smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C[O:2][C:3](=[O:16])[C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([N:10]2[CH2:14][CH2:13][O:12][C:11]2=[O:15])[CH:5]=1.[Li+].[OH-]>O1CCOCC1>[O:15]=[C:11]1[N:10]([C:6]2[CH:5]=[C:4]([CH:9]=[CH:8][CH:7]=2)[C:3]([OH:16])=[O:2])[CH2:14][CH2:13][O:12]1 | 1 |
C(C)(C)(C)OC(=O)NC1=C(C2=C(S1)C(=CC=C2C2=C(C=C1C(=NC(=NC1=C2F)O[C@H](CN2C1CC(CC2CC1)C#N)C)N1CC2CCC(C1)N2C(=O)OC(C)(C)C)Cl)F)C#N>ClCCl.C(=O)(C(F)(F)F)O>NC1=C(C2=C(S1)C(=CC=C2C2=C(C=C1C(=NC(=NC1=C2F)O[C@H](CN2C1CC(CC2CC1)C#N)C)N1CC2CCC(C1)N2)Cl)F)C#N | 3 |
[CH3:1][O:2][C:3](=[O:12])[C:4]1[CH:9]=[CH:8][C:7]([NH2:10])=[C:6]([NH2:11])[CH:5]=1.[CH:13]([CH:15]=O)=O.O>C(O)(C)C>[N:10]1[C:7]2[C:6](=[CH:5][C:4]([C:3]([O:2][CH3:1])=[O:12])=[CH:9][CH:8]=2)[N:11]=[CH:15][CH:13]=1 | 1 |
[CH2:1]([N:8]([CH2:10][C:11]1([C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)[CH2:16][CH2:15][C:14]([NH:23][CH3:24])([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[CH2:13][CH2:12]1)[CH3:9])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C=O.[C:33](B)#N.[Na].C(O)(=O)C>C(#N)C>[CH2:1]([N:8]([CH2:10][C:11]1([C:25]2[CH:30]=[CH:29... | 1 |
COC(CN1C=NC=C1C(O[SiH2]C(C)(C)C)(C)C)=O>>COC(CN1C=NC=C1CO)=O | 5 |
C(C)(C)(C)OC(=O)N[C@H]([C@H](C(C(=O)OCC)(F)F)O)C>Cl>FC1(C(N[C@H]([C@H]1O)C)=O)F | 3 |
[NH2:1][CH2:2][CH2:3][N:4]1[C:12]2[C:7](=[CH:8][CH:9]=[C:10]([C:13]([N:15]([CH:29]([CH3:31])[CH3:30])[C@@H:16]3[CH2:21][CH2:20][CH2:19][N:18]([C:22]([O:24][C:25]([CH3:28])([CH3:27])[CH3:26])=[O:23])[CH2:17]3)=[O:14])[CH:11]=2)[C:6]([CH3:33])([CH3:32])[C:5]1=[O:34].C(N([CH2:40][CH3:41])CC)C.[C:42](Cl)(=[O:44])C>C1COCC1>... | 1 |
[CH2:1]([S:3][C:4]1[C:13]([C:14](OCC)=[O:15])=[C:12]([CH3:19])[C:11]2[C:6](=[CH:7][C:8]([C:20]([F:23])([F:22])[F:21])=[CH:9][N:10]=2)[N:5]=1)[CH3:2].C[Al](C)C.[F:28][C:29]1[CH:30]=[C:31]([CH2:35][NH2:36])[CH:32]=[CH:33][CH:34]=1>C1(C)C=CC=CC=1.O>[CH2:1]([S:3][C:4]1[C:13]([C:14]([NH:36][CH2:35][C:31]2[CH:32]=[CH:33][CH:... | 1 |
[CH3:1][O:2][C:3]1[CH:26]=[CH:25][C:6]([CH2:7][S:8](/[CH:11]=[CH:12]/[C:13]2[C:18]([O:19][CH3:20])=[CH:17][C:16]([O:21][CH3:22])=[CH:15][C:14]=2[O:23][CH3:24])(=[O:10])=[O:9])=[CH:5][C:4]=1[N+:27]([O-])=O.S(S([O-])=O)([O-])=O.[Na+].[Na+].O>CC(C)=O.O>[CH3:24][O:23][C:14]1[CH:15]=[C:16]([O:21][CH3:22])[CH:17]=[C:18]([O:1... | 1 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.O[C@H]1C[C@H](C1)C(=O)OCC.S(=O)(=O)(O)C1=CC=C(C)C=C1.C1NCC12NC(OC2)=O>CC#N.CCN(CC)CC>O=C1NC2(CN(C2)C(=O)O[C@@H]2C[C@@H](C2)C(=O)OCC)CO1 | 3 |
IC1=CNC2=CC=CC=C12>C(C)(=O)O>C(C)(=O)OC1=CNC2=CC=CC=C12 | 3 |
[C-]#N.[Zn+2].[C-]#N.BrC=1C=C(OC2=C(C=CC=3NC=NC32)Cl)C=C(C1)Cl>>ClC=1C=C(C#N)C=C(C1)OC1=C(C=CC=2NC=NC21)Cl | 5 |
