smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C(C)C)=O.C(C)OC(C1=CC=C(C=C1)N=CC1=C(C=CC(=C1)F)C)=O>>C(C)OC(=O)C=1C=C2C(C(C(NC2=CC1)C1=C(C=CC(=C1)F)C)(C)C)O | 5 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.COC=1C=C2C(=CC=NC2=CC1OC)OC1=CC(=C(N)C=C1)C(F)(F)F.S1C(=NC=C1)C(C)N>C(Cl)(Cl)(Cl)[H].CCN(CC)CC>COC=1C=C2C(=CC=NC2=CC1OC)OC1=CC(=C(C=C1)NC(=O)NC(C)C=1SC=CN1)C(F)(F)F | 3 |
CN1CCC(CC1)CN.N1(CCCCC1)CCCNC1=CC(=NC2=CC=NC=C12)C1=CC=C(C=C1)/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=C1N=CC=C2)OC(=[N+](C)C)N(C)C>N1(CCCCC1)CCCNC(\C=C\C1=CC=C(C=C1)C1=NC2=CC=NC=C2C(=C1)NCCCN1CCCCC1)=O | 3 |
C(C(=C)C)(=O)Cl.S1CC(C1)O>S(O)(O)(=O)=O.CN(C1=CC=CC=C1)C>C(C(=C)C)(=O)OC1CSC1 | 3 |
IC1=CC=C(C=C1)C1=NOC2=C1C=CC(=C2)O>>IC1=CC=C(C=C1)C1=NOC2=C1C=CC(=C2)OS(=O)(=O)C(F)(F)F | 5 |
NC=1C=CC(=NC1)Cl.C(=S)(Cl)Cl>>ClC1=NC=C(C=C1)N=C=S | 5 |
C(C)(=O)OC(C)=O.BrC=1C=C(C(=O)NC(CC(=O)OC)C(C)=O)C=CC1C>S(O)(O)(=O)=O>BrC=1C=C(C=CC1C)C=1OC(=C(N1)CC(=O)OC)C | 3 |
COC1OC(CC1)OC.COCC(C)(C)N>>F[C@H]1CN(CC[C@H]1NC1=C2C=C(N(C2=CC=C1)CC(F)(F)F)C1=NOC(=N1)CNC(=O)C1=CN(C=C1)C(COC)(C)C)C.N1C=CC=C1 | 5 |
Br[C:2]1[CH:7]=[CH:6][C:5]([Cl:8])=[CH:4][CH:3]=1.Cl[Si:10]([CH2:13][Cl:14])([CH3:12])[CH3:11].C([Li])CCC>O1CCCC1.CCCCCC.CCOCC.[Cl-].[Li+]>[Cl:14][CH2:13][Si:10]([C:2]1[CH:7]=[CH:6][C:5]([Cl:8])=[CH:4][CH:3]=1)([CH3:12])[CH3:11] | 1 |
[Br:1][C:2]1[S:28][C:5]2[N:6]=[C:7]([CH2:17]SC3N=CN=C4C=3N=CN4)[N:8]([C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=3)[C:9](=[O:10])[C:4]=2[CH:3]=1.BrC1SC2N=C(CBr)N(C3C=CC=CC=3)C(=O)C=2C=1.[N:48]1[C:56]([NH2:57])=[C:55]2[C:51]([N:52]=[CH:53][NH:54]2)=[N:50][CH:49]=1.C(=O)([O-])[O-].[K+].[K+]>CN(C=O)C.CC(O)=O>[NH2:57][C:5... | 2 |
C[C@@H]1NCCOC1.ClC=1N=C(C2=C(N1)C(OC2)(C)C)Cl>N(C)(C)C=O.C(C)(C)N(C(C)C)CC>ClC=1N=C(C2=C(N1)C(OC2)(C)C)N2[C@H](COCC2)C | 3 |
BrCC1=CC=C(C=C1)CBr.OC1=CC=C(C=C1)[C@H](CC(=O)OCC)C#CC>>BrCC1=CC=C(C=C1)COC1=CC=C(C=C1)[C@H](CC(=O)OCC)C#CC | 5 |
N1(CCC1)C1=CC(=C(C=N1)N1C=C(C(C2=CC(=C(N=C12)N1CC2=NC=CC=C2C1)Cl)=O)C(=O)O)C>O.[OH-].[Na+]>N1(CCC1)C1=CC(=C(C=N1)N1C=C(C(C2=CC(=C(N=C12)N1CC2=NC=CC=C2C1)Cl)=O)C(=O)[O-])C.[Na+] | 3 |
C(#N)C=1C=C(C=CC1)S(=O)(=O)Cl.CN(C=1C2=C(N=CN1)NC=C2)[C@H]2CNCC2>ClCCl.C(C)(C)N(C(C)C)CC>CN([C@H]1CN(CC1)S(=O)(=O)C=1C=C(C#N)C=CC1)C=1C2=C(N=CN1)NC=C2 | 3 |
C(C)OC(=O)C1=C(SC=2COCCC21)NC(=O)C21CC3CC(CC(C2)C3)C1>O.CCO[H].[OH-].[K+]>C12(CC3CC(CC(C1)C3)C2)C(=O)NC2=C(C3=C(COCC3)S2)C(=O)O | 3 |
