Datasets:
Derify
/
ReactionSmiles

Dataset card Data Studio Files
xet
 Community
1
smiles
stringlengths
15
6.12k
source_id
int64
1
5
C1N=CN(C(N2C=NC=C2)=O)C=1.[NH2:13][C:14]1[CH:19]=[CH:18][C:17]([CH2:20][C@H:21]([NH:26][C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])[C:22]([O:24][CH3:25])=[O:23])=[CH:16][CH:15]=1.NC1[CH:43]=[CH:42][C:41]([CH2:44][N:45]([CH:47]=[O:48])[CH3:46])=[CH:40][C:36]=1[C:37](O)=[O:38].[CH3:49][N:50]([CH3:53])[CH:51]=...
2
[CH3:1][C:2]1([CH3:21])[NH:6][C:5](=[O:7])[N:4]([C:8]([C:10]2[C:19]3[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=3)[CH:13]=[CH:12][CH:11]=2)=[O:9])[C:3]1=[O:20].[H-].[Na+].Br[CH2:25][C:26]([C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)=[O:27].C(OCC)(=O)C>CN(C=O)C>[CH3:1][C:2]1([CH3:21])[N:6]([CH2:25][C:26](=[O:27])[C:28]2[CH...
1
ClC[C@H]1OC(OC1)(C)C.N1N=CC(=C1)C=1N=C(C=2N(C1)N=CC2)C=2C=NN(C2)C(C)CC(F)(F)F>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>CC1(OC[C@H](O1)CN1N=CC(=C1)C=1N=C(C=2N(C1)N=CC2)C=2C=NN(C2)C(C)CC(F)(F)F)C
3
BrC1=CC=C(C=C1)C(=O)C1=C(C=C(C=C1)OC)C>[Al](Cl)(Cl)Cl.C1=CC=CC=C1>BrC1=CC=C(C=C1)C(=O)C1=C(C=C(C=C1)O)C
3
IC=1C=NN(C1)C1CC2CCC(C1)N2C.S1C(=NC2=C1C=CC=C2)C=2C(=NC=C(C2)B2OC(C(O2)(C)C)(C)C)N>O.C([O-])([O-])=O.[K+].[K+].COCCOC.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]>S1C(=NC2=C1C=CC=C2)C=2C(=NC=C(C2)C=2C=NN(C2)C2CC1CCC(C2)N1C)N
3
COCCN.C(C=C)NC=1C2=C(N=C(N1)Cl)C(=CS2)C>>C(C=C)NC=1C2=C(N=C(N1)NCCOC)C(=CS2)C
3
CC(COC[C@@H]1N(CCC1)C(=O)OC(C)(C)C)=C>>C(C(C)C)OC[C@@H]1N(CCC1)C(=O)OC(C)(C)C
5
[NH:1]1[CH2:5][CH2:4][C:3]2([C:9]3[CH:10]=[CH:11][CH:12]=[CH:13][C:8]=3[O:7][CH2:6]2)[CH2:2]1.Cl[C:15]1[N:16]=[N:17][C:18]([C:21]2[O:25][N:24]=[C:23]([CH3:26])[N:22]=2)=[CH:19][CH:20]=1.C(=O)([O-])[O-].[K+].[K+].O>CN(C)C=O>[CH3:26][C:23]1[N:22]=[C:21]([C:18]2[N:17]=[N:16][C:15]([N:1]3[CH2:5][CH2:4][C:3]4([C:9]5[CH:10]=...
1
C(C=C)(=O)Cl.Cl.C(C)(C)(C)C=1OC=C(N1)C(=O)NCC1=C(C=C(C=C1)C1=C(C=NC=C1)N1CC(CCC1)NC)C>ClCCl.CCN(CC)CC.C(O)([O-])=O.[Na+]>C(C)(C)(C)C=1OC=C(N1)C(=O)NCC1=C(C=C(C=C1)C1=C(C=NC=C1)N1CC(CCC1)N(C(C=C)=O)C)C
3
[C:1]([N:8]([CH3:20])[C@H:9]([C:17]([OH:19])=[O:18])[CH2:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1)([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2].C(N1CCOCC1)C.C(OC(Cl)=O)C(C)C.[NH2:37][C@H:38]([CH2:43][OH:44])[CH2:39][CH2:40][S:41][CH3:42]>O1CCCC1.C(O)(=O)C>[C:1]([N:8]([CH3:20])[C@H:9]([C:17]([OH:19])=[O:18])[CH2:...
