Datasets:
Derify
/
ReactionSmiles

Dataset card Data Studio Files
xet
 Community
1
smiles
stringlengths
15
6.12k
source_id
int64
1
5
COC1=NC(=CC=C1OC)CN.CC=1C=C(C=NC1)C1=NC=C(C(=C1)C(=O)O)N1CCCC1>>COC=1C=CC(=NC1OC)CNC(=O)C1=CC(=NC=C1N1CCCC1)C=1C=NC=C(C1)C
5
[S:1]1(=[O:13])(=[O:12])[C:7]2[CH:8]=[CH:9][NH:10][C:6]=2[C:5](=[O:11])[CH2:4][CH2:3][NH:2]1.Cl[CH2:15][CH2:16][CH2:17][N:18]1[CH2:23][CH2:22][N:21]([C:24]2[CH:29]=[CH:28][C:27]([F:30])=[CH:26][CH:25]=2)[CH2:20][CH2:19]1.C(=O)([O-])[O-].[K+].[K+]>O1CCOCC1>[F:30][C:27]1[CH:26]=[CH:25][C:24]([N:21]2[CH2:20][CH2:19][N:18]...
2
C[Si](C)(C)Cl.IC1=NNC2=C(C=CC=C12)C(C)(C)O>N(C)(C)C=O.c1cnc[nH]1>IC1=NNC2=C(C=CC=C12)C(C)(O[Si](C)(C)C)C
3
C1(CCC1)C(=O)O.C1(=CC=CC=C1)C(CCN1CCC(CC1)=O)N>N(C)(C)C=O.ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl>C1(=CC=CC=C1)C(CCN1CCC(CC1)=O)NC(=O)C1CCC1
3
[N+](=O)([O-])C=1C=C(C2=C(C=CO2)C1)N1CC(NCC1)C(F)(F)F>C1CCCO1.CCO[H].[Ni].NN>FC(C1CN(CCN1)C1=CC(=CC=2C=COC21)N)(F)F
3
CO[C:3]1[C:4](=O)[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1.[NH2:11][C:12]([NH2:14])=[S:13].C[O-].[Na+].CO.CO>C(O)(=O)C>[SH:13][C:12]1[N:11]=[C:4]2[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=[C:3]2[N:14]=1
1
Cl.[CH3:2][C:3]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[NH:5][C:4]=1[C:12]1[CH:13]=[N:14][CH:15]=[CH:16][CH:17]=1.C[Si]([N-][Si](C)(C)C)(C)C.[K+].[C:28]([C:30]1[CH:31]=[C:32]([CH:36]=[CH:37][CH:38]=1)[C:33](Cl)=[O:34])#[N:29]>C1COCC1>[NH4+:5].[OH-:34].[CH3:2][C:3]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[N:5]([C...
1
N1CCC(C(=O)OCC)CC1.BrCC=1C=C(C(=O)NC2=C(C=C(C=C2)N2CCCCC2)C(=O)N/N=C/C2=CC(=C(C=C2)Cl)C(F)(F)F)C=CC1>>ClC1=C(C=C(\C=N\NC(=O)C2=C(C=CC(=C2)N2CCCCC2)NC(=O)C=2C=C(CN3CCC(CC3)C(=O)OCC)C=CC2)C=C1)C(F)(F)F
5
[CH2:1]([O:8][C@H:9]1[C@H:14]([O:15][CH2:16][C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[C@@H:13]([CH2:23][O:24][CH2:25][C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)[CH2:12][C@@H:11](O)[C@@H:10]1[NH:33][C:34]([N:36]1[CH2:40][CH2:39][CH2:38][CH2:37]1)=[S:35])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1(P(C2C=CC=CC=2...
1
[N+](=O)([O-])CC(=O)OCC.C=C1CCCCC1>>O1N=C(CC12CCCCC2)C(=O)OCC
5
[CH2:1]([N:8]([C:48]([O:50][CH2:51][C:52]1[CH:57]=[CH:56][CH:55]=[CH:54][CH:53]=1)=[O:49])[CH2:9][CH2:10][N:11]1[C:16]2[CH:17]=[C:18]([C:25]([N:27]([CH:41]([CH3:43])[CH3:42])[C@@H:28]3[CH2:33][CH2:32][CH2:31][N:30]([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[CH2:29]3)=[O:26])[C:19]([C:21]([F:24])([F:23])[F...