Cl.N[C@@H]1CC[C@H](CC1)N(C1=CC=CC=2C(NCC3=C(CC/C=C/CC21)C=C(NC3=O)C)=O)CC>>CN([C@@H]1CC[C@H](CC1)N(C1=CC=CC=2C(NCC3=C(CC/C=C/CC21)C=C(NC3=O)C)=O)CC)C | 5 |
FC=1C=C(C=C(C1OCC=1C(=NSC1C1=CC=C(C=C1)OC)OC)F)CCC(=O)OCC>O.C1CCCO1.Cl.[HH].[OH-].[Li+]>FC=1C=C(C=C(C1OCC=1C(=NSC1C1=CC=C(C=C1)OC)OC)F)CCC(=O)O | 3 |
OCCC1=CC=C2C=CC(=CC2=C1)C#N>ClCCl.CCN(CC)CC.CS(=O)(=O)Cl>CS(=O)(=O)OCCC1=CC2=CC(=CC=C2C=C1)C#N | 3 |
[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[CH:4][C:3]=1[NH2:14].CCN(C(C)C)C(C)C.Cl.[N:25]1[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=1[CH2:31][O:32][C:33]1[CH:41]=[CH:40][C:36]([C:37](Cl)=[O:38])=[CH:35][CH:34]=1.[OH-].[Na+]>CN(C=O)C.C(Cl)Cl.O1CCOCC1>[CH3:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[... | 2 |
C(C1=CC=CC=C1)ON1C(C(=C(C2=C1N=CN=C2C)O)C(=O)OCC)=O>ClCCl.CCN(CC)CC.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>C(C1=CC=CC=C1)NC1=C(C(N(C=2N=CN=C(C21)C)OCC2=CC=CC=C2)=O)C(=O)OCC | 3 |
CC1=CN=CS1.BrC1=NC=C(C=C1)OCC1=CC=C(C=C1)OC>>COC1=CC=C(COC=2C=CC(=NC2)C=2SC(=CN2)C)C=C1 | 5 |
ClC1=C(C=CC=C1Cl)B(O)O.C(C)(C)(C)OC(=O)N1[C@H]2[C@H]([C@@H](C1)C2)N2C(=CC=1C(=NC=3C(=C(C(=CC3C12)CCC#N)Br)F)N1N=CN=C1)[C@@H]1N(CCC1)C(N(C)C)=O>O.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>[C@... | 3 |
[F:1][C:2]([F:19])([F:18])[O:3][C:4]1[CH:9]=[CH:8][C:7]([N:10]2[CH2:15][CH2:14][N:13]([CH3:16])[CH2:12][CH2:11]2)=[CH:6][C:5]=1N.N([O-])=O.[Na+].[IH:24].C(=O)(O)[O-].[Na+]>CS(C)=O>[I:24][C:5]1[CH:6]=[C:7]([N:10]2[CH2:15][CH2:14][N:13]([CH3:16])[CH2:12][CH2:11]2)[CH:8]=[CH:9][C:4]=1[O:3][C:2]([F:19])([F:18])[F:1] | 1 |
ClC1=NC=CC(=N1)C1=CN(C2=CC=CC=C12)C.FC1=CC(=C(N)C=C1[N+](=O)[O-])OC>>FC1=CC(=C(C=C1[N+](=O)[O-])NC1=NC=CC(=N1)C1=CN(C2=CC=CC=C12)C)OC | 5 |
SCCC(=O)O.C(CC1=CC=CC=C1)O>C(C)OCC.C1(=CC=C(C=C1)S(=O)(=O)O)C>C(CC1=CC=CC=C1)OC(C(C)S)=O | 3 |
ClC1=NC=NC2=CC=C(C=C12)Br.C(C)OC(C1=CN=CC(=C1)B1OC(C(O1)(C)C)(C)C)=O.B(O)O>>C(C)OC(C1=CN=CC(=C1)C1=NC=NC2=CC=C(C=C12)Br)=O | 5 |
NC1=C(C=CC=C1)NC(C1=CC=C(C=C1)C#N)=O>>NCC1=CC=C(C(=O)NC2=C(C=CC=C2)N)C=C1 | 5 |
C(C)(C)(C)C1=C(C=CC=C1)O>ClCCl.[Br-].[Br-].[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[N+](CCCC)(CCCC)CCCC>C(C)(C)(C)C1=C(C=CC(=C1)Br)O | 3 |
[CH:1]1([N:7]=[C:8]=[N:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[N:16]#[C:17][NH2:18]>ClCCCl>[C:17]([NH:18][C:8]([NH:7][CH:1]1[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]1)=[N:9][C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)#[N:16] | 1 |
