smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C[O:2][C:3]([C:5]1[NH:9][C:8]([C:10]2[S:11][C:12]([C:15]3[NH:16][C:17]([C:20]([O:22]C)=[O:21])=[CH:18][CH:19]=3)=[CH:13][CH:14]=2)=[CH:7][CH:6]=1)=[O:4].CO.[OH-].[Na+]>O>[OH:4][C:3]([C:5]1[NH:9][C:8]([C:10]2[S:11][C:12]([C:15]3[NH:16][C:17]([C:20]([OH:22])=[O:21])=[CH:18][CH:19]=3)=[CH:13][CH:14]=2)=[CH:7][CH:6]=1)=[O:... | 1 |
CI.BrC=1C=C2C(=NC1)N(C=C2CC#N)C(=O)OC(C)(C)C>N(C)(C)C=O.[H-].[Na+]>BrC=1C=C2C(=NC1)N(C=C2C(C)(C)C#N)C(=O)OC(C)(C)C | 3 |
ClC=1C(=NC=C(C(=O)O)C1)Cl.Cl.N1CCC1>>N1(CCC1)C(=O)C=1C=NC(=C(C1)Cl)Cl | 5 |
[OH:1][C@@:2]1([C:9]#[C:10][C:11]2[CH:12]=[C:13]([C:17]3[N:22]4[CH:23]=[CH:24][N:25]=[C:21]4[CH:20]=[C:19]([C:26]([O:28]CC)=O)[N:18]=3)[CH:14]=[CH:15][CH:16]=2)[CH2:6][CH2:5][N:4]([CH3:7])[C:3]1=[O:8].[NH3:31]>>[OH:1][C@@:2]1([C:9]#[C:10][C:11]2[CH:12]=[C:13]([C:17]3[N:22]4[CH:23]=[CH:24][N:25]=[C:21]4[CH:20]=[C:19]([C... | 2 |
C(C)OC(N(C)C)OCC.FC1=CC=C(C=C1)CC(=O)OCC>N(C)(C)C=O.O.C(C)(=O)OCC>CN(/C=C(/C(=O)OCC)\C1=CC=C(C=C1)F)C | 3 |
[OH:1][CH2:2][C:3]1[CH:4]=[C:5]([CH:16]=[CH:17][CH:18]=1)[CH2:6][CH:7]([C:12]([O:14][CH3:15])=[O:13])[C:8]([O:10][CH3:11])=[O:9].[Cl:19][C:20]1[CH:25]=[C:24]([Cl:26])[CH:23]=[CH:22][C:21]=1[N:27]=[C:28]=[O:29]>>[Cl:19][C:20]1[CH:25]=[C:24]([Cl:26])[CH:23]=[CH:22][C:21]=1[NH:27][C:28]([O:1][CH2:2][C:3]1[CH:4]=[C:5]([CH:... | 1 |
O=C1NC(CCC1N1C(C2=CC=CC(=C2C1=O)NCCCOCCCN(C(OC(C)(C)C)=O)C)=O)=O>ClCCl.Cl.O1CCOCC1>O=C1NC(CCC1N1C(C2=CC=CC(=C2C1=O)NCCCOCCCNC)=O)=O | 3 |
[Cl:1][C:2]1[N:7]=[CH:6][C:5]([S:8](Cl)(=[O:10])=[O:9])=[CH:4][CH:3]=1.[NH2:12][C:13]1[S:14][CH:15]=[CH:16][N:17]=1>N1C=CC=CC=1>[Cl:1][C:2]1[N:7]=[CH:6][C:5]([S:8]([NH:12][C:13]2[S:14][CH:15]=[CH:16][N:17]=2)(=[O:10])=[O:9])=[CH:4][CH:3]=1 | 1 |
[NH2:1][C:2]1[C:11]2[C:6](=[C:7](I)[C:8]([F:12])=[CH:9][CH:10]=2)[N:5]=[N:4][C:3]=1[C:14]([NH:16][CH:17]1[CH2:19][CH2:18]1)=[O:15].[CH3:20][O:21][C:22]1[C:27](B(O)O)=[CH:26][CH:25]=[CH:24][N:23]=1>>[NH2:1][C:2]1[C:11]2[C:6](=[C:7]([C:27]3[C:22]([O:21][CH3:20])=[N:23][CH:24]=[CH:25][CH:26]=3)[C:8]([F:12])=[CH:9][CH:10]=... | 1 |
C([O:5][C:6](=[O:39])[CH2:7][O:8][C:9]1[C:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH:19]([N:20]([S:22]([C:25]3[CH:30]=[C:29]([S:31]([CH3:34])(=[O:33])=[O:32])[CH:28]=[C:27]([S:35]([CH3:38])(=[O:37])=[O:36])[CH:26]=3)(=[O:24])=[O:23])[CH3:21])[C:13]=2[CH:12]=[CH:11][CH:10]=1)(C)(C)C.[OH-].[Na+]>>[CH3:34][S:31]([C:29]1[CH:3... | 2 |
N(=C=O)C1=C2CCCC2=CC=2CCCC12.OC1(CC1)C=1C=C(OC1)S(=O)(=O)N>C1CCCO1.C1CCC2=NCCCN2CC1>C1CCC2=C(C=3CCCC3C=C12)NC(=O)NS(=O)(=O)C=1OC=C(C1)C1(CC1)O | 3 |
O=C1N(CCC1)C(C(=O)NC1=CC=C(C(=O)OC(C)(C)C)C=C1)C>>O=C1N(CCC1)C(C(=O)NC1=CC=C(C(=O)O)C=C1)C | 5 |
C(C1=CC=CC=C1)OC(CBr)=O.Cl.C(C=C)N>C1CCCO1.C(C)(C)N(C(C)C)CC>Cl.C(C1=CC=CC=C1)OC(CNCC=C)=O | 3 |
