smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)(C)(C)OC(=O)N1C(CN(CC1)CC(=O)N1CCC2=CC=C(C=C12)N)C>C1CCCO1.ClCCl.CCN(CC)CC.[OH-].[Na+].CS(=O)(=O)Cl>C(C)(C)(C)OC(=O)N1[C@@H](CN(CC1)CC(=O)N1CCC2=CC=C(C=C12)NS(=O)(=O)C)C | 3 |
CC=1C=NC=C(C1)B(O)O.ClC=1C=CC(=C(C(=O)OCC)C1)C1=NC=CN=C1>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+].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]>CC=1C=C(C=NC1)C=1C=CC(=C(C(=O)OCC)C1)C1=NC=CN=C1 | 3 |
C(C)(C)(C)OC(=O)N1C(C2=C(CC1)N(C=N2)CC=2N(C=NC2)CC2=CC=C(C=C2)C#N)C2=CC(=CC=C2)Br>ClCCl.C(=O)(C(F)(F)F)O>BrC=1C=C(C=CC1)C1NCCC2=C1N=CN2CC2=CN=CN2CC2=CC=C(C#N)C=C2 | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]([NH:11][CH2:12][CH2:13][C:14]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)([CH2:21][CH:22]=[CH2:23])[CH2:15][C:16]([O:18]CC)=O)[CH2:9][CH3:10])=[CH:4][CH:3]=1.C1CCN2C(=NCCC2)CC1>C1(C)C=CC=CC=1>[CH2:21]([C:14]1([C:24]2[CH:25]=[CH:26][CH:27]=[CH:28][CH:29]=2)[CH2:13][CH2:12][N:1... | 1 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[CH2:14][CH2:13][N:12]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:11][CH2:10]2)=[CH:5][CH:4]=1)#[N:2].C(OCC)(=[O:24])C>O>[C:1]([C:3]1[CH:4]=[CH:5][C:6]([CH:9]2[CH2:10][CH2:11][N:12]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[C:13](=[O:24])[CH2:14]2)=... | 1 |
FC=1C=C(C(=O)NC=2C(=NC(=CC2)C(F)(F)F)NC=2C=C3C=NNC3=C(C2)C)C=CN1>ClCCl.C(C)(=O)O.C(O)([O-])=O.[Na+]>FC1=NC=CC(=C1)C1=NC=2C(=NC(=CC2)C(F)(F)F)N1C=1C=C2C=NNC2=C(C1)C | 3 |
ClC1=CC(=C(C=C1)O)F>CC#N.C([O-])([O-])=O.[K+].[K+].BrCCBr>BrCCOC1=C(C=C(C=C1)Cl)F | 3 |
FC(S(=O)(=O)OC(F)(F)F)(F)F.COC1=C(C=CC(=C1)C(F)(F)F)N1N=C2[N+](=CC=CC2=C1)[O-]>COCCOC>COC1=C(C=CC(=C1)C(F)(F)F)N1N=C2N=C(C=CC2=C1)OC(F)(F)F | 3 |
[CH2:1]([O:3][C:4]([C:6]1[N:7]=[C:8](Br)[C:9]2[C:14]([C:15]=1[OH:16])=[CH:13][CH:12]=[C:11]([O:17][CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH:10]=2)=[O:5])[CH3:2].[CH3:26][N:27](C)C(=O)C>C(OCC)(=O)C.[Cl-].[NH4+].C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C... | 1 |
FC=1C=CC(=C(CO)C1)OC>C1(=CC=CC=C1)C.ClS(Cl)=O>ClCC1=C(C=CC(=C1)F)OC | 3 |
C(C)(=O)OC1=C(C=C(C=C1C(C)(C)C)OCC=C)C(C)(C)C>CN(C1=CC=CC=C1)C>C(C)(=O)OC1=C(C(=C(C=C1C(C)(C)C)O)CC=C)C(C)(C)C | 3 |
C(C)(C)(C)OC(NC1CC2SCC(N2C1=O)C#N)=O>>NC1CC2SCC(N2C1=O)C#N | 5 |
C1=2C(=O)OC(NC1=CC=CC2)=O.CS(=O)CCO>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.N(=NC(=O)OC(C)C)C(=O)OC(C)C>CSCCN1C(OC(C2=C1C=CC=C2)=O)=O | 3 |
[C:1]([NH:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([Br:11])[N:6]=1)(=[O:3])[CH3:2].C(O)(=[O:14])C.C(OO)(=O)C>O>[C:1]([NH:4][C:5]1[CH:10]=[CH:9][CH:8]=[C:7]([Br:11])[N+:6]=1[O-:14])(=[O:3])[CH3:2] | 1 |