[C:1]12([NH:11][C:12](=[O:28])[CH:13]=[CH:14][C:15]3[CH:20]=[CH:19][C:18]([O:21]C(=O)C)=[C:17]([N+:25]([O-:27])=[O:26])[CH:16]=3)[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.[OH-].[Na+]>CO>[C:1]12([NH:11][C:12](=[O:28])[CH:13]=[CH:14][C:15]3[CH:20]=[CH:19][C:18]([OH:21])=[C:17]([N+:25]([O-:27])... | 1 |
C(C)(=O)Cl.CC1(C(NC2=C(C=C3C(=C2N1)CCO3)C(F)(F)F)=S)C>>CC1(C(NC2=C(C=C3C(=C2N1)CCO3)C(F)(F)F)=NNC(C)=O)C | 5 |
[N+:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[C:10]1[S:11][C:12]2[C:17]([N:18]=1)=[CH:16][C:15]([C:19](OC)=[O:20])=[CH:14][N:13]=2)([O-:3])=[O:2].[H-].[Al+3].[Li+].[H-].[H-].[H-].CC(C)=O.[O-]S([O-])=O.[Na+].[Na+]>C1COCC1>[N+:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[C:10]1[S:11][C:12]2[C:17]([N:18]=1)=[CH:16][C:15]([... | 1 |
[C:1]([C:3]1[C:4]([NH2:10])=[N:5][CH:6]=[C:7]([F:9])[CH:8]=1)#[CH:2].[CH2:11]([O:18][C:19]1[CH:24]=[CH:23][C:22]([CH2:25][C:26](Cl)=[N:27][OH:28])=[CH:21][CH:20]=1)[C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=1.C(N(CC)CC)C>O1CCCC1>[CH2:11]([O:18][C:19]1[CH:24]=[CH:23][C:22]([CH2:25][C:26]2[CH:2]=[C:1]([C:3]3[C:4]([NH2:... | 1 |
Cl[C:2]1[C:3](=[O:15])[N:4](C2CCCCO2)[N:5]=[CH:6]C=1Cl.[F:16][C:17]1[CH:22]=[CH:21][CH:20]=[C:19]([F:23])[C:18]=1[CH2:24][C:25]#N.C[O:28][C:29](=[O:38])[CH:30](Br)[CH2:31][CH:32]1[CH2:36][CH2:35][CH2:34][CH2:33]1>>[CH:32]1([CH2:31][CH:30]([N:4]2[C:3](=[O:15])[CH:2]=[C:25]([CH2:24][C:18]3[C:19]([F:23])=[CH:20][CH:21]=[C... | 1 |
C(C)OC(CS(NC(C)(C)C)(=O)=O)=O>>C(C)(C)(C)NS(=O)(=O)CC(=O)O | 5 |
C(C)(C)(C)OC(NC1=NC=C(C=C1)C=O)=O.NC1=NNC(=N1)NC1=CC(=CC(=C1)Cl)Cl>CO[H].[Na+].[BH4-]>ClC=1C=C(C=C(C1)Cl)NC1=NNC(=N1)NCC=1C=CC(=NC1)NC(OC(C)(C)C)=O | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[NH:8][CH:9]=[CH:10][C:3]=12.[H-].[Na+].[CH2:13]([O:20][CH2:21]Cl)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>CN(C=O)C>[CH2:13]([O:20][CH2:21][N:8]1[C:4]2=[N:5][CH:6]=[CH:7][C:2]([Cl:1])=[C:3]2[CH:10]=[CH:9]1)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1 | 1 |
C(C)(C)(C)OC(=O)N1CC(OC2=C1C=C(C=C2C2=CC=NC=C2)Cl)C(=O)N2CCC(CC2)(CC2=CC=C(C=C2)F)C#N>>ClC=1C=C(C2=C(NCC(O2)C(=O)N2CCC(CC2)(C#N)CC2=CC=C(C=C2)F)C1)C1=CC=NC=C1 | 5 |
[F:1][CH2:2][C:3]1([S:6]([NH:9]C(=O)OC(C)(C)C)(=[O:8])=[O:7])[CH2:5][CH2:4]1.C(O)(C(F)(F)F)=O>C(Cl)Cl>[F:1][CH2:2][C:3]1([S:6]([NH2:9])(=[O:8])=[O:7])[CH2:5][CH2:4]1 | 1 |
FC1(CCC(CC1)C(=O)C1=CN(C2=NC=C(C=C21)C=2C(=NOC2C)C)C)F>>FC1(CCC(CC1)C(CCCC)(O)C1=CN(C2=NC=C(C=C21)C=2C(=NOC2C)C)C)F | 5 |
