smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC=1C=C(C(=O)NCC2=C(C=C(C=C2)C2=NOC(=N2)C)[N+](=O)[O-])C=C(C1C)OC>>NC1=C(CNC(C2=CC(=C(C(=C2)OC)C)OC)=O)C=CC(=C1)C1=NOC(=N1)C | 5 |
CN1N=C(C=C1C)C(=O)O.Cl.ClC=1C=C(C=CC1Cl)C1=CC=C(O1)CCN>>ClC=1C=C(C=CC1Cl)C1=CC=C(O1)CCNC(=O)C1=NN(C(=C1)C)C | 5 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=2[Cl:22])[N:9]2[CH2:14][CH2:13][CH:12]([NH2:15])[CH2:11][CH2:10]2)=[CH:4][CH:3]=1.[N:23]1[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=1[CH:29]=O>>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([CH:8]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=2[Cl:22])[N:9]2[CH... | 1 |
[NH2:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][CH:6]=[C:5]2[CH2:11][CH2:12][C:13]1[CH:18]=[CH:17][N:16]=[CH:15][CH:14]=1.[C:19]1([N:25]=[C:26]=[O:27])[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1>C(Cl)(Cl)Cl>[C:19]1([NH:25][C:26]([NH:1][C:2]2[CH:3]=[C:4]3[C:8](=[CH:9][CH:10]=2)[NH:7][CH:6]=[C:5]3[CH2:11][CH2:12][C:1... | 2 |
CC1=NOC(=N1)[C@@H](C)N.FC(C(O)C=1C=C(C=C(C1)C1=C(C=C(C=C1)F)F)C(=O)O)F>>FC(C(O)C=1C=C(C=C(C1)C1=C(C=C(C=C1)F)F)C(=O)N[C@H](C)C1=NC(=NO1)C)F | 5 |
Cl.C([N:9]1[C:18]2[C:13](=[CH:14][C:15]([N:23]3[CH:27]=[C:26]([CH3:28])[N:25]=[C:24]3[C:29]3[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=3)=[C:16]([C:19]([F:22])([F:21])[F:20])[CH:17]=2)[N:12]=[C:11](Cl)[C:10]1=[O:36])C1C=CC=CC=1.[OH2:37].[NH2:38][NH2:39]>ClCCl>[CH2:19]([O:37][N:9]1[C:18]2[C:13](=[CH:14][C:15]([N:23]3[CH:27]=... | 1 |
C(=C)C1=CC2=C(NC(OC2)=O)C=C1>O.BrN1C(CCC1=O)=O.CC(C)(C)O>BrCC(O)C1=CC2=C(NC(OC2)=O)C=C1 | 3 |
C(C)(C)(C)OC(CC[C@@H](C(N1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F)=O)NC(=O)OCC1=CC=CC=C1)=O>>C(C)(C)(C)OC(CC[C@@H](C(N1CCN(CC1)C1=CC(=CC=C1)C(F)(F)F)=O)N)=O | 5 |
COC1=C(C=CC=C1)N1CCNCC1.BrCCCOC=1C(=C(C=CC1)C1=C(C(=CC=C1)OCCCN1C[C@@H](CC1)O)C)C>CO[H].C(C)(C)N(C(C)C)CC>COC1=C(C=CC=C1)N1CCN(CC1)CCCOC=1C(=C(C=CC1)C1=C(C(=CC=C1)OCCCN1C[C@@H](CC1)O)C)C | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8](=[O:11])[CH2:9][CH3:10])=[C:4]([NH:12][C:13]2[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=2)[CH:3]=1.Cl[C:20](=[O:25])[C:21]([O:23][CH3:24])=[O:22]>C1(C)C=CC=CC=1>[CH3:24][O:23][C:21](=[O:22])[C:20]([N:12]([C:4]1[CH:3]=[C:2]([Cl:1])[CH:7]=[CH:6][C:5]=1[C:8](=[O:11])[CH2:9][CH3:10])[C:13]1[... | 1 |
C([O:5][C:6](=[O:42])[CH2:7][N:8]([CH:21]1[CH2:29][CH2:28][C:27]2[C:23](=[CH:24][N:25]([C:30]3[C:39]4[C:34](=[CH:35][CH:36]=[C:37]([O:40][CH3:41])[N:38]=4)[N:33]=[CH:32][CH:31]=3)[N:26]=2)[CH2:22]1)[CH2:9][C:10]1[CH:11]=[CH:12][C:13]2[S:18][CH2:17][C:16](=[O:19])[NH:15][C:14]=2[CH:20]=1)(C)(C)C>Cl.CCOCC>[CH3:41][O:40][... | 1 |
C(C)C1=C2C=CC(NC2=CC(=N1)CC)=O.BrC1=C(C=C(COS(=O)(=O)C)C=C1)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC1=C(C=C(CN2C(C=CC3=C(N=C(C=C23)CC)CC)=O)C=C1)C | 3 |
