smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrCC1=C(C=C(C=C1)Cl)F.FC(OC1=CC=C(C=C1)C=1C=CC(=NC1)C=O)(F)F>C(C)OCC.[Mg]>ClC1=CC(=C(C=C1)CC(O)C1=NC=C(C=C1)C1=CC=C(C=C1)OC(F)(F)F)F | 3 |
O.C(OC([NH:12][C@@H:13]1[CH2:21][C:20]2[C:15](=[CH:16][CH:17]=[C:18]([CH2:22][N:23]3[C:27]([C:28]([F:31])([F:30])[F:29])=[C:26]([C:32]([O:34][CH2:35][CH3:36])=[O:33])[CH:25]=[N:24]3)[CH:19]=2)[CH2:14]1)=O)C1C=CC=CC=1.C(Cl)[Cl:38].Cl>C(O)C.[OH-].[Pd+2].[OH-]>[ClH:38].[NH2:12][C@@H:13]1[CH2:21][C:20]2[C:15](=[CH:16][CH:1... | 1 |
ClC1=C(C(=O)Cl)C=C(C=C1)[N+](=O)[O-].NC1=NC2=C(N1C)C=CC=C2>CN(C(C)=O)C>CN1C(=NC2=C1C=CC=C2)NC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl | 3 |
ClC(=O)OC1=CC=CC=C1.BrC=1C=CC=2N(C1)C=C(N2)N>C1CCCO1.N1=C(C=C(C=C1C)C)C>C1(=CC=CC=C1)OC(NC=1N=C2N(C=C(C=C2)Br)C1)=O | 3 |
IC=1C(=CC2=C(OCO2)C1)SC=1NC2=NC=NC(=C2N1)N.BrCCNS(=O)(=O)C(C)(C)C>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>NC1=C2N=C(N(C2=NC=N1)CCNS(=O)(=O)C(C)(C)C)SC1=CC2=C(OCO2)C=C1I | 3 |
[C:1](Cl)(=[O:3])[CH3:2].[CH:5]([C:8]1[CH:13]=[CH:12][C:11]([CH:14]([CH3:16])[CH3:15])=[CH:10][CH:9]=1)([CH3:7])[CH3:6].[Cl-].[Cl-].[Cl-].[Al+3].Cl>C(=S)=S>[C:1]([C:12]1[CH:13]=[C:8]([CH:5]([CH3:6])[CH3:7])[CH:9]=[CH:10][C:11]=1[CH:14]([CH3:16])[CH3:15])(=[O:3])[CH3:2] | 1 |
S([CH:11]1[CH2:45][CH2:44][C@@:43]2([CH3:46])[C:13](=[CH:14][CH2:15][C@@H:16]3[C@@H:42]2[CH2:41][CH2:40][C@@:39]2([CH3:47])[C@H:17]3[CH2:18][C@H:19]([OH:48])[C@@H:20]2[C@H:21]([CH3:38])[CH2:22][CH2:23][CH2:24][C@@H:25]([CH3:37])[CH2:26]S(C2C=CC(C)=CC=2)(=O)=O)[CH2:12]1)(C1C=CC(C)=CC=1)(=O)=O.C([BH-](CC)CC)C.[Li+].O>O1C... | 2 |
C(C)OC(C(C)(C)C1=CC=C(C=C1)CN(S(=O)(=O)C=1C=NC=CC1)CC1=CC(=CC=C1)OCC(=O)OC(C)(C)C)=O>CO[H].[OH-].[Na+]>C(C)OC(C(C)(C)C1=CC=C(C=C1)CN(S(=O)(=O)C=1C=NC=CC1)CC1=CC(=CC=C1)OCC(=O)O)=O | 3 |
Cl[C:2]1[CH:7]=[C:6]([Cl:8])[N:5]=[CH:4][N:3]=1.[CH3:9][NH2:10].C(O)C.O>C(O)(C)C>[Cl:8][C:6]1[N:5]=[CH:4][N:3]=[C:2]([NH:10][CH3:9])[CH:7]=1 | 1 |
C(=O)(O)C1=C(N=C2N1C=CC1=C(C=CC=C21)Cl)C>ClS(Cl)=O>Cl.ClC1=C2C=CN3C(C2=CC=C1)=NC(=C3C(=O)Cl)C | 3 |
[C:1]1([C:7]2[N:11]([S:12]([C:15]3[CH:20]=[CH:19][CH:18]=[C:17]([C:21]([CH3:24])([OH:23])[CH3:22])[CH:16]=3)(=[O:14])=[O:13])[CH:10]=[C:9]([CH2:25][NH:26][C:27](=O)OC(C)(C)C)[CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(OCC)(=O)C.Cl>C(O)C>[CH3:27][NH:26][CH2:25][C:9]1[CH:8]=[C:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=... | 1 |
ClCC=O.COC=1C=C2C(=CN(C2=CC1)C)C1=CC=2C(=NC=C(N2)N)N1COCC[Si](C)(C)C>CCO[H]>COC=1C=C2C(=CN(C2=CC1)C)C1=CC2=C(N=CC=3N2C=CN3)N1COCC[Si](C)(C)C | 3 |