1
[C:1]([C:5]1[NH:6][C:7]2[C:12]([CH:13]=1)=[C:11]([F:14])[C:10]([N+:15]([O-])=O)=[CH:9][CH:8]=2)([CH3:4])([CH3:3])[CH3:2].[BH4-].[Na+].O>CO.Cl[Ni]Cl>[C:1]([C:5]1[NH:6][C:7]2[C:12]([CH:13]=1)=[C:11]([F:14])[C:10]([NH2:15])=[CH:9][CH:8]=2)([CH3:4])([CH3:2])[CH3:3]
1
O=C1NC2=CC=C(C=C2C1)C#N.ClC1=CC=C(C=N1)S(=O)(=O)N1CCN(CC1)C>N(C)(C)C=O.[H-].[Na+]>OC=1NC2=CC=C(C=C2C1C1=NC=C(C=C1)S(=O)(=O)N1CCN(CC1)C)C#N
3
[C:1]([O-:4])([O-])=O.[K+].[K+].[CH3:7][C:8]1[CH:13]=[CH:12][CH:11]=[C:10]([CH2:14][CH:15]=C)[C:9]=1[CH3:17].FC(F)(F)C(C)=O.OO>O.ClCCl.C(#N)C.C(N(CC([O-])=O)CC(O)=O)CN(CC([O-])=O)CC(O)=O.[Na+].[Na+]>[CH3:17][C:9]1[C:8]([CH3:7])=[CH:13][CH:12]=[CH:11][C:10]=1[CH2:14][CH:15]1[CH2:1][O:4]1
1
[N+:1]([C:4]1[CH:14]=[CH:13][C:7]2[NH:8][C:9](=O)[CH2:10][O:11][C:6]=2[CH:5]=1)([O-:3])=[O:2].B.C1COCC1>C1COCC1>[N+:1]([C:4]1[CH:14]=[CH:13][C:7]2[NH:8][CH2:9][CH2:10][O:11][C:6]=2[CH:5]=1)([O-:3])=[O:2]
1
C1(=CC=CC=C1)C1=CC(=NN1)C(=O)NCC(=O)O.Cl.FC1=C(OC2CCNCC2)C=C(C=C1)F>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>FC1=C(OC2CCN(CC2)C(CNC(=O)C2=NNC(=C2)C2=CC=CC=C2)=O)C=C(C=C1)F
3
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:33]=[CH:34][C:35]=1[O:36][CH3:37])[CH2:6][CH:7]1[C:16]2[C:11](=[CH:12][C:13]([O:18][CH3:19])=[C:14]([OH:17])[CH:15]=2)[CH2:10][CH2:9][N:8]1[CH2:20][C:21]([NH:23][CH:24]1[C:32]2[C:27](=[CH:28][CH:29]=[CH:30][CH:31]=2)[CH2:26][CH2:25]1)=[O:22].Br[CH2:39][C:40]([O:42][CH3:43])=[O:41]>>[C...
1
C(CCC)=C1C(N(C(S1)=O)CCCCOC=1C=2N(C=CC1)C(=CN2)C(C(F)(F)F)=O)=O>CO[H].Cl>Cl.C(CCC)=C1C(N(C(S1)=O)CCCCOC=1C=2N(C=CC1)C(=CN2)C(C(F)(F)F)=O)=O
3
[NH2:1][C:2]1[CH:3]=[C:4]([OH:9])[CH:5]=[CH:6][C:7]=1[NH2:8].[CH3:10][O:11][C:12]([NH:14][C:15](=NC(OC)=O)SC)=[O:13]>CO.C(O)(=O)C>[CH3:10][O:11][C:12](=[O:13])[NH:14][C:15]1[NH:8][C:7]2[CH:6]=[CH:5][C:4]([OH:9])=[CH:3][C:2]=2[N:1]=1
1
[Cl:1][C:2]1[N:7]=[CH:6][C:5]([CH2:8][N:9]2[C:13]([CH3:14])=[C:12]([C:15]3[CH:20]=[CH:19][C:18]([C:21]#[N:22])=[CH:17][CH:16]=3)[C:11]([C:23]#[N:24])=[C:10]2[CH2:25][CH3:26])=[CH:4][C:3]=1[CH2:27][OH:28].O1CCCC1.O.[C:35]1([S:41]([OH:44])(=[O:43])=[O:42])[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1>C(OCC)C>[C:35]1([S:41]([OH...
2
[CH:1]([C:3]1[O:7][C:6]([C:8]([OH:10])=[O:9])=[CH:5][CH:4]=1)=[O:2].[CH2:11](O)[CH3:12].S(=O)(=O)(O)O>O>[CH:1]([C:3]1[O:7][C:6]([C:8]([O:10][CH2:11][CH3:12])=[O:9])=[CH:5][CH:4]=1)=[O:2]
1
C(O[CH:5]1[S:25][C@H:24]([CH2:26][O:27][CH2:28][C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[C@@H:15]([O:16][CH2:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[C@@H:6]1[O:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)(=O)C.[NH:35]1[CH:42]=[CH:41][C:39]([NH2:40])=[N:38][C:36]1=[O:37].C(#N)C.C[Si](C)(C)N[S...
1
C[Si]([N-][Si](C)(C)C)(C)C.[Li+].[Si:11]([O:28][CH2:29][C@@H:30]([N:33]1[C@H:38]([C:39]2[CH:44]=[CH:43][C:42]([Cl:45])=[CH:41][CH:40]=2)[C@@H:37]([C:46]2[CH:51]=[CH:50][CH:49]=[C:48]([Cl:52])[CH:47]=2)[CH2:36][CH2:35][C:34]1=[O:53])[CH2:31][CH3:32])([C:24]([CH3:27])([CH3:26])[CH3:25])([C:18]1[CH:23]=[CH:22][CH:21]=[CH:...