1
C(C)(C)(C)C1=C(C=CC=C1)C1CCN(CC1)C(=O)C1SCCC1>CC#N.O.S(=O)(=O)(O[O-])[O-].[K+].[K+]>C(C)(C)(C)C1=C(C=CC=C1)C1CCN(CC1)C(=O)C1S(CCC1)(=O)=O
3
[CH:1]1([C:7]([N:9]2[CH2:14][CH2:13][C:12](=[O:15])[CH2:11][CH2:10]2)=[O:8])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.C1(C([Cl:24])=O)CCCCC1.O.Cl.N1CCC(=O)CC1>>[Cl:24][C:4]1[CH:5]=[CH:6][C:1]([C:7]([N:9]2[CH2:14][CH2:13][C:12](=[O:15])[CH2:11][CH2:10]2)=[O:8])=[CH:2][CH:3]=1
1
CC(C)NC(=O)C1=CC=C(S1)C(=O)OC>>CC(C)NC(=O)C=1SC(=CC1)C(=O)NN
5
[F:1][C:2]1[CH:3]=[C:4]([CH2:9][CH2:10][CH2:11]O)[CH:5]=[CH:6][C:7]=1[F:8].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N1C=CN=C1.[I:37]I>CCOCC.CCOCC.CC#N>[I:37][CH2:11][CH2:10][CH2:9][C:4]1[CH:5]=[CH:6][C:7]([F:8])=[C:2]([F:1])[CH:3]=1
1
C(C)(C)(C)OC(=O)NC=1C=C(N(C1)C)C(=O)NC=1C=C(N(C1)C)C(=O)OC>>NC=1C=C(N(C1)C)C(=O)NC=1C=C(N(C1)C)C(=O)O
5
C1COCCN1.C(C1=CC=CC=C1)N1CCC(CC1)N1C(N(CC1)CCCBr)=C(C#N)C#N>>C(C1=CC=CC=C1)N1CCC(CC1)N1C(N(CC1)CCCN1CCOCC1)=C(C#N)C#N
5
[N+](=O)([O-])C1=CC=C2C(=CN=CC2=C1)Br>>NC1=CC=C2C(=CN=CC2=C1)Br
5
[C:1]1([CH:7]([C:46]2[CH:51]=[CH:50][CH:49]=[CH:48][CH:47]=2)[CH2:8][NH:9][C:10]2[N:18]=[C:17]([C:19]([N:21]3[CH2:26][CH2:25][CH:24]([NH:27]C(=O)C(F)(F)F)[CH2:23][CH2:22]3)=[O:20])[N:16]=[C:15]3[C:11]=2[N:12]=[CH:13][N:14]3[C@@H:34]2[O:38][C@H:37]([C:39]([NH:41][CH2:42][CH3:43])=[O:40])[C@@H:36]([OH:44])[C@H:35]2[OH:45...
1
CN1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.BrC=1N(C=C(N1)C(=O)OCC1=CC=CC=C1)C>>CN1C(=NC(=C1)C(=O)OCC1=CC=CC=C1)C=1C=NN(C1)C
5
[Cl:1][CH:2]([CH3:11])[C:3]([C:5]1[S:6][CH:7]=[C:8]([CH3:10])[N:9]=1)=[O:4].[BH4-].[Na+]>CO>[Cl:1][CH:2]([CH3:11])[CH:3]([C:5]1[S:6][CH:7]=[C:8]([CH3:10])[N:9]=1)[OH:4]
2
CC=1C=CC=C(C1C(=O)OCC)O.FC=1C=C(C=CC1F)C(F)(F)F>>FC1=C(OC2=C(C(=O)OCC)C(=CC=C2)C)C=CC(=C1)C(F)(F)F
5
COCO[C@@H]1[C@@H](N(C1=O)C1=CC=C(C=C1)OC)C=O.C1(CC1)CS(=O)(=O)C1=NN=NN1C1=CC=CC=C1>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].[Cl-].[NH4+]>C1(CC1)C=CC1[C@H](C(N1C1=CC=C(C=C1)OC)=O)OCOC
3
O=CCCCOCC(=O)OC(C)(C)C.NC1C2=C(N(S(C3=C1C=CC(=C3)Cl)(=O)=O)C)C=CC=C2>>ClC1=CC2=C(C(C3=C(N(S2(=O)=O)C)C=CC=C3)NCCCCOCC(=O)OC(C)(C)C)C=C1
5
C(C)OC(CNCC1=C(C=C(C=C1)OC)OC)=O.C(C)OC(=O)C1=C(N=C(S1)C1=CC(=CC=C1)OC)CBr>>C(C)OC(=O)C1=C(N=C(S1)C1=CC(=CC=C1)OC)CN(CC(=O)OCC)CC1=C(C=C(C=C1)OC)OC
5
BrC1=C(C=C(C=C1)[N+](=O)[O-])C>CS(=O)C.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)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].C(C)(=O)[O-].[K+]>CC1(OB(OC1(C)C)C1=C(C=C(C=C1)[N+](=O)[O-])C)C
3
ClC(=O)OC.FC1=C(OC2CCN(CC2)C=2N=C3C(=NC2NC(C)C)CNCC3)C=CC(=C1)F>ClCCl.CCN(CC)CC>FC1=C(OC2CCN(CC2)C=2N=C3C(=NC2NC(C)C)CN(CC3)C(=O)OC)C=CC(=C1)F
3
CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.Cl.Cl.[CH2:27]1[C:30]2([CH2:35][NH:34][CH2:33][CH2:32][O:31]2)[CH2:29][N:28]1[CH2:36][CH2:37][C:38]1[CH:39]=[C:40]([CH2:44][CH2:45][OH:46])[CH:41]=[CH:42][CH:43]=1.[CH:47]([C:50]1[S:51][CH:52]=[C:53]([C:55](O)=[O:56])[N:54]=1)([CH3:49])[CH3:48].C(N(CC)CC)C>CN(C=O)C...