FC1=C(C#N)C=C(C=C1)C=1N=NC(=CC1C)NCC(C)(C)C1=CC=C(C=C1)F>>FC1=CC=C(C=C1)C(CNC1=CC(=C(N=N1)C=1C=C(C(=O)N)C=CC1)C)(C)C | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CSC=1C=C2CNC(C2=CC1)=O>CC#N.C1(=CC=NC=C1)N(C)C.C(C)(=O)OCC>CSC=1C=C2CN(C(C2=CC1)=O)C(=O)OC(C)(C)C | 3 |
C1(CC1)C(=O)Cl.BrC=1C=CC2=C(C=CC3=C(NC2)C=CC(=C3)Cl)C1>>BrC=1C=CC2=C(C=CC3=C(N(C2)C(=O)C2CC2)C=CC(=C3)Cl)C1 | 5 |
FC1=C(C=CC=C1F)CSC1=NC=2NC(C=NC2C(=N1)N[C@@H](CO)C)=O>CC#N.S(=O)(=O)(O[O-])[O-].[K+].[K+]>FC1=C(C=CC=C1F)CS(=O)(=O)C1=NC=2NC(C=NC2C(=N1)N[C@@H](CO)C)=O | 3 |
BrCCCOC1OCCCC1.ClC=1C=C(C=NC1F)O>>ClC=1C(=NC=C(C1)OCCCOC1OCCCC1)F | 5 |
FC1=CC=C(C=C1)C(C(C(=O)OCC)CC1=CC(=CC=C1)OC(C)(C)C)=O>C(C)OCC.[Na+].[BH4-].[Cl-].[Zn+2].[Cl-]>C(C)(C)(C)OC=1C=C(CC(C(=O)OCC)C(O)C2=CC=C(C=C2)F)C=CC1 | 3 |
C(C)(C)(C)OC(=O)N1[C@H](C[C@H](C1)O[Si](C)(C)C(C)(C)C)C(NC1=C(C=C(C=C1)C1=C(C=CC=C1)S(=O)(=O)C)F)=O>ClCCl.C(=O)(C(F)(F)F)O>FC=1C=C(C=CC1NC(=O)[C@@H]1NC[C@@H](C1)O)C1=C(C=CC=C1)S(=O)(=O)C | 3 |
FC1=CC=C(C=C1)B(O)O.C(C)OC(CCCOC1=C(C(=CC=C1)CCCCCCOC1=CC(=CC(=C1)OCC)Br)CCC(=O)OCC)=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]>C(C)OC(CCCOC1=C(C(=CC=C1)CCCCCCOC=1C=C(C=C(C1)OCC)C1=CC=C(C=C1)F)CCC(=O)OCC)=O | 3 |
FC1=CC=C(C=C1)S(=O)(=O)Cl.NC1=C(C=C(C=C1)N1CCN(CCC1)C(=O)OC(C)(C)C)NS(=O)(=O)C>>Cl.N1(CCNCCC1)C1=CC(=C(C=C1)NS(=O)(=O)C1=CC=C(C=C1)F)NS(=O)(=O)C | 3 |
CC=1C=CC=C2C=CN=C(C12)N(C(C1=NC=C(C=C1)[N+](=O)[O-])=O)[C@H]1CN(CCC1)C(=O)OC(C)(C)C>C1CCCO1.[HH].[Pd]>NC=1C=CC(=NC1)C(=O)N(C1=NC=CC2=CC=CC(=C12)C)[C@H]1CN(CCC1)C(=O)OC(C)(C)C | 3 |
C(CCCCCCC)C1=CC=C(S1)C=1SC=CC1.BrC1=C(C(=C(C=2C1=NSN2)C=2SC=CC2)OCCCCCCCC)OCCCCCCCC>>C(CCCCCCC)C1=CC=C(S1)C=1SC(=CC1)C1=C(C(=C(C=2C1=NSN2)C=2SC=CC2)OCCCCCCCC)OCCCCCCCC | 5 |
C(C=C)(=O)Cl.CC1=C(N)C(=CC=C1)C>C(C)OCC.CCN(CC)CC.Cl>CC1=C(C(=CC=C1)C)NC(C=C)=O | 3 |
ClC1=CC=C(CN2C(N=C(N=C2)N2CC(C(CC2)(O)C2=CC=C(C=C2)F)O)=O)C=C1>>ClC1=CC=C(CN2C(N=C(N=C2)N2CC(C(CC2)C2=CC=C(C=C2)F)=O)=O)C=C1 | 5 |
Cl[C:2]1[N:7]=[C:6]([NH:8][C:9]([CH:11]2[CH2:13][CH2:12]2)=[O:10])[CH:5]=[N:4][C:3]=1[C:14]1[CH:19]=[CH:18][N+:17]([O-:20])=[CH:16][C:15]=1[F:21].[N:22]1[CH:27]=[CH:26][CH:25]=[C:24](B(O)O)[CH:23]=1.C([O-])([O-])=O.[Cs+].[Cs+].O1CCOCC1>O>[F:21][C:15]1[CH:16]=[N+:17]([O-:20])[CH:18]=[CH:19][C:14]=1[C:3]1[N:4]=[CH:5][C:6... | 1 |
[NH2:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([N+:9]([O-:11])=[O:10])=[CH:4][C:3]=1[C:12]#[C:13][C:14]([CH3:22])([CH3:21])[CH2:15][C:16]([O:18][CH2:19][CH3:20])=[O:17].C(OCC)(=O)C>CC#N.Cl[Pd]Cl>[F:8][C:6]1[CH:7]=[C:2]2[C:3]([CH:12]=[C:13]([C:14]([CH3:21])([CH3:22])[CH2:15][C:16]([O:18][CH2:19][CH3:20])=[O:17])[NH:1]2)=[CH:4][C... | 1 |
