smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCC=1C(=C(C=CC1Cl)N1C(=CC=C1)CNC(C=CC1=CC=C(C=C1)C(NC)=O)=O)Cl>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>ClC1=C(C=CC(=C1CO)Cl)N1C(=CC=C1)CNC(C=CC1=CC=C(C=C1)C(NC)=O)=O | 3 |
C(C)SCN1N=C(C=C1C)[N+](=O)[O-]>>C(C)SCN1N=C(C=C1C)N | 5 |
C(C)N1C2=CC=CC=C2C=2C=CC(=CC12)B1OC(C(O1)(C)C)(C)C.BrC1=C(C=CC=C1)C1=CC(=CC=C1)OC>C1(=CC=CC=C1)C.O.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(C)N1C2=CC=CC=C2C=2C=CC(=CC12)C1=C(C=CC=C1)C1=CC(=CC=C1)O... | 3 |
[CH3:1][C:2]1[CH:7]=[C:6]([O:8][CH2:9][C:10]2[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=2)[CH:5]=[C:4]([CH3:16])[C:3]=1[NH2:17].[Cl:18][CH2:19][C:20](Cl)=[O:21]>CC1C=CC=CC=1>[Cl:18][CH2:19][C:20]([NH:17][C:3]1[C:4]([CH3:16])=[CH:5][C:6]([O:8][CH2:9][C:10]2[CH:11]=[CH:12][CH:13]=[CH:14][CH:15]=2)=[CH:7][C:2]=1[CH3:1])=[O:21] | 1 |
IC1=CC(=CC=C1)I.C(=O)C=1OC(=CC1)B(O)O>>IC=1C=C(C=CC1)C1=CC=C(O1)C=O | 5 |
[Si]([O:8][CH:9]1[CH2:30][CH2:29][CH2:28][C:10]21[O:14][C:13](=[O:15])[N:12]([C:16]1[CH:23]=[CH:22][C:19]([C:20]#[N:21])=[C:18]([Cl:24])[C:17]=1[CH3:25])[CH:11]2[O:26][CH3:27])(C(C)(C)C)(C)C.Cl>O1CCCC1.C(OCC)(=O)C.O>[Cl:24][C:18]1[C:17]([CH3:25])=[C:16]([N:12]2[CH:11]([O:26][CH3:27])[C:10]3([CH2:28][CH2:29][CH2:30][CH:... | 2 |
FC1=CC=C(C=C1)C(N1C(CN(CC1)C(=O)OC(C)(C)C)C(=O)O)C1=CC=C(C=C1)F>N(C)(C)C=O.O.C(C)(C)N(C(C)C)CC.[Cl-].[NH4+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>FC1=CC=C(C=C1)C(N1C(CN(CC1)C(=O)OC(C)(C)C)C(N)=O)C1=CC=C(C=C1)F | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.BrC=1C=C2C(=CNC2=C(C1)C(=O)OCC)C1CC2CCC(C1)S2>CC#N.C1CCCO1.C1(=CC=NC=C1)N(C)C>BrC=1C=C2C(=CN(C2=C(C1)C(=O)OCC)C(=O)OC(C)(C)C)C1CC2CCC(C1)S2 | 3 |
[NH2:1][C:2]1[N:3]=[C:4]([CH3:17])[C:5]2[CH:11]=[C:10](Br)[C:9](=[O:13])[N:8]([CH:14]([CH3:16])[CH3:15])[C:6]=2[N:7]=1.[NH:18]1[CH:22]=[CH:21][C:20](B(O)O)=[N:19]1.C([O-])([O-])=O.[K+].[K+]>O1CCOCC1.O.[Pd].C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC... | 1 |
C(C)OC(C(C(C(F)F)=O)S(C)(C1=CC=C(C=C1)Cl)C1=CC=C(C=C1)Cl)=O>N(C)(C)C=O.Cl>ClC1=CC=C(C=C1)S(CC(C(F)F)=O)(C)C1=CC=C(C=C1)Cl | 3 |
CC1=CC=C(C=C1)S(=O)(=O)OC[C@H]1COC2=C(O1)C(=C(C=C2)[N+](=O)[O-])\C=C\C(CC)=O>>CC1=CC=C(C=C1)S(=O)(=O)OCC1COC=2C(=C3C=CC(=NC3=CC2)CC)O1 | 5 |
N1=CN=C(C2=C1CNCC2)NC2=CC=C(C=C2)C(F)(F)F>>FC(C1=CC=C(C=C1)NC=1C2=C(N=CN1)CN(CC2)C2=CC=CC=C2)(F)F | 5 |