1
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]([O:24][CH2:25][C@@H:26]([O:29][C@@H:30]([N:33]2[C:39](=[O:40])[NH:38][C:36](=[O:37])[CH:35]=[CH:34]2)[CH2:31][OH:32])[CH2:27][OH:28])([C:16]2[CH:21]=[CH:20][C:19]([O:22][CH3:23])=[CH:18][CH:17]=2)[C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)=[CH:5][CH:4]=1.C1(C)C=CC=CC=1.N1C...
1
C([O:8][C:9]1[C:14]2[NH:15][C:16](=[O:19])[CH2:17][O:18][C:13]=2[C:12]([C:20](=[O:24])[CH:21](O)O)=[CH:11][CH:10]=1)C1C=CC=CC=1.[NH2:25][C:26]1([CH2:29][C:30]2[CH:35]=[CH:34][C:33]([N:36](CC3C=CC=CC=3)CC3C=CC=CC=3)=[CH:32][CH:31]=2)[CH2:28][CH2:27]1.FC(F)(F)C([O-])=O>>[NH2:36][C:33]1[CH:32]=[CH:31][C:30]([CH2:29][C:26]...
1
O=P(Cl)(Cl)[Cl:3].[N+:6]1([O-])[CH:11]=[CH:10][CH:9]=[C:8]2[CH2:12][N:13]([C:15]([O:17][CH2:18][CH3:19])=[O:16])[CH2:14][C:7]=12>>[Cl:3][C:9]1[CH:10]=[CH:11][N:6]=[C:7]2[CH2:14][N:13]([C:15]([O:17][CH2:18][CH3:19])=[O:16])[CH2:12][C:8]=12
1
[C:1]([C:5]1[N:10]=[C:9]2[NH:11][N:12]=[CH:13][C:8]2=[C:7]([N:14]2[CH2:18][CH2:17][C:16]([F:20])([F:19])[CH2:15]2)[N:6]=1)([CH3:4])([CH3:3])[CH3:2].[Cl:21][C:22]1[C:27]([CH2:28]Cl)=[CH:26][CH:25]=[CH:24][N:23]=1>>[C:1]([C:5]1[N:10]=[C:9]2[N:11]([CH2:28][C:27]3[C:22]([Cl:21])=[N:23][CH:24]=[CH:25][CH:26]=3)[N:12]=[CH:13...
2
FC=1C=C2C=CC(=CC2=CC1)C(=O)O>>FC=1C=C2C=CC(=CC2=CC1)CO
5
[F:1][C:2]([F:7])([F:6])[C:3]([OH:5])=[O:4].FC(F)(F)C(O)=O.[Cl:15][C:16]1[CH:17]=[N:18][C:19]2[NH:20][C:21]3[CH:22]=[CH:23][CH:24]=[C:25]([CH:38]=3)[CH2:26][CH2:27][C:28]3[CH:36]=[C:32]([NH:33][C:34]=1[N:35]=2)[CH:31]=[C:30]([NH2:37])[CH:29]=3.[CH3:39][C:40]1[O:44][N:43]=[C:42]([C:45](Cl)=[O:46])[CH:41]=1>>[F:1][C:2]([...
1
COC(CCC1=CC=C(C2=CC=CC=C12)C(=O)O)=O.Cl.Cl.CC1(CN(CCC1)CCCOC1=CC=C(C=C1)C1CCNCC1)C>>CC1(CN(CCC1)CCCOC1=CC=C(C=C1)C1CCN(CC1)C(=O)C1=CC=C(C2=CC=CC=C12)CCC(=O)OC)C
5
[OH:1][C:2]1[CH:7]=[CH:6][C:5](B(O)O)=[CH:4][CH:3]=1.Br[C:12]1[CH:20]=[CH:19][CH:18]=[C:17]2[C:13]=1/[C:14](=[CH:22]/[C:23]1[NH:24][CH:25]=[CH:26][C:27]=1[O:28][CH3:29])/[C:15](=[O:21])[NH:16]2.C([O-])([O-])=O.[Na+].[Na+]>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=CC=CC=2...
1
BrCC1CC1.C(#N)C1CN(C1)C(=O)OC(C)(C)C>>C(#N)C1(CN(C1)C(=O)OC(C)(C)C)CC1CC1
5
C1(CC1)CCl.CN1N=C(C=C1)NC(=O)C1=CC2=C(CC(O2)(C)C)C(=C1)O>CC#N.C(=O)([O-])[O-].[Cs+].[Cs+]>CN1N=C(C=C1)NC(=O)C1=CC2=C(CC(O2)(C)C)C(=C1)OCC1CC1
3
ClC=1C=CC2=C(N(C(N=[N+]2[O-])=O)CC=C)C1>O.O1CCOCC1.I(=O)(=O)(=O)[O-].[Na+].[Os](=O)(=O)(=O)=O>ClC=1C=CC2=C(N(C(N=[N+]2[O-])=O)CC=O)C1
3
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3.OS(=O)(=O)O>ClCCl>COC(=O)[C@H](C=1C=CC=CC1Cl)N2CCC3=C(C=CS3)C2
3
C(C)OC=C(C(=O)OCC)C(=O)OCC.NC1=NC(=NC(=C1)N)SCC>CCO[H]>NC1=CC(=NC(=N1)SC)NC=C(C(=O)OCC)C(=O)OCC
3
Br[C:2]1[CH:10]=[CH:9][C:8]([Br:11])=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].C1(C)C=CC=CC=1.[CH3:19][O:20][C:21]1[CH:26]=[C:25]([F:27])[CH:24]=[CH:23][C:22]=1O.C(=O)([O-])[O-:30].[Cs+].[Cs+]>O.CCOC(C)=O>[Br:11][C:8]1[CH:9]=[CH:10][C:2]([O:30][C:24]2[CH:23]=[CH:22][C:21]([O:20][CH3:19])=[CH:26][C:25]=2[F:27])=[C:3]([CH:7]=1)[C...