[CH:1]1([C:4]2[N:5]=[C:6]3[CH:11]=[CH:10][C:9]([N:12]4[CH:17]=[CH:16][C:15]([OH:18])=[CH:14][C:13]4=[O:19])=[CH:8][N:7]3[C:20]=2[CH3:21])[CH2:3][CH2:2]1.[F:22][C:23]1[CH:24]=[C:25]([CH2:30]O)[CH:26]=[CH:27][C:28]=1[F:29].C(P(CCCC)CCCC)CCC.N(C(N1CCCCC1)=O)=NC(N1CCCCC1)=O>C1COCC1>[CH:1]1([C:4]2[N:5]=[C:6]3[CH:11]=[CH:10]... | 1 |
[CH2:1]([OH:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl[C:10]1[C:15]([C:16]#[N:17])=[CH:14][CH:13]=[CH:12][N:11]=1.CN(C)C=O.[H-].[Na+]>O>[CH2:1]([O:8][C:10]1[N:11]=[CH:12][CH:13]=[CH:14][C:15]=1[C:16]#[N:17])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][NH:11][CH:12]1[CH2:17][CH2:16][CH:15]([CH2:18][C:19]([O:21][CH2:22][CH3:23])=[O:20])[CH2:14][CH2:13]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].C=O.[C:26](O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+].C(=O)([O-])[O-].[Na+].[Na+]>ClCCl.C(OCC)(=O)C>[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][N:11]... | 1 |
NC1=C(C(=O)O)C(=CC=C1)Cl>C1(=CC=CC=C1)C.O.[OH-].[K+].C(=O)(Cl)Cl>ClC1=CC=CC2=C1C(OC(N2)=O)=O | 3 |
O=C1NC=CC(=N1)C(=O)O>>O=C1NC=CC(=N1)C(=O)OC | 5 |
[CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]([NH:18][C:19]1[CH:25]=[CH:24][N:23]([C@@H:26]2[O:30][C@H:29]([CH2:31][OH:32])[C@@H:28]([OH:33])[C@@H:27]2C#N)[C:21](=[O:22])[N:20]=1)=[O:17].[C@@H]1(N2C=CC(N)=NC2=O)O[C@H](CO)[C@@H](O)[C@H]1[OH:38].C(OC... | 1 |
Br[C:2]1[CH:3]=[N:4][C:5]([O:8][CH2:9][CH2:10][O:11][C:12]2[N:17]=[CH:16][N:15]=[C:14]([NH:18][S:19]([C:22]3[CH:27]=[CH:26][C:25]([C:28]([CH3:31])([CH3:30])[CH3:29])=[CH:24][CH:23]=3)(=[O:21])=[O:20])[C:13]=2[C:32]2[CH:37]=[CH:36][C:35]([CH3:38])=[CH:34][CH:33]=2)=[N:6][CH:7]=1.C([Li])CCC.[CH3:44][C:45]([CH3:47])=[O:46... | 1 |
[CH3:1][O:2][C:3](=[O:13])[C@H:4]([CH2:9][CH:10]([CH3:12])[CH3:11])[CH2:5][C:6]([OH:8])=O.[CH3:14][O:15][C:16]1[CH:21]=[C:20]([O:22][CH3:23])[CH:19]=[CH:18][C:17]=1[CH2:24][NH:25][O:26][CH2:27][C:28]1[CH:33]=[CH:32][C:31]([O:34][CH3:35])=[CH:30][CH:29]=1.CCN=C=NCCCN(C)C.Cl.OC1C2N=NNC=2C=CC=1.C(N(C(C)C)CC)(C)C>C(Cl)Cl>[... | 2 |
FC(CC(C(=O)O)C1=CC=C(C=C1)F)F.Cl.N1=C(C=CC=C1)C1=C(NC2=NC=CN=C21)C2=CC(=NC=C2)N>C(C)(C)N(C(C)C)CC.CN(C(C)=O)C.C(O)([O-])=O.[Na+].C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>FC(CC(C(=O)NC1=NC=CC(=C1)C1=C(C=2C(=NC=CN2)N1)C1=NC=CC=C1)C1=CC=C(C=C1)F)F | 3 |
C([N:3](CC)CC)C.Cl.[C:9]([O:13][C:14](=[O:24])[C@H:15]([CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[NH2:16])([CH3:12])([CH3:11])[CH3:10].[C:25](N1C=CN=C1)([N:27]1[CH:31]=CN=C1)=[O:26].CNN>C(Cl)Cl.C(Cl)(Cl)Cl.CO>[C:9]([O:13][C:14](=[O:24])[C@H:15]([CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[NH:16]... | 1 |
C#CC.BrC=1C(=C(C(=O)OC)C=C(C1)F)O>[Cu]I.N(C)(C)C=O.CC(=O)C.Cl[Pd]Cl>FC=1C=C(C2=C(C=C(O2)C)C1)C(=O)OC | 3 |
FC1=CC=C(C(=O)Cl)C=C1.NC1CC2=CC=CC=C2C1>ClCCl.c1ccncc1>FC1=CC=C(C(=O)NC2CC3=CC=CC=C3C2)C=C1 | 3 |