BrC1=C(C=C(C=C1C(F)(F)F)NC1=NNC(=N1)N)Cl.OCC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C>C([O-])([O-])=O.[K+].[K+].O1CCOCC1.COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>OCC(C)(C)NS(=O)(=O)C1=CC=C(C=C1)C1=C(C=C(C=C1Cl)NC... | 3 |
NC1=C2C(=NC=C1[N+](=O)[O-])N(C=C2C(C(F)(F)F)=O)CC2=CC=CC=C2>C1CCCO1.CO[H].O.NN>NC1=C2C(=NC=C1N)N(C=C2C(C(F)(F)F)=O)CC2=CC=CC=C2 | 3 |
NC1=CC=C(C=C1)C.C(C)O[C@@H]1[C@@H](C2=CC=CC=C2C1)NC1=NC(=C(N=C1CC)I)CC>C1(=CC=CC=C1)C.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.CC(C)(C)[O-].[Na+].C1(=C(C=CC=C1)P(C(C)(C)C)C(C)(C)C)C1=CC=CC=C1>C(C)C=1C(=NC(=C(N1)NC1=CC=C(C=C1)C)CC)NC1C(CC2=CC=CC=C12)O | 3 |
C(=C)B1OC(C)(C)C(C)(C)O1.BrC=1C(=C(C=CC1)CC#N)Cl>O.COCCOC.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+]>ClC1=C(C=CC=C1C=C)CC#N | 3 |
[CH2:1]([N:3]([CH2:26][CH3:27])[C:4](=[O:25])[C:5]1[CH:10]=[CH:9][C:8]([CH2:11][N:12]2[C:20]3[CH2:19][CH2:18][NH:17][CH2:16][C:15]=3[C:14]([C:21]([F:24])([F:23])[F:22])=[N:13]2)=[CH:7][CH:6]=1)[CH3:2].[CH:28](O)=O>C=O>[CH2:26]([N:3]([CH2:1][CH3:2])[C:4](=[O:25])[C:5]1[CH:10]=[CH:9][C:8]([CH2:11][N:12]2[C:20]3[CH2:19][C... | 2 |
N1=CN=CC(=C1)B(O)O.BrC1=CC=C2CCN(C2=C1)C([C@H](CC1=CC=CC=C1)NC(OC(C)(C)C)=O)=O>N(C)(C)C=O.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]>O=C([C@H](CC1=CC=CC=C1)NC(OC(C)(C)C)=O)N1CCC2=CC=C(C=C12)C=1C=NC=NC1 | 3 |
CN(CC[C@@H](C=1SC=CC1)OC1=CC=CC2=CC=CC=C12)C(=O)OC1=CC=CC=C1>>CNCC[C@@H](C1=CC=CS1)OC=2C=CC=C3C2C=CC=C3 | 5 |
[O:1]1[C:5]([C:6]2[CH:11]=[CH:10][C:9]([S:12](Cl)(=[O:14])=[O:13])=[CH:8][CH:7]=2)=[CH:4][N:3]=[CH:2]1.O.[NH3:17]>O1CCCC1>[O:1]1[C:5]([C:6]2[CH:11]=[CH:10][C:9]([S:12]([NH2:17])(=[O:14])=[O:13])=[CH:8][CH:7]=2)=[CH:4][N:3]=[CH:2]1 | 1 |
C(C)OC=1C=C(C=CC1OC)C(CC(=O)O)N1C(C=2C(C1=O)=CC(=CC2)O)=O>>C(C)OC=1C=C(C=CC1OC)C(CC(=O)NO)N1C(C=2C(C1=O)=CC(=CC2)O)=O | 5 |
FC(CN1CCNCC1)F.FC1=CC2=C(CC(O2)(C)CO)C=C1[N+](=O)[O-]>C([O-])([O-])=O.[K+].[K+].CS(=O)C>FC(CN1CCN(CC1)C1=C(C=C2CC(COC2=C1)(O)C)[N+](=O)[O-])F | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([C:16]([NH:18][CH2:19][C:20]2[C:21](=[O:29])[NH:22][C:23]([CH3:28])=[CH:24][C:25]=2[CH2:26]O)=[O:17])[C:5]2[CH:6]=[N:7][N:8]([CH:11]3[CH2:15][CH2:14][CH2:13][CH2:12]3)[C:9]=2[CH:10]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(Br)(Br)(Br)[Br:50]>C(Cl)Cl>[Br:1][C:2]1[CH:3]=[C:4]([C:16]([NH:18][CH2... | 1 |
