smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][C:2]1[O:6][C:5]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)=[N:4][C:3]=1[CH2:13][CH2:14][OH:15].C(N([CH2:21][CH3:22])CC)C.[C:23]1(C)[C:24]([S:29](Cl)(=[O:31])=[O:30])=[CH:25][CH:26]=C[CH:28]=1>ClCCl.CN(C)C1C=CN=CC=1>[CH3:1][C:2]1[O:6][C:5]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)=[N:4][C:3]=1[CH2:13][CH2:1... | 1 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[O:11][CH2:10][CH2:9][N:8]3[CH:12]=[C:13]([C:15]4[N:19]([CH:20]([CH3:22])[CH3:21])[N:18]=[CH:17][N:16]=4)[N:14]=[C:7]3[C:6]=2[CH:23]=1.[Cl:24][C:25]1[CH:30]=[CH:29][C:28](B(O)O)=[CH:27][CH:26]=1.C([O-])([O-])=O.[Cs+].[Cs+].O>O1CCOCC1>[Cl:24][C:25]1[CH:30]=[CH:29][C:28]([C:2]2[CH:3]=[CH:4][C:5... | 2 |
[F:1][C:2]1[CH:38]=[C:37]([F:39])[CH:36]=[C:35]([F:40])[C:3]=1[CH2:4][N:5]1[C:13]([C:14]2[CH:15]=[C:16]([C:20]#[C:21][C:22]3[CH:23]=[C:24]([CH:28]=[CH:29][CH:30]=3)[C:25]([OH:27])=O)[CH:17]=[CH:18][CH:19]=2)=[C:12]2[C:7]([C:8]([C:31]([F:34])([F:33])[F:32])=[CH:9][CH:10]=[CH:11]2)=[N:6]1.Cl.CN.C(C1NC=CN=1)([C:46]1[NH:47... | 1 |
C(OC([N:8]1[CH2:13][CH2:12][C:11]([N:15]2[C:26]3[C:18](=[CH:19][N:20]=[C:21]4[C:25]=3[CH:24]=[CH:23][N:22]4[S:27]([C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)(=[O:29])=[O:28])[NH:17][N:16]2C)([CH3:14])[CH2:10][CH2:9]1)=O)(C)(C)C>C(Cl)Cl.C(O)(C(F)(F)F)=O>[C:30]1([S:27]([N:22]2[CH:23]=[CH:24][C:25]3[C:21]2=[N:20][CH:1... | 1 |
NC1=CC=CC=C1.FC1=C(C(=CC=C1)C1=CC=CC=C1)C#N>CS(=O)C.[H-].[Na+]>C1(=CC=CC=C1)NC1=C(C#N)C(=CC=C1)C1=CC=CC=C1 | 3 |
[CH:1]([N:4]1[C@H:8]2[CH2:9][CH2:10][CH2:11][CH2:12][C@@H:7]2[N:6]([CH:13]2[CH2:18][CH2:17][NH:16][CH2:15][CH2:14]2)[C:5]1=[O:19])([CH3:3])[CH3:2].O=[C:21]1[CH2:26][CH2:25][N:24]([C:27]([O:29][CH2:30][CH3:31])=[O:28])[CH2:23][CH2:22]1.C([BH3-])#N.[Na+]>CO.[Cl-].[Zn+2].[Cl-]>[CH:1]([N:4]1[C@H:8]2[CH2:9][CH2:10][CH2:11][... | 1 |
[Si](C)(C)(C(C)(C)C)OCCN[C@@H]1CN(CC1)C1=CC=C(C(=O)NC=2C=C(C=CC2NC(OC(C)(C)C)=O)C2=CC=CC=C2)C=C1>>NC1=C(C=C(C=C1)C1=CC=CC=C1)NC(C1=CC=C(C=C1)N1C[C@H](CC1)NCCO)=O | 5 |
[OH:1][CH2:2][C:3]1[CH:8]=[CH:7][C:6]([N:9]([CH2:17][C:18]2[N:19]=[C:20]([C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[O:21][C:22]=2[CH3:23])[C:10](=[O:16])[O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[CH:5][CH:4]=1.CS(Cl)(=O)=O.O[C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][C:37]=1[CH2:42][C:43]([O:45][CH3:46])=[O:44].[H-].[Na... | 1 |
ICC12CCC(CC1)O2.FC1=C(C=C(C=C1)B1OC(C(O1)(C)C)(C)C)O>CC#N.C([O-])([O-])=O.[K+].[K+]>FC1=C(OCC23CCC(CC2)O3)C=C(C=C1)B1OC(C(O1)(C)C)(C)C | 3 |
[F:1][C:2]1[C:3]([C:20]#[C:21][C@@H:22]2[CH2:26][C@@H:25]([OH:27])[CH2:24][NH:23]2)=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6](=[O:11])/[C:5]/2=[CH:12]\[C:13]1[NH:14][CH:15]=[CH:16][C:17]=1[O:18][CH3:19].Cl.C(Cl)[Cl:30].CO>CN(C=O)C>[ClH:30].[F:1][C:2]1[C:3]([C:20]#[C:21][C@@H:22]2[CH2:26][C@@H:25]([OH:27])[CH2:24][NH:23]... | 1 |
