Datasets:
Derify
/
ReactionSmiles

Dataset card Data Studio Files
xet
 Community
1
smiles
stringlengths
15
6.12k
source_id
int64
1
5
CC(C)(CC(\C=C\C=C)O)O>>CC(C[C@H](O)[C@@H]1O[C@H]1C=C)(C)O
5
FC1=CC=C(C=C1)[N+](=O)[O-].SC=1N(C=CN1)C1=CC=CC=C1>N(C)(C)C=O.[H-].[Na+]>[N+](=O)([O-])C1=CC=C(C=C1)SC=1N(C=CN1)C1=CC=CC=C1
3
CC(C)(C#C)N.FC1=C(C=C(C=C1)NC1=C(C(=O)O)C=CC=N1)OC>>FC1=C(C=C(C=C1)NC1=C(C(=O)NC(C)(C#C)C)C=CC=N1)OC
5
C[Si](NC(C)=O)(C)C.C(C)(C)(C)OC(=O)NC1=NC(=NS1)/C(/C(=O)O)=N/OC(C(=O)OC(C)(C)C)(C)C.Cl.N[C@H]1[C@@H]2N(C(=C(CS2)CCl)C(=O)OC(C2=CC=CC=C2)C2=CC=CC=C2)C1=O>>C(C)(C)(C)OC(=O)NC1=NC(=NS1)/C(/C(=O)N[C@H]1[C@@H]2N(C(=C(CS2)CCl)C(=O)OC(C2=CC=CC=C2)C2=CC=CC=C2)C1=O)=N/OC(C)(C)C(=O)OC(C)(C)C
5
FC(C=1C=C(C=CC1)N1CCN(CC1)C#N)(F)F>>ON=C(N)N1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F
5
N1CCNCC1.FC=1C=CC(=C(C1)NC1CCCC2=C(C=CC(=C12)OC)OC)S(=O)(=O)C>>COC1=C2CCCC(C2=C(C=C1)OC)NC1=C(C=CC(=C1)N1CCNCC1)S(=O)(=O)C
5
C1(N=C=NC2CCCCC2)CCCCC1.[OH:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][C:26]([OH:28])=[O:27].[Cl:29][C:30]([Cl:34])([Cl:33])[CH2:31]O.N1C=CC=CC=1>ClCCl>[OH:16][CH2:17][CH2:18][CH2:19][CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][C:26]([O:28][CH2:31][C:30]([Cl:34])([Cl:33])[Cl:29])=[O...
1
CN.BrC1=C(C=CC=C1)[C@H](CC=C)N[C@H](CO)C1=CC=CC=C1>>C(/C1=CC=CC=C1)=N\[C@@H](CC=C)C1=C(C=CC=C1)Br
5
ClC=1C=CC2=C(C=C(O2)C(=O)O)C1.FC(C(=O)O)(F)F.NC[C@@H]1CC[C@H](CC1)CC(=O)C1=NC2=CC=C(C=C2C=C1)Cl>N(C)(C)C=O.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>ClC=1C=C2C=CC(=NC2=CC1)C(=O)N[C@@H]1CC[C@H](CC1)CNC(=O)C=1OC2=C(C1)C=C(C=C2)Cl
3
CC1=NN(C(=N1)C)C1=CC(=NC(=N1)C)[C@@H]1[C@H](C1)C=1N=C2N(C=CC=C2)C1>>CC1=NN(C(=N1)C)C1=CC(=NC(=N1)C)[C@H]1[C@@H](C1)C=1N=C2N(C=CC=C2)C1I
5
C([N:8]1[CH2:12][CH2:11][CH2:10][CH:9]1[CH2:13][O:14][C@H:15]1[CH2:22][N:21]2[C:23]3[CH:24]=[C:25]([C:36]([O:38][CH3:39])=[O:37])[CH:26]=[CH:27][C:28]=3[C:29]([CH:30]3[CH2:35][CH2:34][CH2:33][CH2:32][CH2:31]3)=[C:20]2[C:19]2[CH:40]=[CH:41][CH:42]=[CH:43][C:18]=2[O:17][CH2:16]1)C1C=CC=CC=1.CC(O)=O>CCOC(C)=O.[OH-].[OH-]....
