Datasets:
Derify
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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[CH:8]=[CH:9][N:10]=[C:6]2[CH:5]=[C:4]([C:11]2[CH:16]=[CH:15][N:14]=[C:13]([Cl:17])[CH:12]=2)[N:3]=1.[C:18]([N:25]1[CH2:30][C@@H:29]2[CH2:31][CH:26]1[CH2:27][NH:28]2)([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19].C([O-])([O-])=O.[K+].[K+].CCN(C(C)C)C(C)C>CN1C(=O)CCC1>[C:21]([O:20][C:18]([N:25]1[CH2:30]...
1
CC[Mg+].[Br-].O1C(CCCC1)OCC(=O)OCC>C(C)OCC.CC([O-])C.[Ti+4].CC([O-])C.CC([O-])C.CC([O-])C>O1C(CCCC1)OCC1(CC1)O
3
Br[C:2]1[C:3]([F:9])=[N:4][CH:5]=[C:6]([CH3:8])[CH:7]=1.CC1(C)C(C)(C)OB(B2OC(C)(C)C(C)(C)O2)O1.C([O-])(=O)C.[K+].Br[C:34]1[CH:35]=[C:36]2[C:49]3([CH2:53][O:52][C:51]([N:54](C(OC(C)(C)C)=O)C(OC(C)(C)C)=O)=[N:50]3)[C:45]3([CH2:48][O:47][CH2:46]3)[C:41]3([CH2:44][CH2:43][CH2:42]3)[O:40][C:37]2=[CH:38][CH:39]=1.C(=O)([O-])...
1
[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[CH:8]=[C:7]([S:12]([N:15]1[CH2:20][C:19](=[O:21])[N:18]([NH:22][CH:23]3[CH2:28][CH2:27][N:26]([C:29]4[CH:34]=[CH:33][N:32]=[C:31]([CH3:35])[CH:30]=4)[CH2:25][CH2:24]3)[CH:17]([CH2:36][C:37]([O:39]C)=[O:38])[CH2:16]1)(=[O:14])=[O:13])[CH:6]=[CH:5]2.[OH-].[Na+].Cl>CO.O1CC...
1
BrC1=C(OCCC(=O)O)C=CC=C1F>O>BrC=1C(=CC=C2C(CCOC12)=O)F
3
N[C@H](CN1N=C(C=C1)C1=CC(=C(C#N)C=C1)Cl)C.OC(C)(C)C=1OC=C(N1)C(=O)O>>ClC=1C=C(C=CC1C#N)C1=NN(C=C1)C[C@H](C)NC(=O)C=1N=C(OC1)C(C)(C)O
3
BrC1=C(C=C(C=C1C(F)(F)F)NC1=NNC(=N1)N)Cl.CN(C(OC(C)(C)C)=O)CCOC1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C>>C(C)(C)(C)OC(N(C)CCOC1=CC=C(C=C1)C1=C(C=C(C=C1Cl)NC1=NNC(=N1)N)C(F)(F)F)=O
5
O=[C:2]1[CH2:18][CH2:17][CH2:16][O:15][C:13](=[O:14])[CH2:12][CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][CH2:5][CH2:4][CH2:3]1.N(OCCCC)=O.S(=O)(O)[O-].[Na+]>>[C:13]1(=[O:14])[O:15][CH2:16][CH2:17][CH2:18][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]1
1
COC(=O)C=1C(=NC(=CC1C)N1CCOCC1)Cl.C(CCC)[Sn](C#CCOC)(CCCC)CCCC>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>COC(=O)C=1C(=NC(=CC1C)N1CCOCC1)C#CCOC
3
Cl[C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[CH:8]=[C:9]([C:11]([N:13]([CH2:15][CH2:16][CH2:17][N:18]([CH3:20])[CH3:19])[CH3:14])=[O:12])[S:10][C:3]=12.[OH:21][C:22]1[CH:30]=[C:29]2[C:25]([C:26]([C:33]([NH:35][CH3:36])=[O:34])=[C:27]([CH3:32])[N:28]2[CH3:31])=[CH:24][CH:23]=1.C([O-])([O-])=O.[Cs+].[Cs+]>>[CH3:19][N:18]([CH3:20])[...
1
COC(=O)C=1C(=C2C=C(C(N(C2=CN1)CC1=CC=CC=C1)=O)C1=C(C=CC=C1)C(F)(F)F)O>ClCCl.BrN1C(CCC1=O)=O>COC(=O)C=1C(=C2C=C(C(N(C2=C(N1)Br)CC1=CC=CC=C1)=O)C1=C(C=CC=C1)C(F)(F)F)O
3
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([S:8]([CH2:11][CH3:12])(=[O:10])=[O:9])[C:3]=1Cl.[NH2:14][C:15]1[S:19][N:18]=[C:17]([CH3:20])[N:16]=1.Cl[C:22]1[C:31]2[C:26](=[CH:27][CH:28]=[C:29]([OH:32])[CH:30]=2)[N:25]=[CH:24][N:23]=1>>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([S:8]([CH2:11][CH3:12])(=[O:10])=[O:9])[C:3]=1[O:32][C...