1
N1[C@H](C(=O)N)CCC1.FC=1C=C(C=CC1C(=O)O)C1=CC(=C(C=C1)OCC1CCN(CC1)CC(C)(C)F)CO>ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>FC1=C(C(=CC=C1)C1=CC(=C(C=C1)OCC1CCN(CC1)CC(C)(C)F)CO)C(=O)N1[C@@H](CCC1)C(=O)N
3
[C:1](=O)([O-])[O-].[K+].[K+].CI.[CH3:9][C:10]1[C:15]([C:16]([OH:18])=[O:17])=[CH:14][N:13]=[CH:12][CH:11]=1>CN(C)C=O>[CH3:9][C:10]1[C:15]([C:16]([O:18][CH3:1])=[O:17])=[CH:14][N:13]=[CH:12][CH:11]=1
1
[OH:1][CH2:2][CH2:3][N:4]1[C:10]2[N:11]=[CH:12][CH:13]=[CH:14][C:9]=2[C:8]2[CH:15]=[CH:16][CH:17]=[CH:18][C:7]=2[CH:6]([NH:19][C:20](=[O:31])[C@@H:21]([NH:23]C(=O)OC(C)(C)C)[CH3:22])[C:5]1=[O:32].Cl>C(#N)C>[NH2:23][C@@H:21]([CH3:22])[C:20]([NH:19][C@H:6]1[C:7]2[CH:18]=[CH:17][CH:16]=[CH:15][C:8]=2[C:9]2[CH:14]=[CH:13][...
1
N1[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(OCC2=CC=CC=C2)=O)C1=O>>N1[C@@H](CCCCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CCC(O)=O)C1=O
5
ClC1=C(C=CC=C1Cl)C=1N=C(SC1)N1CCN(CC1)C(=O)OC(C)(C)C>>ClC1=C(C=CC=C1Cl)C=1N=C(SC1)N1CCNCC1
5
OC1=C(C(N(C2=CC=CC=C12)C)=O)[N+](=O)[O-]>P(=O)(Cl)(Cl)Cl>ClC1=C(C(N(C2=CC=CC=C12)C)=O)[N+](=O)[O-]
3
Cl.N1[C@@H](CCC1)CC(=O)OC>CCN(CC)CC.CC(=O)C.ClCCCl.C(#N)[BH3-].[Na+]>C(C)(C)N1[C@@H](CCC1)CC(=O)OC
3
[F:1][C:2]([F:13])([F:12])[C:3]1[CH:8]=[CH:7][N:6]=[CH:5][C:4]=1[C:9](O)=[O:10].C(Cl)(=O)C(Cl)=O.CC1C=C(C)N=C(CN)[N:22]=1.C(N(CC)CC)C>ClCCl.CN(C=O)C>[F:1][C:2]([F:13])([F:12])[C:3]1[C:4]([C:9]([NH2:22])=[O:10])=[CH:5][N:6]=[CH:7][CH:8]=1
2
BrCCC(OC)OC.Cl.FC1=NC=C(C=C1C=1C(NC(NC1)=O)=O)C>>FC1=NC=C(C=C1C=1C(NC(N(C1)CCC(OC)OC)=O)=O)C
5
Cl.C(#N)C1(CCNCC1)C1=CC=CC=C1.ClC=1C=2C(N3C(=NC2C=CC1)CCC3O)=O>>ClC1=C2C(NC(=NC2=CC=C1)CCCN1CCC(CC1)(C1=CC=CC=C1)C#N)=O
5
C(C1=CC=CC=C1)OC1=CC=C(C=C1)C1=NC=2C(=NC(=CC2)NC=2C=NN(C2)C(=O)OC(C)(C)C)N1COCC[Si](C)(C)C>>C(C1=CC=CC=C1)OC1=CC=C(C=C1)C1=NC=2C(=NC(=CC2)NC=2C=NNC2)N1COCC[Si](C)(C)C
5
NC1=C(C(=O)O)C=CC=C1Br>>NC1=C(C(=O)N)C=CC=C1Br
5
[C:1]1([C:7]2[S:11][CH:10]=[C:9]([N:12]([S:18](=[O:21])(=[O:20])[NH2:19])[CH2:13][C:14]([O:16][CH3:17])=[O:15])C=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.S(Cl)([Cl:25])(=O)=O.[CH:27]([Cl:30])(Cl)Cl>C(Cl)Cl>[Cl:25][C:10]1[S:11][C:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)=[C:27]([Cl:30])[C:9]=1[N:12]([S:18](=[O:21])(=[O:2...
