smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrCC(=O)N(C)C.CN1N=NC2=C1C=CC(=C2C)C(CC(=O)O)C2=CC(=C(C=C2)C)CN2S(C1=C(N(CC2)C)C=CC=C1)(=O)=O>CC(=O)C>CN1N=NC2=C1C=CC(=C2C)C(CC(=O)OCC(=O)N(C)C)C2=CC(=C(C=C2)C)CN2S(C1=C(N(CC2)C)C=CC=C1)(=O)=O | 3 |
[Cl:1][C:2]1[CH:13]=[CH:12][C:5](/[CH:6]=[CH:7]/[C:8]([O:10][CH3:11])=[O:9])=[C:4]([NH:14]S(C2C=CC=CC=2)(=O)=O)[CH:3]=1.Br[CH2:25][C:26]([C:28]1[CH:33]=[C:32]([CH2:34][CH3:35])[CH:31]=[CH:30][N:29]=1)=[O:27].C(=O)([O-])[O-].[K+].[K+].N12CCCN=C1CCCCC2>CC(C)=O>[CH3:11][O:10][C:8](=[O:9])[CH2:7][C:6]1[C:5]2[C:4](=[CH:3][C:2]([Cl:1])=[CH:13][CH:12]=2)[NH:14][C:25]=1[C:26]([C:28]1[CH:33]=[C:32]([CH2:34][CH3:35])[CH:31]=[CH:30][N:29]=1)=[O:27] | 1 |
BrC(C(=O)OC)CC.BrC=1C=C2C=C(C=NC2=CC1)O>>BrC=1C=C2C=C(C=NC2=CC1)OC(C(=O)OC)CC | 5 |
OC1=NC=NC(=C1)C(F)(F)F>CC#N.IN1C(CCC1=O)=O>IC1=C(N=CNC1=O)C(F)(F)F | 3 |
[Cl:1][C:2]1[C:15]2[C:6](=[C:7]([CH:17]=O)[C:8]3[C:13]([CH:14]=2)=[C:12]([Cl:16])[CH:11]=[CH:10][CH:9]=3)[CH:5]=[CH:4][CH:3]=1.[NH2:19][C:20]([CH3:25])([CH2:23][OH:24])[CH2:21][OH:22]>>[ClH:1].[Cl:1][C:2]1[C:15]2[C:6](=[C:7]([CH2:17][NH:19][C:20]([CH3:25])([CH2:23][OH:24])[CH2:21][OH:22])[C:8]3[C:13]([CH:14]=2)=[C:12]([Cl:16])[CH:11]=[CH:10][CH:9]=3)[CH:5]=[CH:4][CH:3]=1 | 1 |
[C:1]12([CH2:11][NH:12][C:13]([C:15]3[N:20]4[CH:21]=[C:22]([CH2:24][CH2:25]OS(C)(=O)=O)[N:23]=[C:19]4[CH:18]=[CH:17][CH:16]=3)=[O:14])[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.[OH:31][CH:32]1[CH2:37][CH2:36][NH:35][CH2:34][CH2:33]1.C([O-])([O-])=O.[Cs+].[Cs+]>C(#N)C>[C:1]12([CH2:11][NH:12][C:13]([C:15]3[N:20]4[CH:21]=[C:22]([CH2:24][CH2:25][N:35]5[CH2:36][CH2:37][CH:32]([OH:31])[CH2:33][CH2:34]5)[N:23]=[C:19]4[CH:18]=[CH:17][CH:16]=3)=[O:14])[CH2:8][CH:7]3[CH2:6][CH:5]([CH2:4][CH:3]([CH2:9]3)[CH2:2]1)[CH2:10]2 | 2 |
BrC1=C2C=NNC2=CC=C1C(C)C>C(C)OCC.C(C)(C)(C)[Li].B(OCCCC)(OCCCC)OCCCC>C(C)(C)C1=C(C=2C=NNC2C=C1)B(O)O | 3 |
N[C:2]1[CH:24]=[CH:23][C:5]([CH2:6][N:7]2[C:16](=[O:17])[C:15]3=[CH:18][CH:19]=[C:20]([OH:21])[C:13]4[C:14]3=[C:9]([CH:10]=[CH:11][N:12]=4)[C:8]2=[O:22])=[CH:4][CH:3]=1.[B-](F)(F)(F)[F:26].N#[O+]>C(#N)C>[F:26][C:2]1[CH:24]=[CH:23][C:5]([CH2:6][N:7]2[C:16](=[O:17])[C:15]3=[CH:18][CH:19]=[C:20]([OH:21])[C:13]4[C:14]3=[C:9]([CH:10]=[CH:11][N:12]=4)[C:8]2=[O:22])=[CH:4][CH:3]=1 | 2 |
[CH3:1][O:2][C:3]([C:5]1[S:6][C:7]([C:11]#[C:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[CH:8][C:9]=1[NH2:10])=[O:4].[O:17]1[CH2:22][CH2:21][C:20](=O)[CH2:19][CH2:18]1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>C1(C)C=CC=CC=1>[CH3:1][O:2][C:3]([C:5]1[S:6][C:7]([C:11]#[C:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[CH:8][C:9]=1[NH:10][CH:20]1[CH2:21][CH2:22][O:17][CH2:18][CH2:19]1)=[O:4] | 2 |
FC=1C=C(C=CC1[N+](=O)[O-])C.BrC=1C=C(C(C(=O)OC)=CC1)O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC1=CC(=C(C(=O)OC)C=C1)OC1=C(C=CC(=C1)C)[N+](=O)[O-] | 3 |