[Cl:1][C:2]1[CH:9]=[C:8]([N:10]([CH2:16][CH:17]2[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]2)[C@H:11]2[CH2:15][CH2:14][NH:13][CH2:12]2)[CH:7]=[CH:6][C:3]=1[C:4]#[N:5].[F:23][C:24]([F:31])([F:30])[CH2:25][S:26](Cl)(=[O:28])=[O:27]>>[Cl:1][C:2]1[CH:9]=[C:8]([N:10]([CH2:16][CH:17]2[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]2)[C... | 2 |
[CH3:1]OC(OC)OC.[CH3:8][C:9]1([CH3:17])[O:14][C:13](=[O:15])[CH2:12][C:11](=[O:16])[O:10]1.[CH3:18][O:19][C:20]1[CH:33]=[CH:32][C:23]([CH2:24][N:25]2[C:29]([NH2:30])=[CH:28][C:27]([CH3:31])=[N:26]2)=[CH:22][CH:21]=1>>[CH3:18][O:19][C:20]1[CH:21]=[CH:22][C:23]([CH2:24][N:25]2[C:29]([NH:30][CH:1]=[C:12]3[C:13](=[O:15])[O... | 1 |
BrC1=CN=C2OCCNC2=C1>>N1C2=C(OCC1)N=CC(=C2)C#N | 5 |
[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C:9]1[CH2:12][CH2:11][C:10]=1[N:13](C=O)[C:14](=[O:16])[CH3:15].C(=O)([O-])[O-].[K+].[K+].C(=O)(O)[O-].[Na+]>C(O)(C)C.C(OCC)(=O)C>[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C:9]1[CH2:12][CH2:11][C:10]=1[NH:13][C:14](=[O:16])[CH3:15] | 2 |
OC1CCN(CCC1)C(=O)OC(C)(C)C>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>C(C)(C)(C)OC(=O)N1CCC(CCC1)OS(=O)(=O)C1=CC=C(C=C1)C | 3 |
[CH3:1][CH:2]([CH3:21])[CH2:3][C:4]1[CH:11]=[CH:10][C:9](B2OC(C)(C)C(C)(C)O2)=[CH:8][C:5]=1[C:6]#[N:7].Br[C:23]1[S:24][C:25]([Br:28])=[CH:26][N:27]=1.C([O-])([O-])=O.[Cs+].[Cs+].O>COCCOC.C(OCC)(=O)C.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2].C(Cl)Cl>[Br:28][C:25]1[S:... | 1 |
C(C)(=O)Cl.ClC1=C(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3O)C=CC(=C1)[N+](=O)[O-]>ClCCl.CCN(CC)CC>C(C)(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC2=C(C=C(C=C2)[N+](=O)[O-])Cl | 3 |
ClC1=C(C=CC(=C1)OC)C1C(C1)(F)F>[N+](=O)(O)[O-].C(C)(=O)OC(C)=O>ClC1=C(C=C(C(=C1)OC)[N+](=O)[O-])C1C(C1)(F)F | 3 |
COC1C=CC(C[O:8][C:9](=[O:14])[C:10]([CH3:13])([CH3:12])[CH3:11])=CC=1.[C:17]([NH:27][C@@H:28]([C:32]([OH:34])=[O:33])[CH:29]([CH3:31])[CH3:30])([O:19][CH2:20][C:21]1[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=1)=[O:18].C1CCC(N=C=NC2CCCCC2)CC1>ClCCl.CN(C)C1C=CN=CC=1>[CH3:11][C:10]([CH3:13])([CH2:12][O:33][C:32](=[O:34])[C@@H:... | 1 |
C(C1=CC=C(C=C1)OC)(=O)Cl.C(C=1C(O)=CC=CC1)(=O)N>c1ccncc1.C(C)(C)O.C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>COC1=CC=C(C=C1)C=1OC2=C(C(N1)=O)C=CC=C2 | 3 |
I/C(=C/[C@H]1N=C(O[C@@H]1C)\C=C\C=1N(C=CC1)COCC[Si](C)(C)C)/CC>CC#N.ClCCl.C(=O)(C(F)(F)F)O.[OH-].[Na+].[Cl-].[NH4+].C(O)([O-])=O.[Na+]>N1C(=CC=C1)/C=C/C=1OC(C(N1)\C=C(/CC)\I)C | 3 |
[N+](=O)([O-])C1=CC=C(C(=O)Cl)C=C1.C(C=1C(O)=CC=CC1)(=O)OC>>OC1=C(C(=O)OC)C=C(C=C1)C(C1=CC=C(C=C1)[N+](=O)[O-])=O | 5 |