[CH:1]1([N:7]=[C:8]=[O:9])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[OH:10][C:11]1[CH:19]=[CH:18][C:14]([C:15]([OH:17])=[O:16])=[CH:13][CH:12]=1>>[CH:1]1([NH:7][C:8]([O:10][C:11]2[CH:19]=[CH:18][C:14]([C:15]([OH:17])=[O:16])=[CH:13][CH:12]=2)=[O:9])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1 | 2 |
[C:1]1([CH:7]([C:36]2[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=2)[C:8]([N:10]2[CH:19]([C:20]([O:22][CH3:23])=[O:21])[CH2:18][C:17]3[C:12](=[CH:13][CH:14]=[C:15]([O:34][CH3:35])[C:16]=3[O:24][C:25]3[CH:30]=[CH:29][C:28]([N+:31]([O-])=O)=[CH:27][CH:26]=3)[CH2:11]2)=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1>CO.C1COCC1.[Pd]>[NH... | 1 |
[NH2:1][C:2]1[CH:3]=[N:4][CH:5]=[CH:6][CH:7]=1.[N:8]([O-])=O.[Na+].N[C:13]1[N:17](CC)[N:16]([CH2:20][CH3:21])[C:15](=[O:22])[CH:14]=1.[C:23]([O-:26])(=O)[CH3:24].[Na+]>Cl.O.C(O)C>[CH2:13]([N:17]1[C:23]([OH:26])=[C:24](/[N:8]=[N:1]/[C:2]2[CH:3]=[N:4][CH:5]=[CH:6][CH:7]=2)[C:15](=[O:22])[N:16]1[CH2:20][CH3:21])[CH3:14] | 1 |
C(C1=CC=C(C=C1)OC)[Mg]Br.O=C1CC(C1)C(=O)OC>>OC1(CC(C1)C(=O)OC)C1=CC=C(C=C1)OC | 5 |
[C]=O.C1(=CC(=CC=C1)C)C>>C(C)OC(CC=1C=C(C=CC1)C)=O | 5 |
NC[C@H]1N(C[C@H](C1)NC(=O)C1=NN(C2=CC=CC=C12)C(C)C)C(=O)OC(C)(C)C>>C(C)(=O)NC[C@H]1N(C[C@H](C1)NC(=O)C1=NN(C2=CC=CC=C12)C(C)C)C(=O)OC(C)(C)C | 5 |
Cl.ClC1=C(OCCOC(=O)C2=C(NC=3CN(CC(C3C2C2=C(C(=C(C(=C2F)F)F)F)F)=O)CC2=CC=CC=C2)C)C=CC=C1Cl>O.CO[H].Cl.[HH].[Pd]>ClC1=C(OCCOC(=O)C2=C(NC=3CNCC(C3C2C2=C(C(=C(C(=C2F)F)F)F)F)=O)C)C=CC=C1Cl | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.Cl.C(C1=CC=CC=C1)OC1=CC=C(N)C=C1.N1=CC(=CC=C1)C1=NNC(C1)C1=C(C=CC=C1)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.ClCCCl>C(C1=CC=CC=C1)OC1=C(C=CC=C1)NC(=O)N1N=C(CC1C1=C(C=CC=C1)O)C=1C=NC=CC1 | 3 |
[N:1](OCCC(C)C)=[O:2].Cl.[F:10][C:11]1[CH:12]=[C:13]2[C:17](=[CH:18][CH:19]=1)[C:16](=[O:20])[CH2:15][CH2:14]2>CO>[F:10][C:11]1[CH:12]=[C:13]2[C:17](=[CH:18][CH:19]=1)[C:16](=[O:20])[C:15](=[N:1][OH:2])[CH2:14]2 | 1 |
[CH:1]1[CH:6]=[CH:5][C:4]([C:7]([Cl:21])([C:14]2[C:19]([Cl:20])=[CH:18][CH:17]=[CH:16][CH:15]=2)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)=[CH:3][CH:2]=1.CO.C(N(C(C)C)CC)(C)C.[CH:33]1[C:45]2[CH:44]([CH2:46][O:47][C:48]([NH:50][C@H:51]([C:66](=[O:73])[N:67]3[CH2:72][CH2:71][CH2:70][CH2:69][CH2:68]3)[CH2:52][C:53]3[CH... | 1 |
FC1=C2C(NC(=NC2=CC(=C1)OCC1CCN(CC1)CCC1CCN(CC1)C1=CC=C(C=C1)[N+](=O)[O-])CSC1CCOCC1)=O>O.[Fe].CCO[H].[Cl-].[NH4+]>NC1=CC=C(C=C1)N1CCC(CC1)CCN1CCC(CC1)COC1=CC(=C2C(NC(=NC2=C1)CSC1CCOCC1)=O)F | 3 |
