Datasets:
Derify
/
ReactionSmiles

Dataset card Data Studio Files
xet
 Community
1
smiles
stringlengths
15
6.12k
source_id
int64
1
5
Cl[C:2]1[N:7]2[N:8]=[C:9]([C:14]3[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][CH:15]=3)[C:10]([C:11](=[O:13])[CH3:12])=[C:6]2[CH:5]=[CH:4][CH:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].[CH:28]1([NH2:33])[CH2:32][CH2:31][CH2:30][CH2:29]1.C(OCC)C>C1(C)C=CC=CC=1.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1(P(C2C=CC=CC=2)C2C=CC3C(=CC=CC=3)C...
1
COCC(=O)O.Cl.Cl.ClC=1C(=C(C=CC1)NC1=NC=NC2=CC(=C(C=C12)OC)OC1CCNCC1)F>ClCCl.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>ClC=1C(=C(C=CC1)NC1=NC=NC2=CC(=C(C=C12)OC)OC1CCN(CC1)C(COC)=O)F
3
C(C)OC(C(CC1=CC(=CC=C1)C(C1=CC(=CC=C1)CC(C)(C)C(=O)OCC)=O)(C)C)=O>CO[H].[Na+].[BH4-]>C(C)OC(C(CC1=CC(=CC=C1)C(O)C1=CC(=CC=C1)CC(C)(C)C(=O)OCC)(C)C)=O
3
Cl[C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[CH:4][C:3]=1[O:11][CH3:12].[NH:13]1[CH:17]=[CH:16][N:15]=[CH:14]1>>[CH3:12][O:11][C:3]1[CH:4]=[C:5]([N+:8]([O-:10])=[O:9])[CH:6]=[CH:7][C:2]=1[N:13]1[CH:17]=[CH:16][N:15]=[CH:14]1
2
C(\C=C/CC)O>C(C)OCC.P(Br)(Br)Br>BrC\C=C/CC
3
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10](=[O:16])[C:11]([OH:15])([CH3:14])[CH2:12][OH:13])=[CH:5][C:4]=1[C:17]([F:20])([F:19])[F:18])#[N:2].[C:21]1([CH3:31])[CH:26]=[CH:25][C:24]([S:27](Cl)(=[O:29])=[O:28])=[CH:23][CH:22]=1>N1C=CC=CC=1.ClCCl>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10](=[O:16])[C:11]([OH:15])([CH3:14...
1
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([CH2:10][C:11]3[NH:19][C:18]4[C:13](=[N:14][C:15]([F:21])=[N:16][C:17]=4[NH2:20])[N:12]=3)=[CH:9][C:4]=2[O:3][CH2:2]1.C1C(=O)N([Br:29])C(=O)C1>CN(C=O)C>[F:21][C:15]1[N:14]=[C:13]2[C:18]([NH:19][C:11]([CH2:10][C:8]3[C:7]([Br:29])=[CH:6][C:5]4[O:1][CH2:2][O:3][C:4]=4[CH:9]=3)=[N:12]2)=[C:17...
1
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]2[C:17]3[C:12](=[CH:13][CH:14]=[C:15]([C:18](=[O:26])[C:19]4[CH:24]=[CH:23][C:22]([F:25])=[CH:21][CH:20]=4)[CH:16]=3)[NH:11][C:10](=O)[N:9]=2)[CH:5]=[CH:6][CH:7]=1.P(Cl)(Cl)([Cl:30])=O>>[Cl:30][C:10]1[N:9]=[C:8]([C:4]2[CH:5]=[CH:6][CH:7]=[C:2]([Cl:1])[CH:3]=2)[C:17]2[C:12](=[CH:13][CH:14]=...
1
[F:1][C:2]([F:23])([F:22])[C:3]1[CH:4]=[C:5]([S:9]([CH:12]2[CH2:21][CH2:20][C:15]3([O:19][CH2:18][CH2:17][O:16]3)[CH2:14][CH2:13]2)(=[O:11])=[O:10])[CH:6]=[CH:7][CH:8]=1.C([Li])CCC.C1C=CC(S(N(S(C2C=CC=CC=2)(=O)=O)[F:39])(=O)=O)=CC=1>C1COCC1>[F:39][C:12]1([S:9]([C:5]2[CH:6]=[CH:7][CH:8]=[C:3]([C:2]([F:22])([F:1])[F:23])...
2
[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[O:8][CH:7]([CH:12]1[CH2:17][CH2:16][CH2:15][O:14][CH2:13]1)[CH2:6][C:5]2=O.C[Si]([N:23]=[C:24]=[N:25][Si](C)(C)C)(C)C>C(Cl)Cl.Cl[Ti](Cl)(Cl)Cl>[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[O:8][CH:7]([CH:12]1[CH2:17][CH2:16][CH2:15][O:14][CH2:13]1)[CH2:6]/[C:5]/2=[N...
1
C(#N)C1=CC=C(C=C1)C1C(=C(N(C(C1)=O)C1=CC(=CC=C1)C(F)(F)F)C)C(=O)O>>C(#N)C1=CC=C(C=C1)C1C(=C(N(C(C1)=O)C1=CC(=CC=C1)C(F)(F)F)C)C(=O)OCCO
5
[N:1]1([CH2:7][CH2:8][N:9]2[CH2:13][CH2:12][CH2:11][CH:10]2[C:14]2[CH:19]=[CH:18][C:17]([OH:20])=[CH:16][CH:15]=2)[CH2:6][CH2:5][O:4][CH2:3][CH2:2]1.[CH3:21][N:22]=[C:23]=[O:24].C(=O)([O-])[O-].[K+].[K+].[C:31]([OH:38])(=[O:37])/[CH:32]=[CH:33]/[C:34]([OH:36])=[O:35]>O1CCCC1.C(O)C.C(OC(C)C)(C)C>[C:31]([OH:38])(=[O:37])...