CI.S1C=CC2=C1C(=CC(=C2)O)O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>COC=1C=C(C2=C(C=CS2)C1)OC | 3 |
[CH3:1][O:2][C:3]1[CH:28]=[CH:27][C:6]2[C:7]([C:20]#[C:21][CH2:22][CH2:23][CH2:24][CH2:25][OH:26])=[C:8]([C:12]3[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][CH:13]=3)[CH2:9][CH2:10][CH2:11][C:5]=2[CH:4]=1>[Pd].O1CCCC1.C(OCC)(=O)C>[CH3:1][O:2][C:3]1[CH:28]=[CH:27][C:6]2[C:7]([CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2... | 2 |
[N+:1]([C:4]1[CH:15]=[CH:14][C:7]([CH2:8][C@@H:9]([C:11]([OH:13])=[O:12])[NH2:10])=[CH:6][CH:5]=1)([O-:3])=[O:2].[O:16]([CH2:23][C:24](Cl)=[O:25])[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.C([O-])([O-])=O.[Na+].[Na+].Cl>[OH-].[Na+].O.C(OCC)C>[O:16]([CH2:23][C:24]([NH:10][C@H:9]([C:11]([OH:13])=[O:12])[CH2:8][C:7]1[... | 1 |
C(C)C1=C(OC2=C1C=C(C=C2)OC)C(=O)O>ClCCl.B(Br)(Br)Br>C(=O)(O)C=1OC2=C(C1)C=C(C=C2)O | 3 |
[C:1]1([C:7]2[C:8]3[CH:19]=[C:18]([C:20]([OH:22])=[O:21])[C:17]4[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=4)[C:9]=3[O:10][CH:11]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[N+:23]([O-:28])([N+]([O-])=O)=[O:24]>C(Cl)(Cl)Cl>[N+:23]([C:11]1[O:10][C:9]2[C:12]3[C:17]([C:18]([C:20]([OH:22])=[O:21])=[CH:19][C:8]=2[C:7]=1[C:1]1[CH:2]=[C... | 1 |
[CH2:1]([O:3][C:4]([C@@:6]1([NH:11][C:12]([C@@H:14]2[CH2:18][C@@H:17]([O:19][C:20]3[C:29]4[C:24](=[C:25]([CH3:32])[C:26]([O:30][CH3:31])=[CH:27][CH:28]=4)[N:23]=[C:22]([C:33]4[S:34][CH:35]=[C:36]([CH:38]([CH3:40])[CH3:39])[N:37]=4)[CH:21]=3)[CH2:16][C@H:15]2[C:41]([O:43]C)=[O:42])=[O:13])[CH2:8][C@H:7]1[CH:9]=[CH2:10])... | 2 |
BrCC#N.CC1NC(CCC1)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>CC1N(C(CCC1)C)CC#N | 3 |
C([C@@H](O)C)(=O)OC.C(C)(C)C1OC2=C(N(C1=S)CC(=O)O)C=CC=C2C(C)C>O.C(Cl)(Cl)(Cl)[H].C1(=CC=NC=C1)N(C)C>COC([C@H](C)OC(CN1C([C@@H](OC2=C1C=CC=C2C(C)C)C(C)C)=S)=O)=O | 3 |
S(=O)(=O)(O)O.[NH2:6][C:7]1[CH:15]=[CH:14][C:10]([C:11]([OH:13])=[O:12])=[C:9]([F:16])[CH:8]=1.[CH3:17]O>>[NH2:6][C:7]1[CH:15]=[CH:14][C:10]([C:11]([O:13][CH3:17])=[O:12])=[C:9]([F:16])[CH:8]=1 | 2 |
ClC=1C=C(CN2C(=CC=3N(C(C=CC32)=O)C3=CC=CC=C3)C(=O)N)C=CC1>ClCCl.c1ccncc1.C(=O)(C(F)(F)F)OC(=O)C(F)(F)F>ClC=1C=C(CN2C(=CC=3N(C(C=CC32)=O)C3=CC=CC=C3)C#N)C=CC1 | 3 |
[ClH:1].[CH2:2]([O:4][C:5]([C:7]1[CH2:8][N:9]([CH2:14][C:15]2[C:18]3[CH:19]=[C:20]([O:23][CH3:24])[CH:21]=[CH:22][C:17]=3[CH:16]=2)[CH2:10][CH2:11][C:12]=1[OH:13])=[O:6])[CH3:3]>C(O)C.[Pt]=O>[ClH:1].[CH2:2]([O:4][C:5]([C@H:7]1[C@@H:12]([OH:13])[CH2:11][CH2:10][N:9]([CH2:14][C:15]2[C:18]3[CH:19]=[C:20]([O:23][CH3:24])[C... | 1 |
ClCS(=O)(=O)Cl.FC(C1=NC2=C(N1C1=NC(=CC(=N1)N1CCOCC1)N1CCNCC1)C=CC=C2OC)F>ClCCl.CCN(CC)CC>ClCS(=O)(=O)N1CCN(CC1)C1=NC(=NC(=C1)N1CCOCC1)N1C(=NC2=C1C=CC=C2OC)C(F)F | 3 |