ClC[C@H]1NC(OC1=O)=O.Cl.FC(CNO)(F)F>C(C)(=O)O>Cl.N[C@@H](C(=O)N(CC(F)(F)F)O)CCl | 3 |
C1(CCC1)=O.CN1N=C(C=CC1=O)C1=CC2=C(CCNCC2)C=C1>>C1(CCC1)N1CCC2=C(CC1)C=C(C=C2)C=2C=CC(N(N2)C)=O | 5 |
C(C)OC1(CC1)O[Si](C)(C)C.FC(C1=CN(C2=CC(=CC=C12)C(F)(F)F)S(=O)(=O)C1=CC(=C(C=C1)OC)N1CCNCC1)F>>C1(CC1)N1CCN(CC1)C=1C=C(C=CC1OC)S(=O)(=O)N1C=C(C2=CC=C(C=C12)C(F)(F)F)C(F)F | 5 |
C1COC2(CCC(CC2)=O)O1.BrC1=CC(=CC=C1)C(F)(F)F>C1CCCO1.C(CCC)[Li]>FC(C=1C=C(C=CC1)C1(CCC2(OCCO2)CC1)O)(F)F | 3 |
C(C1=CC=CC=C1)OC(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.N1(N=NC2=C1C=CC=C2)O.NCC(=O)NCOCC(=O)OCC2=CC=CC=C2>CC#N.O.CCO[H].Cl.CN(CCCN=C=NCC)C>C(C1=CC=CC=C1)OOC(=O)NCC(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)NCOCC(=O)OCC1=CC=CC=C1 | 3 |
BrCC(C)C.N1C(CCC12CCCC2)=NC2=C(C=C(C=C2)[N+](=O)[O-])C>CC#N.N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C(C)C)N1C(CCC12CCCC2)=NC2=C(C=C(C=C2)[N+](=O)[O-])C | 3 |
ClC1=CC(=C(C#N)C=C1F)F>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.BrN1C(CCC1=O)=O.C1(=CC=C(C=C1)S(=O)(=O)O)C.ClCCCl>BrC1=C(C#N)C(=CC(=C1F)Cl)F | 3 |
ClC=1C=C(C=CC1)[C@H](CN(C(OC(C)(C)C)=O)CCC1=CC=C(C=C1)C1=CC(=C(C=C1)C(=O)NS(=O)(=O)CCCO)OC(C)C)O>Cl.O1CCOCC1>Cl.ClC=1C=C(C=CC1)[C@H](CNCCC1=CC=C(C=C1)C1=CC(=C(C=C1)C(=O)NS(=O)(=O)CCCO)OC(C)C)O | 3 |
COC(=O)C1=C(C2=C(N=CN=C2NC2=C(C=C(C=C2)F)OC2CCC(CC2)(F)F)S1)C>>FC1(CCC(CC1)OC1=C(C=CC(=C1)F)NC=1C2=C(N=CN1)SC(=C2C)C(=O)O)F | 5 |
Cl[C:2]1[C:14]2[C:13]3[C:8](=[CH:9][C:10]([C:17]4[C:18]([CH3:23])=[N:19][O:20][C:21]=4[CH3:22])=[C:11]([O:15][CH3:16])[CH:12]=3)[NH:7][C:6]=2[N:5]=[C:4]([CH:24]2[CH2:29][CH2:28][O:27][CH2:26][CH2:25]2)[N:3]=1.[CH3:30][N:31]1[C:39]2[C:34](=[CH:35][CH:36]=[CH:37][CH:38]=2)[C:33]([NH2:40])=[N:32]1.C(C(O)=O)(F)(F)F>C(O)(C)... | 2 |
[F:1][C:2]1[CH:32]=[C:31]([F:33])[CH:30]=[CH:29][C:3]=1[O:4][C:5]1[C:10]([C:11]2[C:19]3[C:14](=[C:15]([O:20]C)[N:16]=[CH:17][CH:18]=3)[N:13]([CH3:22])[CH:12]=2)=[CH:9][C:8]([NH:23][S:24]([CH3:27])(=[O:26])=[O:25])=[C:7]([F:28])[CH:6]=1.Cl.O1CCOCC1>>[F:1][C:2]1[CH:32]=[C:31]([F:33])[CH:30]=[CH:29][C:3]=1[O:4][C:5]1[C:10... | 1 |
ClC1=C(C=C2CC(NC2=C1)=O)B1OC(C(O1)(C)C)(C)C.BrC1=CC=C(C=C1)C1=CC=C(C=C1)N1C(=NC=C1)C>>ClC1=C(C=C2CC(NC2=C1)=O)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C(=NC=C1)C | 5 |
[CH3:1][O:2][C:3](=[O:12])[CH2:4][C:5]1[CH:10]=[CH:9][C:8]([Br:11])=[CH:7][CH:6]=1.[Li+].[CH3:14]C([N-]C(C)C)C.CI>C1COCC1>[CH3:1][O:2][C:3](=[O:12])[CH:4]([C:5]1[CH:10]=[CH:9][C:8]([Br:11])=[CH:7][CH:6]=1)[CH3:14] | 2 |
C(C)(C)(C)N1N=C(C=2C1=NC=NC2N)C2CC1=CC=CC=C1CC2>>C1C(CCC2=CC=CC=C12)C1=NNC2=NC=NC(=C21)N | 5 |
FC1=C(C=CC(=C1)F)[C@@]1(O[C@H]1C)CN1N=CN=C1>>FC1=C(C=CC(=C1)F)[C@@](CN1N=CN=C1)([C@@H](C)N1CCC(CC1)=C)O | 5 |