1
[Na].[C:2]([C:6]1[CH:11]=[C:10]([C:12]([CH3:15])([CH3:14])[CH3:13])[CH:9]=[CH:8][C:7]=1[OH:16])([CH3:5])([CH3:4])[CH3:3].[C:17](=[O:19])=[O:18]>O>[C:2]([C:6]1[C:7]([OH:16])=[C:8]([CH:9]=[C:10]([C:12]([CH3:15])([CH3:14])[CH3:13])[CH:11]=1)[C:17]([OH:19])=[O:18])([CH3:5])([CH3:4])[CH3:3]
2
C(OCC[Si](C)(C)C)Cl.C(C=C)C1(NC(OC1)=O)C=1NC=C(N1)C1=CC=C(C=C1)F>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.C(C)(C)N(C(C)C)CC>C(C=C)C1(NC(OC1)=O)C=1N(C=C(N1)C1=CC=C(C=C1)F)COCC[Si](C)(C)C
3
Br[C:2]1[N:3]=[C:4]([C:23]2[O:27][N:26]=[C:25]([C:28]3[CH:33]=[CH:32][C:31]([CH2:34][N:35]([C:42]([O:44][C:45]([CH3:48])([CH3:47])[CH3:46])=[O:43])[CH:36]4[CH2:41][CH2:40][O:39][CH2:38][CH2:37]4)=[CH:30][CH:29]=3)[CH:24]=2)[C:5]([N:8]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[C:9](=[O:15])[O:10][C:11]([C...
1
ClC=1N=C(C2=C(N1)C=C(S2)CO)N2CCOCC2.C1(=CC(=CC=C1)C1=NNC=C1)C>C1(=CC=CC=C1)C.O1CCOCC1.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].P(=O)([O-])([O-])[O-].[K+].[K+].[K+].C(C)(C)(C)P(C1=C(C=CC=C1)C1=C(C=C(C=C1C(C)C)C(C)C)C(C)C)C(C)(C)C>O1CCN(CC1)C=1C...
3
C(C)(C)(C)OC(=O)NC1=CC(=NC(=C1)C(=O)OC)C(=O)OC>CO[H].ClCCl.[Na+].[BH4-]>C(C)(C)(C)OC(=O)NC1=CC(=NC(=C1)CO)C(=O)OC
3
BrC1=CC(=C(C=C1)O)F.BrC1=CC=C(C(=C1C(=O)O)F)OC>>BrC1=CC(=C(OC2=CC=C(C(=C2C(=O)O)F)OC)C=C1)F
5
[F:1][C:2]([F:26])([F:25])[CH2:3][O:4][C:5]1([C:18]2[CH:23]=[CH:22][CH:21]=[C:20]([OH:24])[CH:19]=2)[C:8]2([CH:15]3[CH2:16][CH:11]4[CH2:12][CH:13]([CH2:17][CH:9]2[CH2:10]4)[CH2:14]3)[O:7][O:6]1.N1C=CC=CC=1.[C:33](Cl)(=[O:35])[CH3:34]>C(Cl)Cl>[F:26][C:2]([F:1])([F:25])[CH2:3][O:4][C:5]1([C:18]2[CH:23]=[CH:22][CH:21]=[C:...
1
CI.FC(C=1N=C(N(C1)COCC[Si](C)(C)C)C1(CCOCC1)O)(F)F>C1CCCO1.[H-].[Na+]>COC1(CCOCC1)C=1N(C=C(N1)C(F)(F)F)COCC[Si](C)(C)C
3
CC1=CC=CC=2N(C(=NC21)C2=C(C=CC=C2)[N+](=O)[O-])CC(CCCC)O>N(C)(C)C=O.[H-].[Na+]>C(CCC)C1OC2=C(C3=NC4=C(N3C1)C=CC=C4C)C=CC=C2
3
FC1=CC(=C(C=C1)[N+](=O)[O-])OC>O.NN.CN1C(CCC1)=O>COC=1C=C(C=CC1[N+](=O)[O-])NN
3
ClC=1SC(=NN1)C(F)(F)F.CS(=O)(=O)N1CCC(=CC1)C=1C=C2C(=CN1)OC(=C2)C2CCNCC2>C([O-])([O-])=O.[K+].[K+].CS(=O)C>C(C)(C)OC(C)C.CS(=O)(=O)N1CCC(=CC1)C=1C=C2C(=CN1)OC(=C2)C2CCN(CC2)C=2SC(=NN2)C(F)(F)F
3
[OH:1][CH2:2][CH2:3][CH:4]1[C:9](=[O:10])[NH:8][C:7]2[CH:11]=[CH:12][CH:13]=[CH:14][C:6]=2[S:5]1.[H-].[Na+].[CH3:17]I>CN(C)C=O>[OH:1][CH2:2][CH2:3][CH:4]1[C:9](=[O:10])[N:8]([CH3:17])[C:7]2[CH:11]=[CH:12][CH:13]=[CH:14][C:6]=2[S:5]1
1
[CH:1]1([O:7][CH2:8][CH2:9][CH2:10][CH2:11][O:12][C:13]2[CH:18]=[CH:17][C:16]([CH2:19][CH2:20][CH2:21][O:22][C:23]3[CH:33]=[CH:32][C:26]([C:27]([O:29]CC)=[O:28])=[CH:25][C:24]=3[CH2:34][C:35]([NH:37][CH2:38][C:39]([O:41]C)=[O:40])=[O:36])=[CH:15][CH:14]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[OH-].[Na+].C(O)(=O)C.Cl>C(...