CI.ClC1=CC(=C(OC(C)(C)C=2N(C(=NN2)C=2C=C3CNC(C3=CC2)=O)C(C)C)C(=C1)F)F>N(C)(C)C=O.[H-].[Na+]>ClC1=CC(=C(OC(C)(C)C=2N(C(=NN2)C=2C=C3CN(C(C3=CC2)=O)C)C(C)C)C(=C1)F)F | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:13]([CH3:14])=[CH:12][C:11]([OH:15])=[C:10]([CH:16]=[N:17]O)[C:9]1=[O:19]>C(O)(=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[N:8]1[C:13]([CH3:14])=[CH:12][C:11]([OH:15])=[C:10]([C:16]#[N:17])[C:9]1=[O:19] | 1 |
Cl[C:2]1[N:7]=[C:6]([C:8]2[N:12]3[CH:13]=[CH:14][CH:15]=[CH:16][C:11]3=[N:10][C:9]=2[C:17]2[CH:18]=[C:19]([CH:31]=[CH:32][CH:33]=2)[C:20]([NH:22][C:23]2[C:28]([F:29])=[CH:27][CH:26]=[CH:25][C:24]=2[F:30])=[O:21])[CH:5]=[CH:4][N:3]=1.[CH3:34][O:35][C:36]1[CH:42]=[C:41]([N:43]2[CH2:48][CH2:47][N:46]([S:49]([CH3:52])(=[O:... | 1 |
C(\C=C/C(=O)O)(=O)O.NC=1N=CC2=C(N1)N(C(S2)=O)[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O2)CO>CCO[H].O(C(C)(C)C)C>C(\C=C/C(=O)O)(=O)O.NC=1N=CC2=C(N1)N(C(S2)=O)[C@H]2[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O2)CO | 3 |
C(C)(=O)OCC(=O)N1CC2=C(CC1)NC=1C2=NC(=C(C1Cl)Cl)OC>O.C1CCCO1.C(=O)(C(F)(F)F)O.O[Li].O>ClC=1C(=C2C(=NC1OC)C=1CN(CCC1N2)C(CO)=O)Cl | 3 |
C(C)(C)(C)OC(N(C=1N=C(C=2N(C1)N=CN2)O)C(=O)OC(C)(C)C)=O>N(C)(C)C=O.BrN1C(CCC1=O)=O.[O-]S(=O)[O-].[Na+].[Na+]>BrC1=C(N=C(C=2N1N=CN2)O)N(C(OC(C)(C)C)=O)C(=O)OC(C)(C)C | 3 |
C1COS(=O)(=O)C1.CC(CC1=CC=C(C=C1)F)(C)N>C1(=CC=CC=C1)C.CC(=O)C>FC1=CC=C(C=C1)CC(C)(C)NCCCS(=O)(=O)O | 3 |
C(C)C1=C(C(=CC(=C1)C)CC)B(O)O>>C(C)C1=C(C(=CC(=C1)C)CC)C1C(CC(CC1=O)C1CCOCC1)=O | 5 |
BrC1=CC(=C(C=C1)N)C#CCCN1C(CCC1)C>>BrC=1C=C2C=C(N(C2=CC1)C)CCN1C(CCC1)C | 5 |
C1(CCCCC1)CCBr.C12C(NC(C2C1)=O)=O>N(C)(C)C=O.O.[H-].[Na+]>C1(CCCCC1)CCN1C(C2CC2C1=O)=O | 3 |
[C:1]([O:5][C:6](=[O:23])[CH2:7][N:8]1[C:12]2[C:13]([N+:17]([O-])=O)=[CH:14][CH:15]=[CH:16][C:11]=2[N:10]=[C:9]1[CH2:20][CH2:21][CH3:22])([CH3:4])([CH3:3])[CH3:2]>[Pd]>[C:1]([O:5][C:6](=[O:23])[CH2:7][N:8]1[C:12]2[C:13]([NH2:17])=[CH:14][CH:15]=[CH:16][C:11]=2[N:10]=[C:9]1[CH2:20][CH2:21][CH3:22])([CH3:4])([CH3:3])[CH3... | 1 |
[CH3:1][O:2][C:3](=[O:12])[CH2:4][C:5]1[CH:6]=[N:7][CH:8]=[C:9]([Br:11])[CH:10]=1.[CH3:13][Si](C)(C)[N-][Si](C)(C)C.[Li+].IC.CCOC(C)=O>C1COCC1.O>[CH3:1][O:2][C:3](=[O:12])[CH:4]([C:5]1[CH:6]=[N:7][CH:8]=[C:9]([Br:11])[CH:10]=1)[CH3:13] | 2 |
ICCCC.C(CCC)C=1N=C(NC(C1CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)C>>C(CCC)N1C(=NC(=C(C1=O)CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NOC(N1)=O)CCCC)C | 5 |
Br[C:2]1[CH:3]=[CH:4][C:5]([O:13][CH3:14])=[C:6]2[C:11]=1[NH:10][CH:9]=[CH:8][C:7]2=[O:12].[OH-].[Na+]>O1C=COC=C1.[Pd]>[CH3:14][O:13][C:5]1[CH:4]=[CH:3][CH:2]=[C:11]2[C:6]=1[C:7](=[O:12])[CH:8]=[CH:9][NH:10]2 | 1 |