[F:1][C:2]1[CH:20]=[C:19]([N+:21]([O-])=O)[CH:18]=[CH:17][C:3]=1[N:4]([CH2:11][CH2:12][O:13][CH2:14][CH2:15][CH3:16])[CH2:5][CH2:6][O:7][CH2:8][CH2:9][CH3:10]>CO.[Pd]>[F:1][C:2]1[CH:20]=[C:19]([NH2:21])[CH:18]=[CH:17][C:3]=1[N:4]([CH2:11][CH2:12][O:13][CH2:14][CH2:15][CH3:16])[CH2:5][CH2:6][O:7][CH2:8][CH2:9][CH3:10] | 1 |
C1(CC1)C=1N=CNC1.BrC1=CC=C(C=C1)[C@H](C)NC1=NC(=NC(=C1)C)C>[Cu]I.N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C1(CC1)C=1N=CN(C1)C1=CC=C(C=C1)[C@H](C)NC1=NC(=NC(=C1)C)C | 3 |
C1(=CC=CC=C1)C=O.S1C=NC2=C1C=CC=C2>C1CCCO1.C(CCC)[Li]>S1C(=NC2=C1C=CC=C2)C(O)C2=CC=CC=C2 | 3 |
O1CCCC=C1.IC1=CC=2C=3C(C(NC2C=C1)=O)=C(NN3)C>>IC1=CC=2C=3C(C(NC2C=C1)=O)=C(N(N3)C3OCCCC3)C | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:11]([C:14]2[NH:15][CH:16]=[CH:17][CH:18]=2)([CH3:13])[CH3:12])[CH:5]=[C:6]([N+:8]([O-:10])=[O:9])[CH:7]=1.[H-].[Na+].[CH2:21](I)[CH3:22]>CN(C=O)C>[Cl:1][C:2]1[CH:3]=[C:4]([C:11]([C:14]2[N:15]([CH2:21][CH3:22])[CH:16]=[CH:17][CH:18]=2)([CH3:13])[CH3:12])[CH:5]=[C:6]([N+:8]([O-:10])=[O:9])[CH:... | 2 |
ClC=1C=CC2=C(N(C(=N2)CC)C=2C(=C(CNC3=CC4=C([C@@H](CO4)CC(=O)OC)C=C3)C=CC2)C)C1>C1CCCO1.CO[H].[OH-].[Na+]>ClC=1C=CC2=C(N(C(=N2)CC)C=2C(=C(CNC3=CC4=C([C@@H](CO4)CC(=O)O)C=C3)C=CC2)C)C1 | 3 |
CN1CCNCC1.BrC1=CN=C2N1N=C(C=C2)C2=CC=C(C(=O)O)C=C2>N(C)(C)C=O.CN1CCOCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>N1C=CC2=CC(=CC=C12)C1=CN=C2N1N=C(C=C2)C2=CC=C(C=C2)C(=O)N2CCN(CC2)C | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:9](=O)[CH3:10])[CH:6]=[CH:7][CH:8]=1.[CH3:12][O:13][C:14](=[O:35])[CH:15]=P(C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>C1(C)C=CC=CC=1>[CH3:12][O:13][C:14](=[O:35])[CH:15]=[C:9]([C:5]1[CH:6]=[CH:7][CH:8]=[C:3]([O:2][CH3:1])[CH:4]=1)[CH3:10] | 1 |
BrCC1=CC=C(C=C1)CBr>CC(=O)C.[N-]=[N+]=[N-].[Na+]>C(#N)N=NCC1=CC=C(C=C1)CN=NC#N | 3 |
ClC=1C=C(C(=O)Cl)C=CC1.NC=1C(=NC=C(C1)Br)N1CCC(CC1)CC(=O)N1CCN(CCC1)C>CC#N>BrC=1C=C(C(=NC1)N1CCC(CC1)CC(=O)N1CCN(CCC1)C)NC(C1=CC(=CC=C1)Cl)=O | 3 |
C(CC1=CC=CC=C1)OCC(=O)O>C(C)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(CC1=CC=CC=C1)OCCO | 3 |
C([O:8][C@@:9]1([C:42]([F:45])([F:44])[F:43])[CH2:33][C@H:13]2[CH2:14][CH2:15][CH2:16][C:17]3[C:18](=[CH:19][C:20]4[CH:21]=[N:22][N:23]([C:26]5[CH:31]=[CH:30][C:29]([F:32])=[CH:28][CH:27]=5)[C:24]=4[CH:25]=3)[C@:12]2([CH2:34][N:35]2[CH2:39][CH2:38][CH2:37][S:36]2(=[O:41])=[O:40])[CH2:11][CH2:10]1)C1C=CC=CC=1.B(Br)(Br)B... | 1 |
[N:1]1[C:5]2[C:6]3[CH:12]=[CH:11][S:10][C:7]=3[CH2:8][CH2:9][C:4]=2[S:3][C:2]=1[NH2:13].[Cl:14][C:15]1[C:16]([CH3:25])=[C:17]([S:21](Cl)(=[O:23])=[O:22])[CH:18]=[CH:19][CH:20]=1>>[Cl:14][C:15]1[C:16]([CH3:25])=[C:17]([S:21]([NH:13][C:2]2[S:3][C:4]3[CH2:9][CH2:8][C:7]4[S:10][CH:11]=[CH:12][C:6]=4[C:5]=3[N:1]=2)(=[O:23])... | 1 |