N[C@@H]1CC[C@H](CC1)N(C(COC1=CC=CC=C1)=O)C1=NC=C(C=C1)C=1C=NC(=NC1)OC.ClC1=NC=C(C(=N1)OC1COC1)C(F)(F)F>N(C)(C)C=O.O.C(C)(C)N(C(C)C)CC>COC1=NC=C(C=N1)C=1C=CC(=NC1)N(C(COC1=CC=CC=C1)=O)[C@@H]1CC[C@H](CC1)NC1=NC=C(C(=N1)OC1COC1)C(F)(F)F | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([N:9]=[C:10]=[S:11])[CH:5]=[CH:6][C:7]=1[Br:8].[CH2:12]([O:14][C:15]1[CH:16]=[C:17]([CH:22]=[CH:23][CH:24]=1)[C:18]([NH:20][NH2:21])=O)[CH3:13]>>[Cl:1][C:2]1[CH:3]=[C:4]([NH:9][C:10]2[S:11][C:18]([C:17]3[CH:22]=[CH:23][CH:24]=[C:15]([O:14][CH2:12][CH3:13])[CH:16]=3)=[N:20][N:21]=2)[CH:5]=[CH:6]... | 2 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([O:10][C:11](=[O:27])[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][C:18]2[CH:23]=[CH:22][C:21]([N+:24]([O-])=O)=[CH:20][CH:19]=2)=[CH:6][CH:5]=1)([O-])=O>C(OCC)(=O)C.[Pd]>[NH2:1][C:4]1[CH:9]=[CH:8][C:7]([O:10][C:11](=[O:27])[CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][O:17][C:18]2[CH:19]=[C... | 1 |
[Br:1][C:2]1[C:7]2[NH:8][C:9]3[CH:10]=[CH:11][C:12]([F:15])=[CH:13][C:14]=3[C:6]=2[C:5](=O)[NH:4][CH:3]=1.[OH-].[Na+].O=P(Cl)(Cl)[Cl:21]>>[Br:1][C:2]1[C:7]2[NH:8][C:9]3[CH:10]=[CH:11][C:12]([F:15])=[CH:13][C:14]=3[C:6]=2[C:5]([Cl:21])=[N:4][CH:3]=1 | 1 |
C(C)I.BrC=1C=C(C(=NC1)C1=CC2=NC=C(C=C2N1)C(F)(F)F)S(=O)(=O)CC>N(C)(C)C=O.C>BrC=1C=C(C(=NC1)C=1C(=C2N(C=C(C=C2N1)C(F)(F)F)CC)F)S(=O)(=O)CC | 3 |
[Cl:1][C:2]1[CH:26]=[CH:25][C:24]([Cl:27])=[CH:23][C:3]=1[O:4][C:5]1[C:10]([C:11]([NH:13][C:14]2[C:15]([N:20]([CH3:22])[CH3:21])=[N:16][CH:17]=[CH:18][CH:19]=2)=[O:12])=[CH:9][N:8]=[CH:7][CH:6]=1.[CH3:28]CCCCCC.C(OCC)(=O)C>>[Cl:1][C:2]1[CH:26]=[CH:25][C:24]([Cl:27])=[CH:23][C:3]=1[O:4][C:5]1[C:10]([C:11]([N:13]([C:14]2... | 1 |
C1(CC1)C=1OC=2C(N1)=C(C(=C(C2OC)C2=CC=CC=C2)C)C#N>C1(=CC=NC=C1)N(C)C.c1ccncc1.CN(C(C)=O)C.C(C)(=O)[O-].[Na+].FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>FC(S(=O)(=O)OC1=C(C(=C(C=2N=C(OC21)C2CC2)C#N)C)C2=CC=CC=C2)(F)F | 3 |
Br[C:2]1[CH:3]=[C:4]([C:8]([O:10][CH3:11])=[O:9])[O:5][C:6]=1[Cl:7].F[B-](F)(F)F.C([PH+](C(C)(C)C)C(C)(C)C)(C)(C)C.[Cl-].[Cl:31][C:32]1[CH:33]=[C:34]([CH:37]=[CH:38][CH:39]=1)[CH2:35][Zn+].[NH4+].[Cl-]>C1COCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2... | 2 |
C(C1=CC=CC=C1)OC(=O)N[C@@H](C(=O)OC)CNC(=O)C1=CC2=NC=CC(=C2S1)C(F)(F)F>C(C)(=O)O.Br>N[C@@H](C(=O)OC)CNC(=O)C1=CC2=NC=CC(=C2S1)C(F)(F)F | 3 |
CS(C)=O.Cl[CH2:6][C:7]1[N:16]=[C:15]([CH3:17])[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[N:8]=1.[CH3:18][N:19]1[C:27]2[N:26]=[C:25]([Br:28])[N:24]([CH2:29][C:30]#[C:31][CH3:32])[C:23]=2[C:22](=[O:33])[NH:21][C:20]1=[O:34].C(=O)([O-])[O-].[K+].[K+]>[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.CO>[CH3:17][C:15]1[C:14]2[C:9](=[CH... | 2 |