1
[NH2:1][C:2]([C:4]1([CH3:17])[CH2:9][CH2:8][N:7](C(OC(C)(C)C)=O)[CH2:6][CH2:5]1)=[O:3].O.C1(C)C=CC(S(O)(=O)=O)=CC=1.CC1C=CC(S(O)(=O)=O)=CC=1>C(O)(C)C>[CH3:17][C:4]1([C:2]([NH2:1])=[O:3])[CH2:9][CH2:8][NH:7][CH2:6][CH2:5]1
1
Cl.[NH2:2][C@H:3]1[CH2:8][CH2:7][C@H:6]([NH:9][C:10]([C:12]2[C:16]3[N:17]=[CH:18][N:19]=[C:20]([C:21]4[CH:26]=[C:25]([CH:27]([F:29])[F:28])[CH:24]=[CH:23][C:22]=4[O:30][CH2:31][CH:32]4[CH2:34][CH2:33]4)[C:15]=3[NH:14][C:13]=2[CH3:35])=[O:11])[C@@H:5]([CH3:36])[CH2:4]1.[CH3:37][O:38][CH2:39][C:40](Cl)=[O:41]>>[CH:32]1([...
1
C(C1=CC=CC=C1)OC(=O)N1CCC(CC1)CNC1=CC(=NC=C1)C(=O)O>>C(C1=CC=CC=C1)OC(=O)N1CCC(CC1)CNC1=CC(=NC=C1)CO
5
C(C1=CC=CC=C1)Br.ClC=1C=C(NC)C=C(C1)Cl>CC#N.CCN(CC)CC>C(C1=CC=CC=C1)N(C1=CC(=CC(=C1)Cl)Cl)C
3
FC1=C(C(=O)NC)C=CC(=C1)C1=CC=C2C(=N1)N(N=N2)CC=2C=C1C=CC=NC1=CC2>>N1=CC=CC2=CC(=CC=C12)CN1N=NC=2C1=NC(=CC2)NCCO
5
C(C)(C)(C)OC(=O)N(CCCC(=O)O)CC1=CC=C(C=C1)OC>CO[H].ClS(Cl)=O>Cl.COC1=CC=C(CNCCCC(=O)OC)C=C1
3
C1(=CC=CC=C1)N1CCNCC1>ClCCl.CCN(CC)CC>ClCC(=O)N1CCN(CC1)C1=CC=CC=C1
3
ClC=1C=C(C=C(C1)Cl)S(=O)(=O)N(C=1C=C2CCNC2=CC1)CC(=O)OC(C)(C)C>C1(=CC=CC=C1)C.C1CCCO1.ClCCl.C(C)(C)N(C(C)C)CC.CN(CCN)C.C(=O)(Cl)Cl>ClC=1C=C(C=C(C1)Cl)S(=O)(=O)N(C=1C=C2CCN(C2=CC1)C(NCCN(C)C)=O)CC(=O)OC(C)(C)C
3
CI.ClC1=C(C=CC(=C1)Cl)N1C(=NN=C1CCC)S>C([O-])([O-])=O.[K+].[K+].CC(=O)C>ClC1=C(C=CC(=C1)Cl)N1C(=NN=C1CCC)SC
3
CC1=C(C=C(C=C1)C)OC>C(Cl)(Cl)(Cl)[H].BrBr.C(Cl)(Cl)(Cl)Cl>BrC1=C(C=C(C(=C1)C)OC)C
3
[N-:1]=[N+]=[N-].[Na+].[CH2:5]1[C:14](=[O:15])[CH2:13][C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[CH2:6]1.S(=O)(=O)(O)O>C(O)(=O)C.C(OCC)(=O)C>[CH2:13]1[C:12]2[CH:11]=[CH:10][CH:9]=[CH:8][C:7]=2[CH2:6][CH2:5][NH:1][C:14]1=[O:15]
1
[C:1]1([CH:7]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)CCN)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C([N:19]([CH2:22]C)CC)C.Cl[CH2:25][C:26](Cl)=[O:27].[ClH:29]>C(Cl)Cl>[Cl:29][CH2:22][NH:19][C:26](=[O:27])[CH2:25][CH:7]([C:1]1[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1)[C:11]1[CH:12]=[CH:13][CH:14]=[CH:15][CH:16]=1
1
C(C)OC(CBr)OCC>N(C)(C)C=O.C1(C=2C(C(N1)=O)=CC=CC2)=O.[K]>C(C)OC(CN1C(C=2C(C1=O)=CC=CC2)=O)OCC
3
CN1CCN(CC1)C1=CC=CC=2N1C=C(N2)C=O.CN[C@H]1CCOC=2C1=NC=CC2>>CN([C@H]1CCOC=2C1=NC=CC2)CC=2N=C1N(C(=CC=C1)N1CCN(CC1)C)C2
5
BrC1=CC(=C(C#N)C=C1)C>O.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].B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].C1(CCCCC1)P(C1CCCCC1)C1CCCCC1>CC1=C(C#N)C=CC(=C1)B1OC(C(O1)(C)C)(C)C
3
O1BOCC1.BrC1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O>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.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].C1(CCCCC1)P(C1CCCCC1)C1CCCCC1>FC(C(C(F)(F)F)(O)C1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C)(F)F
3
[O:1]=[C:2]1[NH:6][C:5](=[O:7])[C:4](=[CH:8][C:9]2[O:13][C:12]([C:14]3[CH:22]=[CH:21][C:17]([C:18]([OH:20])=[O:19])=[CH:16][CH:15]=3)=[CH:11][CH:10]=2)S1.[CH3:23][N:24]1CC(=O)NC1=O>>[CH3:23][N:24]1[C:4](=[CH:8][C:9]2[O:13][C:12]([C:14]3[CH:22]=[CH:21][C:17]([C:18]([OH:20])=[O:19])=[CH:16][CH:15]=3)=[CH:11][CH:10]=2)[C:...