2
NC1=NC=CC(=C1)C=1C=C(C=CC1C)CCC(=O)OC>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[Cl-].[NH4+]>NC1=NC=CC(=C1)C=1C=C(C=CC1C)CCCO
3
COC(C1=C(C=CC(=C1)CN(C([C@H](CC1=C(C=C(C=C1C)C(N)=O)C)NC(=O)OC(C)(C)C)=O)[C@@H](C)C=1NC=C(N1)C1=CC=CC=C1)OC)=O>C(C)(C)O.[OH-].[Li+]>[Li+].C(C)(C)(C)OC(=O)N[C@H](C(=O)N([C@@H](C)C=1NC=C(N1)C1=CC=CC=C1)CC=1C=CC(=C(C(=O)[O-])C1)OC)CC1=C(C=C(C=C1C)C(N)=O)C
3
[CH:1]([N-]C(C)C)(C)C.[Li+].[CH3:9][C:10]1[CH:11]=[C:12]([NH:21][C:22]2N=[C:26]([C:28]([F:31])([F:30])[F:29])[CH:25]=[CH:24][N:23]=2)[CH:13]=[C:14]([C:16]2[S:20][CH:19]=[N:18][CH:17]=2)[CH:15]=1.[Br:32][C:33]1[CH:34]=[CH:35][C:36]([C:39](=[O:41])[CH3:40])=[N:37][CH:38]=1>C1COCC1>[Br:32][C:33]1[CH:34]=[CH:35][C:36]([C:3...
1
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.IC=1C=C(C=CC1)CC(=O)NCCOC>>IC=1C=C(CCN(C(OC(C)(C)C)=O)CCOC)C=CC1
5
C1(CCC1)NS(=O)(=O)C1=CC=C(C=C1)[N+](=O)[O-]>CCO[H].[HH].[Pd]>C1(CCC1)NS(=O)(=O)C1=CC=C(N)C=C1
3
[CH3:1][C:2]1[O:6][N:5]=[C:4]([CH2:7][O:8][C:9]2[CH:14]=[CH:13][C:12]([N+:15]([O-])=O)=[CH:11][CH:10]=2)[N:3]=1.S(=O)(=O)(O)[O-].[Na+].C(=O)(O)[O-].[Na+].C([O-])([O-])=O.[K+].[K+]>C1COCC1.O>[CH3:1][C:2]1[O:6][N:5]=[C:4]([CH2:7][O:8][C:9]2[CH:14]=[CH:13][C:12]([NH2:15])=[CH:11][CH:10]=2)[N:3]=1
1
[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[CH:12]1[CH2:17][CH2:16][CH:15]([S:18]([OH:21])(=O)=[O:19])[CH2:14][CH2:13]1.P(Cl)(Cl)(Cl)(Cl)[Cl:23]>>[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[CH:12]1[CH2:17][CH2:16][CH:15]([S:18]([Cl:23])(=[O:21])=[O:19])[CH2:...
1
[C:1]([C:3]1[CH:4]=[C:5]([CH:20]=[CH:21][CH:22]=1)[CH2:6][NH:7][C:8]1[CH:13]=[C:12]([C:14]2[NH:18][N:17]=[N:16][N:15]=2)[CH:11]=[CH:10][C:9]=1F)#[CH:2].N[C:24]1C=C(C2NN=NN=2)C=C[CH:29]=1.C1C2C(=CC=CC=2)C=CC=1C=O>>[CH:4]1[C:3]2[C:22](=[CH:24][CH:29]=[CH:2][CH:1]=2)[CH:21]=[CH:20][C:5]=1[CH2:6][NH:7][C:8]1[CH:9]=[CH:10][...
2
C(\C=C\CCC#C)(=O)N1C(CCC1)=O>ClCCl.C(C)(=O)O.C(O)([O-])=O.[Na+].C1CCC2=NCCCN2CC1.N(=[N+]=[N-])[Si](C)(C)C>N(=[N+]=[N-])C(CC(=O)N1C(CCC1)=O)CCC#C
3
BrCC(=O)OCC.NC(C1=CC=CC=C1)C1=CC=CC=C1>>C(C1=CC=CC=C1)(C1=CC=CC=C1)NCC(=O)OCC
5
FC1=CC=C(CO)C=C1>O(O[H])[H].O.ClCCl.CC1(N(C(CCC1)(C)C)[O])C.[K+].[Br-].C1(=CC=CC=C1)S(=O)(=O)O>FC1=CC=C(C=O)C=C1
3
[C:1](OC(=O)C)(=[O:3])[CH3:2].[OH:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:11][C:10]=1[CH2:21][CH2:22][CH3:23].N1C=CC=CC=1>CN(C1C=CN=CC=1)C>[C:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:11][C:10]=1[CH2:21][CH2:22][CH3:23])(=[O:3])[CH3...
1
[C:1]([O:5][C:6]([NH:8][CH2:9][C:10]1[N:11]([CH2:30][CH:31]([CH3:33])[CH3:32])[C:12](=[O:29])[C:13]2[C:18]([C:19]=1[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1)=[CH:17][C:16]([C:26](O)=[O:27])=[CH:15][CH:14]=2)=[O:7])([CH3:4])([CH3:3])[CH3:2].CN1CCOCC1.ClC(OCC)=O.[BH4-].[Na+]>O1CCCC1.O.CO>[OH:27][CH2:26][C:16]1[CH:17...