C(C=C)N.NC=1N=C(C(=NC1Br)C=1C=CC(N(N1)C(C)C)=O)C1=CC=CC=C1>C(Cl)(Cl)(Cl)[H].CN1C(N(CC1)C)=O>C(C=C)NC1=C(N=C(C(=N1)C=1C=CC(N(N1)C(C)C)=O)C1=CC=CC=C1)N | 3 |
C1(CC1)N.C(=O)(OC(C)(C)C)N1CC(C1)C(=O)O>N(C)(C)C=O.Cl.C(C)(=O)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>[Cl-].C1(CC1)NC(=O)C1C[NH2+]C1 | 3 |
[CH:1]1([C:4]2[N:17]=[C:7]3[C:8]([O:15][CH3:16])=[CH:9][CH:10]=[C:11](B(O)O)[N:6]3[N:5]=2)[CH2:3][CH2:2]1.C([O-])([O-])=O.[K+].[K+].Br[C:25]1[CH:26]=[C:27]([CH:30]=[CH:31][N:32]=1)[C:28]#[N:29]>COCCOC.[Cl-].[Na+].O.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2... | 1 |
[N:1]([CH2:4][C@@H:5]([C:7]1[CH:18]=[CH:17][C:10]2[O:11][C:12]([CH3:16])([CH3:15])[O:13][CH2:14][C:9]=2[CH:8]=1)[OH:6])=[N+]=[N-]>CCO.[Pd]>[NH2:1][CH2:4][C@@H:5]([C:7]1[CH:18]=[CH:17][C:10]2[O:11][C:12]([CH3:15])([CH3:16])[O:13][CH2:14][C:9]=2[CH:8]=1)[OH:6] | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2([C:24]([F:27])([F:26])[F:25])[CH2:13][C:12]([C:14]3[CH:22]=[CH:21][C:17]([C:18]([OH:20])=O)=[C:16]([CH3:23])[CH:15]=3)=[CH:11][O:10]2)[CH:5]=[C:6]([Cl:8])[CH:7]=1.C(Cl)(=O)C(Cl)=O.[O:34]=[S:35]1(=[O:40])[CH2:38][CH:37]([NH2:39])[CH2:36]1.C(N(CC)CC)C>ClCCl.CN(C)C=O.CC(OC)(C)C>[Cl:8][C:6]1... | 2 |
COC(NC=1SC2=C(N1)C(=CC=C2N)OC)=O>>COC1=CC=C(C2=C1N=C(S2)N)N | 5 |
[CH2:1]([N:5]1[C:13]2[C:12](=[O:14])[N:11]([CH2:15][C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][C:17]=3[C:22]#[N:23])[C:10](Cl)=[N:9][C:8]=2[N:7]=[C:6]1[N:25]1[CH2:30][CH2:29][N:28]([C:31]([O:33][C:34]([CH3:37])([CH3:36])[CH3:35])=[O:32])[CH2:27][CH2:26]1)[C:2]#[C:3][CH3:4].[Na].[CH3:39][N:40](C)C=O>>[CH2:1]([N:5]1[C:13]2[C:1... | 2 |
[N+](=O)([O-])C1=C(C=C(C=C1)C=1CCN(CC1)CCO)OC(C)C>ClCCl.CCO[H].[Pd]>NC1=C(C=C(C=C1)C1CCN(CC1)CCO)OC(C)C | 3 |
[N:1]([CH2:4][C@@H:5]([NH:13][C:14]([N:16]1[CH2:21][CH2:20][CH2:19][C@@H:18]([C@:22]([OH:35])([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[CH2:23][CH2:24][CH2:25][CH2:26][O:27][CH3:28])[CH2:17]1)=[O:15])[CH2:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1)=[N+]=[N-].O>CO.[Pd]>[NH2:1][CH2:4][C@@H:5]([NH:13][C:14]([N:16... | 1 |
COC(C1=CC(=C(C=C1)OC)O)=O.FC(COS(=O)(=O)C(F)(F)F)(F)F>>COC1=C(C=C(C(=O)OC)C=C1)OCC(F)(F)F | 5 |
CC(C)(C#C)O.ClC1=C(C(=CC(=C1)I)Cl)NC1=NC2=CC=NC=C2C2=C1C=CNC2=O>[Cu]I.N(C)(C)C=O.CCN(CC)CC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>ClC1=C(C(=CC(=C1)C#CC(C)(C)O)Cl)NC1=NC2=CC=NC=C2C2=C1C=CNC2=O | 3 |
C(C)OC(=O)C=1N=C(SC1SC1=C(C=CC=C1)N)CC>C1(=CC=CC=C1)C>C(C)C1=CC=2C(CC3=C(SC2S1)C=CC=C3)=O | 3 |
ClC(=O)OCCCC.C(CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(=O)O.Cl.Cl.NCCSSCCN>CC#N.CO[H].CCN(CC)CC.Cl.C(C)N(CC)CC>C(CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)(=O)NCCSSCCNC(CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)=O | 3 |