1
ClC=1C=CC(=C(C1)CC=1SC=C(N1)C#N)OCC1=CC=CC=C1>CO[H].C[O-].[Na+]>ClC=1C=CC(=C(C1)CC=1SC=C(N1)C(OC)=N)OCC1=CC=CC=C1
3
CC(=O)C1=C(C=CC(=C1)OC)OC.BrC=1C(C(=CC(C1)=O)Br)=O>>BrC1=C(C(=CC2=C1C(=CO2)C(C2=C(C=CC(=C2)OC)OC)=O)Br)O
5
ClC1=C(C(=CC=C1)Cl)C1=NOC(=C1COC1=CC=C(C=C1)C=1C=C2C=CC(=NC2=CC1)C(=O)OC)C(C)C>>ClC1=C(C(=CC=C1)Cl)C1=NOC(=C1COC1=CC=C(C=C1)C=1C=C2C=CC(=NC2=CC1)C(=O)O)C(C)C
5
C(C1=CC=CC=C1)OC(=O)N[C@H](C)C(=O)O.Cl.COC(CNC)=O>>C1(=CC=CC=C1)COC(=O)N[C@H](C)C(=O)N(CC(=O)OC)C
5
C1(=CC=CC=C1)C=O.C1(=CC=CC=C1)[Mg]Br.C(C)OC(C1=C(C(=C(C=C1)Br)C)I)=O>C1CCCO1.C(C)OCC.[Cl-].[Li+]>BrC=1C(=C2C(OC(C2=CC1)=O)C1=CC=CC=C1)C
3
C1(=CC=CC=C1)N1N=NC(=C1)C(=O)O.Cl.Cl.C=1(C=2N(C=CN1)C=CC2)N2CC(CC2)N>CCN(CC)CC.CS(=O)C.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C=1(C=2N(C=CN1)C=CC2)N2CC(CC2)NC(=O)C=2N=NN(C2)C2=CC=CC=C2
3
[Cl:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[CH:4][C:3]=1[N+:9]([O-])=O.Cl.[OH-].[Na+]>>[Cl:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[CH:4][C:3]=1[NH2:9]
1
C1(=CC=CC=C1)B(O)O.FC1=C(C=C(C=C1)C)O>ClCCl.CCN(CC)CC.C(C)(=O)[O-].[Cu+2].C(C)(=O)[O-]>FC1=C(C=C(C=C1)C)OC1=CC=CC=C1
3
COC(C1=CN=C(C=C1Cl)C)=O.ClC1=NC=C(C(=C1)B(O)O)Cl>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.[Pd](Cl)Cl.C(C)(C)(C)P([C-]1C=CC=C1)C(C)(C)C.[C-]1(C=CC=C1)P(C(C)(C)C)C(C)(C)C.[Fe+2]>ClC1=NC=C(C(=C1)C1=C(C=NC(=C1)C)C(=O)OC)Cl
3
[CH3:1][S:2]([OH:5])(=[O:4])=[O:3].[F:6][C:7]1[CH:8]=[C:9]2[C:14](=[CH:15][C:16]=1[N:17]1[CH2:22][CH2:21][NH:20][CH2:19][CH2:18]1)[N:13]1[C@H:23]([CH3:25])[S:24][C:12]1=[C:11]([C:26]([OH:28])=[O:27])[C:10]2=[O:29]>O>[S:2]([OH:5])(=[O:4])(=[O:3])[CH3:1].[F:6][C:7]1[CH:8]=[C:9]2[C:14](=[CH:15][C:16]=1[N:17]1[CH2:22][CH2:...
2
C1COC2(CCC(CC2)=O)O1.FC=1C=C(C=CC1F)[Mg]Br>>FC=1C=C(C=CC1F)C1(CCC2(OCCO2)CC1)O
3
C1(=CC=CC=C1)C1=NNCC1.COC=1C=C2C(=CC=NC2=CC1OC)OC1=CC=C(C=C1)CC(=O)O>>COC=1C=C2C(=CC=NC2=CC1OC)OC1=CC=C(C=C1)CC(=O)N1N=C(CC1)C1=CC=CC=C1
5
BrCC1=CC=C(C=C1)C=1N(C=C(N1)C(F)(F)F)C([2H])([2H])[2H]>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].O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>CC1(OB(OC1(C)C)CC1=CC=C(C=C1)C=1N(C=C(N1)C(F)(F)F)C([2H])([2H])[2H])C
3
[C:1]([NH:4][C:5]1[CH:47]=[CH:46][C:8]([N:9]([C:13](=[O:45])[C@H:14]([OH:44])[C@@H:15]([OH:43])[C:16]([NH:18][C:19]2[CH:20]=[CH:21][C:22]([C:41]#[N:42])=[C:23]([CH2:25][N:26]([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[C:27](=[O:33])[O:28][C:29]([CH3:32])([CH3:31])[CH3:30])[CH:24]=2)=[O:17])[CH2:10][CH2:11...
1
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([NH:18][C:19]([CH:21]2[CH2:26][CH2:25]C(=O)[CH2:23][CH2:22]2)=[O:20])=[C:6]([CH:17]=1)[C:7]([NH:9][C:10]1[CH:15]=[CH:14][C:13]([Cl:16])=[CH:12][N:11]=1)=[O:8].[CH3:28][N:29]1[CH2:35][CH2:34][CH2:33][NH:32][CH2:31][CH2:30]1.[BH3-][C:37]#N.[Na+].[ClH:40]>C(Cl)Cl.CO>[ClH:1].[ClH:40].[Cl:1][C...