1
CN1CCNCC1.ClC1=C(C(=O)N)C=C(C=C1)C1=NC=CC=C1.ICCCS(=O)(=O)C1=CC2=C(N=C(S2)N)C=C1>C1CCCO1.C(C(=O)Cl)(=O)Cl>ClC1=C(C(=O)NC(NC=2SC3=C(N2)C=CC(=C3)S(=O)(=O)CCCN3CCN(CC3)C)=O)C=C(C=C1)C1=NC=CC=C1
3
C(OC([N:8]1[CH2:12][C:11](=[CH2:13])[CH2:10][C@H:9]1[C:14]([OH:16])=[O:15])=O)(C)(C)C.[ClH:17]>CCOC(C)=O>[ClH:17].[CH2:13]=[C:11]1[CH2:12][NH:8][C@H:9]([C:14]([OH:16])=[O:15])[CH2:10]1
2
N#CBr.CN1N=C(C=C1)NC=1C=2N(C=C(C1)C1CNCC1)N=CN2>O.CN(C(C)=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>CN1N=C(C=C1)NC=1C=2N(C=C(C1)C1CN(CC1)C#N)N=CN2
3
Cl[C:2]1[C:7]([NH:8][CH:9]=O)=[C:6]([NH:11][C@@H:12]2[CH2:16][C@H:15]([CH2:17][OH:18])[CH:14]=[CH:13]2)[N:5]=[C:4]([NH:19][C:20](=[O:24])[CH:21]([CH3:23])[CH3:22])[N:3]=1.Cl.C(O)(C)C.C(OCC)(OCC)OCC.C([O-])(O)=O.[Na+].[CH:45]1([NH2:48])[CH2:47][CH2:46]1>>[CH:45]1([NH:48][C:2]2[N:3]=[C:4]([NH:19][C:20](=[O:24])[CH:21]([C...
1
[CH2:1]([NH:3][C:4]1[N:9]=[C:8]([C:10](=O)[CH2:11][C:12](O)([C:18]([O:20][CH2:21][CH3:22])=[O:19])[C:13](OCC)=[O:14])[CH:7]=[CH:6][N:5]=1)[CH3:2].Cl.[NH2:26][NH2:27]>C(O)C>[CH2:1]([NH:3][C:4]1[N:9]=[C:8]([C:10]2[CH:11]=[C:12]([C:18]([O:20][CH2:21][CH3:22])=[O:19])[C:13](=[O:14])[NH:26][N:27]=2)[CH:7]=[CH:6][N:5]=1)[CH3...
1
BrC=1C=CC2=C(C(=C(O2)C(C(C)C)=O)C)C1>C1CCCO1.CO[H].[Na+].[BH4-]>BrC=1C=CC2=C(C(=C(O2)C(C(C)C)O)C)C1
3
[F:1][C:2]1[CH:10]=[C:9]([OH:11])[CH:8]=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].S(=O)(=O)(O)O.[CH3:17]O>>[CH3:17][O:5][C:4](=[O:6])[C:3]1[CH:7]=[CH:8][C:9]([OH:11])=[CH:10][C:2]=1[F:1]
2
ClCC(=O)Cl.Br.NC1=C(C(=CC=C1)C)O>>ClCC(=O)NC1=C(C(=CC=C1)C)O
5
IC1=CC=C(C=C1)C=1C(=CC=CC1)C(=O)O>>IC1=CC=C(C=C1)C1=C(C(=O)N)C=CC=C1
5
[N:1]1([C:7]([C:9]2[CH:14]=[CH:13][C:12]([C:15]3[CH:20]=[CH:19][CH:18]=[C:17]([C:21]4[CH:25]=[C:24]([NH:26][C:27](=[O:33])[O:28][C:29]([CH3:32])([CH3:31])[CH3:30])[O:23][N:22]=4)[CH:16]=3)=[CH:11][CH:10]=2)=[O:8])[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.[OH:34][C:35]1([C:38](O)=[O:39])[CH2:37][CH2:36]1.CN(C(ON1N=NC2C=CC=CC1...
2
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH3:8])=[C:4]([N+:9]([O-:11])=[O:10])[CH:3]=1.[H-].[Na+].[C:14](OCC)(=[O:20])[C:15]([O:17][CH2:18][CH3:19])=[O:16].O>O1CCCC1>[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:14](=[O:20])[C:15]([O:17][CH2:18][CH3:19])=[O:16])=[C:4]([N+:9]([O-:11])=[O:10])[CH:3]=1
2
NC(CS)C(O)=O.[C:8]([C:10]1[CH:11]=[C:12]([CH:35]=[CH:36][C:37]=1[O:38][CH:39]([CH3:41])[CH3:40])[CH2:13][O:14][C:15]1[CH:23]=[CH:22][C:21]2[N:20]3[CH2:24][CH2:25][CH:26]([CH2:27][C:28]([O:30]C(C)(C)C)=[O:29])[C:19]3=[CH:18][C:17]=2[CH:16]=1)#[N:9]>C(O)(C(F)(F)F)=O>[C:8]([C:10]1[CH:11]=[C:12]([CH:35]=[CH:36][C:37]=1[O:3...