[NH2:1][CH:2]1[CH2:6][CH2:5][N:4]([CH3:7])[C:3]1=[O:8].S([O-])([O-])(=O)=O.[Mg+2].[CH3:15][C:16]1[N:21]=[C:20]([CH:22]=O)[CH:19]=[CH:18][CH:17]=1.[CH:24](S(C1C=CC=CC=1)(=O)=O)=[CH2:25].CC(C)([O-])C.[K+].C(O)(=O)C>C1COCC1.C([O-])(=O)C.[Ag+]>[CH3:7][N:4]1[C:3](=[O:8])[C:2]2([CH2:25][CH2:24][C:22]([C:20]3[CH:19]=[CH:18][C... | 1 |
C(C)(C)(C)OC(=O)N[C@H](CO)C=1C=C(C=CC1)C1=CC(=CC=C1)COC1=C(C=CC=C1)CC(=O)O>>N[C@H](CO)C=1C=C(C=CC1)C1=CC(=CC=C1)COC1=C(C=CC=C1)CC(=O)O | 5 |
ClC(C(=O)Cl)C.NC1=C(C(=O)O)C=CC=C1F>>ClC(C)C1=NC2=C(C(O1)=O)C=CC=C2F | 3 |
C1N=CN([C:6]([N:8]2C=N[CH:10]=[CH:9]2)=[O:7])C=1.[CH3:13][N:14]([CH2:16][CH2:17][OH:18])[CH3:15].Cl.NCC1[CH:31]=[CH:30][C:25]([C:26]([O:28][CH3:29])=[O:27])=[CH:24][CH:23]=1>N1C=CC=CC=1.C(Cl)Cl>[CH3:13][N:14]([CH3:15])[CH2:16][CH2:17][O:18][C:6]([NH:8][CH2:9][C:10]1[CH:31]=[CH:30][C:25]([C:26]([O:28][CH3:29])=[O:27])=[... | 1 |
[N:1]([CH2:4][C:5]1[C:6](I)=[CH:7][C:8]([F:11])=[N:9][CH:10]=1)=[N+:2]=[N-:3].[F:13][C:14]1[C:15]([C:29]2[S:33][C:32]3[C:34](B4OC(C)(C)C(C)(C)O4)=[CH:35][CH:36]=[CH:37][C:31]=3[CH:30]=2)=[N:16][C:17]([NH:20][CH2:21][CH2:22][N:23]2[CH2:27][CH2:26][NH:25][C:24]2=[O:28])=[N:18][CH:19]=1.C([O-])(O)=O.[Na+]>CS(C)=O.O.[Pd]>[... | 2 |
O=C1CC2(CCCC2=C1)C(=O)OC>>O=C1CC2CCCC2(C1)C(=O)OCC | 5 |
C([N:8]1[CH2:12][CH2:11][C:10]([CH2:15][N:16](CC2C=CC=CC=2)CC2C=CC=CC=2)([CH2:13][F:14])[CH2:9]1)C1C=CC=CC=1.O.NN>C(O)C.[C].[Pd]>[NH2:16][CH2:15][C:10]1([CH2:13][F:14])[CH2:11][CH2:12][NH:8][CH2:9]1 | 1 |
ClC1=C(C=C(C=C1)[N+](=O)[O-])C>[Fe]>Cl.ClC1=C(C=C(C=C1)N)C | 3 |
C[O:2][C:3]1[CH:8]=[C:7]([O:9]C)[CH:6]=[CH:5][C:4]=1[C:11]1[CH:16]=[CH:15][CH:14]=[C:13]([C:17]([NH:19][C:20]2[CH:21]=[C:22]([CH:26]=[CH:27][CH:28]=2)[C:23]([OH:25])=[O:24])=[O:18])[CH:12]=1.B(Br)(Br)Br>>[OH:2][C:3]1[CH:8]=[C:7]([OH:9])[CH:6]=[CH:5][C:4]=1[C:11]1[CH:16]=[CH:15][CH:14]=[C:13]([C:17]([NH:19][C:20]2[CH:21... | 2 |
N1=C(C=NC(=C1)C(=O)O)C(=O)O.NCCN1N=C(C=C1)C1=CC(=C(C#N)C=C1)Cl>ClCCl.C(C)(C)N(C(C)C)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>ClC=1C=C(C=CC1C#N)C1=NN(C=C1)CCNC(=O)C=1N=CC(=NC1)C(=O)O | 3 |
[C:1]([C:4]1[CH:5]=[C:6]2[C:11](=[C:12]([CH2:15][CH2:16][CH3:17])[C:13]=1[OH:14])[N:10]=[C:9]([C:18]([O:20][CH3:21])=[O:19])[CH:8]=[C:7]2[S:22][C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1)(=[O:3])[CH3:2].[CH2:29]([O:31][C:32](=[O:38])[C:33](OCC)=O)[CH3:30].CCOCC.C(O)(=O)C>CN(C)C=O.[Cl-].[Na+].O.O1CCOCC1>[CH3:21][O:20... | 1 |
BrC1=CN=C(N1C)C.ClC1=C(C(=NC2=CC=C(C=C12)C(=O)C=1C(=NC(=CC1)C)C)OC)CC1=CC=C(C=C1)F>C1CCCO1.C(CCC)[Li]>ClC1=C(C(=NC2=CC=C(C=C12)C(O)(C=1C(=NC(=CC1)C)C)C1=CN=C(N1C)C)OC)CC1=CC=C(C=C1)F | 3 |
CNC(=O)C1=NOC(=C1)CO>C1(=CC=NC=C1)N(C)C.ClCCl.c1ccncc1.ClC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]>C(OCC1=CC(=NO1)C(NC)=O)(OC1=CC=C(C=C1)[N+](=O)[O-])=O | 3 |
[Br-].BrCC[C@H](C(=O)O)[NH3+]>CO[H].ClS(Cl)=O>[Cl-].BrCC[C@@H](C(=O)OC)[NH3+] | 3 |