[N+](=O)([O-])C=1C=NC2=CC=CC=C2C1NCC1(CCCCC1)NC(OC(C)(C)C)=O>C1(=CC=CC=C1)C.[HH].[Pt]>NC=1C=NC2=CC=CC=C2C1NCC1(CCCCC1)NC(OC(C)(C)C)=O | 3 |
CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)OC.BrCC1=C(C(=O)OC)C=CC(=N1)C1=CC=C(C=C1)Br>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[I-].[Na+]>BrC1=CC=C(C=C1)C1=NC(=C(C(=O)OC)C=C1)CN(S(=O)(=O)C1=CC=C(C=C1)C)CC(=O)OC | 3 |
C(C1=CC=CC=C1)ON(C=O)C([C@@H]([C@@H]([C@@H](CO[Si](C(C)C)(C(C)C)C(C)C)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>>C(C1=CC=CC=C1)ON(C=O)C([C@@H]([C@@H]([C@@H](CO)OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)COC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 | 5 |
FC(F)(F)S(O[C:7]1[CH:12]=[C:11]([CH3:13])[N:10]([CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([F:21])[CH:16]=2)[C:9](=[O:22])[C:8]=1[Br:23])(=O)=O.[C:26]1([C:32]#[CH:33])[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>CN(C=O)C>[Br:23][C:8]1[C:9](=[O:22])[N:10]([CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[C:17]([F:21])[CH:16]=2)[C:11]... | 2 |
BrC=1C=CC(=C(C1)NCCCOC)[N+](=O)[O-]>>BrC=1C=C(C(=CC1)N)NCCCOC | 5 |
C(C)(C)(C)OC(=O)N1CC(C(CC1)=O)Br.N(=[N+]=[N-])CCCC1(SC(=NN1C(N)=S)C1=C(C=CC(=C1)F)F)C1=CC=CC=C1>>N(=[N+]=[N-])CCCC1(SC(=NN1C=1SC=2CN(CCC2N1)C(=O)OC(C)(C)C)C1=C(C=CC(=C1)F)F)C1=CC=CC=C1 | 5 |
CN(C)CC=1C=C(C=CC1)NC(=O)[C@@H]([C@@H](C)C1=CNC2=CC=CC=C12)NC(=O)N1CCN(CC1)C1=C(C=C(C=C1)F)C=O>CO[H].C([O-])([O-])=O.[K+].[K+].C1(=CC=C(C=C1)S(=O)(=O)C[N+]#[C-])C>CN(C)CC=1C=C(C=CC1)NC(=O)[C@@H]([C@@H](C)C1=CNC2=CC=CC=C12)NC(=O)N1CCN(CC1)C1=C(C=C(C=C1)F)C1=CN=CO1 | 3 |
C(C)(=O)O[C@@H](C(=O)O)C.ClC1=CC=C2C(=C(NC2=C1Cl)CN)C=1C=NNC1>N(C)(C)C=O.O.CO[H].C([O-])([O-])=O.[K+].[K+].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>ClC1=CC=C2C(=C(NC2=C1Cl)CNC([C@@H](C)O)=O)C=1C=NNC1 | 3 |
ON1C(C=2C(C1=O)=CC=CC2)=O.CSCCCl>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[I-].[K+]>CSCCON1C(C2=CC=CC=C2C1=O)=O | 3 |
[C:1]([N:20]1[CH:24]=[C:23]([C:25]2[CH:29]=[C:28]([C:30](O)=[O:31])[NH:27][N:26]=2)[N:22]=[CH:21]1)([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)([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.[NH2:33][C@@H:34]([CH3:50])[CH2:35][N:36]1[CH:40]=[CH:39][C:38]([C:41]2[CH:48]=[CH:47]... | 1 |
[S:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6](=[O:15])[CH2:7][C:8]([C:10]1[S:11][CH:12]=[CH:13][CH:14]=1)=[O:9].[CH2:16]([O:18][C:19](=[O:22])[CH2:20]Br)[CH3:17]>>[CH2:16]([O:18][C:19](=[O:22])[CH2:20][CH:7]([C:8]([C:10]1[S:11][CH:12]=[CH:13][CH:14]=1)=[O:9])[C:6]([C:2]1[S:1][CH:5]=[CH:4][CH:3]=1)=[O:15])[CH3:17] | 1 |