[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1.[C:9](#[N:12])[CH:10]=[CH2:11]>>[CH2:11]=[CH:10][C:9]#[N:12].[CH2:1]=[CH:2][C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][CH:4]=1 | 1 |
[CH2:1]([C:3]1[NH:12][C:6]2=[CH:7][N:8]=[C:9](Cl)[CH:10]=[C:5]2[CH:4]=1)[CH3:2].[NH3:13].O>CCO>[CH2:1]([C:3]1[NH:12][C:6]2=[CH:7][N:8]=[C:9]([NH2:13])[CH:10]=[C:5]2[CH:4]=1)[CH3:2] | 1 |
COC(=O)C=1SC(=CC1N)Br.BrC1=C(C(=CC=C1)Cl)B(O)O>O1CCOCC1.Cl[Cu].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].[F-].[Cs+]>NC1=C(SC(=C1)C1=C(C=CC=C1Cl)Br)C(=O)OC | 3 |
C(CC=C)(=O)N1[C@H](CCC[C@H]1C1=CC=C(C=C1)F)C(=O)OC>C1CCCO1.[BH4-].[Li+]>FC1=CC=C(C=C1)[C@H]1N([C@H](CCC1)CO)C(CC=C)=O | 3 |
[I:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([N:11]2[CH2:14][CH:13]([C:15]([OH:17])=[O:16])[CH2:12]2)(=[O:10])=[O:9])=[CH:4][CH:3]=1.[CH2:18](N(CC)CC)C.S(Cl)(Cl)=O.CO>C1COCC1.CCOC(C)=O>[I:1][C:2]1[CH:3]=[CH:4][C:5]([S:8]([N:11]2[CH2:12][CH:13]([C:15]([O:17][CH3:18])=[O:16])[CH2:14]2)(=[O:10])=[O:9])=[CH:6][CH:7]=1 | 1 |
NC1=CC=C(C=C1)C.ClC1=NC=C(C(=N1)Cl)C(=O)N>N(C)(C)C=O.CCN(CC)CC>ClC1=NC=C(C(=N1)NC1=CC=C(C=C1)C)C(=O)N | 3 |
[NH:1]1[C:9]2[C:4](=[C:5]([N:10]3[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]3)[CH:6]=[CH:7][CH:8]=2)[CH:3]=[CH:2]1.CO[CH:18](OC)[CH2:19][NH:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][N:22]=1.C(N(C(C)C)CC)(C)C.CN(C)C=[O:41]>O>[NH:1]1[C:9]2[C:4](=[C:5]([N:10]3[CH2:15][CH2:14][N:13]([CH2:18][C:19]([NH:20][C:21]4[CH:26]=[CH:25][... | 1 |
CI.ClC1=C(C(=CC=C1)Cl)NC(=S)NC(N(CC)CC)=O>CO[H]>[I-].ClC1=C(C(=CC=C1)Cl)[NH+]=C(SC)NC(N(CC)CC)=O | 3 |
COC=1C=C(C=C(C1)OC)N1C(N(C2=C(C1)C=NC1=C2C=C(N1)C(=O)O)C)=O>N(C)(C)C=O.CCN(CC)CC.CNC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1C=CC=C2)O[P+](N(C)C)(N(C)C)N(C)C>COC=1C=C(C=C(C1)OC)N1C(N(C2=C(C1)C=NC1=C2C=C(N1)C(=O)N(C)C)C)=O | 3 |
C([O:4][CH2:5][C:6]([NH:17]C(=O)C)([CH3:16])[CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([OH:15])[CH:10]=1)(=O)C.[CH2:21](Br)[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH3:28].[ClH:30].NC(CCC1C=CC=CC=1OCCCCCCC)(CCC)CO>>[ClH:30].[NH2:17][C:6]([CH3:16])([CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[C:11]([O:15][... | 1 |
CN(CCOC1=CC=C(C=C1)N1C(N(C=C1)C1=CC=C(C=C1)OC1=CC=CC=C1)=O)C>>CN(CCOC1=CC=C(C=C1)N1C(N(CC1)C1=CC=C(C=C1)OC1=CC=CC=C1)=O)C | 5 |
C1=NC2=C(N1COCCO)N=C(N=C2O)N>C(C)OCC.C(=O)O>C(=O)OCCOCN1C=2N=C(NC(C2N=C1)=O)N | 3 |
ClC1=CC2=C(NC(C(N(C2)C(=O)OC(C)(C)C)C)=O)C=C1>C1CCCO1.COC=1C=CC(=CC1)P2(=S)SP(=S)(S2)C=3C=CC(=CC3)OC>ClC1=CC2=C(NC(C(N(C2)C(=O)OC(C)(C)C)C)=S)C=C1 | 3 |
[C:1]1([CH2:7][N:8]2[CH2:13][CH2:12][CH:11]([CH:14]=[CH:15][C:16]([C:18]3[S:19][C:20]4[CH:26]=[CH:25][CH:24]=[CH:23][C:21]=4[N:22]=3)=[O:17])[CH2:10][CH2:9]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1>C(OCC)(=O)C.C(O)C.O=[Pt]=O>[S:19]1[C:20]2[CH:26]=[CH:25][CH:24]=[CH:23][C:21]=2[N:22]=[C:18]1[C:16](=[O:17])[CH2:15][CH2:14][CH... | 1 |