1
CS(=O)(=O)OCC[C@]1(CN(CO1)C(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)=O)C1=CC=C(C=C1)F.N1CCC2(CC1)[C@H](CC1=CC=CC=C12)OCC(=O)OCC>CC#N.C(O)([O-])=O.[Na+]>FC(C=1C=C(C(=O)N2CO[C@@](C2)(C2=CC=C(C=C2)F)CCN2CCC3(CC2)[C@H](CC2=CC=CC=C23)OCC(=O)OCC)C=C(C1)C(F)(F)F)(F)F
3
[CH2:1]([OH:6])[CH:2]([OH:5])[CH2:3][CH3:4].[CH3:7][CH:8](O)[CH:9]([OH:11])[CH3:10].ClC(Cl)(Cl)C(C(Cl)(Cl)Cl)=O.[C:23]([O-:26])([O-:25])=[O:24].[K+].[K+]>>[C:9]1(=[O:11])[O:5][CH:2]([CH2:3][CH3:4])[CH2:1][O:6]1.[C:23]1(=[O:26])[O:25][CH:9]([CH3:10])[CH:8]([CH3:7])[O:24]1
1
[Cl:1][C:2]1[CH:3]=[C:4]([CH:8]2[C:13]([C:14]([OH:16])=O)=[C:12]([CH3:17])[NH:11][C:10](=[O:18])[NH:9]2)[CH:5]=[CH:6][CH:7]=1.[NH2:19][CH2:20][CH2:21][CH2:22][N:23]1[CH:27]=[CH:26][N:25]=[CH:24]1.CCN=C=NCCCN(C)C.Cl>CN(C=O)C>[N:23]1([CH2:22][CH2:21][CH2:20][NH:19][C:14]([C:13]2[CH:8]([C:4]3[CH:5]=[CH:6][CH:7]=[C:2]([Cl:...
1
C(CO)(=O)O.Cl.C(#C)C1CCNCC1>CC#N.N(C)(C)C=O.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(#C)C1CCN(CC1)C(CO)=O
3
OS(=O)(=O)O.O=S(=O)=O.FC([S+]1C2=C(C3=C1C=CC=C3)C=CC(=C2)S(=O)(=O)[O-])(F)F>>[N+](=O)([O-])C1=CC2=C(C3=C([S+]2C(F)(F)F)C=C(C=C3)S(=O)(=O)[O-])C=C1
5
NC[C@@H](C)O.FC1=NC(=C2N=CN(C2=N1)C(C)C)NCC=1C=NC=CC1>C(C)(C)N(C(C)C)CC.CCCCO.CS(=O)C>C(C)(C)N1C2=NC(=NC(=C2N=C1)NCC=1C=NC=CC1)NC[C@@H](C)O
3
[Br-].C(=O)(O)CCCC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.C1OC(CC2C3CC(OC3CC2OC2OCCCC2)O)OC1>CC(C)(C)[O-].[K+].C1CCCO1>C1OC(C[C@@H]2[C@H]([C@H](C[C@H]2OC2OCCCC2)O)C\C=C/CCCC(=O)O)OC1
3
[CH3:1][C:2]1[CH:9]=[CH:8][C:5]([CH2:6]Br)=[CH:4][CH:3]=1.C([O:12][C:13](=[O:31])[CH2:14][O:15][C:16]1[CH:21]=[CH:20][C:19]([Br:22])=[CH:18][C:17]=1/[CH:23]=[C:24]1/[C:25](=[O:30])[NH:26][C:27](=[O:29])[S:28]/1)C>>[Br:22][C:19]1[CH:20]=[CH:21][C:16]([O:15][CH2:14][C:13]([OH:31])=[O:12])=[C:17]([CH2:23][CH:24]2[S:28][C:...
1
C[O:2][C:3](=[O:47])[C:4]1[CH:9]=[CH:8][C:7]([CH2:10][NH:11][C:12]([C:14]2[N:15]([CH:44]([CH3:46])[CH3:45])[C:16]([CH2:33][CH2:34][C@@H:35]([OH:43])[CH2:36][C@@H:37]([OH:42])[CH2:38][C:39]([OH:41])=[O:40])=[C:17]([C:26]3[CH:31]=[CH:30][C:29]([F:32])=[CH:28][CH:27]=3)[C:18]=2[C:19]2[CH:24]=[CH:23][C:22]([F:25])=[CH:21][...
2
OCCC(C)=O.NC1=NC(=CC=C1O)CCC1=NN2C(C(=NC=C2C)C)=N1>>CC1=CN=C(C=2N1N=C(N2)CCC2=CC=C(C(=N2)NC(C)CCO)O)C
5
[OH:1][CH2:2][C:3]1([OH:6])[CH2:5][CH2:4]1.[CH3:7][S:8](Cl)(=[O:10])=[O:9]>C(Cl)Cl>[CH3:7][S:8]([O:1][CH2:2][C:3]1([O:6][S:8]([CH3:7])(=[O:10])=[O:9])[CH2:5][CH2:4]1)(=[O:10])=[O:9]
1
[N:1]1[CH:6]=[CH:5][C:4]([CH3:7])=[CH:3][CH:2]=1.[Br:8][CH2:9][CH2:10][S:11][S:12][CH2:13][CH2:14]Br.[CH3:16][N:17]1[CH2:21][CH2:20][CH2:19][C:18]1=O.[C:23](#N)C>>[Br-:8].[Br-:8].[S:12]([CH2:13][CH2:14][N+:17]1[CH:16]=[CH:23][C:19]([CH3:18])=[CH:20][CH:21]=1)[S:11][CH2:10][CH2:9][N+:1]1[CH:6]=[CH:5][C:4]([CH3:7])=[CH:3...