[C:1]([C:3]1[C:11]2[C:6](=[N:7][C:8]([C:26]3[CH:31]=[C:30]([F:32])[C:29]([O:33][CH3:34])=[CH:28][C:27]=3[CH2:35][C:36]([F:39])([F:38])[F:37])=[N:9][C:10]=2[NH:12][CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=2[N:20]([CH3:25])[S:21]([CH3:24])(=[O:23])=[O:22])[N:5](COCC[Si](C)(C)C)[N:4]=1)#[N:2].[NH:48]([C:50]([CH:... | 2 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)O>CC#N.C([O-])([O-])=O.[K+].[K+].BrC(C)Br>C(C1=CC=CC=C1)OC1=CC=C(OCCBr)C=C1 | 3 |
ClC1=C(C(=CC(=C1)OC(F)(F)F)Cl)NC(=O)NC=1SC(=CC1C(=O)OC(C)(C)C)C1=CC=C(C=C1)OC(F)(F)F>C(Cl)(Cl)(Cl)[H].C(=O)(C(F)(F)F)O>ClC1=C(C(=CC(=C1)OC(F)(F)F)Cl)NC(=O)NC=1SC(=CC1C(=O)O)C1=CC=C(C=C1)OC(F)(F)F | 3 |
C(C1=CC=CC=C1)O[C@H]1CN(CCC1)C(=O)OC(C)(C)C>ClCCl.Cl>C1(CCCCC1)CO[C@H]1CNCCC1 | 3 |
[CH2:1]([C@@H:5]1[NH:10][CH2:9][C@H:8]([CH2:11][CH:12]([CH3:14])[CH3:13])[NH:7][C:6]1=[O:15])[CH:2]([CH3:4])[CH3:3].Br[CH2:17][C:18]1[CH:23]=[CH:22][C:21]([F:24])=[C:20]([C:25]([F:28])([F:27])[F:26])[CH:19]=1.FC1C=CC(CN2C[C@H](CC(C)C)NC(=O)[C@@H]2CC(C)C)=C(C(F)(F)F)C=1>>[F:24][C:21]1[CH:22]=[CH:23][C:18]([CH2:17][N:10]... | 2 |
N1CCCCC1.[C:7]1([CH3:15])[CH:12]=[CH:11][C:10]([CH:13]=[O:14])=[CH:9][CH:8]=1.C(O)(=O)[CH2:17][C:18]([OH:20])=[O:19].C(=O)=O>N1C=CC=CC=1>[CH:13]([C:10]1[CH:11]=[CH:12][C:7]([CH:15]=[CH:17][C:18]([OH:20])=[O:19])=[CH:8][CH:9]=1)=[O:14] | 1 |
N1C(=NC=C1)C=O.FC1=C(C#N)C=CC(=C1)[N+](=O)[O-]>>C(=O)C=1N(C=CN1)C1=C(C#N)C=CC(=C1)[N+](=O)[O-] | 5 |
BrC1=C(C(=CC=C1)Br)C=1NC2=C(N1)C1=C(C3=C2SC=C3)C=CS1>>N1C(=NC2=C1C1=C(C3=C2SC=C3)C=CS1)C1=C(C#N)C=CC=C1C#N | 5 |
Cl.C(C1=CC=NC=C1)(=N)N.C1(CCCC1)N1N=C(C(=C1N)C(=O)OC)SC>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].C(C)(=O)O>C1(CCCC1)N1NC(=C2C1=NC(=NC2=O)C2=CC=NC=C2)SC | 3 |
[CH2:1]([C:3]1[C:12]2[O:11][CH:10]([C:13]([F:16])([F:15])[F:14])[C:9]([C:17]([OH:19])=[O:18])=[CH:8][C:7]=2[CH:6]=[CH:5][CH:4]=1)[CH3:2].S(Cl)([Cl:23])(=O)=O>COP(OC)(OC)=O.O>[Cl:23][C:5]1[CH:4]=[C:3]([CH2:1][CH3:2])[C:12]2[O:11][CH:10]([C:13]([F:14])([F:15])[F:16])[C:9]([C:17]([OH:19])=[O:18])=[CH:8][C:7]=2[CH:6]=1 | 1 |
[CH3:1][CH:2]1[CH2:7][N:6]([CH2:8][C:9]2[CH:14]=[CH:13][C:12]([C:15](=[O:39])[NH:16][C@H:17]3[C@H:22]4[C@@H:18]3[O:19][C:20]3[CH:26]=[CH:25][C:24]([O:27][C:28]5[C:37]6[CH2:36][CH2:35][C:34](=[O:38])[NH:33][C:32]=6[N:31]=[CH:30][CH:29]=5)=[CH:23][C:21]=34)=[CH:11][C:10]=2[C:40]([F:43])([F:42])[F:41])[CH2:5][CH:4]([CH3:4... | 2 |
N([O-])=O.[Na+].[CH3:5][C:6]1[CH:17]=[CH:16][C:9]2[N:10]=[C:11](N)[N:12]=[N+:13]([O-:14])[C:8]=2[CH:7]=1.CN(C)C1C=CC=CC=1.O=P(Cl)(Cl)[Cl:29]>O.Cl>[Cl:29][C:11]1[N:12]=[N+:13]([O-:14])[C:8]2[CH:7]=[C:6]([CH3:5])[CH:17]=[CH:16][C:9]=2[N:10]=1 | 2 |