C(C)OC=C(C(=O)OCC)C(=O)OCC.NC1=C(C=CC=C1)C(F)(F)F>>FC(C1=C(C=CC=C1)NC=C(C(=O)OCC)C(=O)OCC)(F)F | 5 |
Cl[C:2]1[C:3]([C:16]2[CH:21]=[CH:20][C:19]([F:22])=[CH:18][CH:17]=2)=[N:4][C:5]2[C:10]([N:11]=1)=[CH:9][C:8]([C:12]([O:14][CH3:15])=[O:13])=[CH:7][CH:6]=2.[CH:23]1([NH2:27])[CH2:26][CH2:25][CH2:24]1.CCN(C(C)C)C(C)C>CS(C)=O>[CH:23]1([NH:27][C:2]2[C:3]([C:16]3[CH:21]=[CH:20][C:19]([F:22])=[CH:18][CH:17]=3)=[N:4][C:5]3[C:... | 1 |
Br.[Cl:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[S:13][C:12]([NH2:14])=[N:11][C:10]=2[CH3:15])=[CH:5][C:4]=1[S:16]([N:19]1[CH2:24][CH2:23][N:22]([CH3:25])[CH2:21][CH2:20]1)(=[O:18])=[O:17].CCN(C(C)C)C(C)C.[CH2:35]([N:37]=[C:38]=[O:39])[CH3:36]>CN(C=O)C>[Cl:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[S:13][C:12]([NH:14][C:38]([NH:37][CH2... | 1 |
COC(=O)[C@H]1[C@@H](C1)C(=O)O.COC1=NC=CC(=C1C1=CN(C2=NC(=CC=C21)N)COCC[Si](C)(C)C)OC>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>COC1=NC=CC(=C1C1=CN(C2=NC(=CC=C21)NC(=O)[C@H]2[C@@H](C2)C(=O)OC)COCC[Si](C)(C)C)OC | 3 |
N1C(Cl)=NC(Cl)=NC=1Cl.C(N(CC)CC)C.[F:17][CH:18]([F:35])[O:19][C:20]1[CH:21]=[CH:22][C:23]([C:32]([OH:34])=O)=[C:24]2[C:28]=1[O:27][C:26]([CH2:29][O:30][CH3:31])=[CH:25]2.[CH3:36][C:37]1[C:41]([NH2:42])=[C:40]([CH3:43])[O:39][N:38]=1>ClCCl>[CH3:36][C:37]1[C:41]([NH:42][C:32]([C:23]2[CH:22]=[CH:21][C:20]([O:19][CH:18]([F... | 1 |
C(C)SSC[C@@H]1N(COC1=O)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O.C(C)[SiH](CC)CC>C(C)SSC[C@@H](C(=O)O)NC | 3 |
[CH2:1]([N:5]([CH2:22][CH:23]([CH3:25])[CH3:24])[C:6]1[CH:11]=[CH:10][C:9](/[C:12](/[CH3:18])=[CH:13]/[C:14]([O:16][CH3:17])=[O:15])=[CH:8][C:7]=1[N+:19]([O-])=O)[CH:2]([CH3:4])[CH3:3]>CO.[Pd]>[NH2:19][C:7]1[CH:8]=[C:9]([C@H:12]([CH3:18])[CH2:13][C:14]([O:16][CH3:17])=[O:15])[CH:10]=[CH:11][C:6]=1[N:5]([CH2:22][CH:23](... | 2 |
BrCCCCCCBr.C1=C(C=CC2=CC=CC=C12)OCCCCO>O.[OH-].[Na+]>BrCCCCCCOCCCCOC1=CC2=CC=CC=C2C=C1 | 3 |
COC(=O)C12CC(C1)(C2)N2C(N[C@@](C(=C2)C(C)C)(C)C2=CC(=C(C=C2)C2C(C2)C(C)(C)C)Cl)=O>O.C1CCCO1.CO[H].Cl.[OH-].[Na+].C(C)(=O)OCC>C(C)(C)(C)[C@H]1[C@@H](C1)C1=C(C=C(C=C1)[C@@]1(NC(N(C=C1C(C)C)C12CC(C1)(C2)C(=O)O)=O)C)Cl | 3 |
O=C1N=C(SC2=C1C=CC=C2)C2=NC=CC(=C2)CCCOCCC(=O)OC(C)(C)C>C(=O)(C(F)(F)F)O>O=C1N=C(SC2=C1C=CC=C2)C2=NC=CC(=C2)CCCOCCC(=O)O | 3 |
OC1=NOC=C1.O1CCOC12CCN(CC2)C2=C(C=C(C=C2)N2C(O[C@H](C2)CO)=O)F>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>O1CCOC12CCN(CC2)C2=C(C=C(C=C2)N2C(O[C@H](C2)COC2=NOC=C2)=O)F | 3 |
C(C)OC(COC1=CC=C(C=C1)CCCCNC(=O)OCC1=CC=CC=C1)=O>CCO[H].N(CCO)CCO>C(C1=CC=CC=C1)OC(NCCCCC1=CC=C(C=C1)OCC(N(CCO)CCO)=O)=O | 3 |