2
Cl.FC1(CCC(CC1)N)F.FC1=NC=CC=C1C(=O)OC>>FC1(CCC(CC1)NC1=C(C(=O)OC)C=CC=N1)F
5
ClC1=C2C=CNC2=CC=C1.C(C)(C)N1CCN(CC1)C(=O)C1=CN=C(O1)C1=C2C=NN(C2=CC(=C1)B1OC(C(O1)(C)C)(C)C)C1OCCCC1>O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CC(=O)CC(C)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>N1C=CC2=C(C=CC=C12)C1=CC(=C2C=NN(C2=C1)C1OCCCC1)C=1OC(=CN1)C(=O)N1CCN(CC1)C(C)C
3
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9]2[C:10]([NH2:15])=[CH:11][CH:12]=[CH:13][CH:14]=2)=[CH:4][CH:3]=1.[C:16](Cl)(=[O:21])[CH2:17][C:18](Cl)=[O:19]>C1(C)C=CC=CC=1>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:18](=[O:19])[CH2:17][C:16](=[O:21])[NH:15][C:10]3[CH:11]=[CH:12][CH:13]=[CH:14][C:9]2=3)=[CH:4][CH:3]=1
1
N[C@H](CN1N=C(C=C1)C1=CC(=C(C#N)C=C1)Cl)C.CC=1N=C(NC1C(=O)O)C=1C=NC=CC1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.O.ON1N=NC2=C1C=CC=C2.CCN=C=NCCCN(C)C>ClC=1C=C(C=CC1C#N)C1=NN(C=C1)C[C@H](C)NC(=O)C1=C(N=C(N1)C=1C=NC=CC1)C
3
[C:1]([O:9][CH2:10][CH3:11])(=[O:8])[CH2:2][C:3]([O:5][CH2:6][CH3:7])=[O:4].I[C:13]1[CH:14]=[CH:15][C:16]2[N:17]([N:19]=[CH:20][N:21]=2)[CH:18]=1.C1(C2C=CC=CC=2)C(O)=CC=CC=1.C([O-])([O-])=O.[Cs+].[Cs+]>C1COCC1.[Cu](I)I>[CH2:10]([O:9][C:1](=[O:8])[CH:2]([C:13]1[CH:14]=[CH:15][C:16]2[N:17]([N:19]=[CH:20][N:21]=2)[CH:18]=...
1
C(CCO)O.COC(CCCC(=O)OC)OC>>COC(CCCC1OCCCO1)=O
5
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[NH:8][C:9](=O)[C:10]1[CH:15]=[CH:14][C:13]([S:16]([CH3:19])(=[O:18])=[O:17])=[CH:12][N:11]=1.P(Cl)(Cl)(Cl)(Cl)[Cl:22]>C1C=CC=CC=1>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]=[C:9]([Cl:22])[C:10]1[CH:15]=[CH:14][C:13]([S:16]([CH3:19])(=[O:18])=[O:17])=[CH:12][N:11]=1
1
[OH-].[Na+].[CH2:3]1[C:11]2[C:6](=[CH:7][C:8]([CH:12]=O)=[CH:9][CH:10]=2)[CH2:5][CH2:4]1.[CH3:14][C:15]([CH3:17])=[O:16]>O>[CH2:3]1[C:11]2[C:6](=[CH:7][C:8]([CH:12]=[CH:14][C:15](=[O:16])[CH3:17])=[CH:9][CH:10]=2)[CH2:5][CH2:4]1
1
C(C1=CC=CC=C1)(=O)NC(=S)NC1=NC=C(C=C1OC1=C(C=C(C=C1)F)Br)SC1=CC(=CC=C1)OC>CCO[H].[OH-].[Na+]>BrC1=C(OC=2C(=NC=C(C2)SC2=CC(=CC=C2)OC)NC(=S)N)C=CC(=C1)F
3
[H-].[Na+].[S:3]1[C:7]2[CH:8]=[CH:9][CH:10]=[CH:11][C:6]=2[S:5][C:4]1=[N:12][CH2:13][CH2:14][C:15]1[C:23]2[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=2)[NH:17][CH:16]=1.[Cl:24][C:25]1[CH:33]=[CH:32][C:28]([C:29](Cl)=[O:30])=[CH:27][CH:26]=1.O>COCCOC>[S:3]1[C:7]2[CH:8]=[CH:9][CH:10]=[CH:11][C:6]=2[S:5][C:4]1=[N:12][CH2:13][CH...