C(C)I.ClC=1C=C(C=2C=CN(C2C1)C=1NC(NC(C1C(C)C)=O)=O)C#N>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)N1C(NC(C(=C1N1C=CC=2C(=CC(=CC12)C)C#N)C(C)C)=O)=O | 3 |
[O:1]=[C:2]1[NH:7][CH:6]=[N:5][C:4]2[N:8]([C:11]3[CH:12]=[C:13]([CH2:17][C:18]([OH:20])=[O:19])[CH:14]=[CH:15][CH:16]=3)[N:9]=[CH:10][C:3]1=2.FC(F)(F)C(O)=O.FC1C=CC(N2C3N=CN(CC4(O)CCNCC4)C(=O)C=3C=N2)=CC=1.N(C1C=C(CC(OC)=O)C=CC=1)N.C(=O)([O-])[O-].[Cs+].[Cs+].[C:72]1([C:78]([N:80]2[CH2:87][CH2:86][C:83]3([O:85][CH2:84]... | 2 |
[Br-].C[Mg+].N1=C(C=CC2=CC=CC=C12)COC1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)OCC1=NC2=CC=CC=C2C=C1>C1CCCO1>N1=C(C=CC2=CC=CC=C12)COC1=CC=C(C=C1)C(C)(O)C1=CC=C(C=C1)OCC1=NC2=CC=CC=C2C=C1 | 3 |
Br[C:2]1[CH:3]=[C:4]([CH:8]2[O:12][CH2:11][CH2:10][O:9]2)[CH:5]=[CH:6][CH:7]=1.[C:13]1([NH2:23])[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[CH:16]=[CH:15][CH:14]=1.CC(C)([O-])C.[Na+].C(P(C(C)(C)C)C(C)(C)C)(C)(C)C>C1(C)C=CC=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)=O)=CC=1.C1C=CC(/... | 1 |
NC1=NC(=CC2=C1C(N1[C@@H](CO2)CN(CC1)C(=O)OC(C)(C)C)=O)Cl>F[B-](F)(F)F.F[B-](F)(F)F.ClC[N+]12CC[N+](CC1)(CC2)F>C(C)(C)(C)OC(=O)N1C[C@@H]2COC3=C(C(N2CC1)=O)C(=NC(=C3F)Cl)N | 3 |
[CH3:1][C:2]1[N:3]=[C:4]2[C:13]3[NH:12][C@H:11]([C:14]4[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=4)[C@@H:10]([O:20][C:21](=[O:26])[C:22]([CH3:25])([CH3:24])[CH3:23])[C:9](=[O:27])[C:8]=3[CH:7]=[CH:6][N:5]2[C:28]=1[CH3:29].[C:30](Cl)(=[O:32])[CH3:31]>C1(C)C=CC=CC=1>[C:30]([N:12]1[C:13]2[C:4]3=[N:3][C:2]([CH3:1])=[C:28]([CH3... | 1 |
C(C1=CC=CC=C1)N1C[C@@H]([C@@H](CC1)C)N(C1=C(C(=NC=C1)N)[N+](=O)[O-])C>O.[Fe].CCO[H].[Cl-].[NH4+]>C(C1=CC=CC=C1)N1C[C@@H]([C@@H](CC1)C)N(C1=C(C(=NC=C1)N)N)C | 3 |
FC(OC1=C(C=C(C=C1)COC)C1OCCO1)F>>FC(OC1=C(C=O)C=C(C=C1)COC)F | 5 |
NCCC[Si](O[Si](CCCN)(C)C)(C)C>Cl.C(C)(C)O>Cl.Cl.NCCC[Si](O[Si](C)(C)CCCN)(C)C | 3 |
C(C)(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O1)CCl>>C(C)(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O1)C | 5 |
C(C)S.ClC1=CC(=C(C=O)C=C1)F>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>ClC1=CC(=C(C=O)C=C1)SCC | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.C1(CCCCC1)[C@H](C)NC(=O)C1=C(C(=NC2=CC=CC=C12)C=1SC=CC1)CBr>CC#N.C([O-])([O-])=O.[K+].[K+]>C(C)(C)(C)OC(=O)N1CCN(CC1)CC=1C(=NC2=CC=CC=C2C1C(N[C@@H](C)C1CCCCC1)=O)C=1SC=CC1 | 3 |
BrC(C(C)=O)C.COC=1C=C2C(=CC=NC2=CC1OC)OC1=CC=C(C=C1)NC(=S)N>N(C)(C)C=O.CCN(CC)CC>COC=1C=C2C(=CC=NC2=CC1OC)OC1=CC=C(C=C1)NC=1SC(=C(N1)C)C | 3 |