C(C)OC(C1=C(N=C(C=C1C(F)(F)F)C1=CC=C(C=C1)OC(F)(F)F)C)=O>>CC1=NC(=CC(=C1CO)C(F)(F)F)C1=CC=C(C=C1)OC(F)(F)F | 5 |
FC1(CCNCC1)F.BrC1=C2N=C(C(=NC2=CC(=C1)C)C#N)Cl>O.CS(=O)C.[F-].[Cs+]>BrC1=C2N=C(C(=NC2=CC(=C1)C)C#N)N1CCC(CC1)(F)F | 3 |
P(Cl)(Cl)(Cl)=O.[F:6][C:7]1[CH:12]=[CH:11][C:10]([N:13]2[C:17]([CH3:18])=[CH:16][CH:15]=[C:14]2[CH3:19])=[C:9]([C:20]([F:23])([F:22])[F:21])[CH:8]=1.CN([CH:27]=[O:28])C>>[F:6][C:7]1[CH:12]=[CH:11][C:10]([N:13]2[C:17]([CH3:18])=[CH:16][C:15]([CH:27]=[O:28])=[C:14]2[CH3:19])=[C:9]([C:20]([F:23])([F:21])[F:22])[CH:8]=1 | 1 |
C(C)(C)(C)OC(=O)NN=C1CCC(N(C1)C(=O)OCC1=CC=CC=C1)C>C1CCCO1.C(C)(=O)OCC.O.C1(=CC=C(C=C1)S(=O)(=O)O)C.C(#N)[BH3-].[Na+]>C(C)(C)(C)OC(=O)NNC1CCC(N(C1)C(=O)OCC1=CC=CC=C1)C | 3 |
NC1=C(SC=C1)C(=O)N.FC=1C=NC=CC1C=O>>FC=1C=NC=CC1C=1N=C(C2=C(N1)C=CS2)O | 5 |
C(CC(=O)OCC)(=O)OCC.COC1=CC=C(C=N1)NC1=C(C=O)C=CC=N1>>COC1=CC=C(C=N1)N1C(C(=CC2=CC=CN=C12)C(=O)OCC)=O | 5 |
[C:1]1([P:7]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[F:20][C:21]1[CH:22]=[C:23]([CH:26]=[CH:27][CH:28]=1)[CH2:24][Br:25]>CCOCC>[Br-:25].[F:20][C:21]1[CH:22]=[C:23]([CH:26]=[CH:27][CH:28]=1)[CH2:24][P+:7]([C:1]1[CH:2]=[CH:3][CH:4]=[C... | 1 |
C(C)C1=NN(C=2C=CC=C(C12)N)CC1=NC(=CC=C1)C.CC1(OCC(O1)COC1=CC=2N(C=C1)C(=CN2)C(=O)O)C>C1CCCO1.CCN(CC)CC.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].ClC1=C(C(=O)Cl)C(=CC(=C1)Cl)Cl>CC1(OCC(O1)COC1=CC=2N(C=C1)C(=CN2)C(=O)NC2=C1C(=NN(C1=CC=C2)CC2=NC(=CC=C2)C)CC)C | 3 |
ClC=1N=NC(=CC1)Cl.FC1=C2C=CC=NC2=CC(=C1CC(=O)NN)F>>ClC=1C=CC=2N(N1)C(=NN2)CC=2C(=C1C=CC=NC1=CC2F)F | 5 |
FC(C=1C=C(C(=O)N2C(CN(CC2)CC#CC=2C=NC=CC2)CC2=CC(=C(C=C2)C)O)C=C(C1)C(F)(F)F)(F)F>>Cl.Cl.FC(C=1C=C(C(=O)N2C(CN(CC2)CC#CC=2C=NC=CC2)CC2=CC(=C(C=C2)C)O)C=C(C1)C(F)(F)F)(F)F | 5 |
[NH2:1][C:2]1[C:10]2[C:9]([C:11]3[CH:16]=[CH:15][C:14]([Cl:17])=[C:13]([Cl:18])[CH:12]=3)=[N:8][C:7](S(C)=O)=[N:6][C:5]=2[S:4][C:3]=1[C:22]([NH2:24])=[O:23].[NH2:25][CH2:26][CH:27]([OH:30])[CH2:28][OH:29]>C(O)C>[NH2:1][C:2]1[C:10]2[C:9]([C:11]3[CH:16]=[CH:15][C:14]([Cl:17])=[C:13]([Cl:18])[CH:12]=3)=[N:8][C:7]([NH:25][... | 2 |
ClC1=NC=C(C(=N1)Cl)C(F)(F)F.NC=1C=C2C=NNC2=CC1>CC#N.C(C)(=O)O.C(C)(C)N(C(C)C)CC>N1N=CC2=CC(=CC=C12)NC1=NC(=NC=C1C(F)(F)F)NC=1C=C2CCC(NC2=CC1)=O | 3 |
COCCC1(C2CC3CC(CC1C3)C2)C(=O)OC>>COCCC1(C2CC3CC(CC1C3)C2)CO | 5 |
C(CCCCCCCC=C)O>ClCCl.ClS(Cl)=O.c1ccncc1>ClC=CCCCCCCCC | 3 |