1
BrC1=C(N=C2N1CCC2)C2=CC=C(C=C2)F.C(C(C)C)N1C(=NC2=C1C=C(C=C2)B(O)O)N>>C(C(C)C)N1C(=NC2=C1C=C(C=C2)C2=C(N=C1N2CCC1)C1=CC=C(C=C1)F)N
5
[Br:1][C:2]1[CH:3]=[C:4]([C:11]([N:13]2[CH2:18][CH2:17][O:16][C:15]3[N:19]=[CH:20][C:21]([C:23]4[CH:28]=[CH:27][CH:26]=[C:25]([CH2:29][F:30])[CH:24]=4)=[CH:22][C:14]2=3)=[O:12])[CH:5]=[C:6]([Br:10])[C:7]=1[O:8]C.[Br-].[Li+].N1CCNCC1>CN(C)C=O>[Br:10][C:6]1[CH:5]=[C:4]([C:11]([N:13]2[CH2:18][CH2:17][O:16][C:15]3[N:19]=[C...
1
C(CO)O.CC12CCC(=O)C=C1CCCC2=O.CC1(OCCO1)CC>O.C1(=CC=C(C=C1)S(=O)(=O)O)C>C1OC2(C3(CCC(C=C3CCC2)=O)C)OC1
3
N1(N=CC=C1)C1=CC=C(CC=2C(=CC(=C(C(=O)OC)C2)O)C2CC2)C=C1>N(C)(C)C=O.[H-].[Na+].C1=CC=C(C=C1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F>N1(N=CC=C1)C1=CC=C(CC=2C(=CC(=C(C(=O)OC)C2)OS(=O)(=O)C(F)(F)F)C2CC2)C=C1
3
Br[CH2:2][C:3]([C:5]1[CH:10]=[CH:9][C:8]([N+:11]([O-:13])=[O:12])=[CH:7][CH:6]=1)=O.[CH3:14][N:15]([CH3:19])[C:16]([NH2:18])=[S:17]>C(O)(C)C.CCOC(C)=O>[CH3:14][N:15]([CH3:19])[C:16]1[S:17][CH:2]=[C:3]([C:5]2[CH:10]=[CH:9][C:8]([N+:11]([O-:13])=[O:12])=[CH:7][CH:6]=2)[N:18]=1
1
C[C@@:2]([OH:14])([C@@H:6]([NH2:13])[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)[C:3](N)=[O:4].[CH2:15]([OH:19])[CH:16]([CH3:18])[CH3:17]>>[NH2:13][C@@H:6]([C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)[C@@H:2]([OH:14])[C:3]([O:19][CH2:15][CH:16]([CH3:18])[CH3:17])=[O:4]
1
Cl[C:2]1[N:11]=[C:10]2[C:5]([CH:6]=[CH:7][CH2:8][N:9]2[C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=2[Cl:18])=[C:4]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][C:20]=2[Cl:25])[CH:3]=1.[NH2:26][CH:27]([CH2:30][OH:31])[CH2:28][OH:29].CN1CCCC1=[O:38]>>[CH:30]([OH:31])=[O:38].[Cl:18][C:13]1[CH:14]=[CH:15][CH:16]=[CH:17][C:12]=1[N:...
1
NC=1C(=NC(=CN1)B1OC(C(O1)(C)C)(C)C)C(=O)OC.ClC1=NC(=CC2=CC=CC=C12)N1CCOCC1>>NC=1C(=NC(=CN1)C1=NC(=CC2=CC=CC=C12)N1CCOCC1)C(=O)OC
5
[F:1][C:2]1[CH:3]=[C:4]([N:8]2[CH:12]=[C:11]([C:13]([OH:15])=O)[C:10]([C:16]([F:19])([F:18])[F:17])=[N:9]2)[CH:5]=[CH:6][CH:7]=1.CCN=C=NCCCN(C)C.Cl.C1C=CC2N(O)N=NC=2C=1.O.Cl.[NH2:44][CH2:45][CH2:46][NH:47][C:48]([C@H:50]1[CH2:55][CH2:54][C@H:53]([C:56](=[O:63])[C:57]2[CH:62]=[CH:61][CH:60]=[CH:59][CH:58]=2)[CH2:52][CH2...
2
[CH:1]([N:14]1[C:26]2[CH:25]=[C:24]([C:27]([O:29][CH3:30])=[O:28])[CH:23]=[CH:22][C:21]=2[C:20]2[C:15]1=[CH:16][C:17]([C:33]1[C:34]([CH3:39])=[N:35][O:36][C:37]=1[CH3:38])=[CH:18][C:19]=2[C:31]#[N:32])([C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([O-])([O-])=[O:41].[K+].[K+].O...