2
[CH:1]1([CH:4]=O)[CH2:3][CH2:2]1.[NH2:6][C:7]1[CH:17]=[CH:16][C:10]([C:11]([O:13][CH2:14][CH3:15])=[O:12])=[CH:9][CH:8]=1.[CH:18](/[NH:21][C:22](=[O:31])[O:23][CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1)=[CH:19]\[CH3:20]>ClCCl>[CH2:24]([O:23][C:22]([NH:21][C@H:18]1[C:8]2[C:7](=[CH:17][CH:16]=[C:10]([C:11]([O...
2
N1N=CC(=C1)C(=O)NCC=1C(=CC(=NC1C)NC(OC(C)(C)C)=O)C.CS(=O)(=O)OCC=1C=C2C=C(C=NC2=CC1)Cl>>ClC=1C=NC2=CC=C(C=C2C1)CN1N=CC(=C1)C(=O)NCC=1C(=CC(=NC1C)NC(OC(C)(C)C)=O)C
5
CC1=C(C(=O)O)C(=CC(=C1F)F)F>ClS(Cl)=O>FC=1C(=C(C(=O)Cl)C(=CC1F)F)C
3
[Br:1][C:2]1[C:3]([C:20]#[N:21])=[C:4]([C:13]2[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=2)[N:5]([CH2:11]Br)[C:6]=1[C:7]([F:10])([F:9])[F:8].[NH:22]1[CH:26]=[CH:25][NH:24][C:23]1=[S:27]>C(O)(C)C>[BrH:1].[Br:1][C:2]1[C:3]([C:20]#[N:21])=[C:4]([C:13]2[CH:18]=[CH:17][C:16]([Cl:19])=[CH:15][CH:14]=2)[N:5]([CH2:11][S:27]...
1
[Br:1][C:2]1[CH:7]=[C:6]([O:8][CH:9]([CH3:11])[CH3:10])[CH:5]=[CH:4][C:3]=1[CH3:12].[Br:13]N1C(=O)CCC1=O.CC(N=NC(C#N)(C)C)(C#N)C>C(Cl)(Cl)(Cl)Cl>[Br:1][C:2]1[CH:7]=[C:6]([O:8][CH:9]([CH3:10])[CH3:11])[CH:5]=[CH:4][C:3]=1[CH2:12][Br:13]
2
[C:1]([O:4][C@H:5]1[C@@H:9]([O:10][C:11](=[O:13])[CH3:12])[C@H:8]([N:14]2[CH:22]=[N:21][C:20]3[C:15]2=[N:16][C:17]([Cl:24])=[N:18][C:19]=3Cl)[O:7][C@@H:6]1[CH2:25][S:26][CH2:27][CH2:28][CH:29]([NH:34][C:35]([O:37][CH2:38][CH:39]1[C:51]2[CH:50]=[CH:49][CH:48]=[CH:47][C:46]=2[C:45]2[C:40]1=[CH:41][CH:42]=[CH:43][CH:44]=2...
2
OC(C)(C)C(C)(C)O.BrCC=1C=C(C=CC1)B(O)O>>BrCC=1C=C(C=CC1)B1OC(C(O1)(C)C)(C)C
5
Cl.[NH2:2][OH:3].C(N(CC)CC)C.[Cl:11][C:12]1[CH:19]=[C:18]([O:20][CH3:21])[C:17]([F:22])=[CH:16][C:13]=1[C:14]#[N:15]>CCO>[Cl:11][C:12]1[CH:19]=[C:18]([O:20][CH3:21])[C:17]([F:22])=[CH:16][C:13]=1[C:14]([NH:2][OH:3])=[NH:15]
2
COC(C)(C)ON.C1(=CC=CC=C1)C(C(=O)NC1=CC=C(C=C1)C=CC(=O)O)CC1=CC=CC=C1>C1CCCO1.CCN(CC)CC.ClC(=O)OCC>C1=CC=C(C=C1)CC(C2=CC=CC=C2)C(=O)NC3=CC=C(C=C3)/C=C/C(=O)NO
3
O1CCOC2=C1C=CC(=C2)CNC2CCN(CC2)CCN2C(C=CC1=C(C=CC=C21)OCC(=O)NC)=O>>Cl.O1CCOC2=C1C=CC(=C2)CNC2CCN(CC2)CCN2C(C=CC1=C(C=CC=C21)OCC(=O)NC)=O
5
[N+](=O)([O-])C=1C=C(C=CC1)S(=O)(=O)OC[C@@H]1CO1.BrC1=CC(=C(C=C1)C(C)=O)O>N(C)(C)C=O.[H-].[Na+]>BrC1=CC(=C(C=C1)C(C)=O)OC[C@H]1OC1
3
[CH3:1][O:2][C:3]1[CH:4]=[C:5]2[C:10](=[CH:11][C:12]=1[O:13][CH3:14])[CH:9]=[N:8][CH2:7][CH2:6]2.[CH3:15][C:16]1[CH:23]=[CH:22][C:19]([CH2:20][Cl:21])=[CH:18][CH:17]=1>C(Cl)CCl>[Cl-:21].[CH3:15][C:16]1[CH:23]=[CH:22][C:19]([CH2:20][N+:8]2[CH2:7][CH2:6][C:5]3[C:10](=[CH:11][C:12]([O:13][CH3:14])=[C:3]([O:2][CH3:1])[CH:4...