ClCCl.C(Cl)(Cl)Cl.NC1=CC=C(C(=N1)C(=O)O)Br>>FC1=CC=C(C(=N1)C(=O)O)Br | 5 |
[F:1][C:2]1([F:17])[CH2:7][N:6]([C:8]([O:10][C:11]([CH3:14])([CH3:13])[CH3:12])=[O:9])[C@@H:5]([CH:15]=O)[CH2:4][CH2:3]1.C1(P(=[CH:37][C:38]([O:40][CH2:41][CH3:42])=[O:39])(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1>C(Cl)Cl>[CH2:41]([O:40][C:38](=[O:39])[CH:37]=[CH:15][C@H:5]1[CH2:4][CH2:3][C:2]([F:17])([F:1])[CH2:7][N:6]1[C:8]... | 2 |
[CH3:1][N:2]([C:8]1[CH:13]=[CH:12][C:11]([N+:14]([O-])=O)=[CH:10][CH:9]=1)[C:3](=[O:7])[CH2:4][CH2:5][CH3:6]>C(O)C.[Pd]>[NH2:14][C:11]1[CH:10]=[CH:9][C:8]([N:2]([CH3:1])[C:3](=[O:7])[CH2:4][CH2:5][CH3:6])=[CH:13][CH:12]=1 | 1 |
C1=CC=C(C=C1)[C@@H](CO)N.C(C1=CC=CC=C1)OC[C@@H]1CC[C@H](CC1)C(CCC(=O)O)=O>C1(=CC=CC=C1)C>C(C1=CC=CC=C1)OC[C@@H]1CC[C@H](CC1)[C@]12OC[C@@H](N1C(CC2)=O)C2=CC=CC=C2 | 3 |
CC(=O)C1=C(C=CC(=C1)Br)O.C(CCCCCC)=O>>BrC=1C=C2C(CC(OC2=CC1)CCCCCC)=O | 5 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([C:10](N)([OH:26])[CH:11]([N:13]2[CH2:18][CH2:17][CH:16]([CH2:19][C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=3)[CH2:15][CH2:14]2)[CH3:12])=[CH:6][CH:5]=1)([O-:3])=[O:2].[C:28]([BH3-])#[N:29].[Na+].[OH-].[NH4+].[CH2:34](O)C>Cl.C=O.C(OC(=O)C)C>[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([CH:10]([OH:2... | 1 |
O[CH2:2][CH2:3][N:4]1[CH2:9][CH2:8][N:7]([C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])[CH2:6][CH2:5]1.C(N(CC)CC)C.CS(Cl)(=O)=O.[CH:29]([C:31]1[C:32]([CH3:42])=[C:33]2[C:37](=[CH:38][CH:39]=1)[NH:36][C:35]([C:40]#[N:41])=[CH:34]2)=[O:30].C(=O)([O-])[O-].[Cs+].[Cs+]>C(Cl)Cl>[C:40]([C:35]1[N:36]([CH2:2][CH2:3][... | 2 |
C(CCCCCC)C1C(CCC1)=O>>C(CCCCCC)C1C(CCC1)C#N | 5 |
BrC1=CC=C(C=C1)O.C(C)(C)(C)OC(=O)N1CCC(CC1)COS(=O)(=O)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>BrC1=CC=C(C=C1)OCC1CCN(CC1)C(=O)OC(C)(C)C | 3 |
C(C)(=O)C=1C=C(COCCOCCN(S(=O)(=O)C)C2=CC3=C(C(=C(O3)C3=CC=C(C=C3)F)C(=O)NC)C=C2C2CC2)C=CC1>O.C1CCCO1.[OH-].[Li+]>C1(CC1)C=1C(=CC2=C(C(=C(O2)C2=CC=C(C=C2)F)C(NC)=O)C1)N(CCOCCOCC=1C=C(C=CC1)C(C=C(C(=O)O)O)=O)S(=O)(=O)C | 3 |
C[C@H]1NCCOC1.ClC=1C=C(C=2N(N1)C=NC2)C2=C(N=NN2C)C>[F-].[K+].S1(=O)(=O)CCCC1>CC=1N=NN(C1C=1C=2N(N=C(C1)N1[C@@H](COCC1)C)C=NC2)C | 3 |
[N:1]1[CH:6]=[CH:5][CH:4]=[CH:3][C:2]=1[CH2:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2([C:22]3[CH:27]=[CH:26][C:25]([C:28]4[N:29]=[N:30][N:31]([CH2:33][C@@H:34]5[CH2:38][CH2:37][CH2:36][N:35]5C(OC(C)(C)C)=O)[N:32]=4)=[CH:24][CH:23]=3)[CH2:20][CH:19]3[CH2:21][CH:16]2[CH2:17][CH2:18]3)=[CH:11][CH:10]=1.N(C(OCC)=O)NC(OCC)... | 2 |