2
C(C)OC(COC1=C(C=C(C=C1)OC(C)=O)C)=O>CCO[H].CC[O-].[Na+]>C(C)OC(COC1=C(C=C(C=C1)O)C)=O
3
C(C1=CC=NC=C1)(=O)OCC.ClC1=C(C=CC(=C1)Cl)CC(=O)OCC>C1CCCO1.C(C)(C)[N-]C(C)C.[Li+]>ClC1=C(C=CC(=C1)Cl)CC(=O)C1=CC=NC=C1
3
FC1=C(C(=O)C2=C(C=CC(=C2)Cl)NC([C@H](CCC(=O)OC)NC(=O)OC(C)(C)C)=O)C=CC=C1>ClCCl>N[C@@H](CCC(=O)OC)C(=O)NC1=C(C=C(C=C1)Cl)C(C1=C(C=CC=C1)F)=O
3
COC=1C(=CC2=C(N=C(O2)C)C1)C=1N=C2C=CC(=NC2=CC1)C1CCN(CC1)C(=O)OC(C)(C)C>CO[H].ClCCCl.B(Br)(Br)Br>CC=1OC2=C(N1)C=C(C(=C2)C2=NC1=CC=C(N=C1C=C2)C2CCNCC2)O
3
C(C)(C)(C)OC(=O)N1CC2=C(C(C1)(C)C)NN=C2>ClCCl.C(=O)(C(F)(F)F)O>Cl.Cl.CC1(C2=C(CNC1)C=NN2)C
3
ClC1=C(C#N)C=CN=C1.CN1[C@H](COCC1)CO>C1CCCO1.Cl.[H-].[Na+]>CN1[C@H](COCC1)COC=1C=NC=CC1C#N
3
[CH3:1][O:2][C:3]1[C:12]([C:13](=[O:23])[CH2:14][NH:15]C(=O)OC(C)(C)C)=[CH:11][C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[N:4]=1.Cl>O1CCOCC1.C([O-])(O)=O.[Na+]>[NH2:15][CH2:14][C:13]([C:12]1[C:3]([O:2][CH3:1])=[N:4][C:5]2[C:10]([CH:11]=1)=[CH:9][CH:8]=[CH:7][CH:6]=2)=[O:23]
1
[C:1]([O:5][C:6]([C:8]1[C:9]([CH2:24][O:25][CH3:26])=[C:10]([C:14]([O:16][CH2:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)=[O:15])[S:11][C:12]=1[NH2:13])=[O:7])([CH3:4])([CH3:3])[CH3:2].Cl[C:28]([O:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH2:36][CH2:37][CH3:38])=[O:29]>N1C=CC=CC=1>[C:1]([O:5][C:6]([C:8]1[C:9]...
2
[NH2:1][C:2]1[N:7]=[C:6](OS(C(F)(F)F)(=O)=O)[C:5]([C:16]#[N:17])=[C:4]([S:18][CH2:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][N:22]=2)[N:3]=1.C([Sn](CCCC)(CCCC)[C:32]1[O:33][CH2:34][CH2:35][CH:36]=1)CCC>O1CCOCC1.CN(C=O)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[...
1
Cl[CH2:2][N:3]([C:7]1[CH:12]=[CH:11][C:10]([CH3:13])=[CH:9][CH:8]=1)[C:4](Cl)=[O:5].[F:14][CH:15]([F:33])[O:16][C:17]1[CH:32]=[CH:31][C:20]([CH2:21][NH:22][C:23]([NH:25][CH2:26][C:27]([F:30])([F:29])[F:28])=[S:24])=[CH:19][CH:18]=1>C1(C)C=CC=CC=1>[F:28][C:27]([F:29])([F:30])[CH2:26][N:25]=[C:23]1[N:22]([CH2:21][C:20]2[...
1
C(C1=CC=CC=C1)NC(=O)NC1=CC(=CC=C1)N.ClC=1C2=C(N=CN1)C=CN2>>C(C1=CC=CC=C1)NC(=O)NC1=CC(=CC=C1)NC=1C2=C(N=CN1)C=CN2
5
[C:1]([C:4]1[CH:16]=[C:15]([C:17]2[C:18]([CH3:23])=[N:19][O:20][C:21]=2[CH3:22])[CH:14]=[C:13]2[C:5]=1[C:6]1[CH:7]=[C:8]([NH:24]C(=O)OCC3C=CC(OC)=CC=3)[CH:9]=[CH:10][C:11]=1[NH:12]2)(=[O:3])[NH2:2].C1(OC)C=CC=CC=1.C(O)(C(F)(F)F)=O>C(Cl)Cl>[NH2:24][C:8]1[CH:7]=[C:6]2[C:11](=[CH:10][CH:9]=1)[NH:12][C:13]1[CH:14]=[C:15]([...
2
CI.N=1NN=NC1C=1C=C2C(=NC1)N(C=N2)CC2=CC1=C(N=C(S1)N[C@H]1[C@@H](CCCC1)O)C=C2>>CN1N=C(N=N1)C=1C=C2C(=NC1)N(C=N2)CC2=CC1=C(N=C(S1)N[C@H]1[C@@H](CCCC1)O)C=C2
5
[CH2:1]([O:3][C:4]1[S:8][C:7]([NH:9][C:10]2[N:15]=[C:14]([CH3:16])[CH:13]=[CH:12][N:11]=2)=[N:6][C:5]=1[C:17]1[CH:18]=[N:19][N:20](CC2C=CC(OC)=CC=2)[CH:21]=1)[CH3:2].FC(F)(F)S(O)(=O)=O>C(O)(C(F)(F)F)=O.O>[CH2:1]([O:3][C:4]1[S:8][C:7]([NH:9][C:10]2[N:15]=[C:14]([CH3:16])[CH:13]=[CH:12][N:11]=2)=[N:6][C:5]=1[C:17]1[CH:21...