[OH:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([O:10][CH3:11])=[O:9])=[N:6][CH:7]=1.C(=O)([O-])[O-].[Cs+].[Cs+].FC(F)(F)S(O[CH2:24][C:25]([F:28])([F:27])[F:26])(=O)=O.O>CN(C=O)C>[F:26][C:25]([F:28])([F:27])[CH2:24][O:1][C:2]1[CH:3]=[CH:4][C:5]([C:8]([O:10][CH3:11])=[O:9])=[N:6][CH:7]=1 | 1 |
[CH3:1][C:2]1([CH3:11])[O:6][CH:5]([C:7](OC)=[O:8])[CH2:4][O:3]1.[CH3:12][NH2:13]>CCO.O>[CH3:12][NH:13][C:7]([CH:5]1[CH2:4][O:3][C:2]([CH3:11])([CH3:1])[O:6]1)=[O:8] | 2 |
[O:1]1[C:6]2[CH:7]=[CH:8][C:9]([S:11][C:12]3[CH:17]=[CH:16][C:15]([C:18]4[CH:23]=[CH:22][N:21]=[CH:20][CH:19]=4)=[CH:14][C:13]=3[C:24]([F:27])([F:26])[F:25])=[CH:10][C:5]=2[O:4][CH2:3][CH2:2]1.OC1CCNC1.[OH:34][CH2:35][CH2:36][CH:37]1[CH2:42][CH2:41][NH:40][CH2:39][CH2:38]1>>[O:1]1[C:6]2[CH:7]=[CH:8][C:9]([S:11][C:12]3[... | 1 |
FC1=C(CSC2=NC(=CC(=N2)NS(=O)(=O)N2CCN(CC2)C)O[C@@H](COC(C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C)C=CC=C1F>ClCCl.C(=O)(C(F)(F)F)O>FC1=C(C=CC=C1F)CSC1=NC(=CC(=N1)NS(=O)(=O)N1CCN(CC1)C)O[C@@H](CO)C | 3 |
[CH2:1]([O:3][C:4]([C:6]1[S:10][C:9]([CH3:11])=[N:8][C:7]=1OS(C1C=CC(C)=CC=1)(=O)=O)=[O:5])[CH3:2].[CH2:23]([NH2:30])[C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1>O1CCOCC1>[CH2:1]([O:3][C:4]([C:6]1[S:10][C:9]([CH3:11])=[N:8][C:7]=1[NH:30][CH2:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1)=[O:5])[CH3:2] | 1 |
[Br:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH2:8][CH:9]([C:20]([OH:22])=O)[NH:10][C:11]([C:13]2[CH:18]=[CH:17][C:16]([CH3:19])=[CH:15][CH:14]=2)=[O:12])[CH:3]=1.[C:23](OC(=O)C)(=O)C.O>N1C=CC=CC=1>[C:20]([CH:9]([NH:10][C:11]([C:13]1[CH:14]=[CH:15][C:16]([CH3:19])=[CH:17][CH:18]=1)=[O:12])[CH2:8][C:4]1[CH:5]=[CH:6][CH:7]=[C:... | 1 |
CNC1CC(NC(C1)(C)C)(C)C.BrC=1SC(=NN1)C1=C(C=CC=C1OC)F>>FC1=C(C(=CC=C1)OC)C1=NN=C(S1)N(C1CC(NC(C1)(C)C)(C)C)C | 5 |
OC1=NC=C(C(=N1)O)C(=O)O.C(C)(C)C1=NN(C2=NC=CC(=C21)C=2C=NC1=CC=CC=C1C2)C2=CC(=C(C#N)C=C2)NC2CCNCC2>>OC1=NC(=CC(=N1)C(=O)N1CCC(CC1)NC1=C(C#N)C=CC(=C1)N1N=C(C=2C1=NC=CC2C=2C=NC1=CC=CC=C1C2)C(C)C)O | 5 |
COC(C1=C(C=C(C=C1)C)OC(C)C)=O>BrN1C(CCC1=O)=O.C(C1=CC=CC=C1)(=O)OOC(C1=CC=CC=C1)=O.C(Cl)(Cl)(Cl)Cl>COC(C1=C(C=C(C=C1)CBr)OC(C)C)=O | 3 |
C1COCCN1.BrC1=CC=C(C=C1)C=1N=C(C2=C(N1)C(CO2)(C)C)Cl>>BrC1=CC=C(C=C1)C=1N=C(C2=C(N1)C(CO2)(C)C)N2CCOCC2 | 5 |
[CH3:1][O:2][C:3]1[C:8]([O:9][CH3:10])=[CH:7][CH:6]=[C:5]([C:11]2[C:20]3[C:15](=[CH:16][CH:17]=[CH:18][C:19]=3[N+]([O-])=O)[CH:14]=[N:13][CH:12]=2)[C:4]=1[OH:24].C(=O)([O-])[O-].[K+].[K+].O>CN(C=O)C>[CH3:1][O:2][C:3]1[C:4]2[O:24][C:19]3[C:20]4[C:15]([CH:16]=[CH:17][CH:18]=3)=[CH:14][N:13]=[CH:12][C:11]=4[C:5]=2[CH:6]=[... | 2 |
BrC1=CC(=C(C=C1F)C=1CCN(CC1)C(=O)OC(C)(C)C)F>C1(=CC=CC=C1)C.O.B(F)(F)F.C(=O)([O-])[O-].[Cs+].[Cs+].[K].ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(CCCCC1)P(C1=C(C=CC=C1)C1=C(C=CC=C1OC(C)C)OC(C)C)C1CCCCC1>C(C1=CC=CC=C1)OC(=... | 3 |