1
FC1=C(C=CC=C1)N1N=CC(=C1)C=O>O.CO[H].[Na+].[BH4-]>FC1=C(C=CC=C1)N1N=CC(=C1)CO
3
ClC=1C=C(C=NC1)O.O1C(=CC=C1)CNC(C1=C(C=CC(=C1)[N+](=O)[O-])F)=O>>O1C(=CC=C1)CNC(C1=C(C=CC(=C1)[N+](=O)[O-])OC=1C=C(C=NC1)Cl)=O
5
CC(C)(C1=CC=CC=C1)N.ClC1=NC(=NC(=C1)C1=C(C(=CC=C1)Cl)C)N>CO[H]>ClC=1C(=C(C=CC1)C1=CC(=NC(=N1)N)NC(C)(C)C1=CC=CC=C1)C
3
[CH3:1][C:2]1([CH3:14])[C:6]([CH3:8])([CH3:7])[O:5][B:4]([C:9]2[CH:10]=[N:11][NH:12][CH:13]=2)[O:3]1.Cl[CH:16]([CH3:19])[C:17]#[N:18].C(=O)([O-])[O-].[Cs+].[Cs+]>C(#N)C.O>[CH3:1][C:2]1([CH3:14])[C:6]([CH3:7])([CH3:8])[O:5][B:4]([C:9]2[CH:13]=[N:12][N:11]([CH:16]([CH3:19])[C:17]#[N:18])[CH:10]=2)[O:3]1
1
ClC1=CC=C(C(=O)Cl)C=C1.COC(C1=C(C(=CC=C1O)C(C)(C)C)O)=O>>COC(C1=C(C(=CC(=C1O)C(C1=CC=C(C=C1)Cl)=O)C(C)(C)C)O)=O
5
FC1=C(N)C=CC=C1.C(=O)C=1C=C(C(=O)OC)C=CC1>ClCCl.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>FC1=C(C=CC=C1)NCC=1C=C(C(=O)OC)C=CC1
3
[OH-].[Na+].NO.ClC1C=C(C(C(F)(F)F)=CC(C2C=CC(C(N[C@@H]3CON(CC)C3=O)=O)=C(C)C=2)=O)C=C(Cl)C=1.[Cl:39][C:40]1[CH:41]=[C:42]([C:47]2([C:70]([F:73])([F:72])[F:71])[O:51][N:50]=[C:49]([C:52]3[CH:68]=[CH:67][C:55]([C:56]([NH:58][C@@H:59]4[CH2:63][O:62][N:61]([CH2:64][CH3:65])[C:60]4=[O:66])=[O:57])=[C:54]([CH3:69])[CH:53]=3)...
2
N1C(=CC2=CC=CC=C12)C=1C(NN=C(C1)C=1C=NNC1)=O>BrN1C(CCC1=O)=O.COCCOC>BrC1=C(NC2=CC=CC=C12)C=1C(NN=C(C1)C=1C=NNC1)=O
3
NC(CO)CO.ClCCCS(=O)(=O)N1CCC(CC1)C1=NNC2=C(C=C(C=C12)C1=CC=CC=C1)C(=O)N>>OCC(CO)NCCCS(=O)(=O)N1CCC(CC1)C1=NNC2=C(C=C(C=C12)C1=CC=CC=C1)C(=O)N
5
ClC(=O)OC1=CC=CC=C1.C1=CC=C(C=C1)CNC(C(C(=O)O)NCC2=CC=CC=C2)C(=O)O>>O=C1N([C@@H]([C@@H](N1CC1=CC=CC=C1)C(=O)O)C(=O)O)CC1=CC=CC=C1
5
CN(C=1C=CC=C2C=C(NC12)C=1SC(=CN1)CCC(=O)O)S(=O)(=O)C=1SC=CC1>>N(N)C(CCC1=CN=C(S1)C=1NC2=C(C=CC=C2C1)N(S(=O)(=O)C=1SC=CC1)C)=O
5
O1CCC=C1.N([C@@H](CO)C(=O)O)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C12>>C(=O)(OCC1C2=CC=CC=C2C2=CC=CC=C12)N[C@@H](COC1OCCC1)C(=O)O
5
[Cl:1][C:2]1[CH:31]=[C:30]([Cl:32])[CH:29]=[CH:28][C:3]=1[O:4][C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[NH:11][S:12]([C:15]1[CH:27]=[CH:26][C:18]([C:19]([NH:21][CH2:22][C:23](O)=[O:24])=[O:20])=[CH:17][CH:16]=1)(=[O:14])=[O:13].C(O[C:38](=O)[N:39]([CH2:41][CH2:42][NH2:43])C)(C)(C)C.CN(C(ON1N=NC2C=CC=CC1=2)=[N+](C)C)C.F[...