BrC1=CC2=C(NC(=N2)COC2=CC=C(C=C2)C(F)(F)F)C=C1.CC1(C2=C(B(O1)O)C=CC=C2)C>ClCCl.C([O-])([O-])=O.[Na+].[Na+].COCCOC.[Br-].C(CCC)[N+](CCCC)(CCCC)CCCC.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]>FC(C1=CC=C(OCC2=NC3=C(N2)C=CC(=C3)C3=C(C=CC=C3)C(C)(C)O)C=C1)(F)F | 3 |
O1CCC2=C1C=C(C=C2)C(C)N2CCN(CC2)C2=CC=C(C=C2)SC.O2CCC1=C2C=C(C=C1)C(C)N1CCNCC1>ClCCl.ClC=1C=C(C(=O)OO)C=CC1.C(O)([O-])=O.[Na+]>O1CCC2=C1C=C(C=C2)C(C)N2CCN(CC2)C2=CC=C(C=C2)S(=O)C | 3 |
C([Li])CCC.[C:6]([CH2:8][C:9]1[CH:18]=[CH:17][CH:16]=[CH:15][C:10]=1[C:11](OC)=[O:12])#[N:7].[C:19]1([N:25]=[N+:26]=[N-:27])[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1.[Cl-].[NH4+].C(O)(=O)CC(CC(O)=O)(C(O)=O)O>C1COCC1>[C:19]1([N:25]2[C:6]3=[N:7][C:11](=[O:12])[C:10]4[CH:15]=[CH:16][CH:17]=[CH:18][C:9]=4[C:8]3=[N:27][NH:26]... | 1 |
[F:1][C:2]1[CH:7]=[C:6](F)[CH:5]=[CH:4][C:3]=1[S:9]([NH2:12])(=[O:11])=[O:10].[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=2[CH2:26][N:27]2[CH2:32][CH2:31][NH:30][CH2:29][CH2:28]2)=[CH:16][CH:15]=1.C(N(CC)C(C)C)(C)C>CS(C)=O.C(OCC)(=O)C>[Cl:13][C:14]1[CH:19]=[CH:18][C:17]([C:20]2[CH:25... | 1 |
BrC=1C(N(C(=CC1OCC1=C(C(=O)OC)C=C(C=C1)F)C)C1=C(C=CC=C1F)F)=O>>BrC=1C(N(C(=CC1OCC1=C(C(=O)O)C=C(C=C1)F)C)C1=C(C=CC=C1F)F)=O | 5 |
ClC1=C(C(=O)Cl)C(=CC=C1)Cl.CC1=CC=2C(=C(N=CC2)NC(=O)C2CC2)N1>ClCCl.[Al](Cl)(Cl)Cl>ClC1=C(C(=O)C2=C(NC3=C(N=CC=C32)NC(=O)C3CC3)C)C(=CC=C1)Cl | 3 |
[Cl:1][CH2:2][CH2:3][CH2:4][C:5](Cl)=[O:6].C(N(CC)CC)C.[CH3:15][C@@:16]12[C@H:26]3[C@@H:27]([OH:40])[CH2:28][C@:29]4([CH3:39])[C@@:33]([OH:38])([C:34]([CH2:36][OH:37])=[O:35])[CH2:32][CH2:31][C@H:30]4[C@@H:25]3[CH2:24][CH2:23][C:22]1=[CH:21][C:19](=[O:20])[CH2:18][CH2:17]2>C(Cl)(Cl)Cl>[CH3:15][C@@:16]12[C@H:26]3[C@@H:2... | 1 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([OH:23])([CH3:22])[C:9](=[O:21])[N:10]2[CH2:16][C:15]3([CH3:18])[CH2:17][CH:11]2[CH2:12][C:13]([CH3:20])([CH3:19])[CH2:14]3)=[C:4]([F:24])[CH:3]=1.[CH3:25]N(C)C=O.[H-].[Na+].CI>C(C#N)(C)=O.O>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]([O:23][CH3:25])([CH3:22])[C:9]([N:10]2[CH2:16][C:15]3([... | 2 |
FC(C(=C)Br)(F)F.ClC=1C=C(C=C(C1OCC(F)(F)F)Cl)B1OC(C(O1)(C)C)(C)C>>ClC1=C(C(=CC(=C1)C(=C)C(F)(F)F)Cl)OCC(F)(F)F | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[C:9]([O:17][C@@H:18]([CH3:23])[C:19]([F:22])([F:21])[F:20])=[N:10][CH:11]=[C:12]([CH:16]=2)[C:13]([OH:15])=O)=[CH:4][CH:3]=1.Cl.[F:25][C:26]([F:35])([F:34])[C:27]1[N:31]=[C:30]([CH2:32][NH2:33])[O:29][N:28]=1>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]2[C:9]([O:17][C@@H:18]([CH3:23])[C:1... | 1 |
C(C)(C)(C)OC(=O)N1CCN(CC1)C1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C.C(C1=CC=CC=C1)N1C2=C(NC3=C(C1=O)C=C(C=C3)Br)C=CC(=C2)F>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].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4>C(C1=CC=CC... | 3 |