2
C(#N)C=1C(OC(C1C)(C)C)=C(C#N)C#N.C(CCC)N(C1=CC(=C(C=C1)C=CC1=CC(=C(C=O)C=C1C)C)OC)CCCC>>C(CCC)N(C1=CC(=C(C=C1)C=CC1=CC(=C(C=C1C)C=CC1=C(C(OC1(C)C)=C(C#N)C#N)C#N)C)OC)CCCC
5
[F:1][C:2]([F:17])([F:16])[C:3]([C:5]1[CH:6]=[C:7]([CH:13]=[CH:14][CH:15]=1)[C:8]([O:10][CH2:11][CH3:12])=[O:9])=O.N1C=CC=CC=1.Cl.[NH2:25][OH:26]>C(O)C>[F:1][C:2]([F:17])([F:16])/[C:3](/[C:5]1[CH:6]=[C:7]([CH:13]=[CH:14][CH:15]=1)[C:8]([O:10][CH2:11][CH3:12])=[O:9])=[N:25]/[OH:26]
1
C(C)OC(C=C(CNC(CC1C2CCC1CC2)C(=O)OC)OC2=C(C=CC=C2)Cl)=O>>COC(C(CC1C2CCC1CC2)N2C(C=C(C2)OC2=C(C=CC=C2)Cl)=O)=O
5
COCCl.C(C1=CC=CC=C1)OC[C@@H]1[C@]2(C)[C@@H](CC1)[C@@H]1C[C@H]([C@H]3C[C@@H](CC[C@]3(C)[C@H]1CC2)O)OC>>C(C1=CC=CC=C1)OC[C@@H]1[C@]2(C)[C@@H](CC1)[C@@H]1C[C@H]([C@H]3C[C@@H](CC[C@]3(C)[C@H]1CC2)OCOC)OC
5
C1(CC1)[C@H]([C@@H](C(=O)OC)C)C1=CC=C2CCC(OC2=C1)C1=C(C=C(C=C1)O)F>>C1(CC1)[C@H]([C@@H](C(=O)OC)C)C1=CC=C2CCC(OC2=C1)C1=C(C=C(C=C1)OS(=O)(=O)C(F)(F)F)F
5
FC(C1=CC(=NC=C1)NC(OC(C)(C)C)=O)F>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>FC(C1=CC(=NC=C1)N)F
3
[N:1]1[CH:6]=[CH:5][C:4]([C:7]2[CH:8]=[C:9]([NH:12]C(=O)C)[NH:10][N:11]=2)=[CH:3][CH:2]=1>Cl>[NH2:12][C:9]1[NH:10][N:11]=[C:7]([C:4]2[CH:5]=[CH:6][N:1]=[CH:2][CH:3]=2)[CH:8]=1
2
[CH3:1][C:2]1[N:7]=[C:6]([CH2:8][O:9][C:10]2[CH:15]=[CH:14][C:13](B3OC(C)(C)C(C)(C)O3)=[CH:12][CH:11]=2)[N:5]=[C:4]([NH2:25])[CH:3]=1.[CH2:26](Br)[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1.ClC1C=CC(C[N:40]2[C:45]3[CH:46]=[C:47](C4C=CC(COC5C=CC=C(C(F)(F)F)C=5)=CC=4)[S:48][C:44]=3[C:43](=[O:67])[N:42]=[CH:41]2)=CC=1....
2
NC1=CC(=C(C(=C1)Cl)C(=O)C=1N=NC(=C(C1)C(C)C)Cl)Cl>C(C)(=O)O.C(C)(=O)[O-].[Na+].C(O)([O-])=O.[Na+].C1(C=2C(C(=O)O1)=CC=CC2)=O>ClC=1C=C(C=C(C1C(=O)C1=NNC(C(=C1)C(C)C)=O)Cl)N1C(C2=CC=CC=C2C1=O)=O
3
Cl.[F:2][C:3]1[CH:10]=[CH:9][CH:8]=[C:7]([O:11][CH2:12][CH:13]2[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]2)[C:4]=1[C:5]#[N:6].[I:19][C:20]1[CH:21]=[C:22]([CH:26]=[CH:27][CH:28]=1)[C:23](Cl)=[O:24].C(N(CC)CC)C>>[I:19][C:20]1[CH:21]=[C:22]([CH:26]=[CH:27][CH:28]=1)[C:23]([N:16]1[CH2:17][CH2:18][CH:13]([CH2:12][O:11][C:7]2[C...
1
[CH3:1][O:2][CH2:3][C@@H:4]1[CH2:8][CH2:7][CH2:6][N:5]1[CH2:9][C:10]#[C:11][C:12]([OH:14])=O.CN1CCOCC1.ClC(OCC(C)C)=O.[NH2:30][C:31]1[CH:32]=[C:33]2[C:38](=[CH:39][CH:40]=1)[N:37]=[CH:36][C:35]([C:41]#[N:42])=[C:34]2[NH:43][C:44]1[CH:49]=[CH:48][CH:47]=[C:46]([Br:50])[CH:45]=1.C([O-])(O)=O.[Na+]>C1COCC1.N1C=CC=CC=1>[Br...