FC1=C(C=CC=C1)N1N=CC2=C(C=CC=C12)N1C(N(CC1)CC(=O)O)=O.Cl.F[C@H]1CNCCC1>>FC1=C(C=CC=C1)N1N=CC2=C(C=CC=C12)N1C(N(CC1)CC(=O)N1C[C@@H](CCC1)F)=O | 5 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13]([O:15]CC)=[O:14])[C:7](=[O:18])[C:6](=[O:19])[NH:5]2.[OH-].[Na+].Cl>>[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]([CH2:12][C:13]([OH:15])=[O:14])[C:7](=[O:18])[C:6](=[O:19])[NH:5]2 | 1 |
N1N=NC=C1.C(=O)(OC(C)(C)C)N(C1=CC=CC(=N1)Br)C(=O)OC(C)(C)C>[OH-].[K+].[Cu]>N=1N(N=CC1)C1=CC=CC(=N1)N.N1(NNC=C1)C1=CC=CC(=N1)N | 3 |
FC=1C=C(C=C(C1)[N+](=O)[O-])N1CCN(CC1)C(=O)OC(C)(C)C>O.CO[H].[HH].[Pd]>NC=1C=C(C=C(C1)F)N1CCN(CC1)C(=O)OC(C)(C)C | 3 |
COC1=CC=C(C=C1)S(=O)(=O)N1CCNCC1.BrC(C)C1=NC2=CC=CC=C2C(N1)=O>CC#N>COC1=CC=C(C=C1)S(=O)(=O)N1CCN(CC1)C(C)C1=NC2=CC=CC=C2C(N1)=O | 3 |
[F:1][C:2]([F:20])([F:19])[C:3]1[CH:4]=[C:5]([C:9]2[CH:18]=[N:17][C:12]3[O:13][CH2:14][CH2:15][NH:16][C:11]=3[CH:10]=2)[CH:6]=[CH:7][CH:8]=1.[Br:21][C:22]1[CH:23]=[C:24]([CH:28]=[C:29]([Br:33])[C:30]=1[O:31][CH3:32])[C:25](Cl)=[O:26].C(N(CC)CC)C>ClCCl>[Br:21][C:22]1[CH:23]=[C:24]([C:25]([N:16]2[CH2:15][CH2:14][O:13][C:12]3[N:17]=[CH:18][C:9]([C:5]4[CH:6]=[CH:7][CH:8]=[C:3]([C:2]([F:19])([F:1])[F:20])[CH:4]=4)=[CH:10][C:11]2=3)=[O:26])[CH:28]=[C:29]([Br:33])[C:30]=1[O:31][CH3:32] | 1 |
[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH3:8])[C:3]=1[N:9]=[C:10]1[CH2:15][CH2:14][N:13]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[CH2:12][CH2:11]1.[H][H]>[Pt](=O)=O.CO>[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH3:8])[C:3]=1[NH:9][CH:10]1[CH2:15][CH2:14][N:13]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[CH2:12][CH2:11]1 | 1 |
Br[C:2]1[C:3]([CH:10]2[CH2:12][CH2:11]2)=[N:4][NH:5][C:6]=1[CH:7]1[CH2:9][CH2:8]1.[CH:13]1([C:16]2[NH:20][C:19]3[CH:21]=[C:22]([C:37]4[C:38]([CH3:43])=[N:39][O:40][C:41]=4[CH3:42])[CH:23]=[C:24](C4C(C)=NNC=4C4C=CC=CC=4)[C:18]=3[N:17]=2)[CH2:15][CH2:14]1>>[CH:13]1([C:16]2[NH:20][C:19]3[CH:21]=[C:22]([C:37]4[C:38]([CH3:43])=[N:39][O:40][C:41]=4[CH3:42])[CH:23]=[C:24]([C:2]4[C:3]([CH:10]5[CH2:12][CH2:11]5)=[N:4][NH:5][C:6]=4[CH:7]4[CH2:9][CH2:8]4)[C:18]=3[N:17]=2)[CH2:15][CH2:14]1 | 2 |
[N+](=O)([O-])C1=CC=C(C=C1)C(C(=O)OC(C)(C)C)C>>NC1=CC=C(C=C1)C(C(=O)OC(C)(C)C)C | 5 |
C(C)(C)(C)OC(=O)N[C@H](C(=O)OC)CCC=C>>C(C)(C)(C)OC(=O)N[C@H](C(=O)O)CCC=C | 5 |
ClC1=NC=C(C(=N1)NC1=NNC(=C1)C)Cl.Cl.FC=1C=NC(=NC1)[C@H](C)N>C(C)(C)N(C(C)C)CC.C(CCC)O>ClC=1C(=NC(=NC1)N[C@@H](C)C1=NC=C(C=N1)F)NC1=NNC(=C1)C | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)CO.ClC1=C(C=NC=C1)[N+](=O)[O-]>C1CCCO1.[H-].[Na+]>[N+](=O)([O-])C=1C=NC=CC1OCC1CCN(CC1)C(=O)OC(C)(C)C | 3 |
C(#N)CCN(C=1SC=C(N1)C(=O)OC)C>[Na+].[BH4-].CCO[H].[Cl-].[Ca+2].[Cl-]>OCC=1N=C(SC1)N(CCC#N)C | 3 |
ClC=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C=1C(=C(C=CC1)CCCC(=O)OCC)C>>ClC=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C=1C(=C(C=CC1)CCCC(=O)O)C | 5 |