NC1=C(C(=O)N)C(=CC(=C1)OC)OC.O1C(CCCC1)OCC1=NNC2=CC=C(C=C12)C=O>>OCC1=NNC2=CC=C(C=C12)C1=NC2=CC(=CC(=C2C(N1)=O)OC)OC | 5 |
[F:1][CH:2]([F:18])[O:3][C:4]1[CH:5]=[C:6]([CH:14]([OH:17])[C:15]#[N:16])[CH:7]=[CH:8][C:9]=1[O:10][CH:11]([F:13])[F:12].[CH3:19][OH:20].[ClH:21]>C(Cl)Cl.O1CCOCC1>[ClH:21].[F:1][CH:2]([F:18])[O:3][C:4]1[CH:5]=[C:6]([CH:14]([OH:17])[C:15](=[NH:16])[O:20][CH3:19])[CH:7]=[CH:8][C:9]=1[O:10][CH:11]([F:12])[F:13] | 1 |
C(OC[C@@](C(=O)OC)(C([2H])([2H])[2H])NC1=C2C(=NC=C1[N+](=O)[O-])N(C=C2)S(=O)(=O)C2=CC=CC=C2)([2H])([2H])[2H]>[Fe].C(C)(=O)O>C(OC[C@]1(NC2=C(NC1=O)C=NC1=C2C=CN1S(=O)(=O)C1=CC=CC=C1)C([2H])([2H])[2H])([2H])([2H])[2H] | 3 |
C(N)(=N)C1=CC=C(OCCCCCCCCO)C=C1>O.ClCCl.P(Br)(Br)Br>Br.C(N)(=N)C1=CC=C(OCCCCCCCCBr)C=C1 | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C1=CC=CC=C1)OC(=O)N[C@@H](COCCC[N+](=O)[O-])C(=O)OC>>C(C1=CC=CC=C1)OC(=O)N[C@@H](COCCCNC(=O)OC(C)(C)C)C(=O)OC | 5 |
C(C)C(CC)(C=1OC2=C(C1)C=CC(=C2)O)C2=CC(=C(OCC(C(C)(C)C)=O)C=C2)C>C1(=NC(=CC=C1)C)C.ClCCl.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>CC(C(COC1=C(C=C(C=C1)C(CC)(CC)C=1OC2=C(C1)C=CC(=C2)OS(=O)(=O)C(F)(F)F)C)=O)(C)C | 3 |
C(C)OC(C1=CC(=NC(=C1)OC)Cl)=O.C1(=CC=CC=C1)P(C1=CC=CC=C1)C1=C(C(=C2C=CC=CC2=C1)C1=CC=CC2=CC=CC=C12)O>C1(=CC=CC=C1)C.C1CCCO1.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+].CNC>CN(C=1C=C(C(=O)OCC)C=C(N1)OC)C | 3 |
Cl[C:2]1[N:11]=[C:10]([NH:12][CH2:13][CH:14]([C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.[CH3:27][S:28][C:29]1[N:34]=[CH:33][C:32](B(O)O)=[CH:31][N:30]=1.C(NC1C2C(=CC=CC=2)N=C(C2SC3C=CC=CC=3C=2)N=1)(C1C=CC=CC=1)C1C=CC=CC=... | 2 |
[CH2:1]([O:3][C:4]([C@@H:6]([NH:15][C@H:16]([C:18]([N:20]1[N:24]=[C:23]([C:25]2[CH:30]=[CH:29][C:28]([S:31][CH3:32])=[CH:27][CH:26]=2)[S:22][C@H:21]1[C:33]([O:35]C(C)(C)C)=[O:34])=[O:19])[CH3:17])[CH2:7][CH2:8][C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)=[O:5])[CH3:2].Cl>C(OCC)C>[CH2:1]([O:3][C:4]([C@@H:6]([NH:15][C@... | 1 |
Br[CH:2]([CH:13]([CH3:15])[CH3:14])[C:3]([C:5]1[CH:10]=[CH:9][C:8]([O:11][CH3:12])=[CH:7][CH:6]=1)=O.C(O)C.[C:19]([NH2:22])(=[S:21])[CH3:20]>C(OC(=O)C)C>[CH:13]([C:2]1[S:21][C:19]([CH3:20])=[N:22][C:3]=1[C:5]1[CH:10]=[CH:9][C:8]([O:11][CH3:12])=[CH:7][CH:6]=1)([CH3:15])[CH3:14] | 1 |
NC1=CC=C(C=C1)S(=O)(=O)N.FC1=NC=CC(=C1)I>>IC1=CC(=NC=C1)NC1=CC=C(C=C1)S(=O)(=O)N | 5 |
[CH2:1]1[O:11][C:10]2[CH:9]=[CH:8][C:5]([CH2:6]Br)=[CH:4][C:3]=2[O:2]1.[O:12]1[CH:16]=[CH:15][CH:14]=[C:13]1[C:17]([O:19][CH2:20][CH3:21])=[O:18]>[Cl-].[Zn+2].[Cl-].C(=S)=S>[CH2:1]1[O:11][C:10]2[CH:9]=[CH:8][C:5]([CH2:6][C:16]3[O:12][C:13]([C:17]([O:19][CH2:20][CH3:21])=[O:18])=[CH:14][CH:15]=3)=[CH:4][C:3]=2[O:2]1 | 1 |