ClC(=O)OC.C1(CCCCC1)OCC1NCCC(C1)C(=O)OC>>C1(CCCCC1)OCC1N(CCC(C1)C(=O)OC)C(=O)OC | 5 |
OC1(CCNCC1)C1=CC=CC=C1.BrCCCNC(OCC1=CC=CC=C1)=O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>C(C1=CC=CC=C1)OC(=O)NCCCN1CCC(CC1)(C1=CC=CC=C1)O | 3 |
[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][C:2]=1[OH:11].[CH3:12][C:13](OC(C)=O)=[O:14].P(O)(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)=O>>[C:13]([O:11][C:2]1[CH:3]=[CH:4][C:5]2[C:10](=[CH:9][CH:8]=[CH:7][CH:6]=2)[CH:1]=1)(=[O:14])[CH3:12] | 2 |
ClCC1=NC=CC(=C1)C>O.CS(=O)C.[C-]#N.[K+]>C(#N)CC1=NC=CC(=C1)C | 3 |
COC(CCCCCCC\C=C/C\C=C/CCCCC)=O>>CCCCC\C=C/C\C=C/CCCCCCCC(CCCCCCC\C=C/C\C=C/CCCCC)=O | 5 |
C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.CCCCCCCC(CCCCCCC)O>O.c1cnc[nH]1.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>C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC(CCCCCCC)CCCCCCC | 3 |
FC1=CC=C(C=C1)B(O)O.FC=1C=C2C(=CNC2=C(C1)F)CCCO>>FC=1C=C2C(=C(NC2=C(C1)F)C1=CC=C(C=C1)F)CCCO | 5 |
NC1=NC=CC(=C1Cl)SC=1N=C(C(=NC1C)N1CCC2(CC1)[C@@H](C1=CC=CC=C1C2)N[S@](=O)C(C)(C)C)CO>CO[H].Cl.O1CCOCC1>N[C@@H]1C2=CC=CC=C2CC12CCN(CC2)C=2C(=NC(=C(N2)C)SC2=C(C(=NC=C2)N)Cl)CO | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8]([C:10]1C=CC=CC=1N)=O.Cl.[NH2:18][OH:19]>>[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1/[C:8](=[N:18]/[OH:19])/[CH3:10] | 2 |
C(C)OC(C(COC(C)(C)C)O)=O>C1(=NC(=CC=C1)C)C.ClCCl.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>C(C)OC(C(COC(C)(C)C)OS(=O)(=O)C(F)(F)F)=O | 3 |
C1(=CC=CC=C1)CON1[C@@H]2CC[C@H](N(C1=O)C2)C(=O)O.N(N)C(=S)N1CCN(CC1)C(=O)OC(C)(C)C>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>C(C1=CC=CC=C1)ON1[C@@H]2CC[C@H](N(C1=O)C2)C(=O)NNC(=S)N2CCN(CC2)C(=O)OC(C)(C)C | 3 |
NC=1C=C(OC=2C=C(C(=O)NC)C=CC2)C=CC1N.ClC1=C(CN2CCN(CC2)C)C=C(C=C1)N=C=S>CC#N.CCN=C=NCCCN(C)C>ClC1=C(C=C(C=C1)NC1=NC2=C(N1)C=CC(=C2)OC=2C=C(C(=O)NC)C=CC2)CN2CCN(CC2)C | 3 |
[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[C:14]([C:15]([O:17][CH2:18][CH3:19])=[O:16])=[C:13]([CH3:20])[N:12]([C:21]3[CH:26]=[CH:25][CH:24]=[C:23]([C:27]([F:30])([F:29])[F:28])[CH:22]=3)[C:11](=[S:31])[NH:10]2)=[C:5]([CH3:32])[CH:4]=1)#[N:2].IC.[C:35](=O)([O-])[O-].[K+].[K+]>CC(C)=O>[C:1]([C:3]1[CH:8]=[CH:7][C:6]([CH:9]2[... | 1 |
C1(=CC=CC=C1)COC1=C2C=NNC2=CC=C1.FC=1C=C(C=C(C1OCC1=CC=CC=C1)F)B(O)O>ClCCl.c1ccncc1.C(C)(=O)[O-].[Cu+2].C(C)(=O)[O-]>FC=1C=C(C=C(C1OCC1=CC=CC=C1)F)N1N=CC2=C(C=CC=C12)OCC1=CC=CC=C1 | 3 |
[CH3:1][S:2]([C:5]1[CH:6]=[CH:7][C:8]([O:11][C:12]2[CH:13]=[C:14]3[C:18](=[C:19]([O:21][CH:22]4[CH2:27][CH2:26][O:25][CH2:24][CH2:23]4)[CH:20]=2)[NH:17][C:16]([C:28]2[S:29][CH:30]([CH2:33][C:34]([OH:36])=O)[CH2:31][N:32]=2)=[CH:15]3)=[N:9][CH:10]=1)(=[O:4])=[O:3].[N:37]1(O)[C:41]2C=CC=CC=2N=N1.Cl.CN(C)CCCN=C=NCC.Cl.CN.... | 1 |