C1=CC2=C(C=C1C=O)OCO2.BrC1=CC2=C(C=C1)OCO2>>C1OC=2C=C(C=CC2O1)C(O)C1=CC2=C(C=C1)OCO2 | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]([F:12])([F:11])[F:10])[CH:5]=[CH:6][C:7]=1Cl.[NH2:13][C@H:14]([C:18]([O-:20])=[O:19])[CH:15]([CH3:17])[CH3:16].[K+].S1(CCCC1)(=O)=O.Cl>O>[Cl:1][C:2]1[CH:3]=[C:4]([C:9]([F:12])([F:11])[F:10])[CH:5]=[CH:6][C:7]=1[NH:13][CH:14]([CH:15]([CH3:17])[CH3:16])[C:18]([OH:20])=[O:19] | 1 |
BrC1=C2C(=C(N(C2=CC(=C1)F)CCCC(=O)OCC)C(=O)OC)SC1=CC=C(C=C1)Cl>CC(C)(C)[O-].[K+].C1CCCO1>BrC1=C2C(=C3N(C2=CC(=C1)F)CCC(C3=O)C(=O)OCC)SC3=CC=C(C=C3)Cl | 3 |
FC(C=1C=C(C=CC1)O)(F)F.FC=1C=C(C=C(C1)F)[N+](=O)[O-]>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FC=1C=C(C=C(C1)OC1=CC(=CC=C1)C(F)(F)F)[N+](=O)[O-] | 3 |
[C:1]([C:9]([OH:11])=[O:10])(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[I:12][CH:13](O)[C:14]#[CH:15].Cl.C(N=C=NCCCN(C)C)C>C(Cl)Cl.CN(C)C1C=CN=CC=1>[I:12][C:13]#[C:14][CH2:15][O:10][C:9]([C:1](=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1)=[O:11] | 1 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1[C@@H]2[C@H](C[C@H]1CO)CCC2>O.ClCCl.CCN(CC)CC.CS(=O)C.S(=O)(=O)=O.N1=CC=CC=C1>C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1[C@@H]2[C@H](C[C@H]1C=O)CCC2 | 3 |
[O:1]1[C:5]2[CH:6]=[C:7](O)[CH:8]=[CH:9][C:4]=2[CH:3]=[CH:2]1.[CH3:11][C:12]1[CH:17]=[C:16]([C:18]([F:21])([F:20])[F:19])[CH:15]=[CH:14][C:13]=1I.Cl.CN(C)CC(O)=[O:28].C(=O)([O-])[O-].[Cs+].[Cs+]>O1CCOCC1.CN(C=O)C.[Cu](I)I>[CH3:11][C:12]1[CH:17]=[C:16]([C:18]([F:21])([F:20])[F:19])[CH:15]=[CH:14][C:13]=1[O:28][C:2]1[O:1][C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[CH:3]=1 | 1 |
CCN1C=C(C(=O)C2=C1C=C(C(=C2)F)N3CCNCC3)C(=O)O.C(=O)N1CCC(CC1)CBr>N(C)(C)C=O.CCN(CC)CC>C(C)N1C=C(C(C2=CC(=C(C=C12)N1CCN(CC1)CC1CCN(CC1)C=O)F)=O)C(=O)O | 3 |
O=C1NC(CCC1C1=NN(C2=CC(=CC=C12)N(C1CCN(CC1)C(=O)OC(C)(C)C)C)C)=O>C(C)OCC.Cl.O1CCOCC1>Cl.CN1N=C(C2=CC=C(C=C12)N(C1CCNCC1)C)C1C(NC(CC1)=O)=O | 3 |
C[Si](C)(C)C=[N+]=[N-].C1(CC1)C1=CC(=NC(=N1)S(=O)(=O)C)C(=O)O>CO[H].ClCCl.C(C)(=O)O>C1(CC1)C1=CC(=NC(=N1)S(=O)(=O)C)C(=O)OC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.O1NC(C2=C1CNCC2)=O>O.C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>O=C1NOC=2CN(CCC21)C(=O)OC(C)(C)C | 3 |
C(C)OC1=CC=C(N)C=C1.O=C1CCN(CC1)[C@@H](CC#N)C>>C(C)OC1=CC=C(C=C1)NC1CCN(CC1)[C@@H](CC#N)C | 5 |
Cl.OC1CNC1.BrC1=NC=2N(C=C1)C1=C(N2)C=CC=C1>>N=1C=2N(C=CC1N1CC(C1)O)C1=C(N2)C=CC=C1 | 5 |
C(C)(C)(C)OC(=O)C1(N(CC2=CC=CC=C12)C(=O)OCC1=CC=CC=C1)C>>C(C)(C)(C)OC(=O)C1(NCC2CCCCC12)C | 5 |
ClC1=C(C(=O)OCC)C=C(C=N1)CN1C(=C(C(=C1C)C1=CC=C(C=C1)C#N)C#N)C(C)C>>ClC1=C(C=C(C=N1)CN1C(=C(C(=C1C)C1=CC=C(C=C1)C#N)C#N)C(C)C)CO | 5 |
[CH3:1][O:2][C:3]1[CH:22]=[CH:21][C:6]([CH2:7][C@@H:8]2[C:12]3=[N:13][C:14]4[CH:19]=[CH:18][CH:17]=[CH:16][C:15]=4[N:11]3[C:10](=[O:20])[NH:9]2)=[CH:5][CH:4]=1.[C:23]1([C@H:29]([NH2:31])[CH3:30])[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1.C(O)(C(F)(F)F)=O>>[NH:11]1[C:15]2[CH:16]=[CH:17][CH:18]=[CH:19][C:14]=2[N:13]=[C:12]1[C@H:8]([NH:9][C:10]([NH:31][C@@H:29]([C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)[CH3:30])=[O:20])[CH2:7][C:6]1[CH:21]=[CH:22][C:3]([O:2][CH3:1])=[CH:4][CH:5]=1 | 2 |