[CH3:1][S-:2].[Na+].C(O)(=O)C.C(N(CC)CC)C.[O:15]1[CH:20]2[CH:16]1[C:17](=O)[CH2:18][C:19]2([OH:32])[CH2:21][CH2:22][CH2:23][CH2:24][O:25][C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1>CO.O>[CH3:1][S:2][C:17]1[C:16](=[O:15])[CH2:20][C:19]([OH:32])([CH2:21][CH2:22][CH2:23][CH2:24][O:25][C:26]2[CH:31]=[CH:30][CH:29]=[CH:2... | 1 |
Br[C:2]1[N:6]=[CH:5][N:4]([C:7]2[CH:12]=[CH:11][C:10]([O:13][C:14]([F:17])([F:16])[F:15])=[CH:9][CH:8]=2)[N:3]=1.CC1(C)C(C)(C)OB([C:26]2[CH:27]=[C:28]3[C:33](=[CH:34][CH:35]=2)[CH2:32][CH:31]([NH:36][C:37](=[O:43])[O:38][C:39]([CH3:42])([CH3:41])[CH3:40])[CH2:30][CH2:29]3)O1.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>O1CCOCC... | 2 |
C(=C)OCC.BrC=1C(CCC1)O>>BrC1=CCCC1OC=C | 5 |
C(C)(C)C1=CC=C(C(=O)O)C=C1.FC1=C(C=C(C=C1)F)C1=C(C(=NC=C1)N1CCOCC1)[N+](=O)[O-]>C1CCCO1.C(C)(C)N(C(C)C)CC.[Cl-].[NH4+].[I-].ClC1=[N+](C=CC=C1)C>FC1=C(C=C(C=C1)F)C1=C(C(=NC=C1)N1CCOCC1)NC(C1=CC=C(C=C1)C(C)C)=O | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.COC1=CC=C(C=C1)C(CN1CC2=C(CC1)N(C=N2)C)O>O.CCO[H].Cl.C(C)(=O)OCC.CC(=O)C>CN1C=NC=2CN(CCC21)C(=O)OC(C)(C)C | 3 |
C(C)(C)(C)OC(=O)N1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.BrC=1C=C2N=CC(=NC2=CC1)N(C)CC1=CC(=C(C=C1)F)C(F)(F)F>O1CCOCC1.[I-].[K+].C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N1N=CC(=C1)C=1C=C2N=CC(=NC2=CC1)N(C)CC1=CC(=C(C=C1)F)C(F)(F)F | 3 |
CN(CCNC(=O)[C@]12[C@@H]([C@H]3CC[C@@H]4[C@]5(CC=C(C([C@@H]5CC[C@]4([C@@]3(CC1)C)C)(C)C)C1=CC=C(C(=O)OC(C)(C)C)C=C1)C)[C@@H](CC2)C(=C)CN(C(CCC(=O)OC)=O)C)C>ClCCl.C(=O)(C(F)(F)F)O>CN(CCNC(=O)[C@]12[C@@H]([C@H]3CC[C@@H]4[C@]5(CC=C(C([C@@H]5CC[C@]4([C@@]3(CC1)C)C)(C)C)C1=CC=C(C(=O)O)C=C1)C)[C@@H](CC2)C(=C)CN(C(CCC(=O)OC)=O... | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.CN(N)C.[N+](=O)([O-])C1=CC=C2CCNC2=C1>ClCCl.CCN(CC)CC>NC1=CC=C2CCN(C2=C1)C(=O)OC(C)(C)C | 3 |
C(CC)(=O)OC(CC)=O.NC=1C=C(C=C(C1)N)[N+](=O)[O-]>C(CC)(=O)O>C(CC)(=O)NC=1C=C(C=C(C1)NC(CC)=O)[N+](=O)[O-] | 3 |
Br[C:2]1[C:10]2[C:5](=[CH:6][CH:7]=[C:8]([C:11]([NH2:13])=[O:12])[CH:9]=2)[N:4]([CH:14]2[CH2:19][CH2:18][CH2:17][CH2:16][O:15]2)[N:3]=1.[NH2:20][C:21]1[CH:22]=[C:23](B(O)O)[CH:24]=[CH:25][CH:26]=1.ClCCl.P([O-])([O-])([O-])=O.[K+].[K+].[K+]>COCCOC>[NH2:20][C:21]1[CH:26]=[C:25]([C:2]2[C:10]3[C:5](=[CH:6][CH:7]=[C:8]([C:1... | 1 |
CN.C(C)O.C(C)OC(CCN1S(C2=C(C1)C=C(C=C2)C2=CN(C1=CC(=CC=C21)F)C(=O)OC(C)(C)C)(=O)=O)=O>>FC1=CC=C2C(=CNC2=C1)C=1C=CC2=C(CN(S2(=O)=O)CCC(=O)NC)C1 | 3 |
[NH2:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[C:4](=[O:20])[N:5]([CH:12]1[CH2:17][CH2:16][C:15](=[O:18])[NH:14][C:13]1=[O:19])[C:6]2=[O:11].[CH2:21]([O:28][CH2:29][C:30](Cl)=[O:31])[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1.CO>C1COCC1>[CH2:21]([O:28][CH2:29][C:30]([NH:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[C:... | 1 |
[C:1]([O:5][CH:6]([C:11]1[C:16]([CH3:17])=[CH:15][CH:14]=[C:13]([CH:18]2[CH2:20][CH2:19]2)[C:12]=1[C:21]1[C:30]2[C:25]3=[C:26]([CH2:31][CH2:32][O:33][C:24]3=[CH:23][CH:22]=1)[CH:27]=[CH:28][N:29]=2)[C:7]([O:9]C)=[O:8])([CH3:4])([CH3:3])[CH3:2].C(OC1C(C2C3C4=C(CCOC4=CC=2)C=CN=3)=C(C(OC(C)(C)C)C(OC)=O)C(C)=CC=1)C1C=CC=CC... | 2 |