2
[CH2:1]([O:3][C:4](=[O:16])[CH2:5][C@H:6]1[C:14]2[C:9](=[CH:10][C:11]([OH:15])=[CH:12][CH:13]=2)[CH2:8][CH2:7]1)[CH3:2].[H-].[Na+].[CH3:19][N:20]([CH3:24])[C:21](Cl)=[S:22].[NH4+].[Cl-]>CN(C=O)C>[CH2:1]([O:3][C:4](=[O:16])[CH2:5][C@H:6]1[C:14]2[C:9](=[CH:10][C:11]([O:15][C:21]([N:20]([CH3:24])[CH3:19])=[S:22])=[CH:12][...
1
[Br:1][C:2]1[CH:7]=[C:6]([CH3:8])[C:5]([OH:9])=[C:4]([Cl:10])[CH:3]=1.[C:11]([O-])([O-])=O.[K+].[K+].S(OC)(OC)(=O)=O>CC(C)=O>[Br:1][C:2]1[CH:7]=[C:6]([CH3:8])[C:5]([O:9][CH3:11])=[C:4]([Cl:10])[CH:3]=1
1
[N:1]1([S:11]([C:14]2[CH:22]=[CH:21][C:17]([C:18]([OH:20])=O)=[CH:16][CH:15]=2)(=[O:13])=[O:12])[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH2:4][CH2:3][CH2:2]1.[CH3:23][C:24]1[CH:33]=[CH:32][C:27]2[N:28]=[C:29]([NH2:31])[S:30][C:26]=2[CH:25]=1>>[N:1]1([S:11]([C:14]2[CH:15]=[CH:16][C:17]([C:18]([NH:31][C:29]3[S:30][C:2...
1
C([O-])(=O)C(C(C([O-])=O)O)[OH:3].[NH2:11][CH2:12][CH:13]([CH2:22][CH:23]([CH3:25])[CH3:24])[CH2:14][C:15](N(CC)CC)=[O:16].[OH-].[Na+].[OH-].[K+].Cl>O.CO.ClCCl>[CH3:24][CH:23]([CH2:22][C@H:13]([CH2:12][NH2:11])[CH2:14][C:15]([OH:16])=[O:3])[CH3:25]
1
C1(CC1)N.OC(=O)C(F)(F)F.C(C1=CC=CC=C1)N1CC2=NC(=C(N=C2CC1)N1CCC(CC1)C(F)C1=C(C=C(C=C1)F)F)Cl>C1(=CC=CC=C1)C.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].CC(C)(C)[O-].[Na+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=...
3
Cl.[Cl:2][C:3]1[CH:4]=[C:5]2[C:9](=[CH:10][CH:11]=1)[NH:8][CH:7]=[C:6]2[CH2:12][CH2:13][NH2:14].C1CN([P+](ON2N=NC3C=CC=CC2=3)(N2CCCC2)N2CCCC2)CC1.F[P-](F)(F)(F)(F)F.[CH3:48][O:49][C:50]1[CH:55]=[CH:54][C:53]([N:56]2[CH2:60][CH2:59][CH:58]([C:61](O)=[O:62])[C:57]2=[O:64])=[CH:52][CH:51]=1>CN(C=O)C>[Cl:2][C:3]1[CH:4]=[C:...
1
[N:1]([CH:4]([CH2:10][CH2:11][CH2:12][C:13]#[C:14][C:15]1[CH:20]=[CH:19][C:18]([C:21]2[O:25][C:24]([CH3:26])=[N:23][CH:22]=2)=[C:17]([O:27][CH3:28])[CH:16]=1)[C:5]([O:7][CH2:8][CH3:9])=[O:6])=[N+:2]=[N-:3]>ClC1C=CC=CC=1>[CH3:28][O:27][C:17]1[CH:16]=[C:15]([C:14]2[N:3]=[N:2][N:1]3[CH:4]([C:5]([O:7][CH2:8][CH3:9])=[O:6])...
1
Cl.N1=C(C=CC=C1)CC1(CCNCC1)O.FC1=CC=C(C=N1)C=1C=2N(C=C(C1)OCC(C)(C)O)N=CC2C#N>CS(=O)C.C(C)(C)N(C(C)C)CC>OC(COC=1C=C(C=2N(C1)N=CC2C#N)C=2C=NC(=CC2)N2CCC(CC2)(CC2=NC=CC=C2)O)(C)C
3
C([CH2:5][C:6]([O:11][C:12]1[C:17]([CH3:18])=[CH:16][C:15]([CH2:19][CH2:20][C:21](=[O:37])[C:22]2[S:23][C:24]([C:27]3[CH:32]=[CH:31][C:30]([C:33]([F:36])([F:35])[F:34])=[CH:29][CH:28]=3)=[CH:25][CH:26]=2)=[CH:14][C:13]=1[CH3:38])([CH3:10])[C:7]([O-:9])=[O:8])(C)(C)C.FC(F)(F)C(O)=O>>[CH3:38][C:13]1[CH:14]=[C:15]([CH2:19...