[F:1][C:2]1[CH:7]=[C:6]([OH:8])[CH:5]=[C:4]([F:9])[C:3]=1[C:10]1[N:15]=[C:14]([C:16]([O:18][CH3:19])=[O:17])[CH:13]=[CH:12][C:11]=1[F:20].C(=O)([O-])[O-].[K+].[K+].FC(F)(F)S(O[CH2:33][C:34]([F:37])([F:36])[F:35])(=O)=O>CN(C=O)C.C(OCC)(=O)C>[F:1][C:2]1[CH:7]=[C:6]([O:8][CH2:33][C:34]([F:37])([F:36])[F:35])[CH:5]=[C:4]([F:9])[C:3]=1[C:10]1[N:15]=[C:14]([C:16]([O:18][CH3:19])=[O:17])[CH:13]=[CH:12][C:11]=1[F:20] | 2 |
[C:1]([C:9]1[CH:14]=[C:13]([Cl:15])[CH:12]=[CH:11][C:10]=1[NH:16][C:17]([N:19]([CH3:21])[NH2:20])=[S:18])(=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1>C(O)CC>[Cl:15][C:13]1[CH:12]=[CH:11][C:10]2[NH:16][C:17](=[S:18])[N:19]([CH3:21])[N:20]=[C:1]([C:2]3[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=3)[C:9]=2[CH:14]=1 | 1 |
ClC1=NC=C(C(=N1)NC1=CC=C(C=C1)OC)N>Cl.N(=O)[O-].[Na+]>ClC=1N=CC2=C(N1)N(N=N2)C2=CC=C(C=C2)OC | 3 |
[CH3:1][C:2]1[C:3](=[O:27])[O:4][C:5]([C:10]2[O:11][C:12]3[CH:18]=[CH:17][C:16]([CH:19]=[C:20]4[C:24](=[O:25])[NH:23][C:22](=[O:26])[S:21]4)=[CH:15][C:13]=3[CH:14]=2)=[C:6]([CH3:9])[C:7]=1[OH:8].CCO.[H][H]>[Pd].O1CCOCC1>[CH3:1][C:2]1[C:3](=[O:27])[O:4][C:5]([C:10]2[O:11][C:12]3[CH:18]=[CH:17][C:16]([CH2:19][CH:20]4[C:24](=[O:25])[NH:23][C:22](=[O:26])[S:21]4)=[CH:15][C:13]=3[CH:14]=2)=[C:6]([CH3:9])[C:7]=1[OH:8] | 1 |
NC1CC(C1)=O.FC=1C=C2C=C(NC2=C(C1)F)C1=CC=C(C=C1)Cl>ClCCl.C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>ClC1=CC=C(C=C1)C=1NC2=C(C=C(C=C2C1C1CC(C1)N)F)F | 3 |
BrC=1C(=CC=C(C=O)C1)OC>c1cnc[nH]1.N.[Cu]>N1(C=NC=C1)C1=C(C=O)C=CC(=C1)OC | 3 |
C(C)(C)(C)OC(NC[C@H]1[C@@H](C1)C1=CC=C(C=C1)C1=CC=C(C=C1)Cl)=O>>Cl.ClC1=CC=C(C=C1)C1=CC=C(C=C1)[C@H]1[C@@H](C1)NC | 5 |
O1CCC(CC1)=O.[Si](C)(C)(C(C)(C)C)OCC=1N=CSC1C(F)(F)F>C1CCCO1.C(CCC)[Li].[Cl-].[NH4+]>[Si](C)(C)(C(C)(C)C)OCC=1N=C(SC1C(F)(F)F)C1(CCOCC1)O | 3 |
O[CH:2]([C:18]1[CH:23]=[CH:22][C:21]([O:24][CH3:25])=[CH:20][CH:19]=1)[CH2:3][NH:4][CH2:5][CH2:6][C:7]1[CH:12]=[CH:11][C:10]([O:13][CH3:14])=[C:9]([O:15][CH3:16])[C:8]=1[Cl:17].OS(O)(=O)=O>C(O)(C(F)(F)F)=O>[Cl:17][C:8]1[C:7]2[CH2:6][CH2:5][NH:4][CH2:3][CH:2]([C:18]3[CH:23]=[CH:22][C:21]([O:24][CH3:25])=[CH:20][CH:19]=3)[C:12]=2[CH:11]=[C:10]([O:13][CH3:14])[C:9]=1[O:15][CH3:16] | 1 |
COC1=CC=2CN(CCSC2N=C1)CC=1C=CC(=NC1)C(=O)OC>>COC1=CC=2CN(CCSC2N=C1)CC=1C=CC(=NC1)C(=O)O | 5 |
BrCC1C(C1)(F)F.N1C(C2(C3=CC=CC=C13)COC1=CC3=C(OCCO3)C=C12)=O>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>FC1(C(C1)CN1C(C2(C3=CC=CC=C13)COC1=CC3=C(OCCO3)C=C12)=O)F | 3 |
[C:1]([C:3]1[C:4]([CH3:14])=[CH:5][C:6]([C:9]([O:11]CC)=[O:10])=[N:7][CH:8]=1)#[N:2].[Li+].[OH-]>C1COCC1.CCOC(C)=O.O>[C:1]([C:3]1[C:4]([CH3:14])=[CH:5][C:6]([C:9]([OH:11])=[O:10])=[N:7][CH:8]=1)#[N:2] | 2 |
[H-].[Na+].[CH2:3]([OH:9])[C:4]1[O:8][CH2:7][CH2:6][CH:5]=1.[CH2:10](Br)[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1.O>CN(C)C=O>[CH2:10]([O:9][CH2:3][C:4]1[O:8][CH2:7][CH2:6][CH:5]=1)[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1 | 1 |