[F:1][CH:2]([F:23])[C:3]1[N:8]=[C:7]([C:9]([F:12])([F:11])[F:10])[C:6]([C:13]([O:15][CH2:16][CH3:17])=[O:14])=[C:5]([CH2:18][CH3:19])[C:4]=1[S:20][CH2:21][CH3:22].C1C=C(Cl)C=C(C(OO)=[O:32])C=1.C1C=C(Cl)C=C(C(O)=O)C=1>>[F:23][CH:2]([F:1])[C:3]1[N:8]=[C:7]([C:9]([F:12])([F:10])[F:11])[C:6]([C:13]([O:15][CH2:16][CH3:17])=... | 1 |
N12[C@@H](CC(CC1)CC2)O.O1C(OCC1)CCCCOC=1C=C(C=CC1)C(C(=O)O)(C1=CC=C(C=C1)OC)O>>O1C(OCC1)CCCCOC=1C=C(C=CC1)C(C(=O)O[C@H]1CN2CCC1CC2)(C2=CC=C(C=C2)OC)O | 5 |
C(C)(=O)OC(C)=O.C(C1=CC=CO1)O>O.C1CCCO1.BrN1C(CCC1=O)=O.C(C)(=O)[O-].[Na+].C(O)([O-])=O.[Na+]>C(C)(=O)OC1OCC(C=C1)=O | 3 |
Cl.NN.C(C)OC(C(=CC(=O)OCC)[O-])=O.[Na+]>C1(=CC=CC=C1)C.C(C)(=O)O>OC1=CC(=NN1)C(=O)OCC | 3 |
C(C)(C)(C)[Si](C)(C)Cl.O[C@H]1[C@@H]2CCN([C@@H]2[C@@H](CC1)C(=O)OC)C(=O)OCC1=CC=CC=C1>c1cnc[nH]1.ClCCl>[Si](C)(C)(C(C)(C)C)O[C@H]1[C@@H]2CCN([C@@H]2[C@@H](CC1)C(=O)OC)C(=O)OCC1=CC=CC=C1 | 3 |
CC1(OCC(O1)COCCCNC(=O)C=1C2=C(C(=NC1)N)C(=CS2)COC2=CC=C(C=C2)Br)C>CCO[H].Cl>OC(COCCCNC(=O)C=1C2=C(C(=NC1)N)C(=CS2)COC2=CC=C(C=C2)Br)CO | 3 |
COC(=O)C=1C(=C(SC1)N1C(CCC1)C1CCN(CC1)C(=O)OC(C)(C)C)C>CO[H].[OH-].[Na+]>C(C)(C)(C)OC(=O)N1CCC(CC1)C1N(CCC1)C1=C(C(=CS1)C(=O)O)C | 3 |
C(#N)C=1C=C2[C@@](C(N(C2=CC1)S(=O)(=O)C1=C(C=C(C=C1)OC)OC)=O)(C=1C(=NC=CC1)OCC)NC(=O)N1CCN(CC1)C1CCN(CC1)C(=O)OC(C)(C)C>>C(#N)C=1C=C2[C@@](C(N(C2=CC1)S(=O)(=O)C1=C(C=C(C=C1)OC)OC)=O)(C=1C(=NC=CC1)OCC)NC(=O)N1CCN(CC1)C1CCNCC1 | 5 |
[OH:1][C@H:2]1[CH2:7][CH2:6][C@H:5]([CH:8]([CH2:14][CH3:15])[C:9]([O:11][CH2:12][CH3:13])=[O:10])[CH2:4][CH2:3]1.[H-].[Na+].Br[C:19]1[C:28]2[C:23](=[CH:24][CH:25]=[CH:26][CH:27]=2)[N:22]=[CH:21][CH:20]=1>CS(C)=O>[N:22]1[C:23]2[C:28](=[CH:27][CH:26]=[CH:25][CH:24]=2)[C:19]([O:1][C@H:2]2[CH2:3][CH2:4][C@H:5]([CH:8]([CH2:... | 2 |
FC1=CC=C(C=N1)N1C(NC(C1=O)(C)C)=O.OC1=CC(=C(C#N)C=C1)C(C)C>>CC1(NC(N(C1=O)C=1C=CC(=NC1)OC1=CC(=C(C#N)C=C1)C(C)C)=O)C | 5 |
C(C#C)OC1OCCCC1.BrC=1C=C2COC(=O)C2=CC1>>O1C(CCCC1)OCC#CC=1C=C2COC(C2=CC1)=O | 5 |
C(C1=CC=CC=C1)(=O)OCC1=NOC(=N1)C=1N=NC(=CC1)N1CCC(CC1)(C#N)CC1=CC=C(C=C1)Cl>C1CCCO1.CO[H].[OH-].[Na+].[Cl-].[NH4+]>ClC1=CC=C(CC2(CCN(CC2)C=2N=NC(=CC2)C2=NC(=NO2)CO)C#N)C=C1 | 3 |
NC1=CC=CC=C1.I.CSC(=N)NN=CC1=C(C=CC=C1Cl)Cl>CCO[H]>I.ClC1=C(C=NNC(NC2=CC=CC=C2)=N)C(=CC=C1)Cl | 3 |
C(OC(C)(C#CCC1C(CC[C@@]2(C(CCC[C@@H]12)=O)C)=O)C)(OC(C)(C)C)=O>>C[C@@]12CCC=3OC(=CC3[C@@H]2CCCC1=O)C=C(C)C | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[CH:4][C:3]=1[NH:10][C:11]1[N:19]=[CH:18][CH:17]=[CH:16][C:12]=1[C:13]([OH:15])=O.Cl.[NH2:21][C:22]([CH3:27])([CH2:25][CH3:26])[C:23]#[CH:24].C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.CCN(C(C)C)C(C)C>C(Cl)Cl>[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[CH:4][C:3]=1[NH:10][C:11]1... | 2 |