1
[Cl:1][C:2]1[CH:7]=[C:6]([O:8][CH2:9][C:10]([CH:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)=O)[CH:5]=[CH:4][N:3]=1.COC(OC)[N:21]([CH3:23])C.O.[NH2:27]N>C(O)(=O)C>[Cl:1][C:2]1[CH:7]=[C:6]([O:8][C:9]2[C:10]([CH:12]3[CH2:17][CH2:16][O:15][CH2:14][CH2:13]3)=[N:27][NH:21][CH:23]=2)[CH:5]=[CH:4][N:3]=1
2
FC1=C(C(=O)OC)C=CC(=C1)O>BrBr.C(C)(=O)O>BrC=1C(=CC(=C(C(=O)OC)C1)F)O
3
C[O:2][C:3](=[O:17])[CH2:4][CH:5]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[CH2:7][N:6]1[CH:14]([CH3:16])[CH3:15].[OH-].[Na+]>CO>[CH:14]([N:6]1[CH2:7][C:8]2[C:13](=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:5]1[CH2:4][C:3]([OH:17])=[O:2])([CH3:16])[CH3:15]
1
[CH3:1][NH:2][CH2:3][C@H:4]1[CH2:9][CH2:8][C@H:7]([C:10]([OH:12])=[O:11])[CH2:6][CH2:5]1.Cl.C[Si](C)(C)N[Si](C)(C)C.[CH:23]1[C:28]([O:29][C:30](Cl)=[O:31])=[CH:27][CH:26]=[C:25]([Cl:33])[CH:24]=1.[OH-].[Na+].Cl>O>[Cl:33][C:25]1[CH:26]=[CH:27][C:28]([O:29][C:30]([N:2]([CH2:3][C@H:4]2[CH2:9][CH2:8][C@H:7]([C:10]([OH:12])...
1
NC1=NC=C(C=C1)B1OC(C(O1)(C)C)(C)C.ClC1=CN=C(S1)N(S(=O)(=O)C1=CC(=C(C=C1)OC1=C(C=C(C=C1)F)I)C#N)CC1=C(C=C(C=C1)OC)OC>c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(=O)([O-])[O-].[Cs+].[Cs+]>NC1=CC=C(C=N1)C1=C(OC2=C(C=C(C=C2)S(=O)(=...
3
C(C=C)(=O)Cl.NC=1C=C(C=NC1)Br>O.ClCCl.CCN(CC)CC>BrC=1C=C(C=NC1)NC(C=C)=O
3
[O:1]([C:8]1[CH:9]=[C:10]([CH:13]=[CH:14][C:15]=1[F:16])[CH:11]=[O:12])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:17][C:18]1([CH3:26])[C:20]([CH3:22])([CH3:21])[CH:19]1[C:23](Cl)=[O:24].[C-:27]#[N:28].[Na+].O>[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.C1(C)C=CC=CC=1.CCCCCC>[C:27]([CH:11]([O:12][C:23]([CH:19]1[C:18]([CH3:26])(...
1
C(C1=CC=CC=C1)N1CCNCC1.C(C)(C)(C)N1C[C@@H](N(CC1)C(=O)OC(C)(C)C)C(=O)O>>C(C1=CC=CC=C1)N1CCN(CC1)C(=O)[C@@H]1N(CCN(C1)C(C)(C)C)C(=O)OC(C)(C)C
5
CN(C(OC(C)(C)C)=O)CB1OC(C(O1)(C)C)(C)C.ClC1=CC(=C(C(=N1)C(C)C)[N+](=O)[O-])C(C)C>O.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].Nc1ccccc1-c2ccccc2[Pd]Cl.CCCCP([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)C3)C4)[C@@]67C[C@@H]8C[C@@H](C[C@@H](C8)C6)C7>C(C)(C)C1=CC(=NC(=C1[N+](=O)[O-])C(C)C)CN(C(OC(C)(C)C)=O)C
3
Cl.C(C1=CC=CC=C1)C1=C(NC2=C1C(=NC=C2)NCC2=CC=C(C=C2)Cl)C>C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)C1=C(NC2=C1C(=NC=C2)NCC2=CC=C(C=C2)Cl)C
3
Br[C:2]1[N:7]=[C:6]([CH:8]=[O:9])[CH:5]=[CH:4][CH:3]=1.[F:10][C:11]([F:22])([F:21])[C:12]1[CH:17]=[CH:16][C:15](B(O)O)=[CH:14][CH:13]=1.C([O-])([O-])=O.[Na+].[Na+]>COCCOC.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=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC...
1
ClCCN1CCOCC1.CN1N=CC(=C1)N>N(C)(C)C=O.[I-].[K+].C(=O)([O-])[O-].[Cs+].[Cs+]>FC(C(=O)O)(F)F.CN1N=CC(=C1)NCCN1CCOCC1
3
ClC(C(=O)OCC)C(=O)C(F)(F)F.FC1=C(COC=2C(=NC=C(C2)C)N)C(=CC=C1)F>CCO[H]>FC1=C(COC=2C=3N(C=C(C2)C)C(=C(N3)C(F)(F)F)C(=O)OCC)C(=CC=C1)F
3
C(C)O.Cl.CC(C)(C)OC(=O)N1CCC(CC1)(O)CC1=CC=C(C=C1)F>>Cl.FC1=CC=C(CC2(CCNCC2)O)C=C1
5
[N:1]1([S:7]([C:10]2[CH:11]=[C:12]([CH:16]=[CH:17][CH:18]=2)[C:13]([OH:15])=O)(=[O:9])=[O:8])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[C@@H:19]1([NH2:29])[C:28]2[C:23](=[CH:24][CH:25]=[CH:26][CH:27]=2)[CH2:22][CH2:21][CH2:20]1>>[N:1]1([S:7]([C:10]2[CH:11]=[C:12]([CH:16]=[CH:17][CH:18]=2)[C:13]([NH:29][C@@H:19]2[C:28]3[C:23...