[OH:1][C@H:2]1[CH2:7][CH2:6][CH2:5][CH2:4][C@@H:3]1[NH:8][C:9](=[O:20])[C@@H:10]([OH:19])[C@@H:11]([N:16]=[N+]=[N-])[CH2:12][CH2:13][CH2:14][CH3:15]>[C].[Pd].CO>[OH:1][C@H:2]1[CH2:7][CH2:6][CH2:5][CH2:4][C@@H:3]1[NH:8][C:9](=[O:20])[C@@H:10]([OH:19])[C@@H:11]([NH2:16])[CH2:12][CH2:13][CH2:14][CH3:15] | 1 |
CC1(C=2C(OC1)=CC=1OCC3(C(NC4=CC=CC=C34)=O)C1C2)C>>CC1(C=2C(OC1)=CC=1OCC3(C(N(C4=CC=CC=C34)CC=3C=NC=CC3)=O)C1C2)C | 5 |
N1=CC(=CC=C1)CN.ClC1=CC(=NC=C1C(=O)N)Cl>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>ClC1=NC=C(C(=O)N)C(=C1)NCC=1C=NC=CC1 | 3 |
COC(=O)C1N(CC=2C=C3O[C@H](CN(C3=CC2C1)C)C1=CC=C(C=C1)OCC1=CC(=C(C=C1)Cl)Cl)C(=O)OC(C)(C)C>C1CCCO1.CO[H].[OH-].[Li+]>C(C)(C)(C)OC(=O)N1CC=2C=C3O[C@H](CN(C3=CC2CC1C(=O)O)C)C1=CC=C(C=C1)OCC1=CC(=C(C=C1)Cl)Cl | 3 |
C(C)(=O)OC(C)=O.ClC=1C=C(C=CC1)[C@H]([C@@H](C1=CC=C(C=C1)Cl)NCC1=C(C=CC=C1)O)C=C>>C(C)(=O)OC1=C(C=CC=C1)CN(C(C)=O)[C@@H]([C@H](C=C)C1=CC(=CC=C1)Cl)C1=CC=C(C=C1)Cl | 5 |
C1=CC(=CC=C1CC(=O)O[H])Cl.C1(O)=CC(O)=CC=C1>B(F)(F)F.CCOCC>ClC1=CC=C(C=C1)CC(=O)C1=C(C=C(C=C1)O)O | 3 |
CC1=NC=CC(=C1)C1=NN(C2=C1C=C1C=C(C(NC1=C2)=O)C(C)C2=CC=CC=C2)C(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2>>CC1=NC=CC(=C1)C1=NNC2=C1C=C1C=C(C(NC1=C2)=O)C(C)C2=CC=CC=C2 | 5 |
[Cl:1][C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[C:6](Cl)[CH:5]=[C:4]([CH3:12])[N:3]=1.[CH2:13]([CH:15]([NH2:18])[CH2:16][CH3:17])[CH3:14]>CS(C)=O>[Cl:1][C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[C:6]([NH:18][CH:15]([CH2:16][CH3:17])[CH2:13][CH3:14])[CH:5]=[C:4]([CH3:12])[N:3]=1 | 1 |
C1(=CC=CC=C1)N=C=O.C(C)OC=1C=C(N)C=CC1OC1=CC=CC=C1>ClCCl.CCN(CC)CC>C(C)OC=1C=C(C=CC1OC1=CC=CC=C1)NC(=O)NC1=CC=CC=C1 | 3 |
C(OCC[Si](C)(C)C)Cl.BrC=1C=C2C=NNC2=C(C1)C>C1CCCO1.C1(CCCCC1)N(C)C1CCCCC1>BrC=1C=C2C=NN(C2=C(C1)C)COCC[Si](C)(C)C | 3 |
C(N)(OC(C)(C)C)=O.BrC=1C=C(C(=NC1)C1=NN=C(N1C)C1=NC=CC(=C1)C(F)(F)F)S(=O)(=O)CC>C1CCCCC1.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>C(C)S(=O)(=O)C=1C=C(C=NC1C1=NN=C(N1C)C1=NC=CC(=C1)C(F)(F)F)NC(OC(C)(C)C)=O | 3 |
[Na].[C:2]([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)(=[O:9])[C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.C([C:18]1[CH:23]=[CH:22][N:21]=[CH:20][CH:19]=1)#N.C(C1C=CC=CN=1)#N>C1(C)C(C)=CC=CC=1.O>[N:21]1[CH:22]=[CH:23][C:18]([C:2]([C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)([C:3]2[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=2)[OH:9])=[CH:19][CH:20]=1 | 1 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)Cl.O[C@@H]1C[C@@H](CCC1)C(=O)OC>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.c1cnc[nH]1>[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)O[C@@H]1C[C@@H](CCC1)C(=O)OC | 3 |
[CH2:1]([O:5][CH2:6][CH2:7][O:8][CH2:9][CH2:10][O:11][CH2:12][CH2:13][OH:14])[CH2:2][CH2:3][CH3:4].CC([O-])(C)C.[K+].[C:21]([O:25]C(C)(C)C)(=[O:24])[CH:22]=[CH2:23]>C1(C)C=CC=CC=1>[C:21]([OH:25])(=[O:24])[CH2:22][CH2:23][O:14][CH2:13][CH2:12][O:11][CH2:10][CH2:9][O:8][CH2:7][CH2:6][O:5][CH2:1][CH2:2][CH2:3][CH3:4] | 1 |