1
C(C1=CC=CC=C1)(=O)NC(=S)NC1=C(C=C(C(=C1)OCC1=CC=CC=C1)C)Br>CC(C)(C)[O-].[K+].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([C-]1C=CC=C1)C1=CC=CC=C1.[C-]1(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.[Fe+2]>C(C1=CC=CC=C1)OC=1C(=CC2=C(N=C(S2)NC(C2=C...
3
[C:1]([N:9]1[CH2:13][CH2:12][C@H:11]([N:14](C)[C:15](=O)OC(C)(C)C)[CH2:10]1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.FC(F)(F)C(O)=O>C(Cl)Cl>[CH3:15][NH:14][C@H:11]1[CH2:12][CH2:13][N:9]([C:1]([C:2]2[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=2)=[O:8])[CH2:10]1
1
NCCCOCCOCCOCCCNC(OC(C)(C)C)=O.N(=C=S)C1=CC=C(C=C1)C#CC#N>ClCCl>C(C)(C)(C)OC(NCCCOCCOCCOCCCNC(=S)NC1=CC=C(C=C1)C#CC#N)=O
3
C(C)(=O)NO.C(#N)C=1C(=C(C=CC1)N1CC(CC1)NC(OC(C)(C)C)=O)F>N(C)(C)C=O.CC(C)(C)[O-].[K+].O>NC1=NOC2=C1C=CC=C2N2CC(CC2)NC(OC(C)(C)C)=O
3
C(C1=CC=CC=C1)OC=1C=C(OC2=CC(=C(C=O)C=C2)B2OC(C(O2)(C)C)(C)C)C=CC1>C1CCCO1.CO[H].[Na+].[BH4-]>C(C1=CC=CC=C1)OC=1C=C(OC=2C=CC3=C(B(OC3)O)C2)C=CC1
3
BrC1=CC(=C(C=C1)Cl)I.C(#C)C1COCC1>[Cu]I.C1CCCO1.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].CCN(CC)CC.[Cl-].[NH4+]>BrC=1C=CC(=C(C1)C#CC1COCC1)Cl
3
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([NH:26][S:27]([C:30]2[CH:35]=[CH:34][CH:33]=[C:32]([C:36]([F:39])([F:38])[F:37])[CH:31]=2)(=[O:29])=[O:28])[CH2:9][C:10]([NH:12][CH:13]2[CH2:22][CH2:21][CH2:20][C:19]3[N:18]=[C:17]([CH2:23][CH2:24][OH:25])[N:16]=[CH:15][C:14]2=3)=[O:11])=[CH:4][CH:3]=1.[CH3:40][S:41](Cl)(=[O:43])=[O...
1
CC(C(C)=O)C(C)=O.C(C)(C)(C)OC(=O)N1CC=2NN=C(C2C1)N>C(C)(=O)O>C(C)(C)(C)OC(=O)N1CC=2C(=C3N=C(C(=C(N3N2)C)C)C)C1
3
C(N)(OC1CC(N(C=2C=C3C(=CC12)OC(O3)CC3=CC=CC=C3)C(C)=O)C)=O>>NC1CC(N(C=2C=C3C(=CC12)OCO3)C(C)=O)C
5
OC[C@H]1CN(CCN1)C(=O)OC(C)(C)C.ClC1=CC(=NC(=C1C(=O)O)N1C(CCC1)(C)C)Cl>C1CCCO1.[H-].[Na+].[Cl-].[NH4+]>C(C)(C)(C)OC(=O)N1C[C@@H](NCC1)COC1=CC(=NC(=C1C(=O)O)N1C(CCC1)(C)C)Cl
3
[SH:1][C:2]1[S:3][C:4]2[CH:5]=[N:6][CH:7]=[CH:8][C:9]=2[N:10]=1.[C:11]([NH:30][C:31]1[S:32][CH:33]=[C:34](/[C:36](=[N:63]/[O:64][CH3:65])/[C:37]([NH:39][CH:40]2[C:61](=[O:62])[N:42]3[C:43]([C:49]([O:51][CH2:52][C:53]4[CH:58]=[CH:57][C:56]([O:59][CH3:60])=[CH:55][CH:54]=4)=[O:50])=[C:44]([CH2:47]Cl)[CH2:45][S:46][C@H:41...
1
C[C:2]([CH3:16])([CH2:12][N+:13]([O-:15])=[O:14])[CH2:3][C:4]([C:6]1[CH:7]=[N:8][CH:9]=[CH:10][CH:11]=1)=[O:5].[BH4-].[Na+].[CH3:19]O>>[CH3:16][CH:2]([CH2:12][N+:13]([O-:15])=[O:14])[CH2:3][C:4]([C:6]1[CH:7]=[N:8][CH:9]=[CH:10][CH:11]=1)([OH:5])[CH3:19]
1
ClC=1C(=NC(=NC1)N[C@H]1C[C@H](CCC1)NC(=O)[C@H]1N(CCC1)C(=O)OC(C)(C)C)C1=CN(C2=CC=CC=C12)S(=O)(=O)C1=CC=CC=C1>[OH-].[Na+].O1CCOCC1>ClC=1C(=NC(=NC1)N[C@H]1C[C@H](CCC1)NC(=O)C1N(CCC1)C(=O)OC(C)(C)C)C1=CNC2=CC=CC=C12
3
CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C.O.BrC1=CC2=C(OCO2)C=C1I.NC1=NC=CC2=C1NC(N2CCCC#C)=S>[Cu]I.N(C)(C)C=O.CC(C)(C)[O-].[Na+]>IC=1C(=CC2=C(OCO2)C1)SC=1N(C2=C(C(=NC=C2)N)N1)CCCC#C
3
[C:1]([O:5][C:6]([C@H:8]1[C@H:12]([C:13]([CH2:15]O)=[CH2:14])[CH2:11][N:10]([C:17]([O:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)=[O:18])[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(Br)(Br)(Br)[Br:47]>ClCCl>[C:1]([O:5][C:6]([C@H:8]1[C@H:12]([C:13]([CH2:15][Br:47])=[C...