CI.CSC1=CC(=NC=N1)C1=C(NN=C1)N>C[O-].[Na+]>CN1N=C(C(=C1)C1=NC=NC(=C1)SC)N | 3 |
Cl[C:2]1[N:11]=[CH:10][C:9]2[N:8]([CH3:12])[C:7](=[O:13])[C@@H:6]([CH2:14][CH3:15])[N:5]([CH:16]([CH3:18])[CH3:17])[C:4]=2[N:3]=1.[NH2:19][C:20]1[CH:21]=[CH:22][C:23]([C:29]([OH:31])=[O:30])=[C:24]2[C:28]=1[O:27][CH2:26][CH2:25]2.Cl>C(O)C.O>[CH2:14]([C@H:6]1[N:5]([CH:16]([CH3:18])[CH3:17])[C:4]2[N:3]=[C:2]([NH:19][C:20... | 1 |
[CH:1]1([N:5]2[C:9]3[CH:10]=[C:11]([CH2:14][OH:15])[CH:12]=[CH:13][C:8]=3[N:7]=[C:6]2[NH:16][C:17](=[O:23])[CH2:18][C:19]([CH3:22])([CH3:21])[CH3:20])[CH2:4][CH2:3][CH2:2]1.C(=O)(O)[O-].[Na+].CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O.S([O-])([O-])(=O)=S.[Na+].[Na+]>ClCCl.CCOC(C)=O>[CH:1]1([N:5]2[C:9]3[CH:10]=[C:11]... | 2 |
[C:1]([Cl:4])(Cl)=[O:2].C([N:12]1[CH2:17][CH2:16][CH:15]([O:18][C:19]2[CH:24]=[CH:23][C:22]([Cl:25])=[C:21]([Cl:26])[CH:20]=2)[CH2:14][CH2:13]1)C1C=CC=CC=1>C(Cl)Cl>[Cl:26][C:21]1[CH:20]=[C:19]([CH:24]=[CH:23][C:22]=1[Cl:25])[O:18][CH:15]1[CH2:16][CH2:17][N:12]([C:1]([Cl:4])=[O:2])[CH2:13][CH2:14]1 | 1 |
O=C1O[C@@H]2CN(CC[C@H]2N1)C(=O)C1=NN2CCN(CCC2=N1)C(=O)OC(C)(C)C>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.N=1C(=NN2CCNCCC21)C(=O)N2C[C@@H]1[C@@H](CC2)NC(O1)=O | 3 |
[SH:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=1.S([O-])([O-])(=O)=S.[Na+].[Na+].[H-].[Na+].BrC1C=CC(S(O[C@H:31]2[CH2:34][C@@H:33]([N:35]3[CH2:40][CH2:39][CH2:38][CH2:37][CH2:36]3)[CH2:32]2)(=O)=O)=CC=1>CN(C)C=O>[N:35]1([C@H:33]2[CH2:34][C@H:31]([S:1][C:2]3[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH... | 2 |
[NH2:1][CH2:2][CH2:3][N:4]1[C:12]2[CH:11]=[C:10]3[NH:13][C:14]([C:16]4[C:24]5[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=5)[NH:18][N:17]=4)=[N:15][C:9]3=[CH:8][C:7]=2[C:6]([CH3:26])([CH3:25])[C:5]1=[O:27].[C:28](OC(=O)C)(=[O:30])[CH3:29].O>N1C=CC=CC=1>[NH:18]1[C:19]2[C:24](=[CH:23][CH:22]=[CH:21][CH:20]=2)[C:16]([C:14]2[NH:1... | 2 |
[C:1]1([C@@H:7]([NH:10][C:11]([C:13]2[C:22]3[C:17](=[C:18]([N+:23]([O-])=O)[CH:19]=[CH:20][CH:21]=3)[C:16](=[O:26])[N:15]([C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)[C:14]=2[CH3:33])=[O:12])[CH2:8][CH3:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.O1CCCC1>[Zn]>[C:1]1([C@@H:7]([NH:10][C:11]([C:13]2[C:22]3[C:17](=[C:18]([NH2... | 1 |
[O:1]1[CH2:6][CH2:5][CH:4]([CH2:7][OH:8])[CH2:3][CH2:2]1.C(N(CC)CC)C.[CH3:16][S:17](Cl)(=[O:19])=[O:18]>ClCCl>[CH3:16][S:17]([O:8][CH2:7][CH:4]1[CH2:5][CH2:6][O:1][CH2:2][CH2:3]1)(=[O:19])=[O:18] | 1 |
IC=1C=C(N)C=CC1.N1=CC=C(C2=CC=CC=C12)CNC1=C(SC=C1)C(=O)OC>C1(=CC=CC=C1)C.C[Al](C)C>IC=1C=C(C=CC1)NC(=O)C=1SC=CC1NCC1=CC=NC2=CC=CC=C12 | 3 |
C(C1=CC=CC=C1)N(C[C@@H]1CC[C@@H](CC1)COC1=CC=CC=C1)CC1=CC=CC=C1>>Cl.O(C1=CC=CC=C1)C[C@H]1CC[C@H](CC1)CN | 5 |