C(C1=CC=CC=C1)C1(CC=C(CC1)C=1NC2=CC=CC=C2C1CCCC(=O)O)N(C)C>>C(C1=CC=CC=C1)C1(CCC(CC1)C=1NC2=CC=CC=C2C1CCCC(=O)O)N(C)C | 5 |
ClC1=CC=C(OC2=CC(=C(C=C2)/C(=N/O)/C2=C(C=CC(=C2)OC)F)CCC)C=C1>>ClC1=CC=C(OC2=CC(=C(C=C2)C2=NOC3=C2C=C(C=C3)OC)CCC)C=C1 | 5 |
Cl[CH2:2][C:3]1[CH:8]=[CH:7][C:6]([C@H:9]([C:27]2[CH:32]=[CH:31][C:30]([Cl:33])=[CH:29][CH:28]=2)[N:10]2[CH2:13][C:12](=[C:14]([C:19]3[CH:24]=[C:23]([F:25])[CH:22]=[C:21]([F:26])[CH:20]=3)[S:15]([CH3:18])(=[O:17])=[O:16])[CH2:11]2)=[CH:5][CH:4]=1.[NH:34]1[CH2:39][CH2:38][NH:37][CH2:36][C:35]1=[O:40]>ClCCl>[Cl:33][C:30]1[CH:31]=[CH:32][C:27]([C@H:9]([N:10]2[CH2:13][C:12](=[C:14]([C:19]3[CH:24]=[C:23]([F:25])[CH:22]=[C:21]([F:26])[CH:20]=3)[S:15]([CH3:18])(=[O:16])=[O:17])[CH2:11]2)[C:6]2[CH:5]=[CH:4][C:3]([CH2:2][N:37]3[CH2:38][CH2:39][NH:34][C:35](=[O:40])[CH2:36]3)=[CH:8][CH:7]=2)=[CH:28][CH:29]=1 | 2 |
CN(S(=O)(=O)N1N=C(C=C1NC=1N=C(C2=C(N1)C=C(O2)C2CCN(CC2)C)N2CCOCC2)C2=CC=NC=C2)C>C(C)OCC.ClCCl.Cl>Cl.CN1CCC(CC1)C1=CC=2N=C(N=C(C2O1)N1CCOCC1)NC1=CC(=NN1)C1=CC=NC=C1 | 3 |
N1CCC(C(=O)O)CC1.C(=O)(OCC)N1CCC(CC1)=O>C(C)(=O)O.ClCCCl>C(C)OC(=O)N1CCC(CC1)N1CCC(CC1)C(=O)O | 3 |
C(C)(C)C1=CC=C(C=C1)B(O)O.BrC=1C(=NC=CC1)N>C([O-])([O-])=O.[Na+].[Na+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CC(C)C1=CC=C(C=C1)C1=CC=CN2C1=NS(CC2)(=O)=O | 3 |
C[C@@H]1N(CCN(C1)C1COC1)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O.C(C)(=O)OCC>C[C@H]1CN(CCN1)C1COC1 | 3 |
ClC=1C=C(C=CC1)N1N=C(N=N1)C(=CC1=CC=CC=C1)C>CO[H].ClCCl.[Na+].[BH4-].[O].O=[O+][O-]>ClC=1C=C(C=CC1)N1N=C(N=N1)C(C)O | 3 |
Cl.ClCCNCCCl.O1CCOC2=C1C=CC=C2N>ClC1=CC=CC=C1>O1CCOC2=C1C=CC=C2N2CCNCC2 | 3 |
C(OC(=O)[NH:7][CH2:8][CH2:9][CH2:10][O:11][C:12]1[CH:17]=[CH:16][C:15]([C:18]2[CH:19]=[CH:20][C:21]3[N:22]([C:24](Br)=[C:25]([CH3:27])[N:26]=3)[N:23]=2)=[CH:14][C:13]=1[O:29][CH3:30])(C)(C)C.[CH3:32][S:33]([C:36]1[CH:41]=[CH:40][C:39](B(O)O)=[CH:38][CH:37]=1)(=[O:35])=[O:34].C([O-])([O-])=O.[K+].[K+]>CC(N(C)C)=O>[CH3:32][S:33]([C:36]1[CH:41]=[CH:40][C:39]([C:24]2[N:22]3[N:23]=[C:18]([C:15]4[CH:16]=[CH:17][C:12]([O:11][CH2:10][CH2:9][CH2:8][NH2:7])=[C:13]([O:29][CH3:30])[CH:14]=4)[CH:19]=[CH:20][C:21]3=[N:26][C:25]=2[CH3:27])=[CH:38][CH:37]=1)(=[O:35])=[O:34] | 2 |
[Br:1][C:2]1[C:3]([NH:22][S:23]([CH3:26])(=[O:25])=[O:24])=[CH:4][C:5]2[O:9][C:8]([C:10]3[CH:15]=[CH:14][C:13]([F:16])=[CH:12][C:11]=3[F:17])=[C:7]([C:18](O)=[O:19])[C:6]=2[CH:21]=1.C1C=CC2N(O)N=[N:33][C:31]=2C=1.CCN=C=NCCCN(C)C.CCN(CC)CC.CN>CN(C=O)C>[Br:1][C:2]1[C:3]([NH:22][S:23]([CH3:26])(=[O:25])=[O:24])=[CH:4][C:5]2[O:9][C:8]([C:10]3[CH:15]=[CH:14][C:13]([F:16])=[CH:12][C:11]=3[F:17])=[C:7]([C:18]([NH:33][CH3:31])=[O:19])[C:6]=2[CH:21]=1 | 1 |
[N+](=O)([O-])C=1C=C(CCO)C=CC1>O.C(C)OCC.C([O-])([O-])=O.[K+].[K+].P(Br)(Br)Br>BrCCC1=CC(=CC=C1)[N+](=O)[O-] | 3 |
