH2:11][N:12]1[C:16]2[NH:17][C:18]([NH2:22])=[N:19][C:20](=[O:21])[C:15]=2[N:14]=[CH:13]1)=[O:6])[CH3:3].[C:24]([OH:31])(=[O:30])/[CH:25]=[CH:26]\[C:27]([OH:29])=[O:28]>C(O)C>[CH3:3][CH:2]([C@H:4]([NH2:23])[C:5]([O:7][CH2:8][CH2:9][O:10][CH2:11][N:12]1[C:16...
2
ClCC(CC(=O)OCC)=O.NC(C(CC1=CC=C(C=C1)OC)NC(OC(C)(C)C)=O)=S>O.CCO[H].C(C)(=O)OCC>C(C)(C)(C)OC(=O)NC(CC1=CC=C(C=C1)OC)C=1SC=C(N1)CC(=O)OCC
3
[CH3:1][N:2]([S:26]([C:29]1[S:30][CH:31]=[CH:32][CH:33]=1)(=[O:28])=[O:27])[C:3]1[CH:4]=[C:5]([O:21][C:22]([F:25])([F:24])[F:23])[CH:6]=[C:7]2[C:11]=1[NH:10][C:9]([C:12]1[S:13][CH:14]([CH2:17][C:18]([OH:20])=O)[CH2:15][N:16]=1)=[CH:8]2.Cl.C[N:36](C)CCCN=C=NCC.CN(C)C=O>O>[CH3:1][N:2]([S:26]([C:29]1[S:30][CH:31]=[CH:32][...
1
CI.C1(CC1)C1=NC2=C(N1)C=C(C=C2C(=O)OC)C=2C(=NOC2C)C>>C1(CC1)C1=NC2=C(N1C)C(=CC(=C2)C=2C(=NOC2C)C)C(=O)OC
5
[CH2:1]([NH:8][C@H:9]([C:21]([O:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)=[O:22])[CH2:10][C:11](OCC1C=CC=CC=1)=[O:12])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([Mg]Cl)(C)(C)C>CCOCC>[CH2:1]([N:8]1[C:11](=[O:12])[CH2:10][C@H:9]1[C:21]([O:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)=[O:22])...
2
O([C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)CCN.C(C1=CC=CC=C1)OC(CC[C@@H](C(=O)NC(CCC(=O)O)(CCC(=O)O)CCC(=O)O)NC(CCCCCCCCCCCCCC)=O)=O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.n1nn(O)c2ccccc12.CCN=C=NCCCN(C)C>C(C1=CC=CC=C1)OC(CC[C@@H](C(=O)NC(CCC(=O)NCCO[C@@H]1[C@@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)(CCC(=O)NCCO[C@@H]1[C@@H](O)[C@...
3
BrCC(=O)NCCNC1=C(C=CC(=C1)OC)[N+](=O)[O-]>CO[H].[Zn].C(=O)[O-].[NH4+]>NC1=C(C=C(C=C1)OC)NCCNC(CBr)=O
3
C(C1=CC=CC=C1)N(C(OC(C)(C)C)=O)C[C@H]1OC2=CC=C(C=C2CC1)Br>>C(C1=CC=CC=C1)N(C(OC(C)(C)C)=O)C[C@@H]1OC2=CC=C(C=C2CC1)B1OC(C(O1)(C)C)(C)C
5
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([CH2:14][O:15][C:16]2[CH:21]=[CH:20][C:19]([N:22]3[CH2:26][CH2:25][CH2:24][CH2:23]3)=[CH:18][CH:17]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.FC(F)(F)C(O)=O>>[N:22]1([C:19]2[CH:18]=[CH:17][C:16]([O:15][CH2:14][CH:11]3[CH2:12][CH2:13][NH:8][CH2:9][CH2:10]3)=[CH:21][CH:20]=2)[CH2:23][CH2:24][CH2:25...
1
CC1(COC1)C(=O)O.IC1=CC=C2C=NN(C2=C1)C1=NC(=NC=C1N)N>>NC1=NC=C(C(=N1)N1N=CC2=CC=C(C=C12)I)NC(=O)C1(COC1)C
5
[Cl:1][C:2]1[CH:25]=[CH:24][C:5]2[C:6]3[C:21](=[O:22])[NH:20][C:19]([CH3:23])=[N:18][C:7]=3[CH2:8][N+:9]([O-])=[C:10]([C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=3)[C:4]=2[CH:3]=1.[C:26]([O:29]C(=O)C)(=[O:28])[CH3:27]>>[C:26]([O:29][CH:8]1[C:7]2[N:18]=[C:19]([CH3:23])[NH:20][C:21](=[O:22])[C:6]=2[C:5]2[CH:24]=[CH:25][...
1
[N+](=O)([O-])C=1C=CC(=NC1)Cl.Cl.C(C1=CC=CC=C1)(=O)C1CCNCC1>>[N+](=O)([O-])C=1C=CC(=NC1)N1CCC(CC1)C(=O)C1=CC=CC=C1
5
C(#N)C1=CNC2=C(C=CC(=C12)CC)NC(C(F)(F)F)=O>CO[H].N>NC=1C=CC(=C2C(=CNC12)C#N)CC
3
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C@@:8]([NH:27][S@@](C(C)(C)C)=O)([C:16]2[CH:21]=[C:20]([C:22]([F:25])([F:24])[F:23])[CH:19]=[C:18]([F:26])[CH:17]=2)[CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[N:6][CH:7]=1.Cl>CO.O1CCOCC1.CCOC(C)=O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C@:8]([C:16]2[CH:21]=[C:20]([C:22]([F:25])([F:...
1
C=CCCCCCC>O(O[H])[H].S(O)(O)(=O)=O.CCO[H].O.[PH2](=O)[O-].[Na+]>C(CCCCCCC)P(O)=O
3
[CH3:1][O:2][CH:3]([C:7]1[CH:12]=[CH:11][C:10]([O:13][CH2:14][C:15]2[CH:24]=[CH:23][C:22]3[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=3)[N:16]=2)=[CH:9][CH:8]=1)[C:4](O)=[O:5].C1C2C(=CC=CC=2)C=CC=1COC1C=C(C([O:53][N:54]=[CH:55]C(O)=O)CCCC2C=CC=CC=2)C=CC=1.N>>[OH:53][N:54]([CH3:55])[C:4](=[O:5])[CH:3]([O:2][CH3:1])[C:7]1[CH:1...
1
Cl[C:2]1[C:11]([C:12]([OH:14])=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([Cl:15])[CH:8]=2)[N:3]=1.[F:16][C:17]1[CH:18]=[C:19]([CH:26]=[CH:27][CH:28]=1)[CH2:20][CH:21]([C:23]([OH:25])=[O:24])[NH2:22]>CS(C)=O>[C:23]([CH:21]([NH:22][C:2]1[C:11]([C:12]([OH:14])=[O:13])=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[C:7]([Cl:15])[C...
1
[CH3:1][S:2]([C:5]1[CH:10]=[CH:9][C:8]([CH:11]([CH2:20][CH:21]2[CH2:25][CH2:24][CH:23]([O:26]C3CCCCO3)[CH2:22]2)[C:12]([NH:14][C:15]2[S:16][CH:17]=[CH:18][N:19]=2)=[O:13])=[CH:7][CH:6]=1)(=[O:4])=[O:3].C1(C)C=CC(S([O-])(=O)=O)=CC=1.[NH+]1C=CC=CC=1>C(O)C>[OH:26][CH:23]1[CH2:24][CH2:25][CH:21]([CH2:20][CH:11]([C:8]2[CH:7...
1