[CH3:1][C:2]1([CH3:17])[CH2:11][CH2:10][C:9]([CH3:13])([CH3:12])[C:8]2[CH:7]=[C:6]([C:14]([OH:16])=[O:15])[CH:5]=[CH:4][C:3]1=2.O[C:19]1[CH:29]=[CH:28][C:22]([C:23]([O:25][CH2:26][CH3:27])=[O:24])=[CH:21][CH:20]=1.C1(N=C=NC2CCCCC2)CCCCC1>CN(C)C1C=CN=CC=1.C(Cl)Cl>[CH3:1][C:2]1([CH3:17])[CH2:11][CH2:10][C:9]([CH3:12])([C... | 1 |
[CH2:1]([N:3]1[C:15]2[CH:14]=[CH:13][C:12]([C:16](=[O:18])[CH3:17])=[CH:11][C:10]=2[C:9]2[C:4]1=[CH:5][CH:6]=[C:7]([C:19](=[O:28])[C:20]1[CH:25]=[CH:24][C:23]([F:26])=[CH:22][C:21]=1[CH3:27])[CH:8]=2)[CH3:2].[CH3:29][C:30](C)([O-:32])C.[K+].CCCCCC>C(OCC)(=O)C>[CH2:1]([N:3]1[C:15]2[CH:14]=[CH:13][C:12]([C:16](=[O:18])[C... | 1 |
[F:1][C:2]1[CH:13]=[CH:12][C:5]2[NH:6]C(=O)O[C:9](=[O:10])[C:4]=2[CH:3]=1.[NH2:14][CH2:15][C:16]([OH:18])=[O:17].C([N:21](CC)CC)C.Cl.N([O-])=O.[Na+]>O>[F:1][C:2]1[CH:13]=[CH:12][C:5]2[N:6]=[N:21][N:14]([CH2:15][C:16]([OH:18])=[O:17])[C:9](=[O:10])[C:4]=2[CH:3]=1 | 2 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]2[CH:9]([CH3:15])[CH2:10][C:11](=[O:14])[NH:12][N:13]=2)=[CH:4][CH:3]=1.C([O-])([O-])=O.[K+].[K+].Br[CH2:23][CH2:24][CH2:25][N:26]1[C:30](=[O:31])[C:29]2=[CH:32][CH:33]=[CH:34][CH:35]=[C:28]2[C:27]1=[O:36]>CN(C=O)C>[C:27]1(=[O:36])[N:26]([CH2:25][CH2:24][CH2:23][O:1][C:2]2[CH:7]=[CH:... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.[N+](=O)([O-])C1=CC=C(C=C1)C1=CC(NN1)=O>ClCCl.CCN(CC)CC>[N+](=O)([O-])C1=CC=C(C=C1)C1=CC(NN1C(=O)OC(C)(C)C)=O | 3 |
C(=C)[Sn](CCCC)(CCCC)CCCC.BrC1=NN2C(C(N(CC2)C2=C(C=C(C=C2)C2=NC3=CC=C(C=C3C=N2)C(F)(F)F)C)=O)C1C>C1(=CC=CC=C1)C.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CC=1C(=NN2C1C(N(CC2)C2=C(C=C(C=C2)C2=NC1=CC=C(C=C1C=N2)C(F)(F)F)C)=O)C=C | 3 |
Cl[CH2:2][CH2:3][CH:4]1[C:9]2=[N:10][C:11]3[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=3[N:8]2[C:7](=[O:17])[N:6]([CH3:18])[CH2:5]1.[F:19][C:20]1[CH:25]=[CH:24][C:23]([CH:26]([C:33]2[CH:38]=[CH:37][C:36]([F:39])=[CH:35][CH:34]=2)C2CCNCC2)=[CH:22][CH:21]=1.C([N:42]([CH2:45][CH3:46])[CH2:43][CH3:44])C.[C:47]1(C)C=CC=CC=1>>[F:39... | 1 |
[CH3:1][O:2][C:3]([O:5][CH:6]1[O:11][C:9](=[O:10])[C:8]([Br:12])=[C:7]1Br)=[O:4].[NH2:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1>CN1C(=O)CCC1.O>[CH3:1][O:2][C:3]([O:5][CH:6]1[O:11][C:9](=[O:10])[C:8]([Br:12])=[C:7]1[NH:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)=[O:4] | 2 |
C(NC(=O)[O-])C.[CH2:7]([O:11][C:12]1[CH:17]=[CH:16][C:15]([S:18]([NH:21][C@H:22]([C:27]2[CH:43]=[CH:42][C:30]([O:31][CH2:32][CH2:33][NH:34]C(=O)OC(C)(C)C)=[CH:29][CH:28]=2)[C:23]([NH:25][OH:26])=[O:24])(=[O:20])=[O:19])=[CH:14][CH:13]=1)[C:8]#[C:9][CH3:10].Cl>ClCCl.CCOCC>[NH2:34][CH2:33][CH2:32][O:31][C:30]1[CH:42]=[CH... | 2 |
NC(=N)N.COC(CN1C(=CC=C1C1=CC=C(C=C1)N1CCCCC1)C1=CC=CC=C1)=O>>C1(=CC=CC=C1)C=1N(C(=CC1)C1=CC=C(C=C1)N1CCCCC1)CC(=O)NC(=N)N | 5 |