1
FC(COC=1C=C(CC2(OCCO2)C)C=CC1)(C1=CC(=CC=C1)[N+](=O)[O-])F>CO[H].[HH].[Pd]>FC(COC1=CC(=CC=C1)CC1(OCCO1)C)(F)C=1C=C(C=CC1)N
3
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([C:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:15])[CH2:10][C@@H:9]1[C:21]([OH:23])=[O:22])=[O:7])([CH3:4])([CH3:3])[CH3:2].[C:24]([O-])([O-])=O.[Cs+].[Cs+].CI>C(#N)C>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][N:11]([C:14]([O:16][C:17]([CH3:20])([CH3:19])[CH3:18])=[O:15])...
2
[OH:1][CH2:2][CH2:3][CH2:4][C@H:5]([C:35]([O:37][C:38]([CH3:41])([CH3:40])[CH3:39])=[O:36])[CH2:6][C@@H:7]([C:28]([O:30][C:31]([CH3:34])([CH3:33])[CH3:32])=[O:29])[NH:8][C:9]([C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1.C(N...
1
FC1=CC=C(C=C1)[N+](=O)[O-].FC1=NC=C(C=C1)O>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>FC1=NC=C(C=C1)OC1=CC=C(C=C1)[N+](=O)[O-]
3
[CH3:1][N:2]1[CH:6]=[C:5]([C:7]2[N:12]=[C:11]3[N:13]([CH2:16][C@H:17]4[O:22][CH2:21][CH2:20][N:19]([C:23]5[N:28]=[CH:27][C:26]([C:29]6[CH:30]=[N:31][N:32]([CH2:34][CH2:35][O:36]C7CCCCO7)[CH:33]=6)=[CH:25][N:24]=5)[CH2:18]4)[N:14]=[N:15][C:10]3=[N:9][CH:8]=2)[CH:4]=[N:3]1.[ClH:43]>O1CCOCC1>[ClH:43].[CH3:1][N:2]1[CH:6]=[...
1
ClC1=CC(=NC=C1)C(=O)NC.NC1=C(C=C(C=C1)O)C>>CC1=C(N)C=CC(=C1)OC1=CC(=NC=C1)C(NC)=O
5
[NH2:1][C:2]1[CH:3]=[CH:4][C:5]([O:19][C:20]2[CH:25]=[CH:24][C:23]([Cl:26])=[CH:22][CH:21]=2)=[C:6]([C:8]2[C:9]([O:16][CH2:17][CH3:18])=[CH:10][C:11](=[O:15])[N:12]([CH3:14])[CH:13]=2)[CH:7]=1.[CH2:27]([S:29](Cl)(=[O:31])=[O:30])[CH3:28].C(N(CC)CC)C>ClCCl>[Cl:26][C:23]1[CH:22]=[CH:21][C:20]([O:19][C:5]2[CH:4]=[CH:3][C:...
2
FC1=C(N)C=CC(=C1)I.CC(C)(OC(=O)N1CC(C1)[Zn]I)C>[Cu]I.CN(C(C)=O)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]>NC1=C(C=C(C=C1)C1CN(C1)C(=O)OC(C)(C)C)F
3
FC1=CC=C(C=C1)C1(CC1)C(=O)N>Cl.O1CCOCC1>FC1=CC=C(C=C1)C1(CC1)C(=O)O
3
Cl.CNC.FC1=CC=C(C=C1)NC(=O)NC1=CC=C(C=C1)CNC1=NC(=NC2=CC=C(C=C12)C)Cl>>CN(C1=NC2=CC=C(C=C2C(=N1)NCC1=CC=C(C=C1)NC(=O)NC1=CC=C(C=C1)F)C)C
5
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:14])[CH2:9][CH2:10][C:11]([OH:13])=[O:12])=[CH:4][C:3]=1[S:15](=[O:24])(=[O:23])[NH:16]C1CCCCC1.N>CO>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:14])[CH2:9][CH2:10][C:11]([OH:13])=[O:12])=[CH:4][C:3]=1[S:15](=[O:23])(=[O:24])[NH2:16]
2
[O:1]1[CH2:6][CH2:5][CH:4]([C:7]([OH:9])=O)[CH2:3][CH2:2]1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[CH2:34]([C@@H:36]1[NH:42][CH2:41][C:40]2[CH:43]=[CH:44][C:45]([C:47]([O:49][CH3:50])=[O:48])=[CH:46][C:39]=2[O:38][CH2:37]1)[CH3:35].CCN(C(C)C)C(C)C>CN(C=O)C.O>[CH2:34]([C@@H:36]1[N:42]([C:7]([CH:4]2[CH2:3...
2
O[C:2]1[CH:17]=[C:16]([OH:18])[CH:15]=[CH:14][C:3]=1[C:4]([C:6]1[CH:11]=[CH:10][C:9]([OH:12])=[CH:8][C:7]=1[OH:13])=O.C([O-])(=O)C.[Na+].Cl.[Br:25][C:26]1[CH:27]=[C:28]([NH:32][NH2:33])[CH:29]=[CH:30][CH:31]=1>>[Br:25][C:26]1[CH:27]=[C:28]([N:32]2[C:2]3[C:3](=[CH:14][CH:15]=[C:16]([OH:18])[CH:17]=3)[C:4]([C:6]3[CH:11]=...