1
[NH:1]1[CH:5]=[CH:4][N:3]=[C:2]1[CH2:6][N:7]1[C:12](=[O:13])[CH2:11][O:10][C:9]2[N:14]=[C:15]([C:24]3[CH:29]=[CH:28][C:27]([C:30]4([NH:34]C(=O)OC(C)(C)C)[CH2:33][CH2:32][CH2:31]4)=[CH:26][CH:25]=3)[C:16]([C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)=[CH:17][C:8]1=2>C(O)(C(F)(F)F)=O>[NH:1]1[CH:5]=[CH:4][N:3]=[C:2]1[CH...
1
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([NH:11][C:12]2[CH:17]=[CH:16][C:15]([CH3:18])=[C:14]([CH3:19])[CH:13]=2)(=[O:10])=[O:9])=[CH:4][C:3]=1[N+:20]([O-])=O>CO.[Pd]>[NH2:20][C:3]1[CH:4]=[C:5]([S:8]([NH:11][C:12]2[CH:17]=[CH:16][C:15]([CH3:18])=[C:14]([CH3:19])[CH:13]=2)(=[O:10])=[O:9])[CH:6]=[CH:7][C:2]=1[NH2:1]
1
FC(C=1C=C(C=C(C1)C(F)(F)F)C(C(=O)N(C)C=1C=NC(=CC1C1=C(C=CC=C1)SC)N1[C@@H](C[C@H](C1)O)CO)(C)C)(F)F>CO[H].S(=O)(=O)(O[O-])[O-].[K+].[K+].S([O-])(O)=O.[Na+]>FC(C=1C=C(C=C(C1)C(F)(F)F)C(C(=O)N(C)C=1C=NC(=CC1C1=C(C=CC=C1)S(=O)(=O)C)N1[C@@H](C[C@H](C1)O)CO)(C)C)(F)F
3
OC(CN1C=CC(C2=CC=CC=C12)=O)(CC(C)(C)C1=C(C=CC(=C1)C1=CSC=C1)OC)C(F)(F)F>>OC(CN1C=CC(C2=CC=CC=C12)=O)(CC(C)(C)C1=C(C=CC(=C1)C1=CSC=C1)O)C(F)(F)F
5
S(N1CCC[C@@H]1C(Cl)=O)(C1C=CC(C)=CC=1)(=O)=O.[C:19]1([C:25]2[C:33]3[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=3)[N:27](C(=O)[C@H]3CCCN3S(C3C=CC(C)=CC=3)(=O)=O)[CH:26]=2)[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1>>[C:19]1([C:25]2[C:33]3[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=3)[NH:27][CH:26]=2)[CH:20]=[CH:21][CH:22]=[CH:23][CH:24...
1
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10]2[N:15]=[C:14]([NH:16][CH2:17][CH2:18][CH3:19])[C:13]([C:20]#[C:21][CH2:22][CH2:23][CH2:24][N:25]3C(=O)C4C(=CC=CC=4)C3=O)=[CH:12][N:11]=2)=[CH:5][CH:4]=1)#[N:2].Cl>O1CCCC1.C(O)C.O.NN>[NH2:25][CH2:24][CH2:23][CH2:22][C:21]#[C:20][C:13]1[C:14]([NH:16][CH2:17][CH2:18][CH3:19])=[N...
2
CN.C(C1=CC=CC=C1)SC=1C=C(C=C2CN(C(C12)=O)[C@@H](C)C1CC1)Br>CC#N.O.C1CCCO1.CCO[H].C(C)(=O)O.ClN1C(=O)N(C(=O)C1(C)C)Cl>BrC=1C=C(C=2C(N(CC2C1)[C@@H](C)C1CC1)=O)S(=O)(=O)NC
3
[F:1][C:2]1[CH:3]=[C:4](Br)[C:5]2[O:9][CH:8]=[CH:7][C:6]=2[CH:10]=1.[CH3:12][CH:13]([OH:16])[CH:14]=[CH2:15].C(=O)(O)[O-].[Na+]>CN1CCCC1=O.C(OCC)(=O)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C.C1(C)C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C>[F:1][C:2]1[CH:3]=[C:4]([CH2:15][CH2:14][C:13](=[O:16])[CH3:12])[C:5]2[O:9][CH:8]=[CH:7][C:6]=...
1
NC=1C=CC(=NC1)C(=O)N.FC1=C(C(=CC=2OCCOC21)OC2=C(C=C(C=C2)OC(F)(F)F)OC)C(=O)Cl>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>FC1=C(C(=CC=2OCCOC21)OC2=C(C=C(C=C2)OC(F)(F)F)OC)C(=O)NC=2C=CC(=NC2)C(=O)N
3
C1(=CC=CC=C1)C(=N)C1=CC=CC=C1.ClC1=CC=CC(=N1)C1C(C1)C(=O)[O-]>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)OC(=O)[C@H]1[C@H](C1)C1=NC(=CC=C1)N=C(C1=CC=CC=C1)C1=CC=CC=C1
4
[O:1]1[CH2:4][CH2:3][CH2:2]1.[C:5]1(=[O:11])[O:10][CH2:9][CH2:8][CH2:7][CH2:6]1.C([Al](CC)CC)C.O>>[C:5]1(=[O:11])[O:10][CH2:9][CH2:8][CH2:7][CH2:6]1.[O:1]1[CH2:4][CH2:3][CH2:2]1
1
[H-].[Al+3].[Li+].[H-].[H-].[H-].[CH:7]1([C:11]2[C:20]([CH:21]3[CH2:23][CH2:22]3)=[CH:19][C:14]([C:15](OC)=[O:16])=[C:13]([O:24][CH2:25][CH3:26])[CH:12]=2)[CH2:10][CH2:9][CH2:8]1.S([O-])([O-])(=O)=O.[Na+].[Na+]>C1COCC1>[CH:7]1([C:11]2[C:20]([CH:21]3[CH2:23][CH2:22]3)=[CH:19][C:14]([CH2:15][OH:16])=[C:13]([O:24][CH2:25]...