C(CCCCCC)N.C(C)O[C@H](C(=O)OC)CC=1C=NC(=CC1)C1=CC(=CC=C1)N(C(=O)OC1=CC=C(C=C1)[N+](=O)[O-])C>N(C)(C)C=O>C(C)O[C@H](C(=O)OC)CC=1C=NC(=CC1)C1=CC(=CC=C1)N(C(=O)NCCCCCCC)C | 3 |
Cl.[NH:2]1[CH2:6][CH2:5][C@@H:4]([NH:7][C:8]([C:10]2[C:14]3[N:15]=[CH:16][N:17]=[C:18]([C:19]4[C:27]5[O:26][CH2:25][O:24][C:23]=5[CH:22]=[CH:21][C:20]=4[O:28][CH2:29][CH:30]4[CH2:32][CH2:31]4)[C:13]=3[NH:12][CH:11]=2)=[O:9])[CH2:3]1.[C:33](Cl)(=[O:35])[CH3:34]>>[C:33]([N:2]1[CH2:6][CH2:5][C@@H:4]([NH:7][C:8]([C:10]2[C:... | 1 |
Cl[C:2]1[N:7]=[C:6](Cl)[CH:5]=[CH:4][N:3]=1.[F:9][C:10]1[CH:11]=[C:12]([CH:15]=[CH:16][C:17]=1[F:18])[CH2:13][NH2:14]>>[F:9][C:10]1[CH:11]=[C:12]([CH:15]=[CH:16][C:17]=1[F:18])[CH2:13][NH:14][C:2]1[N:7]=[C:6]([NH:14][CH2:13][C:12]2[CH:15]=[CH:16][C:17]([F:18])=[C:10]([F:9])[CH:11]=2)[CH:5]=[CH:4][N:3]=1 | 2 |
C(OC([NH:11][CH:12]([CH2:30][C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)[CH:13]([OH:29])[C:14]([NH:16][C@H:17]([C:19]([N:21]1[CH2:28][CH2:27][CH2:26][C@H:22]1[C:23]([OH:25])=[O:24])=[O:20])[CH3:18])=[O:15])=O)C1C=CC=CC=1.[H][H]>CO.O.[Pd]>[NH2:11][CH:12]([CH2:30][C:31]1[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=1)[CH:13](... | 1 |
CC1(OC(C(C(O1)=O)C(=O)C=1C=CC2=C(C=C(O2)C)C1)=O)C>CCO[H]>CC=1OC2=C(C1)C=C(C=C2)C(CC(=O)OCC)=O | 3 |
ClC1=C(C=CC=C1)CC(=O)NC1=CC(=C(C=C1)C1=CN(C=C1)C(=O)OC(C)(C)C)S(N=CN(C)C)(=O)=O>CO[H].N>ClC1=C(C=CC=C1)CC(=O)NC1=CC(=C(C=C1)C1=CNC=C1)S(N)(=O)=O | 3 |
BrCCCOCCCBr.O=C(CCCCC[C@@H](C=1N(C=C(N1)C=1C=C2C=CNC(C2=CC1)=O)COCC[Si](C)(C)C)NC(=O)[C@H]1CC12CCN(CC2)C(=O)OC(C)(C)C)CC>CC#N.[I-].[Na+].C(=O)([O-])[O-].[Cs+].[Cs+]>BrCCCOCCCN1C(C2=CC=C(C=C2C=C1)C=1N=C(N(C1)COCC[Si](C)(C)C)[C@H](CCCCCC(CC)=O)NC(=O)[C@H]1CC12CCN(CC2)C(=O)OC(C)(C)C)=O | 3 |
Br[C:2]1[C:7](=[O:8])[N:6]([CH2:9][C:10]2[CH:15]=[CH:14][C:13]([C:16]3[C:17]([C:22]#[N:23])=[CH:18][CH:19]=[CH:20][CH:21]=3)=[CH:12][C:11]=2[F:24])[C:5]([CH2:25][CH2:26][CH3:27])=[N:4][C:3]=1[CH3:28].[CH:29]1([CH2:32][O:33][C:34]2[N:39]=[CH:38][C:37](B(O)O)=[CH:36][CH:35]=2)[CH2:31][CH2:30]1.C(=O)([O-])[O-].[Cs+].[Cs+]... | 1 |
C1(=CC=CC=C1)C(=O)C(=O)C1=CC=CC=C1.N1(C=NC=C1)CC=1C=C(C(=CC1)N)N>CCO[H]>N1(C=NC=C1)CC=1C=C2N=C(C(=NC2=CC1)C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
Br[C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][CH:9]=2)[CH:5]=[CH:4][CH:3]=1.[NH2:14][C@@H:15]([CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH2:16][NH2:17]>>[NH2:14][C@@H:15]([CH2:18][C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)[CH2:16][NH:17][C:2]1[N:7]=[C:6]([C:8]2[CH:13]=[CH:12][N:11]=[CH:10][C... | 1 |