1
[F:1][C:2]([F:9])([F:8])[C:3](=[CH2:7])[C:4](O)=[O:5].[CH3:10][NH:11][C:12]([NH2:14])=[O:13].C1CCC(N=C=NC2CCCCC2)CC1>CN(C=O)C>[CH3:10][N:11]1[CH2:7][CH:3]([C:2]([F:9])([F:8])[F:1])[C:4](=[O:5])[NH:14][C:12]1=[O:13].[CH3:10][N:11]1[C:4](=[O:5])[CH:3]([C:2]([F:9])([F:8])[F:1])[CH2:7][NH:14][C:12]1=[O:13]
1
[CH2:1]([C:4]1[CH:25]=[CH:24][C:7]([NH:8][C:9]2[C:21]([F:22])=[C:20]([F:23])[CH:19]=[CH:18][C:10]=2[C:11]([NH:13][O:14][CH2:15][CH2:16][OH:17])=[O:12])=[C:6]([F:26])[CH:5]=1)[CH:2]=C.[C:27]([O-:30])([O-])=O.[K+].[K+].N12CCN(CC1)CC2.[O-:41]S(S([O-])=O)=O.[Na+].[Na+]>C(O)(C)(C)C.O>[OH:41][CH:2]([CH2:27][OH:30])[CH2:1][C:...
2
CS(=O)(=O)Cl.OCCN1N=CC(=C1)NC(=O)C=1N=COC1C=1C=C(C=CC1)C>ClCCl.CCN(CC)CC>CS(=O)(=O)OCCN1N=CC(=C1)NC(=O)C=1N=COC1C=1C=C(C=CC1)C
3
[Cl:1][C:2]1[C:7]([N+:8]([O-])=O)=[C:6]([Cl:11])[CH:5]=[C:4]([CH3:12])[N:3]=1.CO>[Ni].O1CCOCC1>[Cl:1][C:2]1[C:7]([NH2:8])=[C:6]([Cl:11])[CH:5]=[C:4]([CH3:12])[N:3]=1
2
C(#N)C1=CC=C(C=O)C=C1.C1(=CC=C(C=C1)S(=O)O)C>CC#N.C1(=CC=CC=C1)C.Cl[Si](C)(C)C.C(=O)N>C(#N)C1=CC=C(C=C1)C(NC=O)S(=O)(=O)C1=CC=C(C)C=C1
3
C(C)I.FC=1C=C(C=C(C1)F)[C@H]1N(C(CCC1)=O)C(=O)OC(C)(C)C>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Na+]>FC=1C=C(C=C(C1)F)[C@@H]1CCC(C(N1C(=O)OC(C)(C)C)=O)(CC)CC
3
C(#N)C1=NC=C(C(=O)NCCNC(=O)C=2C(=NN(C2)C2=CC=CC=C2)C(F)(F)F)C=C1>>ON=C(N)C1=NC=C(C(=O)NCCNC(=O)C=2C(=NN(C2)C2=CC=CC=C2)C(F)(F)F)C=C1
5
OCC1(CC1)CO.ClC=1N=C(C2=C(N1)CN(C2)C(=O)OC(C)(C)C)N2C[C@](CCC2)(C)O>ClCCl.C(=O)(C(F)(F)F)O.C(C)(=O)OCC.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].CS(=O)(=O)O[Pd]c1ccccc1-c2ccccc2N.CC(C)Oc3cccc(OC(C)C)c3-c4ccccc4P(C5CCCCC5)C6CCCCC6>OCC1(CC1)COC=1N=C(C2=C(N1)CNC2)N2C[C@@](CCC2)(O)C
3
[S:1]1[CH2:5][CH:4]=[CH:3][C:2]1=[O:6].Br[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH:16]=[CH:17][CH2:18][CH:19]=[CH:20][CH2:21][CH:22]=[CH:23][CH2:24][CH3:25].[H-].[Na+]>C1C=CC=CC=1>[CH2:25]([O:6][C:2]1[S:1][CH:5]=[CH:4][CH:3]=1)[CH2:24][CH2:23][CH2:22][CH2:21][CH2:20][CH2:19][CH2:18][CH:17]=[CH:1...
1
C=1(O)C(O)=CC=CC1.COC.C(C1=CC=CC=C1)OC=1C=C2C(=NC(=NC2=CC1)C=1C=NC=CC1)NC=1SC=C(N1)C1=CC=C(C=C1)Cl>>ClC1=CC=C(C=C1)C=1N=C(SC1)NC1=NC(=NC2=CC=C(C=C12)O)C=1C=NC=CC1
5
[CH2:1]([CH:3]([C:6]1[C:7]2[N:8]([C:13]([C:17]3[C:18]4[CH:26]=[CH:25][CH:24]=[C:23]([C:27]([CH3:29])=[CH2:28])[C:19]=4[S:20][C:21]=3[CH3:22])=[C:14]([CH3:16])[N:15]=2)[N:9]=[C:10]([CH3:12])[CH:11]=1)[CH2:4][CH3:5])[CH3:2].S(C)C.[OH-:33].[Na+].OO>C1COCC1.O.CO>[CH2:1]([CH:3]([C:6]1[C:7]2[N:8]([C:13]([C:17]3[C:18]4[CH:26]...