2
C(C=C)C=1C=C(C(=C(C1)C)Br)C>O(O[H])[H].C1CCCO1.B1C2CCCC1CCC2>BrC1=C(C=C(C=C1C)CCCO)C
3
BrCC1=CC2=C(N(C=N2)C(=O)OC(C)(C)C)C=C1.FC=1C(=C(N)C=CC1)C1=CC=C(C=C1)F>N(C)(C)C=O.C([O-])([O-])=O.[Na+].[Na+]>N1C=NC2=C1C=CC(=C2)CNC2=C(C(=CC=C2)F)C2=CC=C(C=C2)F
3
[NH2:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=1.[N:11]([C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1)=O>C(O)(=O)C>[C:13]1([N:11]=[N:1][C:2]2[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=2)[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1
1
[N+](=O)([O-])C=1C=C(C(=O)Cl)C=CC1.O.NC1=NN=NN1>O.C1CCCO1>[N+](=O)([O-])C=1C=C(C(=O)NC2=NN=NN2)C=CC1
3
FC1=C(C(=CC=C1)F)S(=O)(=O)NC[C@@H](C)O>CC(C)(C)[O-].[K+].CS(=O)C>FC1=CC=CC=2OC(CNS(C21)(=O)=O)C
3
N1C=C(C=2C1=NC=CC2)C=C2C(C(=C(O2)NC2=C(C=C(C=C2)F)C)C(=O)OCC)=O>CCO[H].[OH-].[K+]>N1C=C(C=2C1=NC=CC2)C=C2OC(=CC2=O)NC2=C(C=C(C=C2)F)C
3
[C:1]1([C:7]2[N:8]=[C:9]([S:24][CH2:25][C:26]3[CH:31]=[CH:30][CH:29]=[CH:28][N:27]=3)[N:10]([CH2:18][C:19]([O:21]CC)=[O:20])[C:11]=2[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[OH-].[Na+]>>[C:1]1([C:7]2[N:8]=[C:9]([S:24][CH2:25][C:26]3[CH:31]=[CH:30][CH:29]=[CH:28][N:27]=3)[N:10]([...
1
FC1=C(OC2=C3C(=NC=C2)C=C(S3)C=3N(C(=CN3)CN(C(OC(C)(C)C)=O)CCOC)C)C=CC(=C1)NC(=S)NC(CC1=CC=CC=C1)=O>>FC=1C=C(C=CC1OC1=C2C(=NC=C1)C=C(S2)C=2N(C(=CN2)CNCCOC)C)NC(=S)NC(CC2=CC=CC=C2)=O
5
CC1=NC2=CC=C3C(=C2C=C1)O[C@H](CO3)CNCCCC3=CNC1=CC=C(C=C31)C#N>CO[H].C=O.C(C)(=O)O.C(#N)[BH3-].[Na+]>CN(CCCC1=CNC2=CC=C(C=C12)C#N)CC1COC=2C(=C3C=CC(=NC3=CC2)C)O1
3
BrC1=NC=C(C(=C1)C(CO[C@](C(=O)N)(C(F)(F)F)C)(C)NS(=O)(=O)C1=C(C=CC=C1)[N+](=O)[O-])F>ClCCl.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F.CCN(CC)CC.C([O-])([O-])=O.[Na+].[Na+]>BrC1=NC=C(C(=C1)C(CO[C@](C(F)(F)F)(C)C#N)(C)NS(=O)(=O)C1=C(C=CC=C1)[N+](=O)[O-])F
3
O1CC(C1)O.FC=1C=C(C=C(C1)[N+](=O)[O-])N1N=NNC1=O>CC(C)(C)[O-].[K+].C1CCCO1>CN1N=NN(C1=O)C1=CC(=CC(=C1)OC1COC1)[N+](=O)[O-]
3
Cl.Cl.N1CC(C1)C=1C(=C(C=C(C1C)Cl)C(C)N1N=C(C=2C1=NC=NC2N)C(F)F)OC>>ClC=1C(=C(C(=C(C1)C(C)N1N=C(C=2C1=NC=NC2N)C(F)F)OC)C2CN(C2)C(C)C)C
5
CN(C=1C=CC=C2C=C(NC12)C(=O)N)S(=O)(=O)C=1SC=CC1>C1CCCO1.COC=1C=CC(=CC1)P2(=S)SP(=S)(S2)C=3C=CC(=CC3)OC>CN(C=1C=CC=C2C=C(NC12)C(N)=S)S(=O)(=O)C=1SC=CC1
3
C(C1C=C(C=CN=1)C(O)=O)C(C)C.[CH2:14]([C:19]1[CH:20]=[C:21]([CH:29]=[CH:30][N:31]=1)[C:22]([O:24]C(C)(C)C)=[O:23])[CH2:15][CH:16]([CH3:18])[CH3:17]>>[CH2:14]([C:19]1[CH:20]=[C:21]([CH:29]=[CH:30][N:31]=1)[C:22]([OH:24])=[O:23])[CH2:15][CH:16]([CH3:18])[CH3:17]
2
[CH3:1][CH:2]1[CH2:7][CH2:6][C:5](=O)[CH:4]([CH2:9][C:10](=O)[C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[CH2:3]1.[NH2:18][C:19]1[CH:27]=[CH:26][C:22]([C:23]([OH:25])=[O:24])=[CH:21][CH:20]=1>>[CH3:1][CH:2]1[CH2:7][CH2:6][C:5]2[N:18]([C:19]3[CH:27]=[CH:26][C:22]([C:23]([OH:25])=[O:24])=[CH:21][CH:20]=3)[C:10]([C:11]...