[NH:1](C(OC(C)(C)C)=O)[C@H:2]([C:11]([NH:13][C@@H:14]([C:24]([OH:26])=[O:25])[CH2:15][O:16][CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)=[O:12])[CH2:3][C:4](=[O:10])[O:5]C(C)(C)C>C(O)(C(F)(F)F)=O>[NH2:1][C@H:2]([C:11]([NH:13][C@@H:14]([C:24]([OH:26])=[O:25])[CH2:15][O:16][CH2:17][C:18]1[CH:19]=[CH:20][CH:21]=... | 2 |
[C:1]([C:4]1[O:5][C:6]2[C:12]([O:13][CH3:14])=[CH:11][CH:10]=[CH:9][C:7]=2[CH:8]=1)(=[O:3])[CH3:2].[Cl:15][S:16](O)(=[O:18])=[O:17]>>[C:1]([C:4]1[O:5][C:6]2[C:7](=[C:9]([S:16]([Cl:15])(=[O:18])=[O:17])[CH:10]=[CH:11][C:12]=2[O:13][CH3:14])[CH:8]=1)(=[O:3])[CH3:2] | 1 |
O1COCOC1.C(C)N(CCOC=1C=C2C=CC(=CC2=CC1)C(=O)OC)CC>>C(C1=C2C=CC(=CC2=CC=C1OCCN(CC)CC)C(=O)OC)C1=C2C=CC(=CC2=CC=C1OCCN(CC)CC)C(=O)OC | 5 |
ClC1=CC(=CC=2N3C(N=NC21)=C(N=C3)C)C(F)(F)F>CC#N.BrN1C(CCC1=O)=O>BrC1=NC(=C2N=NC3=C(N21)C=C(C=C3Cl)C(F)(F)F)C | 3 |
CN1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.BrC=1C=C(OCC(=O)NC)C=C(C1)[N+](=O)[O-]>>CNC(COC1=CC(=CC(=C1)[N+](=O)[O-])C=1C=NN(C1)C)=O | 5 |
[CH3:1][C:2]12[O:13][C:8]([CH3:14])([CH2:9][C:10](=[O:12])[CH2:11]1)[CH:7]1[CH:3]2[O:4][C:5]([CH3:16])([CH3:15])[O:6]1.C([N-]C(C)C)(C)C.[Li+].[F:25][C:26]([F:41])([C:37]([F:40])([F:39])[F:38])[C:27]([F:36])([F:35])[C:28]([F:34])([F:33])[S:29](F)(=[O:31])=[O:30]>C1COCC1.O>[CH3:14][C:8]12[O:13][C:2]([CH3:1])([CH:11]=[C:1... | 1 |
C(C)(C)(C)OC(C1=CC(=CC=C1)NCC1=CC=CC=C1)=O>C(=O)(C(F)(F)F)O>C(C1=CC=CC=C1)NC=1C=C(C(=O)O)C=CC1 | 3 |
CS([C:5]1[N:10]=[C:9]([C:11]2[CH:16]=[CH:15][C:14]([Cl:17])=[CH:13][C:12]=2[Cl:18])[C:8]([C:19]2[CH:24]=[CH:23][C:22]([Cl:25])=[CH:21][CH:20]=2)=[CH:7][N:6]=1)(=O)=O.[F:26][C:27]1[CH:32]=[CH:31][C:30]([OH:33])=[CH:29][CH:28]=1.C([O-])([O-])=O.[K+].[K+].COCCOCCN(CCOCCOC)CCOCCOC>CC#N>[F:26][C:27]1[CH:32]=[CH:31][C:30]([O... | 1 |
N1(CCC(CC1)C1CCNCC1)C(=O)OC(C)(C)C.BrC=1C=C2C=CNC(C2=C(C1)Cl)=O>C1(=CC=CC=C1)C.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CC(C)(C)[O-].[Na+].C1(CCCCC1)P(C1=C(C=CC=C1)C1=C(C=CC=C1)N(C)C)C1CCCCC1>ClC=1C=C(C=C2C=CNC(C12)=O)N1CCC(CC1)C1CCN(CC1)C(=O)OC(C)(C)C | 3 |
[CH2:1]([O:8][CH2:9][C@H:10]([NH:25][C:26]([O:28][C:29]([CH3:32])([CH3:31])[CH3:30])=[O:27])[C@@H:11]([N:13]([CH2:18][CH2:19]OS(C)(=O)=O)[S:14]([CH3:17])(=[O:16])=[O:15])[CH3:12])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[H-].[Na+].[NH4+].[Cl-]>C1COCC1>[CH2:1]([O:8][CH2:9][C@H:10]1[C@H:11]([CH3:12])[N:13]([S:14]([CH3:17... | 1 |
Br[C:2]1[CH:9]=[CH:8][C:5]([C:6]#[N:7])=[C:4]([NH:10][CH:11]2[CH2:16][CH2:15][CH:14]([OH:17])[CH2:13][CH2:12]2)[CH:3]=1.[CH3:18][S:19]([C:22]1[CH:23]=[C:24](B(O)O)[CH:25]=[CH:26][CH:27]=1)(=[O:21])=[O:20].C(=O)([O-])[O-].[Na+].[Na+].C(COC)OC>C(OCC)(=O)C.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=... | 2 |
[OH:1][C:2]1[C:3]([CH3:31])=[C:4]([CH:19]=[CH:20][C:21]=1[C:22](=[O:30])[CH2:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1)[O:5][CH2:6][CH2:7][CH2:8][CH2:9][O:10][C:11]1[CH:18]=[CH:17][C:14]([C:15]#[N:16])=[CH:13][CH:12]=1.C[Si]([N:36]=[N+:37]=[N-:38])(C)C.C([Sn](=O)CCCC)CCC>C1(C)C=CC=CC=1>[OH:1][C:2]1[C:3]([CH3:31... | 2 |