[CH2:1]([N:3]1[C:7]2=[N:8][C:9]([CH2:32][CH3:33])=[C:10]([CH2:19][NH:20][C:21]([C:23]3[N:28]=C(C(O)=O)C=C[CH:24]=3)=[O:22])[C:11]([NH:12][CH:13]3[CH2:18][CH2:17][O:16][CH2:15][CH2:14]3)=[C:6]2[CH:5]=[N:4]1)[CH3:2].[NH2:34][CH2:35][C:36]1[CH:41]=[CH:40][N:39]=[C:38]([C:42]2[CH:43]=[C:44]([CH2:48][CH:49]3[CH2:54][CH2:53]... | 1 |
C(C)(C)NC(OC(C)(C)C)=NC(C)C.C(C1=CC=CC=C1)OC=1C=C2C(=CN(C2=CC1)CC1=CC(=CC=C1)Br)CC(=O)O>>C(C1=CC=CC=C1)OC=1C=C2C(=CN(C2=CC1)CC1=CC(=CC=C1)Br)CC(=O)OC(C)(C)C | 5 |
Cl.C12(CC(C1)C2)N.FC1=CC=C(C=C1)C1=C(C=2C(=NC(=C(C2)C=2C=NC(=C(C(=O)O)C2)OC)CCC(F)(F)F)O1)C(NC)=O>>C12(CC(C1)C2)NC(=O)C=2C=C(C=NC2OC)C=2C=C1C(=NC2CCC(F)(F)F)OC(=C1C(=O)NC)C1=CC=C(C=C1)F | 5 |
ClC1=NC(=CC(=N1)Cl)Cl.Cl.OC[C@H]1C[C@@H](CN1)NC(OC(C)(C)C)=O>C1CCCO1.CCN(CC)CC.C(C)(=O)OCC.C(O)([O-])=O.[Na+]>ClC1=NC(=CC(=N1)N1C[C@H](C[C@@H]1CO)NC(OC(C)(C)C)=O)Cl | 3 |
ClC(=O)OC.CS(=O)(=N)C(C)C=1C=CC(=NC1)C(F)(F)F>C1(=CC=NC=C1)N(C)C.ClCCl>CS(=NC(OC)=O)(C(C)C=1C=NC(=CC1)C(F)(F)F)=O | 3 |
[C:1]([C:3]1[N:4]=[CH:5][N:6]([C@@H:11]2[O:31][C@H:30]([CH2:32][O:33][CH2:34][C:35]3[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=3)[C@@H:21]([O:22][CH2:23][C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[C@@H:12]2[O:13][CH2:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)[C:7]=1[CH2:8][C:9]#[N:10])#[N:2].[NH3:41]>CO>[NH2:2][... | 1 |
ClCCCN(C(OC(C)(C)C)=O)CCC12CC(C(CC2NC2=CC=CC=C12)=O)CC>C1(=CC=CC=C1)C.C1(=CC=CC=C1)N=O.ClC(C(=O)O)(Cl)Cl>ClCCCN(C(OC(C)(C)C)=O)CCC12CC(C(C=C2NC2=CC=CC=C12)=O)CC | 3 |
S(=O)(=O)(C1=CC=C(C)C=C1)OCCOCCOCCOCCC(=O)OC(C)(C)C.FC1=C(C=CC(=C1F)O)CN1N(C2(CCCC2)C(=C(C1=O)C(=O)NC1=C(C=C(C=C1)C(F)(F)F)C1=NC=NC(=C1)C(F)(F)F)O)C>CC#N.C(=O)([O-])[O-].[Cs+].[Cs+]>FC1=C(OCCOCCOCCC(=O)OC(C)(C)C)C=CC(=C1F)CN1N(C2(CCCC2)C(=C(C1=O)C(NC1=C(C=C(C=C1)C(F)(F)F)C1=NC=NC(=C1)C(F)(F)F)=O)O)C | 3 |
CC1(OB(OC1(C)C)C1=CC(=CC2=CC=CC=C12)O)C.ClC1=C(C=2N=C(N=C(C2C=N1)N1CC2CCC(C1)N2C(=O)OC(C)(C)C)OCC21CCCN1C(CC2)=O)F>C1(=CC=CC=C1)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].CCCCP(C12CC3CC(C1)CC(C3)C2)C45CC6CC(C4)CC(C6)C5.CS(=O)(=O)[O-].C1=CC=C([C-]=C1)C2=CC=CC=C2N.[Pd+2]>FC1=C(N=CC2=C1N=C(N=C2N2CC1CCC(C2)N1C(=O)OC(C)(C)C)OCC... | 3 |
C(CCC)OC(=O)C=1N=C(C2=CC=CC=C2C1O)O>CC#N.P(=O)(Br)(Br)Br>C(CCC)OC(=O)C=1N=C(C2=CC=CC=C2C1O)Br | 3 |
Br[C:2]1[N:3]=[C:4]([NH:12][CH:13]([CH3:15])[CH3:14])[C:5]2[N:6]([C:8](=[O:11])[NH:9][N:10]=2)[CH:7]=1.C1(P(C2C=CC=CC=2)CCCP(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CO.CS(C)=O.C[CH2:52][O:53][C:54](C)=[O:55].O>C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH3:52][O:53][C:54]([C:2]1[N:3]=[C:4]([NH:12][CH:13]([CH3:15])[CH3:14])[C:5]2[N:6]... | 1 |
C(C)(C)(C)C1=NC(=NO1)C(=O)O.Cl.FC1=C(C=CC2=C1CCCC[C@H]2N)C2=NC=NN1C2=CC=C1>O.ClCCl.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.C(C)(C)(C)C1=NC(=NO1)C(=O)N[C@@H]1CCCCC2=C1C=CC(=C2F)C2=NC=NN1C2=CC=C1 | 3 |