C(C)(C)(C)OC(NC1(CCC1)C=1NC(=CN1)C1=CC=C(C=C1)Br)=O>O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+]>B(O)O.C(C)(C)(C)OC(NC1(CCC1)C=1NC=CN1)=O | 3 |
[CH2:1]([O:3][C:4](=[O:18])[C:5]1[CH:10]=[C:9]([C:11]#[N:12])[C:8](Cl)=[N:7][C:6]=1[CH2:14][CH2:15][O:16][CH3:17])[CH3:2].[CH2:19]([S:26]([NH:29][C:30]([CH:32]1[CH2:37][CH2:36][NH:35][CH2:34][CH2:33]1)=[O:31])(=[O:28])=[O:27])[C:20]1[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1.CCN(C(C)C)C(C)C>CCO>[CH2:1]([O:3][C:4](=[O:18])... | 2 |
FC=1C=C(N)C=CC1F.BrC(C)C1=CC(=CN2C1=NC(=CC2=O)N2CCOCC2)C(=O)OC>CN(C(C)=O)C>FC=1C=C(NC(C)C2=CC(=CN3C2=NC(=CC3=O)N3CCOCC3)C(=O)OC)C=CC1F | 3 |
[C:1]([N:4]1[C:13]2[C:8](=[CH:9][C:10]([C:14]3[CH:19]=[CH:18][C:17]([CH:20]=O)=[CH:16][CH:15]=3)=[CH:11][CH:12]=2)[C@H:7]([NH:22][C:23](=[O:28])[O:24][CH:25]([CH3:27])[CH3:26])[CH2:6][C@@H:5]1[CH3:29])(=[O:3])[CH3:2].[N:30]1([C:36]([O:38][C:39]([CH3:42])([CH3:41])[CH3:40])=[O:37])[CH2:35][CH2:34][NH:33][CH2:32][CH2:31]... | 2 |
ClC1=C(OC2=CC(=NC=C2)N)C=CC(=C1Cl)[N+](=O)[O-]>[Fe].C([O-])([O-])=O.[K+].[K+].C(C)(=O)O>NC1=C(C(=C(OC2=CC(=NC=C2)N)C=C1)Cl)Cl | 3 |
C(C=C)N1CCN(CC1)C(=O)OC\1C(CCC(CC(=O)OC(C(/C=C1)C)\C(=C\C=C\C(CC1C(C(C(CC)O)C)O1)(C)O)\C)O)(C)OC(C)OCC>>C(C=C)N1CCN(CC1)C(=O)OC\1C(CCC(CC(=O)OC(C(/C=C1)C)\C(=C\C=C\C(CC1C(C(C(CC)O)C)O1)(C)O)\C)O)(C)O | 5 |
ClC(F)F.C1=CC=CC=2OC3=CC=CC=C3C(C12)C(=O)OC>>FC(C1(C2=CC=CC=C2OC=2C=CC=CC12)C(=O)OC)F | 5 |
[CH3:1][C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=1[N+:12]([O-:14])=[O:13].C1C(=O)N([Br:22])C(=O)C1>ClC(Cl)(Cl)Cl>[Br:22][CH2:1][C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][C:3]=1[N+:12]([O-:14])=[O:13] | 2 |
[Cl:1][C:2]1[C:3]([I:9])=[CH:4][C:5](F)=[N:6][CH:7]=1.[NH2:10][CH2:11][C:12]1([C:18]#[N:19])[CH2:17][CH2:16][O:15][CH2:14][CH2:13]1>CS(C)=O>[Cl:1][C:2]1[C:3]([I:9])=[CH:4][C:5]([NH:19][CH2:18][C:12]2([C:11]#[N:10])[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)=[N:6][CH:7]=1 | 1 |
C(=O)([O-])[O-].[K+].[K+].Br[CH2:8][CH2:9][CH2:10][Cl:11].FC(F)(F)C(O)=O.[Cl:19][C:20]1[CH:21]=[C:22]([CH:41]=[CH:42][C:43]=1[F:44])[NH:23][C:24]1[C:33]2[C:28](=[CH:29][C:30]([OH:40])=[CH:31][C:32]=2[O:34][CH:35]2[CH2:39][CH2:38][O:37][CH2:36]2)[N:27]=[CH:26][N:25]=1>CN(C=O)C>[Cl:19][C:20]1[CH:21]=[C:22]([CH:41]=[CH:42... | 2 |
FC(F)(F)S(O[C:7]1[C:12]2[O:13][CH:14]([CH2:17][O:18][S:19]([C:22]3[CH:27]=[CH:26][C:25]([CH3:28])=[CH:24][CH:23]=3)(=[O:21])=[O:20])[CH2:15][O:16][C:11]=2[CH:10]=[CH:9][CH:8]=1)(=O)=O.[F:31][C:32]([F:43])([F:42])[C:33]1[CH:38]=[CH:37][CH:36]=[CH:35][C:34]=1B(O)O>>[F:31][C:32]([F:43])([F:42])[C:33]1[CH:38]=[CH:37][CH:36... | 2 |
C1(=CC=CC=C1)C1=CC=C(C=O)C=C1.FC(C(=O)O)(F)F.C1(C2N(C(CN1)=O)CCNC2)=O>ClCCl.CCN(CC)CC.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C1(=CC=C(C=C1)CN1CC2N(CC1)C(CNC2=O)=O)C2=CC=CC=C2 | 3 |