[CH:1]([C:4]1[NH:5][C:6]2[C:11]([C:12]=1[CH:13]=[O:14])=[CH:10][CH:9]=[C:8]([N+:15]([O-:17])=[O:16])[CH:7]=2)([CH3:3])[CH3:2].[CH2:18](Br)[C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.C([O-])([O-])=O.[K+].[K+]>CN(C=O)C.CCOC(C)=O>[CH2:18]([N:5]1[C:6]2[C:11](=[CH:10][CH:9]=[C:8]([N+:15]([O-:17])=[O:16])[CH:7]=2)[C:12]([... | 1 |
COC1=C(C=CC(=C1)OC1=CC=CC=C1)Br>ClCCl.B(Br)(Br)Br>BrC1=C(C=C(C=C1)OC1=CC=CC=C1)O | 3 |
CN1CCC(CC1)N.C12(CC3CC(CC(C1)C3)C2)CC(=O)NC2=C3C=CC(=NC3=CC=C2C)Cl>C([O-])([O-])=O.[K+].[K+].CN1C(CCC1)=O>Cl.Cl.C12(CC3CC(CC(C1)C3)C2)CC(=O)NC2=C3C=CC(=NC3=CC=C2C)NC2CCN(CC2)C | 3 |
C(C([2H])([2H])[2H])(OC1=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(=O)NC)C=C1O)([2H])[2H]>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.C1=CC=C(C=C1)N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F>FC(S(=O)(=O)OC=1C(=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(NC)=O)C1)OC(C([2H])([2H])[2H])([2H])[2H])(F)F | 3 |
C1COS(=O)(=O)C1.C(#N)C#CC1=CC=C(C=C1)NC(=O)NCCCN(C)C>CC(C)O>C(#N)C#CC1=CC=C(C=C1)NC(NCCC[N+](CCCS(=O)(=O)[O-])(C)C)=O | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:16]3[CH:15]=[C:14]4[CH2:17][CH2:18][C@@H:19]5[C@@H:24]([C@@:13]4([CH3:35])[CH2:12][C:11]=3[CH:10]=[N:9]2)[C@@H:23]([OH:25])[CH2:22][C@:21]2([CH3:34])[C@:26]([C:30](=[O:33])CO)([OH:29])[CH2:27][CH2:28][C@@H:20]52)=[CH:4][CH:3]=1.[OH-:36].[Na+].Cl>CO>[F:1][C:2]1[CH:7]=[CH:6][C:5]([N... | 1 |
[CH2:1]([N:3]([CH2:15][CH3:16])[C:4]([C:6]1[CH2:11][CH:10]([CH3:12])[CH2:9][CH:8](Br)[C:7]=1O)=[O:5])[CH3:2].[CH2:17]([O:24][CH2:25][CH2:26][NH:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)[C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>CC(O)C.[Cl-].[Zn+2].[Cl-]>[CH2:1]([N:3]([CH2:15][CH3:16])[C:4]([CH:6]1[C:7]2[C:... | 1 |
Cl[C:2]1[CH:11]=[C:10]2[C:5]([C:6](=[O:18])[C:7]([C:15]([OH:17])=[O:16])=[CH:8][N:9]2[CH:12]2[CH2:14][CH2:13]2)=[CH:4][C:3]=1[F:19].[C:20]1([CH:26]2[CH2:31][NH:30][CH2:29][CH2:28][NH:27]2)[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.N12CCN(CC1)CC2>CS(C)=O>[CH:12]1([N:9]2[C:10]3[C:5](=[CH:4][C:3]([F:19])=[C:2]([N:30]4[CH2:29... | 1 |
ClC=1C(OC(CC1O)(C1CCCC1)CCC1=CC(=C(C=C1)OC)Cl)=O.ClC1=CC2=C(N(C(=N2)S)C(C)C)C=C1>>ClC1=CC2=C(N(C(=N2)SC=2C(OC(CC2O)(C2CCCC2)CCC2=CC(=C(C=C2)OC)Cl)=O)C(C)C)C=C1 | 5 |
Cl.[NH2:2][OH:3].[OH-].[K+].[C:6]([C:8]1[C:9]([C:22]2[N:23]([CH3:30])[C:24]([N+:27]([O-:29])=[O:28])=[CH:25][N:26]=2)=[N:10][N:11]([CH3:21])[C:12]=1[NH:13][C:14](=[O:20])[C:15](OCC)=[O:16])#[N:7]>CO>[C:6]([C:8]1[C:9]([C:22]2[N:23]([CH3:30])[C:24]([N+:27]([O-:29])=[O:28])=[CH:25][N:26]=2)=[N:10][N:11]([CH3:21])[C:12]=1[... | 1 |