ClC=1C=C(C=CC1F)NC1=NC=NC2=CC(=C(C=C12)OCCCCl)OC.C(C)N1CC2NCCCC2C1>>ClC=1C=C(C=CC1F)NC1=NC=NC2=CC(=C(C=C12)OCCCN1C2C(CCC1)CN(C2)CC)OC | 5 |
ClC1=NC=CC=C1C(C#N)C=O>>ClC1=NC=CC=C1C=1C(=NNC1)N | 5 |
C(=O)(OC(C)(C)C)CN1CCN(CCN(CCNCC1)CC(=O)OC(C)(C)C)CCC1=CC=C(C=C1)[N+](=O)[O-]>CCO[H].[HH].[Pd]>C(=O)(OC(C)(C)C)CN1CCN(CCN(CCNCC1)CC(=O)OC(C)(C)C)CCC1=CC=C(C=C1)N | 3 |
BrC=1C=CC(=C(C#N)C1)OC1CCOCC1>O.O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[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]>O1CCC(CC1)OC1=C(C#N)C=C(C=C1)B1OC(C(O1)(C)C)(C)C | 3 |
CC1(OC(C(C(O1)=O)C[C@H](CC=1C=NC(=CC1)C(F)(F)F)NC(OC(C)(C)C)=O)=O)C>>O=C1N([C@H](CC1)CC=1C=NC(=CC1)C(F)(F)F)C(=O)OC(C)(C)C | 5 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]([O:15][CH3:16])=[C:6]([CH:8](O)[C:9](=[S:13])[N:10]([CH3:12])[CH3:11])[CH:7]=1.[OH-].[Na+]>CS(O)(=O)=O.O=P12OP3(OP(OP(O3)(O1)=O)(=O)O2)=O>[F:1][C:2]1[C:7]2[S:13][C:9]([N:10]([CH3:12])[CH3:11])=[CH:8][C:6]=2[C:5]([O:15][CH3:16])=[CH:4][CH:3]=1 | 1 |
C(C)(=O)OC(C)=O.C1(=CC=C(C=C1)C(CCCCCO)O)C1=CC=CC=C1>c1ccncc1>C(C)(=O)OC(CCCCCOC(C)=O)C1=CC=C(C=C1)C1=CC=CC=C1 | 3 |
FC1=CC=C(C=C1)S(=O)(=O)Cl.C(C(C)C)N>>FC1=CC=C(C=C1)S(=O)(=O)NCC(C)C | 5 |
C(C)N([C@H]1COC2(C1)CCN(CC2)C(=O)O[C@@H](C(F)(F)F)COCC2=CC=C(C=C2)OC)S(=O)(=O)C2=CC=CC=C2>ClCCl.C(=O)(C(F)(F)F)O.C(O)([O-])=O.[Na+]>C(C)N([C@H]1COC2(C1)CCN(CC2)C(=O)O[C@@H](C(F)(F)F)CO)S(=O)(=O)C2=CC=CC=C2 | 3 |
BrC1=C(C=NC2=C(C=C(N=C12)OC)C)N>C1CCCO1.[B-](F)(F)(F)F.N#[O+].C1CCCC2CCCCC12>BrC=1C(=CN=C2C(=CC(=NC12)OC)C)F | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.O1C(OCC1)C=1C(=CC(=C(C1)C1=CC(=CC(=C1)OC)OC)F)N>>COC=1C=C(C=C(C1)OC)C=1C=C2C=NC(=NC2=CC1F)O | 5 |
C(C1=CC=CC=C1)Br.CC(CO)(CO)C>C1(=CC=CC=C1)C.[OH-].[K+].[I-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(C1=CC=CC=C1)OCC(CO)(C)C | 3 |
C(C)(C)(C)OC(=O)N1[C@H](CCC1)C1=CC(=CC=C1)C(=O)OC>ClCCl.Cl.O1CCOCC1>Cl.COC(C1=CC(=CC=C1)[C@@H]1NCCC1)=O | 3 |
N[C@H]1CC[C@H](C2=CC=CC=C12)O.FC=1C=CC=2N(C1)C(=NN2)[C@@H]2N(CCC2)C>>CN1[C@H](CCC1)C1=NN=C2N1C=C(C=C2)O[C@@H]2CC[C@@H](C1=CC=CC=C21)N | 5 |
C(CCC)OC(=O)C=1N=CC2=CC(=CC=C2C1O)OC1=CC=C(C=C1)OC>CC#N.BrN1C(CCC1=O)=O>C(CCC)OC(=O)C=1N=C(C2=CC(=CC=C2C1O)OC1=CC=C(C=C1)OC)Br | 3 |
[C]=O.BrC1=CC=C(C=C1)C1(COC1)NS(=O)C(C)(C)C>CO[H].CCN(CC)CC.CS(=O)C.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]>C(C)(C)(C)S(=O)NC1(COC1)C1=CC=C(C(=O)OC)C=C1 | 3 |
F[C:2]1[C:7]([C:8]2[N:13]=[C:12]([CH3:14])[N:11]=[C:10]([N:15](CC3C=CC(OC)=CC=3)CC3C=CC(OC)=CC=3)[N:9]=2)=[CH:6][C:5]([CH2:34][N:35]2[CH2:40][CH2:39][N:38]([S:41]([CH3:44])(=[O:43])=[O:42])[CH2:37][CH2:36]2)=[CH:4][N:3]=1.[CH3:45][N:46]1[C:50]2=[N:51][CH:52]=[C:53]([NH2:55])[CH:54]=[C:49]2[N:48]=[CH:47]1>>[NH2:15][C:10... | 1 |
ClC1=CC(=C(CCN2C(N(C3=C2C=CC=C3)C3CCN(CC3)C(=O)OCC3=CC=CC=C3)=O)C=C1)F>C(C)(=O)O.Br>ClC1=CC(=C(CCN2C(N(C3=C2C=CC=C3)C3CCNCC3)=O)C=C1)F | 3 |