1
C(C1=CC=CC=C1)OC(=O)N[C@@H](C(C)C)C(=O)OCCCCO>O.CC(=O)C.CC1(N(C(CCC1)(C)C)[O])C.CC(C)O.C(C)(=O)O[IH]C1=C(C=CC=C1)[IH]OC(C)=O>C(C1=CC=CC=C1)OC(=O)N[C@@H](C(C)C)C(=O)OCCCC(=O)O
3
ClC1=C(N=CC(=N1)C#N)NC1CC1.Cl.FC1=C(C=CC(=C1)F)[C@@H](C1CCNCC1)F>O1CCOCC1.C(C)(C)N(C(C)C)CC>C1(CC1)NC=1N=CC(=NC1N1CCC(CC1)[C@@H](F)C1=C(C=C(C=C1)F)F)C#N
3
[O:1]=[S:2]1(=[O:22])[CH2:6][CH2:5][CH2:4][CH:3]1[CH:7](O)[C:8]1[CH:13]=[CH:12][C:11]([CH:14]([CH3:20])[C:15]([O:17][CH2:18][CH3:19])=[O:16])=[CH:10][CH:9]=1.S(Cl)([Cl:25])=O>O1CCOCC1>[Cl:25][CH:7]([CH:3]1[CH2:4][CH2:5][CH2:6][S:2]1(=[O:22])=[O:1])[C:8]1[CH:13]=[CH:12][C:11]([CH:14]([CH3:20])[C:15]([O:17][CH2:18][CH3:1...
1
CN1CC(C[C@@H]2C=3C=CC=C4NC=C(C[C@@H]12)C34)CO>O.Cl.[Zn]>CN1CC(C[C@@H]2C=3C=CC=C4NCC(C[C@@H]12)C34)CO
3
C([O:4][CH2:5][CH:6]1[C:10]2=[C:11]3[C:15](=[C:16]([O:18][CH2:19][C:20]4[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=4)[CH:17]=[C:9]2[N:8]([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[CH2:7]1)[NH:14][C:13]([C:26]([F:29])([F:28])[F:27])=[C:12]3[C:30]([O:32][CH3:33])=[O:31])(=O)C.C(=O)([O-])[O-].[K+].[K+].C(O)(=O)CC...
1
CN1C(=CC2=CC=CC=C12)C(=O)O.N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(OC(C)(C)C)=NNC(=O)N)C=O>>CN1C(=CC2=CC=CC=C12)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC(OC(C)(C)C)=NNC(=O)N)O
5
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([Cl:8])=[CH:4][N:3]=1.Cl[C:10]1[C:11](=[O:25])[C:12]2[C:17]([C:18](=[O:21])[C:19]=1Cl)=[C:16]([N+:22]([O-:24])=[O:23])[CH:15]=[CH:14][CH:13]=2>C(O)C>[Cl:8][C:5]1[CH:6]=[CH:7][C:2]2[N:3]([C:10]3[C:11](=[O:25])[C:12]4[CH:13]=[CH:14][CH:15]=[C:16]([N+:22]([O-:24])=[O:23])[C:17]=4[C:18](=[O:...
1
[CH3:1][O:2][C:3]1[N:12]=[C:11]2[C:6]([CH:7]=[CH:8][C:9](=[O:16])[N:10]2[CH2:13][CH:14]=O)=[CH:5][CH:4]=1.[NH:17]1[CH2:22][CH2:21][CH:20]([NH:23][C:24](=[O:30])[O:25][C:26]([CH3:29])([CH3:28])[CH3:27])[CH2:19][CH2:18]1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCl.O>[CH3:1][O:2][C:3]1[N:12]=[C:11]2[C:6]([CH:7]=[...
1
C(C)(=O)O.C(=N)N.NN1C(=CC=C1)C#N>>N=1N2C(C(=NC1)N)=CC=C2
5
C([O:8][C:9]1[CH:14]=[CH:13][C:12]([CH2:15][CH2:16][CH2:17][N:18]2[CH:22]=[CH:21][N:20]=[C:19]2[CH2:23][CH2:24][OH:25])=[CH:11][CH:10]=1)C1C=CC=CC=1>[Pd]>[OH:25][CH2:24][CH2:23][C:19]1[N:18]([CH2:17][CH2:16][CH2:15][C:12]2[CH:11]=[CH:10][C:9]([OH:8])=[CH:14][CH:13]=2)[CH:22]=[CH:21][N:20]=1
2
C1(=CC=CC=C1)CCN.BrC1=CC=C(S1)C(=O)Cl>>BrC1=CC=C(S1)C(=O)NCCC1=CC=CC=C1
5
[N+](=O)([O-])C1=CC=C(C=C1)C1=CC=C(C=C1)O[C@H]1CN2CCC1CC2>>N12C[C@@H](C(CC1)CC2)OC2=CC=C(C=C2)C2=CC=C(C=C2)N
5
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][CH2:11][CH2:10][CH:9]1[CH2:14][CH2:15][O:16][C:17]1[C:26]2[C:21](=[CH:22][C:23]([Cl:28])=[C:24](I)[CH:25]=2)[NH:20][C:19](=[O:29])[C:18]=1[C:30]1[CH:35]=[C:34]([CH3:36])[CH:33]=[C:32]([CH3:37])[CH:31]=1)=[O:7])([CH3:4])([CH3:3])[CH3:2].[NH2:38][C:39]1[CH:44]=[CH:43][N:42]=[CH:41]...