[C:1]([CH2:4][N:5]([C:10]1[CH:15]=[C:14]([O:16][CH2:17][CH2:18][CH2:19][CH2:20][C:21]2[CH:22]=[C:23]3[C:28](=[CH:29][CH:30]=2)[CH:27]=[C:26]([O:31]CC2C=CC=CC=2)[C:25]([O:39]CC2C=CC=CC=2)=[CH:24]3)[CH:13]=[C:12]([O:47][CH2:48][CH2:49][CH2:50][CH2:51][CH2:52][CH2:53][CH2:54][CH2:55][CH2:56][CH2:57][CH2:58][CH2:59][CH2:60... | 1 |
CC=1SC2=C(C=NC=C2)N1>C(Cl)(Cl)(Cl)[H].ClC=1C=C(C(=O)OO)C=CC1>CC=1SC2=C(C=[N+](C=C2)[O-])N1 | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[C:7]([CH3:12])[CH:6]=[CH:5]2.[N+:13]([O-])([O-:15])=[O:14].[K+].[OH-].[Na+]>S(=O)(=O)(O)O>[N+:13]([C:3]1[C:2]([Cl:1])=[CH:11][CH:10]=[C:9]2[C:4]=1[CH:5]=[CH:6][C:7]([CH3:12])=[N:8]2)([O-:15])=[O:14] | 1 |
[CH3:1][O:2][CH:3]1[CH2:8][CH2:7][CH2:6][N:5]([CH2:9][C:10]#[N:11])[CH2:4]1>[Ni].CCO>[CH3:1][O:2][CH:3]1[CH2:8][CH2:7][CH2:6][N:5]([CH2:9][CH2:10][NH2:11])[CH2:4]1 | 1 |
ClCCO.C(C)NCCOC1=CC=C(C=C1)C>CO[H].C([O-])([O-])=O.[K+].[K+]>C(C)N(CCOC1=CC=C(C=C1)C)CCO | 3 |
C(=O)([O-])[O-].[K+].[K+].[CH2:7]([O:14][C:15]1[CH:20]=[CH:19][C:18]([CH2:21][CH:22]([O:28]S(C)(=O)=O)[C:23]([O:25][CH2:26][CH3:27])=[O:24])=[CH:17][CH:16]=1)[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.[CH:33]1[C:38](O)=[CH:37][CH:36]=[C:35]([CH3:40])[CH:34]=1>CN(C)C=O>[CH2:7]([O:14][C:15]1[CH:20]=[CH:19][C:18]([CH2:2... | 1 |
[Cl:1][C:2]1[C:3]([OH:18])=[CH:4][C:5]2[CH:9]=[C:8]([CH:10]3[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11]3)[S:7][C:6]=2[C:16]=1[Cl:17].Br[CH2:20][C:21]([O:23][CH2:24][CH3:25])=[O:22].CN(C)C=O.C(=O)([O-])[O-].[K+].[K+]>CC(=O)CC>[CH2:24]([O:23][C:21](=[O:22])[CH2:20][O:18][C:3]1[C:2]([Cl:1])=[C:16]([Cl:17])[C:6]2[S:7][C:8]([C... | 1 |
COC(=O)[C@@]12CC3=C(C=C2CCN(C1)S(=O)(=O)C=1C=NC(=CC1)Cl)N(N=C3)C3=CC=C(C=C3)F>>COC(=O)[C@@]12CC3=C(C=C2CCN(C1)S(=O)(=O)C=1C=NC(=CC1)OC)N(N=C3)C3=CC=C(C=C3)F | 5 |
[CH3:1][C:2]1([CH3:26])[C:11]2[C:6](=[C:7]([CH3:23])[CH:8]=[C:9]([C:13]([C:15]3[C:16]([CH3:22])=[N:17][N:18]([CH3:21])[C:19]=3[OH:20])=[O:14])[C:10]=2[CH3:12])[S:5](=[O:25])(=[O:24])[CH2:4][CH2:3]1.C(=O)([O-])[O-].[K+].[K+].[CH2:33]([S:36](Cl)(=[O:38])=[O:37])[CH2:34][CH3:35]>C(Cl)Cl.[Cl-].C([N+](CC)(CC)CC)C1C=CC=CC=1>... | 1 |
BrC1C2N(N=C(Cl)N=2)C=CC=1.[F:12][C:13]1[CH:20]=[CH:19][C:16]([CH2:17][NH2:18])=[CH:15][CH:14]=1.Cl[C:22]1[N:39]=[C:25]2[C:26]([NH:30][CH2:31][C:32]3[CH:37]=[CH:36][C:35]([F:38])=[CH:34][CH:33]=3)=[CH:27][CH:28]=[CH:29][N:24]2[N:23]=1.[CH3:40][N:41]1[CH2:46][CH2:45][N:44]([C:47]2[CH:48]=[C:49]([CH:51]=[CH:52][CH:53]=2)[... | 1 |
[NH2:1][C:2]1[CH:31]=[CH:30][C:5]([CH2:6][C:7]2[NH:15][C:14]3[C:13](=[O:16])[N:12]([CH2:17][C:18]4[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=4[F:24])[C:11](=[O:25])[N:10]([CH2:26][CH2:27][CH2:28][CH3:29])[C:9]=3[N:8]=2)=[CH:4][CH:3]=1.[CH3:32][O:33][C:34]1[CH:39]=[C:38]([CH3:40])[C:37]([S:41](Cl)(=[O:43])=[O:42])=[C:36]([CH3... | 1 |