2
BrCC=1C=C(C(=CC1)C1=CC(=CC=C1)C(=O)OC)C(=O)OC>>C(C)(=O)SCC=1C=C(C(=CC1)C1=CC(=CC=C1)C(=O)OC)C(=O)OC
5
[O:1]1[CH2:6][CH2:5][CH:4]([C:7]([N:9]2[CH2:14][CH2:13][CH:12]([C:15]3[CH:20]=[CH:19][C:18]([OH:21])=[CH:17][CH:16]=3)[CH2:11][CH2:10]2)=[O:8])[CH2:3][CH2:2]1.Br[CH2:23][CH2:24][CH2:25][Cl:26].C(=O)([O-])[O-].[K+].[K+]>CC(=O)CC>[Cl:26][CH2:25][CH2:24][CH2:23][O:21][C:18]1[CH:19]=[CH:20][C:15]([CH:12]2[CH2:11][CH2:10][N...
2
C(OC([N:8]1[C:20]2[CH2:19][CH:18]([C:21]([S:27]([C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)(=[O:29])=[O:28])([F:26])[C:22](=[O:25])[NH:23][CH3:24])[CH2:17][CH2:16][C:15]=2[C:14]2[C:9]1=[CH:10][CH:11]=[C:12]([Cl:36])[CH:13]=2)=O)(C)(C)C.[H-].[Na+].Br[CH2:40][C:41]1[CH:46]=[CH:45][CH:44]=[CH:43][CH:42]=1>C1COCC1>[C:3...
1
[O:1]1[C:5]2([CH2:10][CH2:9][CH2:8][CH:7]([C:11](O)=O)[CH2:6]2)OCC1.C(N(CC)CC)C.ClC(OCC(C)C)=O.[C:29]1([C:35]2[CH2:36][CH2:37][NH:38][CH2:39][CH:40]=2)[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1>ClCCl>[C:29]1([C:35]2[CH2:40][CH2:39][N:38]([CH2:11][CH:7]3[CH2:8][CH2:9][CH2:10][C:5](=[O:1])[CH2:6]3)[CH2:37][CH:36]=2)[CH:34]=...
1
C(OC(=O)[NH:7][CH2:8][C:9]1[N:10]([CH2:30][CH:31]([CH3:33])[CH3:32])[C:11](=[O:29])[C:12]2[C:17]([C:18]=1[C:19]1[S:20][CH:21]=[CH:22][CH:23]=1)=[CH:16][C:15]([O:24][CH2:25][C:26]([NH2:28])=[O:27])=[CH:14][CH:13]=2)(C)(C)C.[ClH:35]>C(OCC)(=O)C>[ClH:35].[NH2:7][CH2:8][C:9]1[N:10]([CH2:30][CH:31]([CH3:33])[CH3:32])[C:11](...
1
N(=[N+]=[N-])C1C(CN(CC(C1)(C)C)S(=O)(=O)C1=NC=CC=C1)O>>NC1C(CN(CC(C1)(C)C)S(=O)(=O)C1=NC=CC=C1)O
5
Cl.[CH3:2][C:3]1[CH:4]=[CH:5][C:6]2[NH:10][C:9](=[O:11])[N:8]([CH:12]3[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]3)[C:7]=2[CH:18]=1.[O:19]1[CH2:24][CH2:23][C:22](=O)[CH2:21][CH2:20]1.[C-:26]#[N:27].[K+]>O>[CH3:2][C:3]1[CH:4]=[CH:5][C:6]2[NH:10][C:9](=[O:11])[N:8]([CH:12]3[CH2:17][CH2:16][N:15]([C:22]4([C:26]#[N:27])[CH2:23...
1
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.ClC=1C(=NC=CC1)C=1C=C2C(=NNC2=CC1)NC=1SC(=CN1)C=O>C1CCCO1.C1(=CC=NC=C1)N(C)C>ClC=1C(=NC=CC1)C=1C=C2C(=NN(C2=CC1)C(=O)OC(C)(C)C)NC=1SC(=CN1)C=O
3
C([O:3][C:4](=[O:25])[CH2:5][C:6]1([CH2:22][CH2:23][CH3:24])[C:11]2[NH:12][C:13]3[C:18]([C:10]=2[CH2:9][CH2:8][O:7]1)=[C:17]([C:19]#[N:20])[CH:16]=[CH:15][C:14]=3[CH3:21])C.[OH-].[Na+]>C1COCC1.CO>[C:19]([C:17]1[CH:16]=[CH:15][C:14]([CH3:21])=[C:13]2[C:18]=1[C:10]1[CH2:9][CH2:8][O:7][C:6]([CH2:22][CH2:23][CH3:24])([CH2:...
1
CC1=C(N=C(O1)C1=CC=CC=C1)COC1=CC=C(COC=2C=C(C=NC2)C(=O)OC)C=C1>>CC1=C(N=C(O1)C1=CC=CC=C1)COC1=CC=C(COC=2C=C(C=NC2)CO)C=C1
5
C(OP([CH2:9][C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([O:16][C:17]2[CH:22]=[CH:21][C:20]([C:23]([F:26])([F:25])[F:24])=[CH:19][N:18]=2)[CH:11]=1)(=O)OCC)C.[H-].[Na+].[C:29]([O:33][C:34]([N:36]1[CH2:41][CH2:40][C:39](=O)[CH2:38][CH2:37]1)=[O:35])([CH3:32])([CH3:31])[CH3:30].O>C1COCC1.O1CCOCCOCCOCCOCC1>[CH:17]([O:16][CH:12]([...