C1(=CC=C(C=C1)S(=O)(=O)OCCOC)C.FC1=CC=C(C=N1)C1=C(N=CC2=CC=CC=C12)CN1C(C2(C3=CC=CC=C13)CNC2)=O>CC#N.C(=O)([O-])[O-].[Cs+].[Cs+]>FC1=CC=C(C=N1)C1=C(N=CC2=CC=CC=C12)CN1C(C2(C3=CC=CC=C13)CN(C2)CCOC)=O | 3 |
FC1=CC(=C(C=C1)C1=CC=2N(C(N(C(C2S1)=O)C1CCN(CC1)C(=O)OC(C)(C)C)=O)CC1=CC(=C(C=C1)C)F)OC>>Cl.FC1=CC(=C(C=C1)C1=CC=2N(C(N(C(C2S1)=O)C1CCNCC1)=O)CC1=CC(=C(C=C1)C)F)OC | 5 |
[N+](=O)([O-])C1=CC=C(CCl)C=C1>CC#N.C(C)OCC.c3c(P(c1ccccc1)c2ccccc2)cccc3>[Cl-].[N+](=O)([O-])C1=CC=C(C[P+](C2=CC=CC=C2)(C2=CC=CC=C2)C2=CC=CC=C2)C=C1 | 3 |
[F:1][CH:2]([F:29])[O:3][C:4]1[CH:9]=[CH:8][C:7]([C:10]2[O:11][CH:12]=[C:13]([CH2:15][NH:16][C:17](=[O:27])[C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=3[O:24][CH2:25][CH3:26])[N:14]=2)=[CH:6][C:5]=1[OH:28].C1CCN2C(=NCCC2)CC1.[CH2:41](Br)[CH:42]([CH3:44])[CH3:43].O>C(O)C.C(OCC)(=O)C>[F:29][CH:2]([F:1])[O:3][C:4]1[CH:9]=... | 1 |
[CH2:1]([N:8]=[C:9]=[S:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[NH2:11][C:12]1[S:13][CH:14]=[CH:15][N:16]=1.C(OCC)(=O)C>CN(C)C=O>[CH2:1]([NH:8][C:9]([NH:11][C:12]1[S:13][CH:14]=[CH:15][N:16]=1)=[S:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9]([NH:11][C:12]([NH:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([C:22]3[N:26]=[CH:25][N:24]([C:27]4[CH:32]=[CH:31][C:30]([O:33][C:34]([F:37])([F:36])[F:35])=[CH:29][CH:28]=4)[N:23]=3)=[CH:18][CH:17]=2)=[O:13])=[S:10])=[C:4]([CH:38]([CH3:40])[CH3:39])[CH:3]=1.[C:41]([O-])(=[O:43])[CH3... | 1 |
N[C@H](C)C=1N=C2N(C=C(C=C2N2C(N(C(C2)=O)C)=O)C(C)C)C1.ClC1=CC(=NC=N1)NC(=O)[C@@H]1[C@H](C1)C1=NC=CC(=N1)C>C(C)(C)N(C(C)C)CC.CC(C)O>C(C)(C)C=1C=C(C=2N(C1)C=C(N2)[C@@H](C)NC2=CC(=NC=N2)NC(=O)[C@@H]2[C@H](C2)C2=NC=CC(=N2)C)N2C(N(C(C2)=O)C)=O | 3 |
CS(=O)(=O)OCC1CCC2(OC=CC3=CC=CC=C23)CC1>>N(=[N+]=[N-])CC1CCC2(OC=CC3=CC=CC=C23)CC1 | 5 |
BrC1=CC=C(C=O)C=C1.C[C@@H]1N(CCNC1)C(=O)OCC1=CC=CC=C1>>BrC1=CC=C(C=C1)CN1C[C@@H](N(CC1)C(=O)OCC1=CC=CC=C1)C | 5 |
C1NCCC2=CC=CC=C12.N1C=CC=2C1=NC=C(C2)C=2C=CC=1N=CNC(C1N2)=O>>C1N(CCC2=CC=CC=C12)C=1C2=C(N=CN1)C=CC(=N2)C=2C=C1C(=NC2)NC=C1 | 5 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][C:9]2[C:10]3[C:17]([CH3:18])=[C:16]([C:19](O)=[O:20])[S:15][C:11]=3[N:12]=[CH:13][N:14]=2)=[C:4]([O:22][C@H:23]2[CH2:28][CH2:27][C@H:26]([O:29][CH3:30])[CH2:25][CH2:24]2)[CH:3]=1.Cl.[CH3:32][O:33][C:34](=[O:39])[C@H:35]([CH2:37][OH:38])[NH2:36]>>[F:1][C:2]1[CH:7]=[CH:6][C:5]([NH:8][... | 2 |
[C:1]([C:3]1[CH:8]=[CH:7][CH:6]=[CH:5][C:4]=1[NH:9][C:10]1[N:27]=[C:13]2[CH:14]=[N:15][C:16]([C:18]3[CH:19]=[C:20]([CH:24]=[CH:25][CH:26]=3)[C:21](O)=[O:22])=[CH:17][N:12]2[N:11]=1)#[N:2].CC[N:30]([CH:34]([CH3:36])[CH3:35])C(C)C.C1(N)CC1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F>C1COCC1.O>[C:1]([C:3]1[CH:8... | 2 |