CN1C(=NC(=CC1=O)N1CCOCC1)CC(=O)[O-].[Na+].FC(OC1=C2CCN(C2=CC=C1)C(CC1=NC(=CC(N1)=O)N1CCOCC1)=O)F>N(C)(C)C=O.c1ccncc1.Cl.CN(CCCN=C=NCC)C>CN1C(=NC(=CC1=O)N1CCOCC1)CC(=O)N1CCC2=C(C=CC=C12)CN1CCN(CC1)C | 3 |
[Br:1][C:2]1[C:7]([F:8])=[CH:6][C:5]([CH2:9][OH:10])=[C:4]([Cl:11])[CH:3]=1.N12CCCN=C1CCCCC2.[Cl:23][C:24]([Cl:28])([Cl:27])[C:25]#[N:26]>C(Cl)Cl>[Cl:23][C:24]([Cl:28])([Cl:27])[C:25](=[NH:26])[O:10][CH2:9][C:5]1[CH:6]=[C:7]([F:8])[C:2]([Br:1])=[CH:3][C:4]=1[Cl:11] | 1 |
[Cl:1][C:2]1[N:10]=[C:9]2[C:5]([N:6]=[CH:7][N:8]2C2CCCCO2)=[C:4]([NH:17][CH:18]([C:20]2[N:21]([C:32]3[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=3)[C:22](=[O:31])[C:23]3[C:28]([CH:29]=2)=[CH:27][CH:26]=[CH:25][C:24]=3[CH3:30])[CH3:19])[N:3]=1.C([O-])(O)=O.[Na+].[Cl:43][C:44]1[N:52]=[C:51]2[C:47]([N:48]=[CH:49][NH:50]2)=[C:46... | 1 |
ClC1=C(N=NC(=C1)Cl)C(=O)NC([2H])([2H])[2H].COC1=C(N)C=CC=C1C1=NC=C(C=N1)C1COCC1>O.C1CCCO1.Cl.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>ClC1=CC(=C(N=N1)C(=O)NC([2H])([2H])[2H])NC1=C(C(=CC=C1)C1=NC=C(C=N1)C1COCC1)OC | 3 |
C(#N)C1=CC=C(C=C1)C=1N=C(SC1)NC(/C=C/C(=O)OC)(C)C>>CC1(N(C(C=C1)=O)C=1SC=C(N1)C1=CC=C(C#N)C=C1)C | 5 |
[NH2:1][C:2]1[N:7]=[CH:6][C:5]([C:8]([OH:10])=O)=[CH:4][C:3]=1[O:11][C@@H:12]1[C:16]([F:18])([F:17])[CH2:15][N:14]([C:19](=[O:32])[CH2:20][C:21]2[CH:26]=[CH:25][C:24]([O:27][C:28]([F:31])([F:30])[F:29])=[CH:23][CH:22]=2)[CH2:13]1.Cl.CN.[CH2:36]([N:38](CC)CC)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>CN(C=... | 2 |
[CH2:1]([O:8][C:9]([NH:11][C@H:12]([C:16]([OH:18])=O)[CH:13]([CH3:15])[CH3:14])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.ON1C2C=CC=CC=2N=N1.Cl.[CH3:31][O:32][C:33](=[O:39])[C@@H:34]1[CH2:38][CH2:37][CH2:36][NH:35]1.Cl.CN(C)CCCN=C=NCC>CN(C)C=O.C(N(CC)CC)C>[CH3:31][O:32][C:33](=[O:39])[C@@H:34]1[CH2:38][CH2:37][... | 1 |
CC1=C(C(=CC=C1)C)C=1N=NC(=CC1)OC>N.I>CC1=C(C(=CC=C1)C)C1=CC=C(N=N1)O | 3 |
C(O[C@H:5]1[C@@H:10]([N:11]2[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12]2)[CH2:9][C@H:8]2[C@H:17]3[C@H:27]([CH2:28][CH2:29][C@:6]12[CH3:7])[C@:25]1([CH3:26])[C@H](CCC(=O)[CH2:24]1)CC3)(=O)C.[OH2:31]>N1CCCCC1.C(O)=O>[N:11]1([C@H:10]2[CH2:24][C@@:25]3([CH3:26])[C@@H:6]([CH2:29][CH2:28][C@@H:17]4[C@@H:27]3[CH2:28][CH2:29][C@@... | 1 |
[C:1](N1C=CN=C1)(N1C=CN=C1)=[O:2].[NH2:13][C:14]1[CH:15]=[C:16]([CH:21]=[CH:22][C:23]=1[NH2:24])[C:17]([O:19][CH3:20])=[O:18].O>C1COCC1>[CH3:20][O:19][C:17]([C:16]1[CH:21]=[CH:22][C:23]2[NH:24][C:1](=[O:2])[NH:13][C:14]=2[CH:15]=1)=[O:18] | 1 |
NCCCN1CCCCC1.ClC1=CC(=NC2=CC=NC=C12)C1=CC=C(S1)/C=C/C(=O)N(CC)CC>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>C(C)N(C(\C=C\C=1SC(=CC1)C1=NC2=CC=NC=C2C(=C1)NCCCN1CCCCC1)=O)CC | 3 |