[Br-].C[Mg+].[N+](=O)([O-])C1=CC2=C(N=CS2)C=C1>>CC1=C(C=CC=2N=CSC21)[N+](=O)[O-] | 5 |
FC1=C(N)C=CC(=C1)I.ClC=1C(OC(=C(N1)Cl)C)=O>>ClC=1N=C(C(OC1C)=O)NC1=C(C=C(C=C1)I)F | 5 |
C([O:8][CH:9]1[CH2:12][N:11]([C:13]([CH3:16])([CH3:15])[CH3:14])[CH2:10]1)C1C=CC=CC=1>[Ni].C(O)C>[C:13]([N:11]1[CH2:12][CH:9]([OH:8])[CH2:10]1)([CH3:16])([CH3:15])[CH3:14] | 1 |
C(C)(=O)OC(C)=O.C(C)(C)(C)OC(=O)N1CC(OC[C@@H]1[C@H]([C@H](CC1=CC(=CC(=C1)F)F)N)O)(C1=CC=CC=C1)C1=CC=CC=C1>C1CCCO1.CCN(CC)CC>C(C)(C)(C)OC(=O)N1CC(OC[C@@H]1[C@H]([C@H](CC1=CC(=CC(=C1)F)F)NC(C)=O)O)(C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([NH:19][C:20]([O:22][C:23]([CH3:26])([CH3:25])[CH3:24])=[O:21])[CH:12]=[C:13]2[C:18]=1[N:17]=[CH:16][CH:15]=[CH:14]2)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C1C(=O)N([I:34])C(=O)C1>C1C(=O)N(I)C(=O)C1.CC#N>[CH2:1]([O:8][C:9]1[CH:10]=[C:11]([NH:19][C:20]([O:22][C:23]([CH3:26])([CH3:25])... | 2 |
NC1=CC=C(CO)C=C1.ClC1=C(C=CC(=N1)C(=O)NC)[N+](=O)[O-]>O.O1CCOCC1.C(C)(C)N(C(C)C)CC>OCC1=CC=C(C=C1)NC1=C(C=CC(=N1)C(=O)NC)[N+](=O)[O-] | 3 |
CC1=C(C=CC=C1)N1CCNCC1.ClC1=C(C=C(C=C1)C1=NN(C2=C1CN(CC2)C(C)=O)CC2OC2)[N+](=O)[O-]>>ClC1=C(C=C(C=C1)C1=NN(C2=C1CN(CC2)C(C)=O)CC(CN2CCN(CC2)C2=C(C=CC=C2)C)O)[N+](=O)[O-] | 5 |
[CH3:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.C(O)=O.C(N(CC)CC)C.C(=O)([O-])[O-].[K+].[K+]>C(Cl)Cl>[CH3:1][CH:2]1[CH2:11][CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[NH:3]1 | 1 |
[C:1]([C:4]1[CH:26]=[CH:25][C:7]([O:8][CH2:9][C:10]2[CH:11]=[C:12]([NH:16][C:17]3[CH:18]=[C:19]([CH:22]=[CH:23][CH:24]=3)[C:20]#[N:21])[CH:13]=[CH:14][CH:15]=2)=[C:6]([CH2:27][CH2:28][CH3:29])[C:5]=1[OH:30])(=[O:3])[CH3:2].[N-:31]=[N+:32]=[N-:33].[Na+].Cl.C(N(CC)CC)C>>[OH:30][C:5]1[C:6]([CH2:27][CH2:28][CH3:29])=[C:7](... | 1 |
FC(C(=O)O)(C1=CC=C(C=C1)F)F.NC1=C(C=NN1C)C(=O)N>C[Si](C)(C)OP(=O)=O>FC(C1=NC(=C2C(=N1)N(N=C2)C)O)(C2=CC=C(C=C2)F)F | 3 |
[Cl:1][C:2]1[C:7]([OH:8])=[CH:6][C:5]([N:9]2[C:17](=[O:18])[C:12]3=[CH:13][CH2:14][CH2:15][CH2:16][N:11]3[C:10]2=[O:19])=[C:4]([F:20])[CH:3]=1.[C:21](=O)([O-])[O-].[K+].[K+].CI.[Cl-].[NH4+]>C(OCC)C.C(#N)C>[Cl:1][C:2]1[C:7]([O:8][CH3:21])=[CH:6][C:5]([N:9]2[C:17](=[O:18])[C:12]3=[CH:13][CH2:14][CH2:15][CH2:16][N:11]3[C:... | 1 |
F[C:2](F)(F)[C:3](O)=[O:4].Cl[C:9]1[CH:10]=[C:11]([CH3:19])[C:12]2[N:13]([C:15]([NH2:18])=[N:16][N:17]=2)[N:14]=1.[O-]CC.[Na+].O>C(O)C>[CH2:3]([O:4][C:9]1[CH:10]=[C:11]([CH3:19])[C:12]2[N:13]([C:15]([NH2:18])=[N:16][N:17]=2)[N:14]=1)[CH3:2] | 1 |
F[C:2]1[N:9]=[CH:8][CH:7]=[CH:6][C:3]=1[C:4]#[N:5].[Cl:10][C:11]1[N:16]=[CH:15][C:14]([OH:17])=[CH:13][C:12]=1[F:18]>>[Cl:10][C:11]1[N:16]=[CH:15][C:14]([O:17][C:2]2[N:9]=[CH:8][CH:7]=[CH:6][C:3]=2[C:4]#[N:5])=[CH:13][C:12]=1[F:18] | 1 |