ClC1=C(C=CC=C1)C1=NC=2N(C(N(C(C2N1C1=CC=C(C=C1)Cl)=O)CC(=O)OC)=O)CC1OCCOC1>>ClC1=C(C=CC=C1)C1=NC=2N(C(N(C(C2N1C1=CC=C(C=C1)Cl)=O)CC(=O)O)=O)CC1OCCOC1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([Cl:8])[C:3]=1[NH:9][C:10]1[NH:22][C:21]2[C:16]3[N:17]=[C:18]([CH3:20])[O:19][C:15]=3[C:14]([C:23]([O:25]C)=[O:24])=[CH:13][C:12]=2[N:11]=1.[OH-].[Na+].C(O)(=O)C>CO>[Cl:8][C:4]1[CH:5]=[CH:6][CH:7]=[C:2]([Cl:1])[C:3]=1[NH:9][C:10]1[NH:22][C:21]2[C:16]3[N:17]=[C:18]([CH3:20])[O:19][C... | 1 |
C1(CC1)C1=CC(=C(C(=O)NC2=CC(=C(C=C2)F)OCCO)C=C1C(F)(F)F)OC1=C(C=C(C=C1)F)C>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1>N1(C=NC=C1)C(=O)[O-] | 4 |
C=1(C(=CC=CC1)C=O)C.NC1=CC(=CC=C1)C>>C1(=C(C=CC=C1)C(C#N)NC=1C=C(C=CC1)C)C | 5 |
ClC1=NC=CC(=N1)C.N[C@@H]1[C@H]([C@@H](N(C2=CC=C(C=C12)C#N)C(C(C)C)=O)C1CC1)C>O.[F-].[K+].CS(=O)C.C(C)(C)N(C(C)C)CC.C1COCCOCCOCCOCCOCCO1>C1(CC1)[C@@H]1N(C2=CC=C(C=C2[C@@H]([C@H]1C)NC1=NC=CC(=N1)C)C#N)C(C(C)C)=O | 3 |
[CH3:1][C:2]([CH3:19])([O:4][C:5]([CH2:7][CH:8]([C:14]([O:16][CH2:17][CH3:18])=[O:15])[C:9]([O:11][CH2:12][CH3:13])=[O:10])=[O:6])[CH3:3].[H-].[Na+].[CH3:22][C:23]1[CH:24]=[C:25]([CH:28]=[C:29]([CH3:31])[CH:30]=1)[CH2:26]Br.C(O)(=O)CC(CC(O)=O)(C(O)=O)O>O1CCCC1.O>[CH2:17]([O:16][C:14]([C:8]([C:9]([O:11][CH2:12][CH3:13])... | 1 |
[NH:1]1[CH2:4][CH2:3][C@H:2]1[C:5]([O:7][CH3:8])=[O:6].Cl[C:10]([O:12][CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)=[O:11].C(N(C(C)C)CC)(C)C>ClCCl.CCOCC>[CH3:8][O:7][C:5]([C@@H:2]1[CH2:3][CH2:4][N:1]1[C:10]([O:12][CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)=[O:11])=[O:6] | 1 |
C(C1=CC=CC=C1)N=C=O.CC=1C(=NC=CC1)CN(C1CCNCC1)CC1=NC=CC=C1C>>C(C1=CC=CC=C1)NC(=O)N1CCC(CC1)N(CC1=NC=CC=C1C)CC1=NC=CC=C1C | 5 |
[F:1][C:2]([F:31])([F:30])[C:3]1[CH:4]=[C:5]([NH:9][C:10](=[O:29])[NH:11][C:12]2[CH:17]=[CH:16][C:15]([C:18]3SC(CCC(OC)=O)=NC=3)=[CH:14][CH:13]=2)[CH:6]=[CH:7][CH:8]=1.NC1C=CC(C2[O:43][C:42]([CH2:44][CH2:45][CH2:46][C:47]([O:49][CH3:50])=[O:48])=[N:41][N:40]=2)=CC=1.N(C1C=CC=C(C(F)(F)F)C=1)=C=O>>[F:1][C:2]([F:31])([F:3... | 2 |
CC1C=CN=CC=1N1CCNC1=O.[CH3:14][O:15][C:16](=[O:24])[C:17]1[CH:22]=[CH:21][C:20](Br)=[CH:19][CH:18]=1.N[C@@H]1CCCC[C@H]1N.C(=O)([O-])[O-].[K+].[K+]>[Cu](I)I.O1CCOCC1>[CH3:14][O:15][C:16](=[O:24])[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1 | 2 |
N1=CC(=CC=C1)C=O.NC=1C(=C(C(=O)NC)C=CC1)NC>N(C)(C)C=O.O.S(=O)(=O)(O[O-])[O-].[K+].[K+]>CNC(=O)C1=CC=CC2=C1N(C(=N2)C=2C=NC=CC2)C | 3 |
N1C(=NC2=C1C=CC=C2)CCCN(C(CC2(C1C=C(C(C2)CC1)C=1SC=CC1)O)=O)C>C1(=CC=CC=C1)C.[H-].COCCO[Al+]OCCOC.[Na+].[H-]>N1C(=NC2=C1C=CC=C2)CCCN(CCC2(C1C=C(C(C2)CC1)C=1SC=CC1)O)C | 3 |