[CH3:1][C:2]1[N:7]=[C:6]([CH2:8][NH:9][C:10](=[O:16])[O:11][C:12]([CH3:15])([CH3:14])[CH3:13])[CH:5]=[CH:4][CH:3]=1.[H][H]>CO>[CH3:1][CH:2]1[NH:7][CH:6]([CH2:8][NH:9][C:10](=[O:16])[O:11][C:12]([CH3:15])([CH3:14])[CH3:13])[CH2:5][CH2:4][CH2:3]1 | 1 |
[CH3:1][C:2]1[CH:3]=[C:4]([NH2:8])[CH:5]=[N:6][CH:7]=1.C(=O)([O-])[O-].[Cs+].[Cs+].CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.Cl[C:58]1[N:63]=[C:62]([NH:64][C@H:65]2[CH2:70][CH2:69][CH2:68][CH2:67][C@H:66]2[NH:71][C:72](=[O:78])[O:73][C:74]([CH3:77])([CH3:76])[CH3:75])[C:61](... | 1 |
[CH2:1]([O:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[CH:15]=[CH:14][C:13](Br)=[CH:12][CH:11]=2)=[C:6]([F:17])[C:5]=1[F:18])[CH3:2].C([Li])CCC.[B:24](OC)([O:27]C)[O:25]C.Cl>C(OCC)(=O)C.C1COCC1.CCCCCC>[CH2:1]([O:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[CH:15]=[CH:14][C:13]([B:24]([OH:27])[OH:25])=[CH:12][CH:11]=2)=[C:6]([F:17])[C:5]=... | 1 |
NCCCCN.C(C(=C)C)(=O)OC(C(=C)C)=O.Cl.Cl.NCCCCN>O.CO[H].Cl.CC(=O)C>OC1=C(N(C=CC1=O)CC(CC)NC(C(=C)C)=O)C | 3 |
[C:1]12([CH2:12][C:11](=[O:13])[O:10][C:8](=[O:9])[CH2:7]1)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]2.[CH:14]1([NH2:20])[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1.Cl>ClCCl.O>[CH:14]1([NH:20][C:11]([CH2:12][C:1]2([CH2:7][C:8]([OH:10])=[O:9])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6]2)=[O:13])[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]1 | 1 |
ClC1=C(C(=CC=C1)Cl)N=C=S.FC1=CC(=C(C=C1)N)N>C(C)(=O)OCC>NC1=C(C=C(C=C1)F)NC(=S)NC1=C(C=CC=C1Cl)Cl | 3 |
Cl[CH2:2][C:3]([N:5]1[CH2:10][CH2:9][S:8][C:7]2[CH:11]=[C:12]([N+:15]([O-:17])=[O:16])[CH:13]=[CH:14][C:6]1=2)=[O:4].[NH:18]1[CH2:22][CH2:21][CH2:20][C@H:19]1[C:23]([O:25][C:26]([CH3:29])([CH3:28])[CH3:27])=[O:24]>C1COCC1.CCOC(C)=O.C(=O)(O)[O-].[Na+]>[C:26]([O:25][C:23]([C@@H:19]1[CH2:20][CH2:21][CH2:22][N:18]1[CH2:2][... | 1 |
[C:1]1([SH:7])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[K].[O-]CCCC.C(Cl)[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH3:20]>CN(C)C=O>[C:1]1([S:7][C:15]2[CH:16]=[CH:17][CH:18]=[CH:19][CH:20]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
NO.COC1=CC=C(CN2C[C@@H](OC3=C(C2)C=CC(=C3)C(=O)OC)C)C=C1>C1CCCO1.CO[H].[OH-].[Na+]>ONC(=O)C1=CC2=C(CN(C[C@@H](O2)C)CC2=CC=C(C=C2)OC)C=C1 | 3 |
COC=1C=C2C(=NC=NC2=CC1OC)SC=1C=C(N)C=CC1.C(C)(C)(C)C1=NN(C(=C1)NC(OC1=CC=CC=C1)=O)C=1C=NC=C(C1)F>C1CCCO1.C1(=CC=NC=C1)N(C)C>C(C)(C)(C)C1=NN(C(=C1)NC(=O)NC1=CC(=CC=C1)SC1=NC=NC2=CC(=C(C=C12)OC)OC)C=1C=NC=C(C1)F | 3 |