COC(C1=CC(=CC=C1)C(C)(C)C#N)=O>O.C1CCCO1.[OH-].[Li+]>C(#N)C(C)(C)C=1C=C(C(=O)O)C=CC1 | 3 |
NCC=1C(NC(=CC1C)C)=O.CC=1C=C(C(=O)O)C=CC1OC1=CC=CC=C1>>OC1=NC(=CC(=C1CNC(C1=CC(=C(C=C1)OC1=CC=CC=C1)C)=O)C)C | 5 |
C[Si](C)(C)C#CC1=CC=C(C=C1)C(C)=O>>C(C)(=O)C1=CC=C(C=C1)C#C | 5 |
CS(O[CH2:6][CH2:7][C:8]1[CH:13]=[CH:12][C:11]([NH:14][C:15]2[N:24]=[CH:23][C:22]3[CH2:21][C@@H:20]([C:25]4[CH:30]=[CH:29][C:28]([Cl:31])=[C:27]([Cl:32])[CH:26]=4)[C:19]4[CH:33]=[CH:34][CH:35]=[CH:36][C:18]=4[C:17]=3[N:16]=2)=[CH:10][CH:9]=1)(=O)=O.[CH3:37][N:38]1[CH2:43][CH2:42][NH:41][CH2:40][CH2:39]1>C(N(CC)CC)C>[ClH... | 1 |
[NH2:1][C:2]1[CH:7]=[C:6]([Br:8])[CH:5]=[CH:4][C:3]=1[NH-:9].[O:10]=[C:11]1[C:23]2[CH:22]=[CH:21][CH:20]=[C:19]([C:24](O)=O)[C:18]=2[C:17]2[C:12]1=[CH:13][CH:14]=[CH:15][CH:16]=2>C(O)(=O)C>[Br:8][C:6]1[CH:5]=[CH:4][C:3]2[N:9]=[C:24]([C:19]3[C:18]4[C:17]5[C:12](=[CH:13][CH:14]=[CH:15][CH:16]=5)[C:11](=[O:10])[C:23]=4[CH... | 1 |
C(C1=CC=CC=C1)(=O)NC(C(C(=O)OCC)C)C>>C(C1=CC=CC=C1)(=O)NC(C(C(=O)O)C)C | 5 |
[CH:1]([NH2:3])=[O:2].C[O-].[Na+].CO.[CH3:9][N:10]1[CH2:15][CH2:14][N:13]([CH2:16][C:17]2[CH:18]=[CH:19][C:20]3[N:24]=[CH:23][N:22]([C:25]4[S:29][C:28](C(OC)=O)=[C:27]([O:34][C@@H:35]([C:37]5[CH:42]=[CH:41][CH:40]=[CH:39][C:38]=5[C:43]([F:46])([F:45])[F:44])[CH3:36])[CH:26]=4)[C:21]=3[CH:47]=2)[CH2:12][CH2:11]1>C1COCC1... | 1 |
N#CN.Cl.NC1=CC=C(CNC(=O)OC(C)(C)C)C=C1>C(C)OCC>Cl.N(C(=N)N)C1=CC=C(CNC(=O)OC(C)(C)C)C=C1 | 3 |
C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O.C(CCCCCCCCCCCCCCCCCCC)O>ClCCl.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C)(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OCCCCCCCCCCCCCCCCCCCC | 3 |
[H-].[Na+].[CH2:3]([O:10][C:11](=[O:23])[CH2:12][C:13]([O:15][CH2:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)=[O:14])[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.[F:24][C:25]([F:36])([F:35])[CH2:26]OS(C(F)(F)F)(=O)=O>C1COCC1>[CH2:16]([O:15][C:13](=[O:14])[CH:12]([CH2:26][C:25]([F:36])([F:35])[F:24])[C:11]([O:10][CH2... | 1 |
[C]=O.FC1=CC(=C(C=C1)C(C)=O)C>O.[Na+].[BH4-].CCO[H]>FC1=C(C=C(C=C1)F)C(C)O | 3 |
[CH2:1]([O:8][C:9]1[CH:10]=[C:11]2[C:16](=[CH:17][CH:18]=1)[C:15](=[O:19])[N:14]([CH2:20][CH:21]([CH3:23])[CH3:22])[C:13]([C:24]([O:26][C:27]([CH3:30])([CH3:29])[CH3:28])=[O:25])=[C:12]2OS(C(F)(F)F)(=O)=O)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:39]1(B(O)O)[CH:44]=[CH:43][CH:42]=[CH:41][CH:40]=1.C(=O)([O-])[O-].[Na+... | 1 |
ClC1=NC=C(C(=N1)NCC(C)(C)O)C(=O)O>ClCCl.CCN(CC)CC.N1=C(F)N=C(F)N=C1F>ClC1=NC=C(C(=N1)NCC(C)(C)O)C(=O)F | 3 |
C(C1=CC=CC=C1)OCCN1C(C=CC(=C1)C1=CC=CC=C1)=O>CO[H].O.O.[Pd].[HH]>OCCN1C(CCC(C1)C1=CC=CC=C1)=O | 3 |