1
FC1=CC=C(CNC)C=C1.C(C1=CC=CC=C1)OC=1C(=NN2C1C(N(CC2)C)=O)C(=O)O>>C(C1=CC=CC=C1)OC=1C(=NN2C1C(N(CC2)C)=O)C(=O)N(C)CC2=CC=C(C=C2)F
5
FC1=CC=C(C(=O)NN=CC2=CC=C(C=C2)[C@H]2CN(CCO2)C(=O)OC(C)(C)C)C=C1>>FC1=CC=C(C=C1)C1=NN=C(O1)C1=CC=C(C=C1)[C@H]1CN(CCO1)C(=O)OC(C)(C)C
5
ClC1=NC(=NC(=C1CC)C1=C(C=CC=C1)CC(C)C)NS(=O)(=O)C=1C=NN(C1)C.ClC=1C(=C(C=C(C1)N1CCN(CC1)C)O)C>CN1C(CCC1)=O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC=1C(=C(OC2=NC(=NC(=C2CC)C2=C(C=CC=C2)CC(C)C)NS(=O)(=O)C=2C=NN(C2)C)C=C(C1)N1CCN(CC1)C)C
3
ClC=1C=CC(=NC1C(F)(F)F)C(=O)C1=CC=C(C=C1)Cl>CCO[H].C(#N)[BH3-].[Na+].C(C)(=O)[O-].[NH4+]>ClC=1C=CC(=NC1C(F)(F)F)C(N)C1=CC=C(C=C1)Cl
3
[Cl:1][C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH:11]=1)[C:7]([NH:9][NH2:10])=[O:8].[Cl:12][C:13]1[CH:14]=[CH:15][C:16]([OH:22])=[C:17]([C:19](=O)[CH3:20])[CH:18]=1>CO.C(O)(=O)C>[Cl:1][C:2]1[CH:3]=[N:4][CH:5]=[C:6]([CH:11]=1)[C:7]([NH:9]/[N:10]=[C:19](/[C:17]1[CH:18]=[C:13]([Cl:12])[CH:14]=[CH:15][C:16]=1[OH:22])\[CH3:20])=[O:8...
1
N#N.[CH3:3]C[O-].[Na+].[CH2:7]([O:9][C:10](=[O:19])[CH:11]([C:16](=[O:18])[CH3:17])[CH2:12][C:13]([CH3:15])=[CH2:14])[CH3:8].[I-]>C(O)C>[CH2:7]([O:9][C:10](=[O:19])[C:11]([C:16](=[O:18])[CH3:17])([CH3:3])[CH2:12][C:13]([CH3:15])=[CH2:14])[CH3:8]
1
C(C)(C)(C)OC(NC(CC1=CC=CC=C1)C(NC(CC(=O)N1C(CCC1)C#N)CC1=C(C=C(C(=C1)F)F)F)=O)=O>>FC(C(=O)O)(F)F.NC(C(=O)NC(CC(=O)N1C(CCC1)C#N)CC1=C(C=C(C(=C1)F)F)F)CC1=CC=CC=C1
5
FC1=CC=C(C=O)C=C1.CC=1C(=C(C2=CC=CC=C2C1)O)C1=CC=CC=C1>>CC=1C(=C(C2=CC=CC=C2C1)OC1=CC=C(C=O)C=C1)C1=CC=CC=C1
5
BrC1=C(C(N(C=C1)CC1CC1)=O)C#N.O1CCC(CC1)NC1=C(C=C(C=C1)B1OC(C(O1)(C)C)(C)C)C(F)(F)F>>C1(CC1)CN1C(C(=C(C=C1)C1=CC(=C(C=C1)NC1CCOCC1)C(F)(F)F)C#N)=O
5
C(=C)C=1C=C2C(=CC1)C(N(CC21CC1)CC(=O)OC)=O>CC#N.O.[I-].[Na+].C[Si](C(F)(F)F)(C)C>FC1(C(C1)C=1C=C2C(=CC1)C(N(CC21CC1)CC(=O)OC)=O)F
3
N(C(OCC)=O)=NC(OCC)=O.O[CH2:14][CH:15]([N:30]1[CH:34]=[C:33]([N+:35]([O-:37])=[O:36])[CH:32]=[N:31]1)[CH2:16][C:17]1[C:26]2[C:21](=[CH:22][CH:23]=[C:24]([O:27][CH3:28])[CH:25]=2)[N:20]=[CH:19][C:18]=1[OH:29].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(OCC)(=O)C>CN(C)C=O>[CH3:28][O:27][C:24]1[CH:25]=[C:26]2[C:21](=[CH:22][...