ClC=1C=C(C=CC1)B(O)O.BrC=1C=CC(=C(C1)C)I>>BrC1=CC(=C(C=C1)C1=CC(=CC=C1)Cl)C | 5 |
BrC1=C(C=C(C=C1)Cl)F>>BrC1=C(C(=C(C=C1)Cl)SC)F | 5 |
C(OC(=O)[NH:7][CH:8]1[CH2:13][CH2:12][CH:11]([CH2:14][NH:15][C:16]2[C:21]([Br:22])=[CH:20][N:19]=[C:18]([NH:23][CH2:24][C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=3[O:31][C:32]([F:35])([F:34])[F:33])[N:17]=2)[CH2:10][CH2:9]1)(C)(C)C.C(O)(C(F)(F)F)=O>C(Cl)Cl>[NH2:7][C@H:8]1[CH2:9][CH2:10][C@H:11]([CH2:14][NH:15][C:16]2[... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([N+:9]([O-:11])=[O:10])[CH:5]=[CH:6][C:7]=1F.C([O-])([O-])=O.[K+].[K+].[CH2:18]([NH:22][CH2:23][CH:24]([CH3:26])[CH3:25])[CH:19]([CH3:21])[CH3:20]>CS(C)=O.O>[F:1][C:2]1[CH:3]=[C:4]([N+:9]([O-:11])=[O:10])[CH:5]=[CH:6][C:7]=1[N:22]([CH2:23][CH:24]([CH3:26])[CH3:25])[CH2:18][CH:19]([CH3:21])[CH3:2... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([CH2:9][C:10]([OH:12])=O)[CH:5]=[C:6]([F:8])[CH:7]=1.Cl.[NH2:14][C@H:15]([C:17]([C:19]1([NH2:40])[C:25](=[O:26])[N:24]([CH2:27][CH:28]2[CH2:30][CH2:29]2)[C:23]2[CH:31]=[CH:32][CH:33]=[CH:34][C:22]=2[N:21]([CH2:35][CH:36]2[CH2:38][CH2:37]2)[C:20]1=[O:39])=[O:18])[CH3:16]>>[F:8][C:6]1[CH:5]=[C:4](... | 1 |
N(C(OC(C)C)=O)=NC(OC(C)C)=O.[Cl:15][C:16]1[CH:21]=[CH:20][C:19]([C@@H:22]2[O:28][CH2:27][CH2:26][N:25]([C:29]([O:31][C:32]([CH3:35])([CH3:34])[CH3:33])=[O:30])[CH2:24][C@H:23]2[OH:36])=[CH:18][C:17]=1[F:37].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O=[C:58]1[C:63]([C:64]#[N:65])=[CH:62][CH:61]=[CH:60][NH:59]1>O1CCCC1.O>[C... | 1 |
C([Sn](CCCC)(CCCC)[CH2:6][O:7][CH2:8][O:9][CH3:10])CCC.[Li]CCCC.[Br:24][C:25]1[CH:30]=[CH:29][C:28]([NH:31][C:32]2[C:33]([CH:43]=[O:44])=[CH:34][C:35]3[N:39]([CH3:40])[CH:38]=[N:37][C:36]=3[C:41]=2[F:42])=[C:27]([Cl:45])[CH:26]=1>C1COCC1>[Br:24][C:25]1[CH:30]=[CH:29][C:28]([NH:31][C:32]2[C:33]([CH:43]([OH:44])[CH2:6][O... | 1 |
C(C(C)C)N1N=C(C=C1C1=CC=CC=C1)C(=O)OCC>>C(C(C)C)N1N=C(C=C1C1=CC=CC=C1)C(=O)N | 5 |
[Cl:1][C:2]1[CH:9]=[CH:8][CH:7]=[C:6]([CH3:10])[C:3]=1[C:4]#N.[H-].C([Al+]CC(C)C)C(C)C.CC(C[AlH]CC(C)C)C.Cl.[OH2:31]>CO.C1COCC1>[Cl:1][C:2]1[CH:9]=[CH:8][CH:7]=[C:6]([CH3:10])[C:3]=1[CH:4]=[O:31] | 2 |
ClCOC([C@H](C(C)C)NC(=O)OC)=O.ClC=1C=CC(=C(C1)C1=CC=C(C=C1)CN(NC(=O)C1=CC(=NO1)OC)C[C@H](C(=O)O)O)F>>ClC=1C=CC(=C(C1)C1=CC=C(C=C1)CN(NC(=O)C1=CC(=NO1)OC)C[C@H](C(=O)OCOC([C@H](C(C)C)NC(=O)OC)=O)O)F | 5 |
CC(C)(OC(=O)N(C)[C@H]1[C@H](CC2=CC=CC=C12)OC1OCCCC1)C>>C(C)(C)(C)OC(NC[C@@H]1[C@H](CC2=CC=CC=C12)O)=O | 5 |
Cl[CH2:2][C:3]#[N:4].[CH2:5]([O:7][CH2:8][CH2:9][N:10]1[C:14]2=[N:15][CH:16]=[CH:17][CH:18]=[C:13]2[N:12]=[C:11]1[NH:19][CH:20]1[CH2:25][CH2:24][NH:23][CH2:22][CH2:21]1)[CH3:6].C(=O)([O-])[O-].[Na+].[Na+].CN(C)C=O>O>[CH2:5]([O:7][CH2:8][CH2:9][N:10]1[C:14]2=[N:15][CH:16]=[CH:17][CH:18]=[C:13]2[N:12]=[C:11]1[NH:19][CH:2... | 1 |