Cl.N[C@H](C(=O)OC)CCCNC(=O)OC(C)(C)C.C1(=CC=CC=C1)C(C1=CC=C(S1)C(=O)O)C1=CC=CC=C1>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>C(C)(C)(C)OC(=O)NCCC[C@@H](C(=O)OC)NC(=O)C=1SC(=CC1)C(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
FC1=C(C(=CC=C1)F)C=1OC(=C(N1)C(=O)OCC)NC1=CC=CC=C1>>FC1=C(C(=CC=C1)F)C=1OC(=C(N1)C(=O)O)NC1=CC=CC=C1 | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([CH:8]=O)[CH:5]=[C:4]([Cl:10])[N:3]=1.[C:11]([CH:16]=P(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)([O:13][CH2:14][CH3:15])=[O:12]>ClCCl>[CH2:14]([O:13][C:11](=[O:12])[CH:16]=[CH:8][C:6]1[CH:7]=[C:2]([Cl:1])[N:3]=[C:4]([Cl:10])[CH:5]=1)[CH3:15] | 1 |
[NH2:1][C@@H:2]1[CH2:11][C@@H:10]2[C@:5]([CH3:14])([CH2:6][CH2:7][CH2:8][C:9]2([CH3:13])[CH3:12])[C@@H:4]([C:15]([C:17]2[CH:18]=[C:19]([OH:24])[CH:20]=[C:21]([OH:23])[CH:22]=2)=[O:16])[C@@H:3]1[CH3:25].[CH3:26][N:27]=[C:28]=[S:29]>C1COCC1>[OH:24][C:19]1[CH:18]=[C:17]([C:15]([C@@H:4]2[C@:5]3([CH3:14])[C@H:10]([C:9]([CH3... | 2 |
C(C)(C)(C)[Si](OC(CCC1CCC(N1)=O)CC1=CC=CC=C1)(C)C.COC(C1=CC=C(C=C1)CCCBr)=O>N(C)(C)C=O.C[Si](C)(C)[N-][Si](C)(C)C.[Na+]>COC(C1=CC=C(C=C1)CCCN1C(CCC1=O)CCC(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C)=O | 3 |
[F:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.[C:10]([CH2:15][CH:16]=P(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)([O:12][CH2:13][CH3:14])=[O:11]>C1(C)C=CC=CC=1>[F:1][C:2]1[CH:9]=[CH:8][C:5](/[CH:6]=[C:15](\[CH3:16])/[C:10]([O:12][CH2:13][CH3:14])=[O:11])=[CH:4][CH:3]=1 | 1 |
[C:1]1([NH:7][C:8](=[O:12])[C:9]([CH3:11])=[CH2:10])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.P(Cl)(Cl)(Cl)(Cl)Cl.[C:19]1(O)[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.[H-].[Na+]>C1(C)C=CC=CC=1.CN(C=O)C.O>[CH3:10][C:9](=[CH2:11])[C:8](=[N:7][C:1]1[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1)[O:12][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20... | 1 |
CC=1C=NN(C1)C1OCCCC1>C1CCCO1.C(CCC)[Li].CCCCCC.C(CCC)[Sn](CCCC)(CCCC)Cl>CC=1C=NN(C1[Sn](CCCC)(CCCC)CCCC)C1OCCCC1 | 3 |
[CH3:1][N:2]([CH:10]1[CH2:14][CH2:13][N:12]([C:15]([C:17]2[CH:18]=[C:19]3[C:23](=[CH:24][CH:25]=2)[NH:22][C:21]([C:26]2[C:35](=[O:36])[NH:34][C:33]4[C:28](=[CH:29][CH:30]=[CH:31][CH:32]=4)[N:27]=2)=[C:20]3[N+:37]([O-:39])=[O:38])=[O:16])[CH2:11]1)C(=O)OC(C)(C)C.C(O)(C(F)(F)F)=O.C([O-])(O)=O.[Na+]>C(Cl)Cl>[CH3:1][NH:2][... | 2 |
CC(C(=O)OCC)C(=O)C>>[N+](=[N-])=C(C(=O)OCC)C | 5 |
C(C)(C)(C)N=C=O.ClC1=C(C(=CC=C1F)Cl)[C@@H](C)OC=1C2=C(C=NC1N)C(=CO2)C=2CCNCC2>>NC1=C(C2=C(C=N1)C(=CO2)C=2CCN(CC2)C(=O)NC(C)(C)C)O[C@H](C)C2=C(C(=CC=C2Cl)F)Cl | 5 |
C[O:2][C:3](=[O:19])[CH:4]([O:7][C:8]1[CH:9]=[C:10]2[C:15](=[CH:16][CH:17]=1)[N:14]=[CH:13][C:12]([Br:18])=[CH:11]2)[S:5][CH3:6].[OH-].[Na+].Cl>C(O)C.O>[Br:18][C:12]1[CH:13]=[N:14][C:15]2[C:10]([CH:11]=1)=[CH:9][C:8]([O:7][CH:4]([S:5][CH3:6])[C:3]([OH:19])=[O:2])=[CH:17][CH:16]=2 | 1 |