1
[OH:1][C:2]1[CH:11]=[C:10]2[C:5]([C:6]([O:12][C:13]3[CH:14]=[CH:15][C:16]([NH:19][C:20]([C:22]4[C:23](=[O:35])[N:24]([C:29]5[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=5)[N:25]([CH3:28])[C:26]=4[CH3:27])=[O:21])=[N:17][CH:18]=3)=[CH:7][CH:8]=[N:9]2)=[CH:4][CH:3]=1.CS(O[CH2:41][CH2:42][CH2:43][N:44]1[CH2:50][CH:49]([OH:51])[C...
1
BrC=1C=C(C=C2CCCOC12)Cl.COC1=C(C=CC(=C1)OC)CNC1=CN=NC2=CC(=CC=C12)B1OC(C(O1)(C)C)(C)C>C([O-])([O-])=O.[Na+].[Na+].COCCOC.[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]>ClC=1C=C2CCCOC2=C(C1)C1=CC=C2C(=CN=NC2=C1)NCC1=C(C=C(C=C1)OC)OC
3
[NH2:1][C:2]1([CH2:8][C:9]([NH2:11])=[O:10])[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1.[Cl:12][C:13]1[N:18]=[C:17](Cl)[C:16]([Cl:20])=[CH:15][N:14]=1>>[Cl:12][C:13]1[N:18]=[C:17]([NH:1][C:2]2([CH2:8][C:9]([NH2:11])=[O:10])[CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]2)[C:16]([Cl:20])=[CH:15][N:14]=1
1
S(Cl)([Cl:4])(=O)=O.[Cl:6][C:7]1[CH:12]=[CH:11][C:10]([C:13]2[CH:17]=[C:16]([O:18][CH:19]([F:21])[F:20])[N:15]([CH3:22])[N:14]=2)=[CH:9][CH:8]=1>C(Cl)(Cl)(Cl)Cl>[Cl:4][C:17]1[C:13]([C:10]2[CH:9]=[CH:8][C:7]([Cl:6])=[CH:12][CH:11]=2)=[N:14][N:15]([CH3:22])[C:16]=1[O:18][CH:19]([F:21])[F:20]
1
ClC1=C(C=CC=C1[N+](=O)[O-])O.CS(=O)(=O)OC(C#N)CC>>ClC1=C(OC(C#N)CC)C=CC=C1[N+](=O)[O-]
5
[CH:1]([C:3]1[S:11][C:10]2[C:9](=[O:12])[C:8]([C:13]([O:15][CH2:16][CH3:17])=[O:14])=[CH:7][NH:6][C:5]=2[CH:4]=1)=[O:2].C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(=O)(O)[O-].[Na+]>ClCCCl.C(Cl)Cl>[OH:2][CH2:1][C:3]1[S:11][C:10]2[C:9](=[O:12])[C:8]([C:13]([O:15][CH2:16][CH3:17])=[O:14])=[CH:7][NH:6][C:5]=2[CH:4]=1
1
C(C)(C)(C)[S@](=O)\N=C(/C)\C1=CC=C2C(=N1)N(C(=C2)C2=NC1=C(N2C)C(=CC(=C1)C(=O)OC(C)C)OC)COCC[Si](C)(C)C>>C(C)(C)(C)[S@](=O)N[C@H](C)C1=CC=C2C(=N1)N(C(=C2)C2=NC1=C(N2C)C(=CC(=C1)C(=O)OC(C)C)OC)COCC[Si](C)(C)C
5
CSC1CCC2(C1)CCN(CC2)C(=O)OC(C)(C)C>Cl.C(C)(=O)OCC>Cl.CSC1CC2(CC1)CCNCC2
3
I[C:2]1[C:6]([CH2:7][N:8]([CH3:19])[CH2:9][CH2:10][NH:11][C:12](=[O:18])[O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[CH:5][N:4]([CH:20]2[CH2:25][CH2:24][CH2:23][CH2:22][O:21]2)N=1.[CH3:26][C:27]1[CH:28]=[C:29](B(O)O)[CH:30]=[C:31]([CH3:37])[C:32]=1[O:33][CH:34]([CH3:36])[CH3:35].[O-]P([O-])([O-])=O.[K+].[K+].[K+].[CH3:49...
1
Br[C:2]1[CH:3]=[N:4][N:5]2[CH:10]=[C:9]([C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=3)[C:8]([C:17]3[CH:24]=[CH:23][C:20]([CH:21]=[O:22])=[CH:19][CH:18]=3)=[N:7][C:6]=12.C([O-])([O-])=O.[K+].[K+].[CH2:31]1COC[CH2:32]1>[Cl-].C([N+](CC)(CC)CC)C.O.ClCCl.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(...