FC=1C=C(COC2=CC=C(CN3CCN(CC3)C(=O)OC(C)(C)C)C=C2)C=CC1>CO[H].Cl>Cl.Cl.FC=1C=C(COC2=CC=C(CN3CCNCC3)C=C2)C=CC1 | 3 |
CC=1C=C2C(C(=O)OC2=O)=CC1>C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C.NC(=O)N>CC=1C=C2C(NC(C2=CC1)=O)=O | 3 |
ClC=1N=C(C2=C(N1)N(C=C2)COCC[Si](C)(C)C)Cl>N(C)(C)C=O.BrN1C(CCC1=O)=O.CCCCCC>BrC1=CN(C=2N=C(N=C(C21)Cl)Cl)COCC[Si](C)(C)C | 3 |
FC=1C=CC(=C(C#N)C1)OC1=CC2=C(C(=NO2)C)C=C1>BrN1C(CCC1=O)=O.C(C1=CC=CC=C1)(=O)OOC(C1=CC=CC=C1)=O.ClC1=C(C=CC=C1)Cl>BrCC1=NOC2=C1C=CC(=C2)OC2=C(C#N)C=C(C=C2)F | 3 |
[F:1][C:2]1[CH:28]=[CH:27][C:26]([F:29])=[CH:25][C:3]=1[CH2:4][N:5]1[C:10](=[O:11])[CH2:9][NH:8][C:7]2[N:12]=[CH:13][C:14]([C:16]3[CH:24]=[CH:23][C:19]([C:20](O)=[O:21])=[CH:18][CH:17]=3)=[CH:15][C:6]1=2.[N:30]1([CH:35]2[CH2:40][CH2:39][NH:38][CH2:37][CH2:36]2)[CH2:34][CH2:33][CH2:32][CH2:31]1>>[F:1][C:2]1[CH:28]=[CH:2... | 1 |
OC=1C=C(C=CC1)CC(=O)OC.BrCC(C)=O>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>O=C(COC=1C=C(C=CC1)CC(=O)OC)C | 3 |
Cl[CH2:2][CH2:3][NH:4][C:5](=O)[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.P(Cl)(Cl)(Cl)(Cl)Cl.[CH2:19]([C:23]1[C:35]([NH2:36])=[C:34]([CH2:37][CH:38]([CH3:40])[CH3:39])[C:26]2[O:27][C:28]3[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=3[C:25]=2[CH:24]=1)[CH:20]([CH3:22])[CH3:21]>C1(C)C=CC=C(C)C=1>[CH2:19]([C:23]1[C:35]([N:36]2[C... | 1 |
FC(C=1C=C(C=CC1)S)(F)F.CS(=O)(=O)OC1CC(OCC1)C=1C=NC(=CC1)Br>>BrC1=NC=C(C=C1)C1OCCC(C1)SC1=CC(=CC=C1)C(F)(F)F | 5 |
FC(CCCO)(CCCCC1=NC=2NCCCC2C=C1)F>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl.CS(=O)C.C(O)([O-])=O.[Na+]>FC(CCC=O)(CCCCC1=NC=2NCCCC2C=C1)F | 3 |
Br[C:2]1[CH:7]=[CH:6][C:5]([C:8]2[O:12][N:11]=[C:10]([CH3:13])[C:9]=2[NH:14][CH:15]([C:17]2[CH:26]=[CH:25][C:24]3[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=3)[CH:18]=2)[CH3:16])=[CH:4][CH:3]=1.[CH2:27]([O:29][C:30](=[O:50])[CH2:31][C:32]1([C:35]2[CH:40]=[CH:39][C:38](B3OC(C)(C)C(C)(C)O3)=[CH:37][CH:36]=2)[CH2:34][CH2:33]1)[... | 1 |
ClC=1C=2N(C=C(C1)C(F)(F)F)C=C(N2)C(=O)O.ClC=1C=C(C=CC1C(N)=NO)CC(=O)OC>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>ClC=1C=C(C=CC1C1=NOC(=N1)C=1N=C2N(C=C(C=C2Cl)C(F)(F)F)C1)CC(=O)OC | 3 |
C(C)(C)(C)OC(\C=C\C1=CN(C2=NC=C(C=C21)F)S(=O)(=O)C2=CC=C(C)C=C2)=O>ClCCl.C(=O)(C(F)(F)F)O>FC=1C=C2C(=NC1)N(C=C2/C=C/C(=O)O)S(=O)(=O)C2=CC=C(C)C=C2 | 3 |
C(C)(=O)OC1=C(C=CC=C1C)C(CCBr)Br>>C1(CC1)C1=C(C(=CC=C1)C)O | 5 |
[O:1]=[C:2]1[NH:7][C:6](=[O:8])[C:5]([C:9]([O:11][CH2:12][CH3:13])=[O:10])=[CH:4][N:3]1[C:14]1[CH:22]=[C:21]2[C:17]([C:18]([CH3:26])([CH3:25])[C:19](=[O:24])[N:20]2[CH3:23])=[CH:16][CH:15]=1.Br[CH2:28][C:29]1[CH:34]=[CH:33][CH:32]=[C:31]([Cl:35])[C:30]=1[C:36]([F:39])([F:38])[F:37].C(=O)([O-])[O-].[K+].[K+].[I-].[K+]>C... | 2 |
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