1
[Si](C)(C)(C(C)(C)C)OC1=CC=C(C=C1)C(C(=O)OC1CCN(CC1)C)(C)C1CCCC1>>C1(CCCC1)C(C(=O)OC1CCN(CC1)C)(C)C1=CC=C(C=C1)O
5
BrC1=CC=2C(=NC(=C(N2)NCC(OCC)OCC)N2CC(C2)N(C(OC(C)(C)C)=O)C)N=C1>C1(=CC=C(C=C1)S(=O)(=O)O)C.C(O)([O-])=O.[Na+].CC(C)O>BrC1=CC2=C(N=C(C=3N2C=CN3)N3CC(C3)NC)N=C1
3
ClCC1=CNC2=C(C=CC=C2C1=O)[N+](=O)[O-]>CO[H].ClCCl>COCC1=CNC2=C(C=CC=C2C1=O)[N+](=O)[O-]
3
[C:1]([S:5][C:6]1[C:14]2[C:9](=[CH:10][CH:11]=[C:12]([OH:15])[CH:13]=2)[N:8]([CH3:16])[C:7]=1[CH:17]([CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[CH2:18][C:19]#[N:20])([CH3:4])([CH3:3])[CH3:2].Cl[CH2:29][C:30]1[CH:35]=[CH:34][C:33]([CH3:36])=[CH:32][N:31]=1>>[C:1]([S:5][C:6]1[C:14]2[C:9](=[CH:10][CH:11]=[C:1...
2
C(=O)([O-])[O-].C(=O)([O-])[O-].OO.OO.OO.[Na+].[Na+].[Na+].[Na+].FC1=CC=C(C=C1)C=1C(=CN2C=C(C=CC12)CN1N=NC(=C1)C(CC)(C(F)(F)F)O)C#N>>FC1=CC=C(C=C1)C=1C(=CN2C=C(C=CC12)CN1N=NC(=C1)C(CC)(C(F)(F)F)O)C(=O)N
5
O=C1NC=2N(N=C3C=CC=C(C23)C2=CC=CC=C2)C(=C1)C1CCN(CC1)C(=O)OC(C)(C)C>Cl.O1CCOCC1>Cl.C1(=CC=CC=C1)C=1C2=C3N(N=C2C=CC1)C(=CC(N3)=O)C3CCNCC3
3
[CH2:1]([N:8]1[C@@H:13]2[CH:14]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[CH2:15][C@@:9]1([C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1)[C:10](=[O:23])[CH:11]=[CH:12]2)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(OCC)(=O)C.CO>[Pd].ClCCl>[CH2:1]([N:8]1[C@@H:13]2[CH:14]([C:16]([O:18][C:19]([CH3:22])([CH3:21...
1
C1=C(C=CC2=CC=CC=C12)C(=O)O.C(C)(C)(C)OC(=O)N1[C@H](CNCC1)CCO>N(C)(C)C=O.CCN(CC)CC.C(C)(=O)OCC.CCCCCC.n1nn(O)c2ccccc12.Cl.CN(CCCN=C=NCC)C>C(C)(C)(C)OC(=O)N1[C@H](CN(CC1)C(=O)C1=CC=CC2=CC=CC=C12)CCO
3
Cl.N1C(C(=O)OC)CCCC1>>N1C(CCCC1)C(=O)N
5
[F:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[NH:12]C(=O)[O:10][C:8](=O)[C:7]=12.[CH3:14][O:15][C:16]1[CH:22]=[CH:21][C:19]([NH2:20])=[CH:18][CH:17]=1>>[CH3:14][O:15][C:16]1[CH:22]=[CH:21][C:19]([NH:20][C:8](=[O:10])[C:7]2[C:2]([F:1])=[CH:3][CH:4]=[CH:5][C:6]=2[NH2:12])=[CH:18][CH:17]=1
1
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([OH:9])=[CH:5][CH:4]=1.Cl[C:11]1[N:12]=[C:13]([OH:21])[C:14]2[CH:20]=[CH:19][N:18]=[CH:17][C:15]=2[N:16]=1>>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([O:9][C:11]2[N:12]=[C:13]([OH:21])[C:14]3[CH:20]=[CH:19][N:18]=[CH:17][C:15]=3[N:16]=2)=[CH:5][CH:4]=1
2
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:12]3[N:13]=[C:14]([S:17][CH3:18])[N:15]=[CH:16][C:11]=3[S:10][C:9]=2[C:19]([NH2:21])=[O:20])=[CH:4][CH:3]=1.B1([O-])OO1.[OH2:26].[OH2:27].O.O.[Na+].S([O-])([O-])(=O)=S.[Na+].[Na+].C(=O)([O-])[O-].[K+].[K+]>C(O)(=O)C.ClCCl>[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:12]3[N:13]=[C:14]([S...
1
C(C)(C)N1N=C(C=C1)S(=O)(=O)N.FC1=CC(=C(C(=C1)C=1C=NC=CC1)CC(=O)Cl)C(C)C>CC(C)(C)[O-].[K+].ClCCl.CCN(CC)CC.CS(=O)C>FC1=CC(=C(C(=C1)C=1C=NC=CC1)CC(=O)NS(=O)(=O)C1=NN(C=C1)C(C)C)C(C)C
3
FC=1C(=NC=CC1)NN.COC(N=C(C(=NC1=CC=C(C=C1)C1=NOC(=N1)C)C1=CC2=C(OCCCO2)C(=C1)OC)SC)=O>N(C)(C)C=O.CCN(CC)CC>FC=1C(=NC=CC1)C1N=C(NC1=O)C(NC1=CC=C(C=C1)C1=NOC(=N1)C)C1=CC2=C(OCCCO2)C(=C1)OC
3
[NH:1]1[CH2:6][CH2:5][CH:4]([N:7]2[CH:11]([CH:12]=[CH2:13])[CH2:10][N:9]([C:14]3[CH:19]=[CH:18][CH:17]=[C:16]([C:20](=[NH:22])[NH2:21])[CH:15]=3)[C:8]2=[O:23])[CH2:3][CH2:2]1.[C:24]1([S:30](Cl)(=[O:32])=[O:31])[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1.C(N(CC)CC)C>O1CCCC1>[C:24]1([S:30]([N:1]2[CH2:6][CH2:5][CH:4]([N:7]3[C...