1
C(C)(=O)C1=C([C@@](CC1)([C@@H](OCOC)CO[Si](C(C)(C)C)(C)C)C)C=1C=CC=C(C(C1)=O)OC>>C(C)(=O)[C@H]1CC[C@]([C@H]1C=1C=CC=C(C(C1)=O)OC)([C@@H](OCOC)CO[Si](C(C)(C)C)(C)C)C
5
COC1=CC=C(CBr)C=C1.C(#N)C1=CC=C(C=C1)S>>COC1=CC=C(CSC2=CC=C(C#N)C=C2)C=C1
5
N[C@H]1[C@@H](CCC(C1)(F)F)NC1=CC(=C(C=C1Cl)S(=O)(=O)N(C=1SC=CN1)CC1=C(C=C(C=C1)OC)OC)F>CO[H].C=O.C(#N)[BH3-].[Na+]>ClC=1C(=CC(=C(C1)S(=O)(=O)N(C=1SC=CN1)CC1=C(C=C(C=C1)OC)OC)F)N[C@H]1[C@@H](CC(CC1)(F)F)N(C)C
3
N1N=CC=2C1=NC=C(C2)C#CCNC(OC(C)(C)C)=O>>N1N=CC=2C1=NC=C(C2)C#CCN
5
[CH2:1]([CH2:8][Si:9]([C:12]([Si](CCC1C=CC=CC=1)(C)C)=O)([CH3:11])[CH3:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([BH3-])#[N:26].[Na+].C([O-])(=O)C.[NH4+].[OH-].[Na+]>CO>[CH3:10][Si:9]([CH3:12])([CH3:11])[CH:8]([NH2:26])[CH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1
1
BrC1=CC=C(C=C1)[C@]12[C@](C3=NN(C=C3O1)CC1=CC=C(C=C1)OC)(C([C@@H]([C@H]2C2=CC=CC=C2)C(=O)OC)=O)O>CC#N.C(C)(=O)O>BrC1=CC=C(C=C1)[C@]12[C@](C3=NN(C=C3O1)CC1=CC=C(C=C1)OC)([C@@H]([C@@H]([C@H]2C2=CC=CC=C2)C(=O)OC)O)O
3
[NH2:1][C:2]1[N:7]=[CH:6][C:5]([CH2:8][CH:9]([C:15]2[N:16]=[CH:17][N:18]([CH:20]3[CH2:24][CH2:23][N:22]([C:25]4[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=4)[C:21]3=[O:31])[CH:19]=2)[C:10]([O:12]CC)=[O:11])=[CH:4][CH:3]=1.[ClH:32]>O.C(O)C>[ClH:32].[ClH:32].[NH2:1][C:2]1[N:7]=[CH:6][C:5]([CH2:8][CH:9]([C:15]2[N:16]=[CH:17][N:...
1
C1(CC1)CN1CCN(CCC1)C(=O)OCC1=CC=CC=C1>>C1(CC1)CN1CCNCCC1
5
[CH:1]1([C:4]2[N:13]=[C:12](N3CCN(C4C=CC(F)=CC=4OC)CC3)[C:11]3[C:6](=[CH:7][C:8]([O:31][CH3:32])=[C:9]([O:29][CH3:30])[CH:10]=3)[N:5]=2)[CH2:3][CH2:2]1.FC1C=CC(N2CCNCC2)=C(OC)C=1.[Cl:48][C:49]1[CH:50]=[C:51]([CH:55]=[CH:56][C:57]=1[N:58]1[CH2:63][CH2:62][NH:61][CH2:60][CH2:59]1)[C:52]([OH:54])=[O:53]>>[Cl:48][C:49]1[CH...
2
COC=1C=C(C=CC1)S(=O)(=O)Cl.COC=1C=2N(C=C(C1)C=1C=NN(C1)C)N=CC2C#CC2=CC(=NC=C2)N>c1ccncc1>COC=1C=C(C=CC1)S(=O)(=O)NC1=NC=CC(=C1)C#CC=1C=NN2C1C(=CC(=C2)C=2C=NN(C2)C)OC
3
C(C)(C)(C)OC(=O)N1CCC(CC1)O.ClC1=C2C(=NC=N1)N(N=C2)C2=C(C=C(C=C2)S(=O)(=O)C)F>C1CCCO1.ClCCl.[H-].[Na+]>C(C)(C)(C)OC(=O)N1CCC(CC1)OC1=C2C(=NC=N1)N(N=C2)C2=C(C=C(C=C2)S(=O)(=O)C)F
3
Cl.ClC1=NC=NC2=CC(=C(C=C12)OC)OCCN1CCCCC1>ClCCl.C(O)([O-])=O.[Na+]>ClC1=NC=NC2=CC(=C(C=C12)OC)OCCN1CCCCC1
3
Br[C:2]1[CH:30]=[CH:29][C:5]2[N:6]=[C:7]([NH:15][C:16]3[C:21]([Cl:22])=[CH:20][C:19]([C:23]4[NH:27][N:26]=[CH:25][CH:24]=4)=[CH:18][C:17]=3[Cl:28])[C:8]3[CH:9]=[CH:10][NH:11][C:12](=[O:14])[C:13]=3[C:4]=2[CH:3]=1.C(N(CC)CC)C.[CH3:38][C:39]([OH:43])([C:41]#[CH:42])[CH3:40]>CN(C=O)C.C(OCC)(=O)C.C1C=CC([P]([Pd]([P](C2C=CC...