C(=O)OCC.COC=1C=C(C=CC1OC)CC(C(C)C)N>>COC=1C=C(C=CC1OC)CC(C(C)C)NC=O | 5 |
C(#N)C1=C(C=CC=C1)S(=O)(=O)Cl.CC(C[C@@H](C(=O)NCC1NCCCC1)NC(=O)C=1SC2=C(C1)C=CC=C2)C>ClCCl.CCN(CC)CC>C(#N)C1=C(C=CC=C1)S(=O)(=O)N1C(CCCC1)CNC(=O)[C@H](CC(C)C)NC(=O)C=1SC2=C(C1)C=CC=C2 | 3 |
CC1=C(OC2=CC=CC=C2C1=O)NCC1=CC=C(C=C1)CCCCOS(=O)(=O)C1=CC=C(C=C1)C>>FCCCCC1=CC=C(CNC=2OC3=CC=CC=C3C(C2C)=O)C=C1 | 5 |
C(#N)C1=C(C=C(N)C(=C1)[N+](=O)[O-])F>O.CO[H].C[O-].[Na+]>NC1=CC(=C(C#N)C=C1[N+](=O)[O-])OC | 3 |
BrC1=CC=C(C=C1)C1(CC1)CN.C(=O)(OC1=C(C(=O)OC)C=CC=C1)OC1=C(C(=O)OC)C=CC=C1>C1CCCO1>BrC1=CC=C(C=C1)C1(CC1)CNC(=O)OC1=C(C(=O)OC)C=CC=C1 | 3 |
C(=O)(OC(C)(C)C)N[C@@H](C(C)C)C(=O)O.Cl.C(C)(C)N(C(=O)C=1C(=CC2=C(N(C(C(O2)(C)C)=O)CCNC(CC)=O)C1)C(F)(F)F)[C@H]1CNCCC1>C(Cl)(Cl)(Cl)[H].CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>CC1(OC2=C(N(C1=O)CCNC(CC)=O)C=C(C(=C2)C(F)(F)F)C(=O)N([C@H]2CN(CCC2)C(=O)[C@H](C(C)C)NC(OC(C)(C)C)=O)C(C)C)C | 3 |
BrC1=CC=C(OCCN2CCCC2)C=C1.C1(CCCC1)NC1=CC=CC=2N1N=C(N2)N>O1CCOCC1.CN(C(C)=O)C.[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.CC(C)(C)[O-].[Na+]>C1(CCCC1)NC1=CC=CC=2N1N=C(N2)N... | 3 |
F[C:2]1[CH:7]=[CH:6][C:5]([S:8]([C@H:11]2[CH2:15][N:14]([C:16]([O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[O:17])[C@H:13]([C:23]([O:25][CH3:26])=[O:24])[CH2:12]2)(=[O:10])=[O:9])=[C:4]([C:27]([F:30])([F:29])[F:28])[CH:3]=1.[F:31][C:32]([F:36])([F:35])[CH2:33][OH:34].C(=O)([O-])[O-].[Cs+].[Cs+]>CN(C)C(=O)C>[F:31][C:32]([... | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([F:11])([F:10])[F:9])=[CH:4][CH:3]=1.[CH:12]#[N:13].[CH:14](=O)[CH:15]([CH3:17])[CH3:16]>O>[CH3:16][CH:15]([CH3:17])[CH:14]([NH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([F:9])([F:10])[F:11])=[CH:4][CH:3]=1)[C:12]#[N:13] | 1 |
[CH3:1][NH2:2].[Br:3][C:4]1[CH:5]=[C:6]([CH:14]=O)[C:7]2[C:12]([CH:13]=1)=[CH:11][CH:10]=[CH:9][CH:8]=2.[BH4-].[K+]>CO>[Br:3][C:4]1[CH:5]=[C:6]([CH2:14][NH:2][CH3:1])[C:7]2[C:12]([CH:13]=1)=[CH:11][CH:10]=[CH:9][CH:8]=2 | 2 |
O=[C:2]1[C:7]2[CH:8]=[CH:9][CH:10]=[CH:11][C:6]=2[C:5]([C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)=[C:4]([C:18]([OH:20])=O)[O:3]1.[CH2:21]([NH2:24])[CH2:22][NH2:23]>>[O:20]=[C:18]1[C:4]2[N:24]([C:2](=[O:3])[C:7]3[CH:8]=[CH:9][CH:10]=[CH:11][C:6]=3[C:5]=2[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH2:21][CH2:22... | 1 |
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