[H-].[Na+].[C:3]1([OH:9])[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[CH2:10]([C:12]1[CH:19]=[CH:18][C:15]([CH2:16]Cl)=[CH:14][CH:13]=1)[CH3:11]>C1(C)C=CC=CC=1>[CH2:10]([C:12]1[CH:19]=[CH:18][C:15]([CH2:16][C:4]2[CH:5]=[CH:6][CH:7]=[CH:8][C:3]=2[OH:9])=[CH:14][CH:13]=1)[CH3:11] | 1 |
[CH2:1]([C:8]1[S:9][CH:10]=[CH:11][CH:12]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Br:13][C:14]1[CH:15]=[N:16][C:17]([Cl:20])=[N:18][CH:19]=1>>[CH2:1]([C:8]1[S:9][C:10]([C:15]2[C:14]([Br:13])=[CH:19][N:18]=[C:17]([Cl:20])[N:16]=2)=[CH:11][CH:12]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
ClC1=C(C=C(C=C1)OC)C1=CC(=C(S1)C(=O)OC)NC(=O)NC1=CN=CC2=CC=C(C=C12)C(=O)OC>CCO[H].CS(=O)C.CC[O-].[Na+]>ClC1=C(C=C(C=C1)OC)C1=CC=2NC(N(C(C2S1)=O)C1=CN=CC2=CC=C(C=C12)C(=O)OCC)=O | 3 |
[Br:1][C:2]1[S:11][C:5]2[N:6]=[CH:7][NH:8][C:9](=O)[C:4]=2[CH:3]=1.P(Cl)(Cl)([Cl:14])=O>>[Br:1][C:2]1[S:11][C:5]2[N:6]=[CH:7][N:8]=[C:9]([Cl:14])[C:4]=2[CH:3]=1 | 1 |
NC1=C(C=CC=C1)SC([C@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC)C1=C(C=CC(=C1)F)F>>FC1=C(C=C(C=C1)F)[C@@H]1SC2=C(NC([C@@H]1NC(OCC1=CC=CC=C1)=O)=O)C=CC=C2 | 5 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C1=NC=NC(=C1)OC>Cl.O1CCOCC1>COC1=NC=NC(=C1)C1CCNCC1 | 3 |
C([O:3][C:4](=[O:22])[CH2:5][O:6][C:7]1[CH:12]=[CH:11][C:10]([Br:13])=[CH:9][C:8]=1[CH2:14][NH:15][CH2:16][C:17]([O:19]CC)=O)C.[CH2:23]([N:31]=[C:32]=[O:33])[CH2:24][C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=1>>[Br:13][C:10]1[CH:11]=[CH:12][C:7]([O:6][CH2:5][C:4]([OH:3])=[O:22])=[C:8]([CH2:14][N:15]2[CH2:16][C:17](=[... | 1 |
C(C)OC(OCC)OCC.NC1=C(C(=O)OC)C=C(C(=C1F)N)N>>COC(=O)C1=CC2=C(N=CN2)C(=C1N)F | 5 |
[F:1][C:2]1[CH:30]=[CH:29][C:5]([CH2:6][N:7]2[CH2:12][CH2:11][CH2:10][CH2:9][C@@H:8]2[C:13]([NH:15][C:16]2([C:19]3[CH:28]=[CH:27][C:22]([C:23]([O:25]C)=[O:24])=[CH:21][CH:20]=3)[CH2:18][CH2:17]2)=[O:14])=[CH:4][C:3]=1[CH3:31].O[Li].O>>[F:1][C:2]1[CH:30]=[CH:29][C:5]([CH2:6][N:7]2[CH2:12][CH2:11][CH2:10][CH2:9][C@@H:8]2... | 1 |
FC1=CC=C2C(=CN(C2=C1)C(=O)OC(C)(C)C)B1OC(C(O1)(C)C)(C)C.BrC=1C=CC2=C(CN(S2(=O)=O)C2CCN(CC2)C(=O)OC(C)(C)C)C1>>C(C)(C)(C)OC(=O)N1CCC(CC1)N1S(C2=C(C1)C=C(C=C2)C2=CN(C1=CC(=CC=C21)F)C(=O)OC(C)(C)C)(=O)=O | 5 |
S([C:5]1[CH:11]=[CH:10][C:8]([CH3:9])=[CH:7][CH:6]=1)([O-])(=O)=O.[NH2:12][C@@H:13]([CH3:25])[C:14]([O:16][C@H:17]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH3:18])=[O:15].[P:26](Cl)(Cl)(=[O:39])[O:27]OC1C2C(=CC=CC=2)C=CC=1.C(N([CH2:47][CH3:48])CC)C.Cl[CH2:50][Cl:51]>>[Cl:51][C:50]1[CH:48]=[CH:47][C:10]2[C:8](=[... | 1 |
ClC(=O)OC.CC1=CC=C(C=C1)S(=O)(=O)OC1CCNCC1>ClCCl.C(C)(C)N(C(C)C)CC>S(=O)(=O)(C1=CC=C(C)C=C1)OC1CCN(CC1)C(=O)OC | 3 |
CN(C=1C=C(C=C2C=C(NC12)C=1SC(CN1)CN1CCSCC1)OCC(=O)OCC)S(=O)(=O)C1=NC=CC=C1>C1CCCO1.CCO[H].[OH-].[Na+]>CN(C=1C=C(C=C2C=C(NC12)C=1SC(CN1)CN1CCSCC1)OCC(=O)O)S(=O)(=O)C1=NC=CC=C1 | 3 |
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