[Cl:1][C:2]1[CH:15]=[CH:14][C:5]([CH2:6][N:7]2[CH2:12][CH2:11][CH:10]([NH2:13])[CH2:9][CH2:8]2)=[CH:4][C:3]=1[O:16][CH2:17][CH3:18].[CH3:19][O:20][C:21]1[CH:22]=[C:23]([CH:27]=[C:28]([O:30][CH3:31])[CH:29]=1)[C:24](Cl)=[O:25]>>[Cl:1][C:2]1[CH:15]=[CH:14][C:5]([CH2:6][N:7]2[CH2:12][CH2:11][CH:10]([NH:13][C:24](=[O:25])[... | 1 |
BrCC(=O)NC1=C(C=C(C(=C1)Cl)OC)OC.C(C)OC(CC1=CC=C(C=C1)N1C(NC2=CC=CC=C2C1=O)=O)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)OC(CC1=CC=C(C=C1)N1C(N(C2=CC=CC=C2C1=O)CC(NC1=C(C=C(C(=C1)Cl)OC)OC)=O)=O)=O | 3 |
[N:1]1([CH2:6][C:7]2[CH:12]=[CH:11][C:10]([CH2:13][CH2:14][NH2:15])=[CH:9][CH:8]=2)[CH2:5][CH2:4][CH2:3][CH2:2]1.[C:16]1([C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[CH:21]=[CH:20][C:19]([C:22](O)=[O:23])=[CH:18][CH:17]=1>>[N:1]1([CH2:6][C:7]2[CH:12]=[CH:11][C:10]([CH2:13][CH2:14][NH:15][C:22]([C:19]3[CH:20]=[CH:21]... | 2 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CC1=NNC2=CC=C(C=C12)[N+](=O)[O-]>CCO[H]>C(C)(C)(C)OC(=O)N1N=C(C2=CC(=CC=C12)[N+](=O)[O-])C | 3 |
[C:1]([C:5]1[CH:10]=[CH:9][C:8]([S:11]([NH:14][C:15]2[CH:20]=[C:19]([F:21])[C:18]([Cl:22])=[CH:17][C:16]=2[C:23]2[N:27]([CH3:28])[C:26]([CH2:29]C)=[N:25][N:24]=2)(=[O:13])=[O:12])=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].C1COCC1.[NH4+:36].[OH-:37]>O.CCOC(C)=O>[C:1]([C:5]1[CH:6]=[CH:7][C:8]([S:11]([NH:14][C:15]2[CH:20]=... | 1 |
C(C)OC(CCN(CC(C(=O)OCC)C1=CC(=C(C=C1)Cl)Cl)CC1=CC=CC=C1)=O>>C(C1=CC=CC=C1)N1CC(C(CC1)=O)C1=CC(=C(C=C1)Cl)Cl | 5 |
COC(C1=CN=C(C=C1)NC=1C(N(N=C(C1)Cl)C)=O)=O>>ClC=1C=C(C(N(N1)C)=O)NC1=NC=C(C(=O)O)C=C1 | 5 |
N1=C(C=CC=C1)CC(=O)OCC.O.NN.C(C)O>C1(=CC=CC=C1)C>N1=C(C=CC=C1)CC(=O)NN | 3 |
[NH2:1][CH2:2][C@@H:3]1[C@H:7]([OH:8])[CH2:6][N:5]([CH2:9][CH2:10][N:11]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([O:21][CH3:22])[CH:19]=3)[CH:14]=[CH:13][C:12]2=[O:23])[CH2:4]1.[O:24]1[C:33]2[CH:32]=[C:31]([CH:34]=O)[N:30]=[CH:29][C:28]=2[O:27][CH2:26][CH2:25]1.C(=O)([O-])[O-].[Na+].[Na+].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[N... | 1 |
Cl.COC(=O)C1CNC1.ClC=1C=C(COC=2C=C3CCC(C3=CC2)=O)C=CC1C>CO[H].[Cl-].[Zn+2].[Cl-].C(#N)[BH3-].[Na+]>ClC=1C=C(COC=2C=C3CCC(C3=CC2)N2CC(C2)C(=O)OC)C=CC1C | 3 |
FC(S(=O)(=O)OC=1CCN(CC1)C(=O)OC(C)(C)C)(F)F.CC1(CB(CC1(C)C)C1=CC(=C(C=C1)[N+](=O)[O-])C)C>>C(C)(C)(C)OC(=O)N1CCC(=CC1)C1=CC(=C(C=C1)[N+](=O)[O-])C | 5 |
[NH2:1][C:2]1[N:7]=[C:6]([NH:8][C@H:9]([C:11]2[N:20]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)[C:19](=[O:27])[C:18]3[C:13](=[CH:14][CH:15]=[CH:16][C:17]=3Cl)[N:12]=2)[CH3:10])[C:5]([C:29]#[N:30])=[CH:4][N:3]=1.C([Sn](CCCC)(CCCC)[C:36]1[CH:41]=[CH:40][N:39]=[N:38][CH:37]=1)CCC.O>O1CCOCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2... | 1 |
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