NO.C1(CC1)C1=C(C(=NO1)C1=C(C=CC=C1Cl)Cl)COC1CCN(CC1)C1=NN(C(=C1)C#N)COCC[Si](C)(C)C>CCO[H]>C1(CC1)C1=C(C(=NO1)C1=C(C=CC=C1Cl)Cl)COC1CCN(CC1)C1=NN(C(=C1)/C(/N)=N/O)COCC[Si](C)(C)C | 3 |
Cl.CN.ClC1=C(C=C(C=C1OC)OC)C1=CC2=C(N=C(N=C2)S(=O)C)N(C1=O)CCN1CCN(CC1)C(=O)OC(C)(C)C>O.C(C)(=O)OCC.CS(=O)C.C(C)(C)N(C(C)C)CC>ClC1=C(C=C(C=C1OC)OC)C1=CC2=C(N=C(N=C2)NC)N(C1=O)CCN1CCN(CC1)C(=O)OC(C)(C)C | 3 |
BrC=1C=C2C(=NC=NN2C1)Cl.C1(CC1)C1=C(CNC(OC(C)(C)C)=O)C=CC(=C1)B1OC(C(O1)(C)C)(C)C>O.ClCCl.O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].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]>BrC=1C=C2C(=NC=NN2C1)C1=CC(=C(CNC(OC(C)(C)C)=O)C=C1)C1CC1 | 3 |
O.[OH-].[Li+].[CH3:4][C:5]([CH3:40])([CH3:39])[CH2:6][CH2:7][C@@H:8]([C:35]([O:37]C)=[O:36])[NH:9][C:10]([C:12]1[C:21]([NH:22][C:23]([NH:25][C:26]2[C:31]([CH3:32])=[CH:30][C:29]([CH3:33])=[CH:28][C:27]=2[CH3:34])=[O:24])=[CH:20][C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[CH:13]=1)=[O:11].O.Cl>O1CCOCC1>[CH3:4][C:5]([CH3:40])([CH3:39])[CH2:6][CH2:7][C@@H:8]([C:35]([OH:37])=[O:36])[NH:9][C:10]([C:12]1[C:21]([NH:22][C:23]([NH:25][C:26]2[C:31]([CH3:32])=[CH:30][C:29]([CH3:33])=[CH:28][C:27]=2[CH3:34])=[O:24])=[CH:20][C:19]2[C:14](=[CH:15][CH:16]=[CH:17][CH:18]=2)[CH:13]=1)=[O:11] | 2 |
[Cl:1][C:2]1[C:10]2[CH:9]=[C:8]([C:11]3(O)[CH2:16][CH2:15][N:14](C(OC(C)(C)C)=O)[CH2:13][CH2:12]3)[S:7][C:6]=2[CH:5]=[CH:4][CH:3]=1.FC(F)(F)C(O)=O>C(Cl)Cl>[Cl:1][C:2]1[C:10]2[CH:9]=[C:8]([C:11]3[CH2:16][CH2:15][NH:14][CH2:13][CH:12]=3)[S:7][C:6]=2[CH:5]=[CH:4][CH:3]=1 | 1 |
C(=O)(OC(C)(C)C)N1CCNCC1.FC1=CC=C(C=N1)C1C(NC(CC1)=O)=O>CS(=O)C.C(C)(C)N(C(C)C)CC>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=NC=C(C=C1)C1C(NC(CC1)=O)=O | 3 |
[N+](=O)([O-])C=1C=NC2=C(C1)N=C(N2)C2=CC=C(C=C2)[N+](=O)[O-]>>NC1=NC=C(C(=C1)N)[N+](=O)[O-] | 5 |
Br[C:2]1[C:3]([NH:9][CH2:10][C:11]([O:13]CC)=O)=[N:4][CH:5]=[C:6]([Br:8])[N:7]=1.[CH3:16][O:17][C@H:18]1[CH2:23][CH2:22][C@H:21]([CH2:24][NH2:25])[CH2:20][CH2:19]1.C(N(C(C)C)CC)(C)C.O>CS(C)=O>[Br:8][C:6]1[N:7]=[C:2]2[N:25]([CH2:24][C@H:21]3[CH2:22][CH2:23][C@H:18]([O:17][CH3:16])[CH2:19][CH2:20]3)[C:11](=[O:13])[CH2:10][NH:9][C:3]2=[N:4][CH:5]=1 | 1 |
[CH2:1]([NH2:9])[CH2:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[C:10](Cl)(=O)[CH2:11][CH3:12]>>[CH2:11]([CH:12]1[C:8]2[C:3](=[CH:4][CH:5]=[CH:6][CH:7]=2)[CH2:2][CH2:1][NH:9]1)[CH3:10] | 1 |
ClC1=C(C#N)C(=CC=C1F)F>>ClC1=C2C(=NNC2=CC=C1F)N | 5 |
N1=C(C=C2N1C=CC=C2)C(=O)O>N(C)(C)C=O.ClCCl.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>C1(=CC=CC=C1)N1CCN(CC1)CCCCN | 3 |
Cl.[N:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C:8](=[S:10])[NH2:9].C(=O)([O-])[O-].[Ca+2].Br[CH:17]([C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)[C:18]([C:20]1[C:29]2[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=2)[CH:23]=[CH:22][CH:21]=1)=O.Cl>CC(O)C>[C:20]1([C:18]2[N:9]=[C:8]([C:3]3[CH:4]=[CH:5][CH:6]=[CH:7][N:2]=3)[S:10][C:17]=2[C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=2)[C:29]2[C:24](=[CH:25][CH:26]=[CH:27][CH:28]=2)[CH:23]=[CH:22][CH:21]=1 | 1 |