C(=O)([O-])[O-].[K+].[K+].C([O:11][C:12]([N:14]1[CH2:17][C:16]([N:19]([C:21]2[CH:22]=[C:23]3[C:32](=[CH:33][C:34]=2Br)[O:31][CH2:30][C:29]2[N:24]3[C@H:25]([CH3:37])[C:26](=[O:36])[NH:27][N:28]=2)[CH3:20])([CH3:18])[CH2:15]1)=[O:13])(C)(C)C.C(OC(N1CC(NC2C=C3C(=CC=2Br)OCC2N3[C@H](C)C(=O)NN=2)(C)C1)=O)(C)(C)C.[F:68][C:69]... | 1 |
CCCCCCC.C1(O)=CC(O)=CC=C1.C12(CC3CC(CC(C1)C3)C2)O>>C12(CC3CC(CC(C1)C3)C2)C2=C(C=C(O)C(=C2)C23CC1CC(CC(C2)C1)C3)O | 5 |
[Mg].Br[C:3]1[CH:8]=[CH:7][C:6]([O:9][CH2:10][CH3:11])=[CH:5][CH:4]=1.COB(OC)OC.Br[C:20]1[CH:21]=[CH:22][C:23]([OH:28])=[C:24]([CH:27]=1)[CH:25]=[O:26].P([O-])([O-])([O-])=O.[K+].[K+].[K+].Cl>C1COCC1.O.C1(C)C=CC=CC=1>[CH2:10]([O:9][C:6]1[CH:7]=[CH:8][C:3]([C:20]2[CH:21]=[CH:22][C:23]([OH:28])=[C:24]([CH:25]=[O:26])[CH:... | 1 |
C(C)(=O)OC(C)=O.C1(CCCC1)/C=C(/C(=O)NC=1SC=C(N1)C(CO)O)\C1=CC=C(C=C1)S(=O)(=O)C1CC1>ClCCl.c1ccncc1>C(C)(=O)OC(COC(C)=O)C=1N=C(SC1)NC(\C(=C\C1CCCC1)\C1=CC=C(C=C1)S(=O)(=O)C1CC1)=O | 3 |
OCC=1C=C(C=C(C1)C(C)C)O>ClCCl.C=1C=C[NH+]=CC1.[O-][Cr](=O)(=O)Cl>OC=1C=C(C=O)C=C(C1)C(C)C | 3 |
ClC=1C=C(C=CC1S(=O)(=O)C)[C@H](C(=O)O)CC1CCCC1.S1C=C(C=C1)C=1N=CC(=NC1)N>>ClC=1C=C(C=CC1S(=O)(=O)C)[C@H](C(=O)NC1=NC=C(N=C1)C1=CSC=C1)CC1CCCC1 | 5 |
[Si]([O:8][C:9]1[CH:10]=[C:11]([S:15]([C:18]2[CH:35]=[CH:34][C:21]3[CH2:22][CH2:23][N:24]([C:27]([O:29][C:30]([CH3:33])([CH3:32])[CH3:31])=[O:28])[CH2:25][CH2:26][C:20]=3[CH:19]=2)(=[O:17])=[O:16])[CH:12]=[CH:13][CH:14]=1)(C(C)(C)C)(C)C.O1CCCC1>[F-].C([N+](CCCC)(CCCC)CCCC)CCC.C(OCC)(=O)C>[OH:8][C:9]1[CH:10]=[C:11]([S:1... | 1 |
ICI.C(C)[Zn]CC.OC1(CC2(CN(C2)C(=O)OC(C)(C)C)C1)C(=C)C>ClCCl.C(=O)(C(F)(F)F)O.[Cl-].[NH4+]>OC1(CC2(CN(C2)C(=O)OC(C)(C)C)C1)C1(CC1)C | 3 |
BrC1=NC=NC(=C1)C(F)(F)F.C(C)(C)NC1=NC=CC2=C1C(=NN2CC2=CC=C(C=C2)OC)C2=NC=NC(=C2)C(F)(F)F.C(C)(C)NC1=NC=CC2=C1C(=NN2CC2=CC=C(C=C2)OC)[Sn](C)(C)C>>C(C)(C)NC1=NC=CC2=C1C(=NN2)C2=NC=NC(=C2)C(F)(F)F | 5 |
FC1=CC=C(C=C1)N1N=CC2=CC(=CC=C12)I.Cl.N[C@H]([C@H](O)C1=CC2=CC=CC=C2C=C1)C>[Cu]I.C(=O)([O-])[O-].[Cs+].[Cs+].C(CCC)#N>Cl.FC1=CC=C(C=C1)N1N=CC2=CC(=CC=C12)O[C@@H]([C@H](C)N)C1=CC2=CC=CC=C2C=C1.C(C)(C)(C)OC.Cl | 3 |
CN.IC1=CC=C(C=C1)C1=NN=C(O1)CC(=O)O>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>IC1=CC=C(C=C1)C1=NN=C(O1)CC(=O)NC | 3 |
COC(C=1C=C(C(=NC1)CO)Br)OC>>BrC=1C=C(C=NC1CO)C=O | 5 |
CN.[NH2:3][C:4]1[C:5]([C:9]2[N:10]([CH2:38][CH3:39])[C:11]3[CH:16]=[C:15]([CH2:17][CH2:18][CH2:19][N:20]4C(=O)C5C(=CC=CC=5)C4=O)[N:14]=[C:13]([C:31]#[C:32][C:33]([OH:36])([CH3:35])[CH3:34])[C:12]=3[N:37]=2)=[N:6][O:7][N:8]=1>CO>[NH2:3][C:4]1[C:5]([C:9]2[N:10]([CH2:38][CH3:39])[C:11]3[CH:16]=[C:15]([CH2:17][CH2:18][CH2:... | 2 |
C[O:2][C:3](=[O:29])[C:4]1[C:9]([NH:10][C:11]2[N:16]=[C:15]([C:17]3[CH:22]=[C:21]([Cl:23])[CH:20]=[CH:19][C:18]=3[F:24])[N:14]=[C:13]3[O:25][N:26]=[C:27]([CH3:28])[C:12]=23)=[CH:8][CH:7]=[N:6][CH:5]=1.[OH-].[Na+]>CO>[Cl:23][C:21]1[CH:20]=[CH:19][C:18]([F:24])=[C:17]([C:15]2[N:14]=[C:13]3[O:25][N:26]=[C:27]([CH3:28])[C:... | 1 |
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