1
C(C)OC(CC1C2=C(B(O1)O)C=C(C=C2C)OC2=NC(=NC=C2)Cl)=O>C([O-])([O-])=O.[K+].[K+].[HH].C(C)(=O)OCC.[Pd]>C(C)OC(CC1C2=C(B(O1)O)C=C(C=C2C)OC2=NC=NC=C2)=O
3
CN(N)C.C(=O)(OC(C)(C)C)N1[C@@H](C(=O)O)CCC1>>CN(NC(=O)[C@@H]1N(CCC1)C(=O)OC(C)(C)C)C
5
ClC=1C2=C(N=CN1)NC(C2)=O.ClCC=1C=C(C=NC1CCl)C(=O)OC(C)(C)C>N(C)(C)C=O.[Br-].[Na+].C(=O)([O-])[O-].[Cs+].[Cs+]>ClC=1C2=C(N=CN1)NC([C@]21CC=2C(=NC=C(C2)C(=O)OC(C)(C)C)C1)=O
3
COC1=C(C=O)C=CC(=C1)OC.NC1CC2=CC=CC=C2C1>O.ClCCl.[Na+].[BH4-].CCO[H]>COC1=C(CNC2CC3=CC=CC=C3C2)C=CC(=C1)OC
3
COC1=CC=C(CN2N=CC(=C2N)C=2C=NC(=CC2)F)C=C1>>FC1=CC=C(C=N1)C=1C=NNC1N
5
[CH:1]1([C:4]2[CH:5]=[C:6]([C:18](O)=[O:19])[C:7]3[C:12]([CH3:13])=[N:11][N:10]([C:14]([CH3:17])([CH3:16])[CH3:15])[C:8]=3[N:9]=2)[CH2:3][CH2:2]1.[NH2:21][CH2:22][C:23]1[C:24](=[O:31])[NH:25][C:26]([CH3:30])=[CH:27][C:28]=1[CH3:29].ON1C2N=CC=CC=2N=N1.C(Cl)CCl.CN1CCOCC1>CS(C)=O>[CH:1]1([C:4]2[CH:5]=[C:6]([C:18]([NH:21][...
1
N1CCCC=2C(=CC=CC12)C(=O)OC.BrC1=NN(C2=NC(=CN=C21)N2CCC(CC2)(C)CNC(OC(C)(C)C)=O)CC2=CC=C(C=C2)OC>O1CCOCC1.CC(C)(C)[O-].[Na+].C1(CCCCC1)P(C1=C(C=CC=C1)C1=C(C=CC=C1OC(C)C)OC(C)C)C1CCCCC1.CC(OC1=CC=CC(OC(C)C)=C1C2=C([P+](C3CCCCC3)([Pd-2]4(OS(C)(=O)=O)C(C=CC=C5)=C5C6=C([NH+]4C)C=CC=C6)C7CCCCC7)C=CC=C2)C>C(C)(C)(C)OC(=O)NCC1...
3
N[C:2]1[CH:7]=[CH:6][C:5]([N:8]2[CH:12]=[C:11]([C:13]([O:15][CH2:16][CH3:17])=[O:14])[N:10]=[C:9]2[S:18][C:19]2[CH:24]=[CH:23][C:22](N)=[CH:21][CH:20]=2)=[CH:4][CH:3]=1.N([O-])=O.[Na+].[PH2](O)=O>Cl.O>[C:5]1([N:8]2[CH:12]=[C:11]([C:13]([O:15][CH2:16][CH3:17])=[O:14])[N:10]=[C:9]2[S:18][C:19]2[CH:20]=[CH:21][CH:22]=[CH:...
1
BrC1=CC=C(C=C1)C(F)(F)F.BrC=1C=NC=CC1>>FC(C1=CC=C(C=C1)C=1C=NC=CC1)(F)F
5
C[O:2][C:3]([C:5]1[C:6]2[N:28]([CH2:29][C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)[C:27](=[O:36])[NH:26][C:7]=2[C:8]([N:11]([CH2:19][C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[CH2:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)=[N:9][CH:10]=1)=O.[NH2:37][CH2:38][CH:39]1[CH2:41][CH2:40]1>>[CH:39]1([CH2:38][NH...
1
C(OC(=O)[NH:7][C@H:8]1[CH2:13][CH2:12][C@H:11]([O:14][CH2:15][C:16]#[N:17])[CH2:10][CH2:9]1)(C)(C)C.[F:19][C:20]([F:25])([F:24])[C:21]([OH:23])=[O:22]>C(Cl)Cl.C1(C)C=CC=CC=1>[F:19][C:20]([F:25])([F:24])[C:21]([OH:23])=[O:22].[NH2:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([O:14][CH2:15][C:16]#[N:17])[CH2:12][CH2:13]1
1
CS(=O)(=O)Cl.OCCC=1C(CC=2CCC(NC2C1)=O)(C)CCNC(OC(C)(C)C)=O>>CC=1C2=C(C=C3CCC(NC13)=O)CCN(CC2)C(=O)OC(C)(C)C
5
[CH:1]1([CH2:4][O:5][C:6]2[CH:11]=[C:10]([O:12][CH3:13])[C:9]([F:14])=[CH:8][C:7]=2[C:15]2[C:16]3[NH:23][CH:22]=[C:21]([C:24](O)=[O:25])[C:17]=3[N:18]=[CH:19][N:20]=2)[CH2:3][CH2:2]1.[C:27]([O:31][C:32]([N:34]1[CH2:39][CH2:38][CH2:37][C@H:36]([NH2:40])[CH2:35]1)=[O:33])([CH3:30])([CH3:29])[CH3:28]>>[C:27]([O:31][C:32](...
1
C(C)OC(C1=CN=C(C=C1Cl)Cl)=O.C(C)(=O)O.NC1CCOCC1>>ClC1=NC=C(C(=O)OCC)C(=C1)NC1CCOCC1
5