1
OCC#CC=1C=C(C=CC1)S(=O)(=O)NC1=CC=CC=C1>>O=CC#CC=1C=C(C=CC1)S(=O)(=O)NC1=CC=CC=C1
5
C(C)OC1=C(C(=O)Cl)C=CC=C1.C(C)(C)(C)OC(=O)N1CC2=C(N=C(N=C2)N)CC1>ClCCl.c1ccncc1>C(C)(C)(C)OC(=O)N1CC2=C(N=C(N=C2)NC(C2=C(C=CC=C2)OCC)=O)CC1
3
[CH3:1][NH:2][C:3]1[C:4]([NH2:9])=[CH:5][CH:6]=[CH:7][CH:8]=1.C(N(CC)CC)C.[F:17][C:18]1[CH:26]=[C:25]([F:27])[CH:24]=[CH:23][C:19]=1[C:20](Cl)=O.CCOCC>ClCCl>[F:17][C:18]1[CH:26]=[C:25]([F:27])[CH:24]=[CH:23][C:19]=1[C:20]1[N:2]([CH3:1])[C:3]2[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=2[N:9]=1
1
C(C=C)N.ClCCS(=O)(=O)Cl>ClCCl.CCN(CC)CC>C(C=C)NS(=O)(=O)C=C
3
FC=1C=CC(=NC1)CNC(C)=O>>FC=1C=CC=2N(C1)C(=NC2)C
5
OC=1C=C(C=CC1)S(=O)(=O)C(C(=O)OCC)(C)C>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>OCC(C)(C)S(=O)(=O)C=1C=C(C=CC1)O
3
[F:1][C:2]1[CH:3]=[C:4]([C:13]2[N:18]=[C:17]([N:19]3[CH2:23][CH2:22][CH2:21][CH:20]3[C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[C:16]([C:30](O)=[O:31])=[CH:15][CH:14]=2)[CH:5]=[C:6]([O:8][CH2:9][CH:10]([CH3:12])[CH3:11])[CH:7]=1.Cl[S:34]([N:37]=C=O)(=[O:36])=[O:35].[NH:40]1[CH2:44][CH2:43][C@@H:42]([NH:45]C(=O)OC(C...
2
C(=N[C:15]1[CH:20]=[N:19][C:18]([CH2:21][N:22]2[CH:26]=[CH:25][N:24]=[C:23]2[C:27]2[CH:32]=[CH:31][CH:30]=[C:29]([F:33])[N:28]=2)=[C:17]([CH2:34][CH2:35][CH3:36])[N:16]=1)(C1C=CC=CC=1)C1C=CC=CC=1.[ClH:37]>C1COCC1>[Cl:37][C:15]1[N:16]=[C:17]([CH2:34][CH2:35][CH3:36])[C:18]([CH2:21][N:22]2[CH:26]=[CH:25][N:24]=[C:23]2[C:...
2
BrC=1C(N(C=C(C1)Br)C)=O.NC1=NNC(=C1)CC>O1CCOCC1.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1.C(=O)([O-])[O-].[Cs+].[Cs+]>BrC=1C=C(C(N(C1)C)=O)NC1=NNC(=C1)CC
3
BrC=1C=CC=2N(C3=CC=C(C=C3C2C1)Br)CC(CNC1=CC(=CC=C1)OC)O>>BrC=1C=CC=2N(C3=CC=C(C=C3C2C1)Br)CC(CNC1=CC(=CC=C1)OC)=O
5
C(C)(C)(C)C=1C=C(C(=C(C1)NC(NC1=CC=C(C2=CC=CC=C12)OC1=CC(=NC=C1)NC1=CC(=C(C(=O)NCCCCCCC(=O)OC)C=C1)OC)=O)OC)NS(=O)(=O)C>>Cl.C(C)(C)(C)C=1C=C(C(=C(C1)NC(NC1=CC=C(C2=CC=CC=C12)OC1=CC(=NC=C1)NC1=CC(=C(C(=O)NCCCCCCC(=O)O)C=C1)OC)=O)OC)NS(=O)(=O)C
5
[F:1][C:2]1([F:40])[O:6][C:5]2[CH:7]=[CH:8][C:9]([C:11]3([C:14]([NH:16][C@@H:17]4[CH2:22][C@@H:21]([C:23]5[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=5)[O:20][C@@H:19]([C:29]5[CH:38]=[CH:37][C:32]([C:33]([O:35]C)=[O:34])=[CH:31][C:30]=5[F:39])[CH2:18]4)=[O:15])[CH2:13][CH2:12]3)=[CH:10][C:4]=2[O:3]1>CO.[OH-].[Li+]>[F:40][C:2...
2