ClC1=NC=CC(=C1)OC.[Br-].C1(CC1)[Zn+]>>BrC=1C(=CC(=NC1)C1CC1)OC | 5 |
[CH2:1]([O:8][C:9]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[N:11]([CH2:18][C:19]2[O:23][C:22]([C:24](O)=[O:25])=[CH:21][CH:20]=2)[N:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:27][N:28]([CH3:33])[CH2:29][CH2:30][CH2:31][NH2:32]>>[CH2:1]([O:8][C:9]1[C:17]2[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=2)[N:11]([CH2:18][C:19]2[O:23][C:22]([C:24]([NH:32][CH2:31][CH2:30][CH2:29][N:28]([CH3:33])[CH3:27])=[O:25])=[CH:21][CH:20]=2)[N:10]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 2 |
C(OC([NH:8][CH2:9]/[C:10](/[CH2:13][C:14]1[CH:19]=[CH:18][C:17]([O:20]C)=[CH:16][CH:15]=1)=[CH:11]\[F:12])=O)(C)(C)C.B(Br)(Br)[Br:23]>ClCCl>[BrH:23].[F:12]/[CH:11]=[C:10](/[CH2:13][C:14]1[CH:15]=[CH:16][C:17]([OH:20])=[CH:18][CH:19]=1)\[CH2:9][NH2:8] | 2 |
[C:1](/[CH:3]=[CH:4]/[S:5]([C:8]1[CH:13]=[CH:12][C:11]([C:14]([CH3:19])([CH3:18])[C:15]([OH:17])=O)=[CH:10][CH:9]=1)(=[O:7])=[O:6])#[N:2].[C:20]1([C@@H:26]([NH2:28])[CH3:27])[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.Cl.CN(C)CCCN=C=NCC.ON1C2C=CC=CC=2N=N1>C(Cl)Cl>[C:1](/[CH:3]=[CH:4]/[S:5]([C:8]1[CH:9]=[CH:10][C:11]([C:14]([CH3:19])([CH3:18])[C:15]([NH:28][C@H:26]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[CH3:27])=[O:17])=[CH:12][CH:13]=1)(=[O:6])=[O:7])#[N:2] | 2 |
C(C)(=O)OC(C)=O.C(C1=CC=CC=C1)N(CCO)C>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>C(C)(=O)OCCN(C)CC1=CC=CC=C1 | 3 |
COC=1C=C(CC2(CC2)OC(=O)N[C@@H](CC(C)C)C(=O)OC)C=CC1>O.C1CCCO1.O[Li].O>COC=1C=C(CC2(CC2)OC(=O)N[C@@H](CC(C)C)C(=O)O)C=CC1 | 3 |
[CH2:1]([C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10]2[C:19]([F:20])=[C:18]([F:21])[CH:17]=[CH:16][C:11]=2[C:12]([NH:14][NH2:15])=[O:13])=[C:5]([F:22])[CH:4]=1)[CH3:2].C(O[C:26](OCC)(OCC)[CH2:27][CH3:28])C.CS(O)(=O)=O.O>O1CCOCC1>[CH2:1]([C:3]1[CH:8]=[CH:7][C:6]([NH:9][C:10]2[C:11]([C:12]3[O:13][C:26]([CH2:27][CH3:28])=[N:15][N:14]=3)=[CH:16][CH:17]=[C:18]([F:21])[C:19]=2[F:20])=[C:5]([F:22])[CH:4]=1)[CH3:2] | 2 |
CS(=O)(=O)OCC[C@H](CC1=CC=C(C=C1)Cl)NC(=O)OC(C)(C)C.N1N=CC(=C1)C=1C=C2C=CN=CC2=CC1>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC1=CC=C(C=C1)C[C@@H](CCN1N=CC(=C1)C=1C=C2C=CN=CC2=CC1)NC(OC(C)(C)C)=O | 3 |
[Cl:1][C:2]1[N:7]=[CH:6][C:5]2[C:8](I)=[N:9][N:10]([CH:11]([CH3:13])[CH3:12])[C:4]=2[CH:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].C1(P(C2C=CC=CC=2)C2C3OC4C(=CC=CC=4P(C4C=CC=CC=4)C4C=CC=CC=4)C(C)(C)C=3C=CC=2)C=CC=CC=1.[S:63]1(=[O:70])(=[O:69])[CH2:68][CH2:67][NH:66][CH2:65][CH2:64]1>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O1CCOCC1>[Cl:1][C:2]1[N:7]=[CH:6][C:5]2[C:8]([N:66]3[CH2:67][CH2:68][S:63](=[O:70])(=[O:69])[CH2:64][CH2:65]3)=[N:9][N:10]([CH:11]([CH3:13])[CH3:12])[C:4]=2[CH:3]=1 | 2 |
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