1
CB1OB(OB(O1)C)C.ClC1=C(C(=NC=C1C(=O)OCC)Cl)F>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.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]>ClC1=C(C(=NC=C1C(=O)OCC)C)F
3
[Br:1][C:2]1[CH:6]=[N:5][N:4]([CH3:7])[C:3]=1[C:8]1[CH:9]=[C:10]([NH2:16])[CH:11]=[CH:12][C:13]=1[O:14][CH3:15].[Br:17][C:18]1[CH:23]=[CH:22][C:21]([N:24]=[C:25]=[O:26])=[CH:20][CH:19]=1>C(Cl)Cl>[Br:1][C:2]1[CH:6]=[N:5][N:4]([CH3:7])[C:3]=1[C:8]1[CH:9]=[C:10]([NH:16][C:25]([NH:24][C:21]2[CH:22]=[CH:23][C:18]([Br:17])=[...
1
Cl[Si](C)(C)C.COC(CC1CCOCC1)=O>C1CCCO1.C(CCC)[Li].BrN1C(CCC1=O)=O.C(C)(C)N(C(C)C)CC.CCCCCC.CCCC(C)C.CCC(C)CC>BrC(C(=O)OC)C1CCOCC1
3
[F:1][C:2]1[CH:3]=[C:4]([CH2:9][CH2:10][C:11]([O:13][CH2:14][CH3:15])=[O:12])[CH:5]=[CH:6][C:7]=1[OH:8].[O:16]([C:23]1[CH:28]=[CH:27][C:26]([CH2:29]O)=[CH:25][CH:24]=1)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.N(C(OCC)=O)=NC(OCC)=O>O1CCCC1.C1(C)C=CC=CC=1.O>[F:1][C:2]1[CH:3]=[...
1
NC1=C(C=CC=C1)O>C1CCCO1.C(C)(=O)OC(C)=O>C(C)(=O)NC1=C(C=CC=C1)O
3
BrC1=CC(=C(N)C(=C1)F)F>CS(=O)C.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)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].C(C)(=O)[O-].[K+]>FC1=C(N)C(=CC(=C1)B1OC(C(O1)(C)C)(C)C)F
3
C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)OC)/C)OC)OC(=O)N)\C)C)O)OC>>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)/C)OC)OC(=O)N)\C)C)O)OC
5
Cl[C:2]1[C:7]([C:8]([F:11])([F:10])[F:9])=[CH:6][N:5]=[C:4]([NH:12][C:13]2[CH:27]=[CH:26][C:16]([CH2:17][P:18](=[O:25])([O:22][CH2:23][CH3:24])[O:19][CH2:20][CH3:21])=[CH:15][CH:14]=2)[N:3]=1.[NH2:28][C:29]1[CH:30]=[CH:31][CH:32]=[C:33]2[C:38]=1[C:37](=[O:39])[N:36]([CH3:40])[CH2:35][CH2:34]2>>[CH2:20]([O:19][P:18]([CH...
1
CSC1=NC=CC(=N1)C1=NN(C2=CC=C(C=C12)NS(=O)(=O)C1=C(C=CC=C1)[N+](=O)[O-])C1OCCCC1.[Si](C)(C)(C(C)(C)C)OCCOCC[C@@H](C)O>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>[Si](C)(C)(C(C)(C)C)OCCOCC[C@H](C)N(S(=O)(=O)C1=C(C=CC=C1)[N+](=O)[O-])C=1C=C2C(=NN(C2=CC1)C1OCCCC1)C1=NC(=NC=C1)SC
3
FC1(CCC(CC1)S(=O)(=O)O)CCC1N2C(C3=CC=CC=C13)=CN=C2>>FC1(CCC(CC1)S(=O)(=O)Cl)CCC1N2C(C3=CC=CC=C13)=CN=C2
5
[N+](=O)([O-])OCCCCNC(CNC(OC(C)(C)C)=O)=O>>[N+](=O)(OCCCCNC(CN)=O)[O-]
5