1
C(C)(C)(C)OC(=O)N[C@H]1[C@@H](C1)C=1C=C(SC1C)C(=O)OC>>C(C)(C)(C)OC(=O)N[C@H]1[C@@H](C1)C=1C=C(SC1C)C(=O)O
5
N1C=CC=CC=1.[C:7]([N:10]1[C:19]2[C:14](=[CH:15][C:16]([C:21]3[CH:22]=[N:23][N:24]([CH:26]4[CH2:28][CH2:27]4)[CH:25]=3)=[C:17]([NH2:20])[CH:18]=2)[N:13]([C:29]([O:31][CH:32]([CH3:34])[CH3:33])=[O:30])[CH2:12][C@@H:11]1[CH3:35])(=[O:9])[CH3:8].[CH3:36][NH:37][C:38](Cl)=[O:39]>ClCCl>[C:7]([N:10]1[C:19]2[C:14](=[CH:15][C:1...
1
NC1=CC(NN1C)=O.C1(CC(CC1)=O)=O.CC1=C(C=C(C=O)C=C1)Br>>BrC=1C=C(C=CC1C)C1C2=C(NC3=C1C(NN3C)=O)CCC2=O
3
ClS(=O)(=O)N=C=O>CC#N.C(=O)O>S(N)(=O)(=O)Cl
3
Br[C:2]1[C:7]2[N:8]([C:29]3[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=3)[C:9]([C@@H:11]([NH:13][C:14]3[N:22]=[CH:21][N:20]=[C:19]4[C:15]=3[N:16]=[CH:17][N:18]4[CH:23]3[CH2:28][CH2:27][CH2:26][CH2:25][O:24]3)[CH3:12])=[N:10][C:6]=2[CH:5]=[CH:4][C:3]=1[F:35].[CH:36]1(B(O)O)[CH2:38][CH2:37]1.C([O-])([O-])=O.[Cs+].[Cs+]>O1CCOCC...
1
NC1=CC=CC=C1>C1CCCO1.O=S(=O)(O)C.[HH].C1(=CC=CC=C1)P(C1=CC=CC=C1)CC(C)(CP(C1=CC=CC=C1)C1=CC=CC=C1)CP(C1=CC=CC=C1)C1=CC=CC=C1.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.C/C(=C/C(=O)C)/O.[Ru]>CN(C1=CC=CC=C1)C
3
BrCC1=CC=C(C(=O)OC)C=C1.C1N(CC2=CC=CC=C12)CC1=CC(=C(C=C1)O)[N+](=O)[O-]>O.C([O-])([O-])=O.[K+].[K+].CS(=O)C>C1N(CC2=CC=CC=C12)CC1=CC(=C(OCC2=CC=C(C(=O)OC)C=C2)C=C1)[N+](=O)[O-]
3
[Cl:1][C:2]1[S:6][C:5]([S:7]([N:10]([CH2:16][CH3:17])[C:11](=[CH2:15])[C:12]([OH:14])=O)(=[O:9])=[O:8])=[CH:4][CH:3]=1.CCOC(OC(OCC)=O)=O.[F:29][C:30]([F:46])([F:45])[C:31]1[CH:36]=[CH:35][C:34]([C:37]2[CH:42]=[C:41]([CH2:43][NH2:44])[CH:40]=[CH:39][N:38]=2)=[CH:33][CH:32]=1>C1COCC1>[Cl:1][C:2]1[S:6][C:5]([S:7]([N:10]([...
2
O1C(OCCC1)CC[Mg]Br.ClC=1C=C(C=CC1Cl)C1(CCCCC1)\C=N\[S@](=O)C(C)(C)C>C(C)OCC>ClC=1C=C(C=CC1Cl)C1(CCCCC1)C(CCC1OCCCO1)N[S@](=O)C(C)(C)C
3
ClC1=NC=C(C=C1)C#N>O.C([O-])([O-])=O.[K+].[K+].CN1C(CCC1)=O.C(=O)(OC(C)(C)C)N1CCNCC1>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=NC=C(C=C1)C#N
4
BrC1=NC(=CC=C1)Br.C1(CC1)C=1C(=CC=2N(C1)C=CN2)OC>c3c(P(c1ccccc1)c2ccccc2)cccc3.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCO[H].C([O-])([O-])=O.[K+].[K+].O1CCOCC1>BrC1=CC=CC(=N1)C1=CN=C2N1C=C(C(=C2)OC)C2CC2
3
BrC(C)C1=NC=C(C=C1)C1=COC=C1>>N1(C=NC=C1)C(C)C1=NC=C(C=C1)C1=COC=C1
5
C(C=C)(=O)O.NC1=CC=C(C=C1)CCN1C(C(=CC2=C1N=C(N=C2)NC)C2=C(C(=CC(=C2Cl)OC)OC)Cl)=O>>ClC1=C(C(=C(C=C1OC)OC)Cl)C1=CC2=C(N=C(N=C2)NC)N(C1=O)CCC1=CC=C(C=C1)NC(C=C)=O
5
[CH2:1]([O:11][C:12]1[CH:13]=[C:14]([CH:18]=[C:19]([O:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][C:28]2[CH:33]=[CH:32][CH:31]=[C:30]([O:34]CC3C=CC=CC=3)[C:29]=2[O:42]CC2C=CC=CC=2)[CH:20]=1)[C:15]([OH:17])=[O:16])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH3:10].[H][H]>[Pd].C1COCC1>[CH2:1]([O:11]...