Cl.Cl.[NH2:3][C:4]1[CH:5]=[C:6]([N:10]2[C:14]3[CH:15]=[CH:16][C:17]([C:19]([NH:21][CH2:22][C:23]4[CH:24]=[N:25][CH:26]=[CH:27][CH:28]=4)=[O:20])=[CH:18][C:13]=3[N:12]=[CH:11]2)[CH:7]=[CH:8][CH:9]=1.[S:29]1[CH:33]=[CH:32][CH:31]=[C:30]1[S:34](Cl)(=[O:36])=[O:35]>N1C=CC=CC=1>[N:25]1[CH:26]=[CH:27][CH:28]=[C:23]([CH2:22][... | 1 |
C(C=C)[Sn](CCCC)(CCCC)CCCC.ClC1=CC=NC=C1C(=O)OC>N(C)(C)C=O.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].[F-].[K+]>C(C=C)C1=CC=NC=C1C(=O)OC | 3 |
C(C)(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)CC1=CC=C(C=C1)C1=C(C=C(C=C1)C(=O)OC)C.Cl.NC1=CC=C(C=C1)C1=NC(=NN1)C(C(C(=O)O)(F)F)(F)F>>C(C)(C)(C)OC(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)NC1=CC=C(C=C1)C1=NC(=NN1)C(C(C(=O)O)(F)F)(F)F)CC1=CC=C(C=C1)C1=C(C=C(C=C1)C(=O)OC)C | 5 |
[CH3:1][O:2][CH2:3][CH2:4][CH2:5][S:6][C:7]1[CH:8]=[C:9]([O:29][C:30]2[C:31]([CH3:36])=[N:32][CH:33]=[CH:34][CH:35]=2)[C:10]([NH:13][C:14]2[S:18][N:17]=[C:16]([C@H:19]3[CH2:23][O:22]C4(CCCCC4)[O:20]3)[N:15]=2)=[N:11][CH:12]=1.[ClH:37].C(=O)([O-])[O-].[Na+].[Na+]>C(O)C.C(OCC)(=O)C>[ClH:37].[CH3:1][O:2][CH2:3][CH2:4][CH2... | 1 |
[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([OH:15])=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(=O)([O-])[O-].[Cs+].[Cs+].Br[CH:23]([CH2:28][CH3:29])[C:24]([O:26][CH3:27])=[O:25]>CC#N>[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([O:15][CH:23]([CH2:28][CH3:29])[C:24]([O:26][CH3:27])=[O:25])=[CH:13][CH:14]=1)[C... | 1 |
[H-].[Na+].[Cl:3][C:4]1[CH:5]=[C:6]([C:11]2([C:31]([F:34])([F:33])[F:32])[O:15][N:14]=[C:13]([C:16]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=4)[C:19]([C:26]4[CH:27]=[N:28][NH:29][CH:30]=4)=[CH:18][CH:17]=3)[CH2:12]2)[CH:7]=[C:8]([Cl:10])[CH:9]=1.I[CH2:36][C:37]([F:40])([F:39])[F:38].O>CN(C=O)C>[Cl:10][C:8]1[CH:7]=[... | 1 |
[N+:1]([C:4]1[CH:5]=[C:6]([CH2:10][C:11]#[N:12])[CH:7]=[CH:8][CH:9]=1)([O-])=O.[OH-].[Na+]>C(O)(=O)C.O.[Fe]>[NH2:1][C:4]1[CH:5]=[C:6]([CH2:10][C:11]#[N:12])[CH:7]=[CH:8][CH:9]=1 | 2 |
C(C)OC(=O)C1=C(CCOC1)C(=O)O>O.CO[H].C(C)(=O)OC(C)=O.[OH-].[Li+]>C1(OC(C=2COCCC21)=O)=O | 3 |
C(C)OC(C1=C(N=CC(=C1)Br)NC)=O>>C(C)OC(C1=C(N=CC(=C1)CC)NC)=O | 5 |
C(OC([N:6]1[CH2:20][CH2:19][C:18]2[C:9](=[N:10][C:11]3[CH:12]=[CH:13][CH:14]=[C:15]([OH:22])[C:16]=3[C:17]=2[CH3:21])[CH2:8][CH2:7]1)=O)C.[ClH:23]>>[ClH:23].[ClH:23].[OH:22][C:15]1[C:16]2[C:17]([CH3:21])=[C:18]3[CH2:19][CH2:20][NH:6][CH2:7][CH2:8][C:9]3=[N:10][C:11]=2[CH:12]=[CH:13][CH:14]=1 | 1 |
S(=O)(=O)(OC)OC.CC1=CC(N2C3=C(C=C(C=C13)C(C(F)(F)F)(C(F)(F)F)O)SCC2)=O>N(C)(C)C=O.CCO[H].[H-].[Na+]>CC1=CC(N2C3=C(C=C(C=C13)C(C(F)(F)F)(C(F)(F)F)OC)SCC2)=O | 3 |
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