1
[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[C:8]([NH:12][C:13]3[CH:18]=[CH:17][CH:16]=[C:15]([C:19]#[C:20][Si](C)(C)C)[CH:14]=3)=[N:7][CH:6]=[CH:5][C:4]=2[C:3]=1[NH:25][C:26]1[C:31]([C:32]2[CH:37]=[CH:36][N:35]=[CH:34][N:33]=2)=[CH:30][CH:29]=[CH:28][N:27]=1.C(=O)([O-])[O-].[K+].[K+]>CO.O>[C:19]([C:15]1[CH:14]=[C:13]([NH:12][C:...
1
SCCO.ClC[C@@H]1CC(=NO1)C1=CC=C(C=N1)C1=C(C=C(C=C1)N1C(O[C@H](C1)CN1N=NC=C1)=O)F>>FC=1C=C(C=CC1C=1C=NC(=CC1)C1=NO[C@@H](C1)CSCCO)N1C(O[C@H](C1)CN1N=NC=C1)=O
5
Br[C:2]1[C:3]([C:9]([F:12])([F:11])[F:10])=[CH:4][C:5]([Cl:8])=[N:6][CH:7]=1.[CH3:13][C:14]([CH3:19])([CH3:18])[C:15]([NH2:17])=[O:16].C([O-])([O-])=O.[K+].[K+]>O1CCOCC1.CC1(C)C2C=CC=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=2OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.CS([O-])(=O)=O.C1C=[C-]C(C2C(N)=CC=CC=2)=CC=1.[Pd+2]>[Cl:8][C:5]1...
2
C(C)OC(CC1CCNCC1)=O.ClC1=C(C(=O)O)C=CC(=C1C(=O)C1=CC=2C(=NC(=CC2C)C(F)(F)F)N1C)Cl>Cl.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>ClC1=C(C(=O)N2CCC(CC2)CC(=O)OCC)C=CC(=C1C(=O)C1=CC=2C(=NC(=CC2C)C(F)(F)F)N1C)Cl
3
S(=O)(=O)(OC)OC.C(C)C1=C(C(=CC(=C1)C)CC)C(C(=O)NN=CC(C)C)=O>>C(C)C1=C(C(=CC(=C1)C)CC)C(C(=O)N(N=CC(C)C)C)=O.C(C)C1=C(C(=CC(=C1)C)CC)C(C(OC)=NN=CC(C)C)=O
5
O=C1NC(CCC1N1C(C2=CC=C(C=C2C1)CNC(C(F)(F)C=1C=C(OCCN(C(OC(C)(C)C)=O)C)C=CC1)=O)=O)=O>Cl.O1CCOCC1>Cl.NCC=1C=C2CN(C(C2=CC1)=O)C1C(NC(CC1)=O)=O
3
N1C(CCC1=O)C(=O)O.N[C@H]1CN(CC1)C1=NC(=NC2=CC(=CC=C12)C)C1=C(C=CC=C1)O>ClCCl.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>OC1=C(C=CC=C1)C1=NC2=CC(=CC=C2C(=N1)N1CC(CC1)NC(=O)[C@@H]1NC(CC1)=O)C
3
CC1=C(C=C(C=C1)S(=O)(=O)N1CCOCC1)C1=CC=C(C=C1)C[C@@H](C(NC1=CC=C(C=C1)C1=NN=NN1)=O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(OC(C)(C)C)=O>Cl.O1CCOCC1>Cl.NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(NC1=CC=C(C=C1)C1=NN=NN1)=O)CC1=CC=C(C=C1)C1=C(C=CC(=C1)S(=O)(=O)N1CCOCC1)C
3
C(C1=CC=CC=C1)C(C(=O)O)C.CC1=NOC(=C1C=1C=C(C(=NC1)NCCN1CCOCC1)N)C>Cl.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.C(O)([O-])=O.[Na+].CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>Cl.Cl.CC1=NOC(=C1C=1C=C2C(=NC1)N(C(=N2)C(CC2=CC=CC=C2)C)CCN2CCOCC2)C
3
F[C:2]1[CH:9]=[CH:8][C:7]([CH:10]=[O:11])=[CH:6][C:3]=1[C:4]#[N:5].[Cl:12][C:13]1[CH:14]=[C:15]([OH:19])[CH:16]=[N:17][CH:18]=1>>[Cl:12][C:13]1[CH:14]=[C:15]([O:19][C:2]2[CH:9]=[CH:8][C:7]([CH:10]=[O:11])=[CH:6][C:3]=2[C:4]#[N:5])[CH:16]=[N:17][CH:18]=1
1