1
C1(C(CCCC1)CC=C)=O>CO[H].c1ccncc1.[N+](O[H])([H])([H])[H].[Cl-]>C/1(C(CCCC1)CC=C)=N/O[H]
3
NC1=C(C(=NN1[C@H]1CNCCC1)C1=CC=C(C=C1)OC1=C(C=C(C=C1)F)F)C(=O)N.OCC/C=C/C(=O)O>N(C)(C)C=O.C(C)(C)N(C(C)C)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>NC1=C(C(=NN1[C@H]1CN(CCC1)C(\C=C\CCO)=O)C1=CC=C(C=C1)OC1=C(C=C(C=C1)F)F)C(=O)N
3
OC1=CC(=C(C=C1)CCC(=O)OC)OCC.C(C1=CC=CC=C1)N1N=C(C(=C1)CCCCO)OCC>>C(C)OC1=C(C=CC(=C1)OCCCCC=1C(=NNC1)OCC)CCC(=O)OC
5
[CH2:1]([C:5]1([CH2:34][CH2:35][CH2:36][CH3:37])[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[C:8]([OH:15])=[C:7]([C:16]2[NH:21][C:20]3[CH:22]=[CH:23][C:24]([NH:26][S:27]([CH3:30])(=[O:29])=[O:28])=[CH:25][C:19]=3[S:18](=[O:32])(=[O:31])[N:17]=2)[C:6]1=[O:33])[CH2:2][CH2:3][CH3:4].[OH-].[Na+:39]>C(#N)C>[CH2:1]([C:5]1(...
1
C(C)(C)(C)S(=O)(=O)C=1C=C2C(=NC=NC2=CC1OCCOC=1C=NC(=NC1)N1CCC2(CCN(CC2)C[C@@H]2N(C[C@H](N(C2)C(=O)OC(C)(C)C)C)CC(=O)N2CC(C3=NC=C(C=C32)CC3=CC=C(C=C3)F)(C)C)CC1)NC1=NNC(=C1C)C>ClCCl.C(=O)(C(F)(F)F)O>C(C)(C)(C)S(=O)(=O)C=1C=C2C(=NC=NC2=CC1OCCOC=1C=NC(=NC1)N1CCC2(CCN(CC2)C[C@@H]2N(C[C@H](NC2)C)CC(=O)N2CC(C3=NC=C(C=C32)CC3...
3
BrC1=CC=C2C(=NC=NC2=C1)Cl.COC1=C(C=CC(=C1)C(F)(F)F)B(O)O>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>BrC1=CC=C2C(=NC=NC2=C1)C1=C(C=C(C=C1)C(F)(F)F)OC
3
C1CCCCC1.BrC1=CC(=C(C=C1)C(C(=O)NCC1=CC=C(C=C1)C#N)OC)F>>C(#N)C1=CC=C(CNC(C(OC)C2=C(C=C(C=C2)B2OC(C(O2)(C)C)(C)C)F)=O)C=C1
5
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[CH:4][C:3]=1[O:11]C>Br.C(O)(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[CH:4][C:3]=1[OH:11]
2
[CH:1]([C:3]1[CH:8]=[CH:7][C:6]([C:9]2[C:10]([C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)=[CH:11][C:12]3[CH:17]=[N:16][C:15]([N:18]4[CH2:23][CH2:22][N:21]([C:24]([N:26]([CH3:28])[CH3:27])=[O:25])[CH2:20][CH2:19]4)=[N:14][C:13]=3[N:29]=2)=[CH:5][CH:4]=1)=O.FC(F)(F)C(O)=O.[NH:43]1[CH2:48][CH2:47][CH:46]([C:49]2[NH:50]...
1
CI.C1(=CC=CC=C1)C1CN(CCN1)CC1=CC=C(C=C1)C1=C(C=CC=C1)C(F)(F)F>>CN1C(CN(CC1)CC1=CC=C(C=C1)C1=C(C=CC=C1)Cl)C1=CC=CC=C1
5
[NH2:1][C:2](=[N:4][C:5]([C:7]1[CH:8]=[C:9]([CH:22]2[CH2:27][CH2:26][N:25](C(OCC3C=CC=CC=3)=O)[CH2:24][CH2:23]2)[N:10]([CH2:13][CH2:14][C:15]2[CH:20]=[CH:19][C:18]([F:21])=[CH:17][CH:16]=2)[C:11]=1[CH3:12])=[O:6])[NH2:3].C(Cl)(Cl)[Cl:39]>C(O)C.[Pd]>[ClH:39].[ClH:39].[NH2:3][C:2]([NH2:1])=[N:4][C:5]([C:7]1[CH:8]=[C:9]([...
1
C(C=C)(=O)N>CO[H].C(C)(C)N>C(CC)N(CCC(=O)N)CCC(=O)N
3