[Br-].C[Mg+].ClC1=C(C=C(C(=C1)S(NC=1N=CSC1)(=O)=O)F)N([C@@H]1CN(CC1)CC=1C=C(C(=O)OC)C=CC1)C>CC#N.O.C1CCCO1.C(C)(=O)OCC.[Cl-].[NH4+].C(=O)O>C(=O)O.ClC=1C(=CC(=C(C1)S(=O)(=O)NC=1N=CSC1)F)N(C)[C@@H]1CN(CC1)CC1=CC(=CC=C1)C(C)(C)O | 3 |
C(C1=CC=CC=C1)S(=O)(=O)NC(=O)C1CCN(CC1)C1=NC(=C(C(=O)OCC)C=C1OCCCC(=O)OC)C>C1CCCO1.[OH-].[Na+]>C(C1=CC=CC=C1)S(=O)(=O)NC(=O)C1CCN(CC1)C1=NC(=C(C=C1OCCCC(=O)O)C(=O)OCC)C | 3 |
ClC=1C=C(CN2C(=C(C=C2C(F)(F)F)C2=CC=C(C=C2)Cl)C(=O)OCC)C=CC1>O.CCO[H].O[Li].O>ClC=1C=C(CN2C(=C(C=C2C(F)(F)F)C2=CC=C(C=C2)Cl)C(=O)O)C=CC1 | 3 |
[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7]([F:12])=[CH:8][C:9]=2Br)[CH:4]=[CH:3]1.C([Li])(C)(C)C.[C:18](OC)(=[O:23])[C:19]([O:21][CH3:22])=[O:20]>C1COCC1>[CH3:22][O:21][C:19](=[O:20])[C:18]([C:9]1[CH:8]=[C:7]([F:12])[CH:6]=[C:5]2[C:10]=1[N:2]([CH3:1])[CH:3]=[CH:4]2)=[O:23] | 1 |
CS(=O)(=O)Cl.FC(C(C)(O)C1=CC=C(C=C1)N1[C@H](CN(CC1)S(=O)(=O)C=1SC=CC1)CNC1=CC=CC=C1)(F)F>C1(=CC=NC=C1)N(C)C.ClCCl.C(C)(C)N(C(C)C)CC>C1(=CC=CC=C1)N(S(=O)(=O)C)C[C@@H]1N(CCN(C1)S(=O)(=O)C=1SC=CC1)C1=CC=C(C=C1)C(C(F)(F)F)(C)O | 3 |
CI.C(C1=CC=CC=C1)OC=1C(=NN2C1C(NCC2)=O)C(=O)OC>>C(C1=CC=CC=C1)OC=1C(=NN2C1C(N(CC2)C)=O)C(=O)OC | 5 |
CC(C#N)(O)C.ClC=1C=C(C=C(C1)Cl)\C(=C/C(=O)C1=CC(=C(C(=O)NCC(NCC(F)(F)F)=O)C=C1)C)\C(F)(F)F>>C(#N)[C@](CC(=O)C1=CC(=C(C(=O)NCC(NCC(F)(F)F)=O)C=C1)C)(C(F)(F)F)C1=CC(=CC(=C1)Cl)Cl | 5 |
CC(CN1C=NC=2C(=NC=3C=CC=NC3C21)N)C>O=S(=O)(O)C.O.CC(C)O>O.CS(=O)(=O)O.CC(CN1C=NC=2C(=NC=3C=CC=NC3C21)N)C | 3 |
Cl.NC(C(=O)O)CC(F)(F)F>>NC(CO)CC(F)(F)F | 5 |
CN1CCN(CC1)C1=NC=C(C(=O)N)C(=C1)C1=C(C=CC=C1)C>CO[H].[OH-].[Na+].Cl[O-].[Na+]>CN1CCN(CC1)C1=CC(=C(C=N1)N)C1=C(C=CC=C1)C | 3 |
[N+](=O)([O-])C=1C=CC(=C(C(=O)OC)C1)Br.C1(=CC=CC=C1)COC1=C(C=CC=C1)B(O)O>>C(C1=CC=CC=C1)OC1=C(C=CC=C1)C1=C(C(=O)OC)C=C(C=C1)[N+](=O)[O-] | 5 |
[CH2:1]([O:8][C:9]1[CH:21]=[CH:20][C:12]([CH2:13][C:14]2[O:15][C:16]([CH3:19])=[CH:17][N:18]=2)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Li+].CC([N-]C(C)C)C.Br[CH2:31][C:32]([O:34][CH2:35][CH3:36])=[O:33].O>C1COCC1>[CH2:1]([O:8][C:9]1[CH:21]=[CH:20][C:12]([CH:13]([C:14]2[O:15][C:16]([CH3:19])=[CH:17][... | 1 |
BrC1=C(C=O)C=CC=C1>>BrC1=C(C=O)C=C(C=C1)[N+](=O)[O-] | 5 |
CI.ClC1=C(C=C(C=C1)NC(C1=CC(=C(C=C1)CS(=O)(=O)C)O)=O)C1=NC=CC=C1>>ClC1=C(C=C(C=C1)NC(C1=CC(=C(C=C1)CS(=O)(=O)C)OC)=O)C1=NC=CC=C1 | 3 |
CNCCO.C1(=CC=CC=C1)OC(NC1=NC=CC(=C1)OC=1C=NC(=CC1)NC(=O)C=1C(N(N(C1C)C)C1=CC=CC=C1)=O)=O>CN1C(CCC1)=O>OCCN(C(NC1=NC=CC(=C1)OC=1C=CC(=NC1)NC(=O)C=1C(N(N(C1C)C)C1=CC=CC=C1)=O)=O)C | 3 |
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