[CH:1]([O:4][C:5]([N:7]1[C:13]2[C:14]3[CH2:15][CH2:16][CH2:17][C:18]=3[C:19]([CH3:21])=[CH:20][C:12]=2[CH:11]([N:22]([C:38](=[O:40])[CH3:39])[CH2:23][C:24]2[CH:29]=[C:28]([C:30]([F:33])([F:32])[F:31])[CH:27]=[C:26]([C:34]([F:37])([F:36])[F:35])[CH:25]=2)[CH2:10][CH2:9][CH2:8]1)=[O:6])([CH3:3])[CH3:2].COC(C1C=C2C(=CC=1N... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([C@@H:13]([C:27]2[C:32]([F:33])=[CH:31][CH:30]=[CH:29][N:28]=2)[NH:14][C:15](=[O:26])[C:16]2[CH:21]=[CH:20][C:19]([OH:22])=[C:18]([N+:23]([O-])=O)[N:17]=2)[CH:5]=[CH:6][C:7]=1[O:8][C:9]([F:12])([F:11])[F:10].O.NN.CCOC(C)=O>[Ni].CO>[NH2:23][C:18]1[N:17]=[C:16]([C:15]([NH:14][C@@H:13]([C:4]2[CH:5]... | 1 |
S1C(=CC=C1)B(O)O.BrC1=CC(=C(N)C=C1)[N+](=O)[O-]>O.C([O-])([O-])=O.[K+].[K+].COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CC1=C(C=CC=C1)P(C1=C(C=CC=C1)C)C1=C(C=CC=C1)C>S1C(=CC=C1)C1=CC(=C(N)C=C1)[N+](=O)[O-] | 3 |
[F:1][C:2]1[CH:11]=[C:10]([NH:12][S:13]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)(=[O:15])=[O:14])[C:9]([F:22])=[CH:8][C:3]=1[C:4]([O:6]C)=[O:5].Cl>[OH-].[Li+]>[F:1][C:2]1[CH:11]=[C:10]([NH:12][S:13]([C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)(=[O:14])=[O:15])[C:9]([F:22])=[CH:8][C:3]=1[C:4]([OH:6])=[O:5] | 2 |
FC1=C(C=C(C=C1)C(CC1=CC=CC=C1)O)OC>>FC1=C(C=C(C=C1)C(CC1=CC=CC=C1)=O)OC | 5 |
[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH:9]1[CH2:18][C:17]2[N:16]=[CH:15][CH:14]=[C:13]([CH3:19])[C:12]=2[C:11](=O)[CH2:10]1.C1(C)C=CC(S(O)(=O)=O)=CC=1.[NH2:32][NH:33][C:34]([NH:36][OH:37])=[NH:35].Cl>C(O)C>[ClH:1].[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH:9]1[CH2:18][C:17]2[N:16]=[CH:15][C... | 1 |
CO.[CH2:3]([O:10][C:11]1[CH:28]=[CH:27][C:14]([CH:15]=[C:16]([C:22]([O:24]CC)=[O:23])C(OCC)=O)=[C:13]([O:29][CH3:30])[CH:12]=1)[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1.[C-:31]#[N:32].[K+]>O>[CH2:3]([O:10][C:11]1[CH:28]=[CH:27][C:14]([CH:15]([C:31]#[N:32])[CH2:16][C:22]([OH:24])=[O:23])=[C:13]([O:29][CH3:30])[CH:12]=1)[... | 1 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]2[O:12][C:11]([CH3:14])([CH3:13])[C:10]([CH2:15][NH:16][C:17](=[O:22])[C:18]([F:21])([F:20])[F:19])=[CH:9][C:8]=2[CH:23]=1)([O-:3])=[O:2].ClC1C=CC=C(C(OO)=[O:32])C=1.O.C(=O)([O-])O.[Na+]>ClCCl>[N+:1]([C:4]1[CH:5]=[CH:6][C:7]2[O:12][C:11]([CH3:13])([CH3:14])[C:10]3([CH2:15][NH:16][C:17](=[... | 1 |
IC=1C=C(C=C(C1)I)NC(CCCC(=O)O)=O>C(C)(=O)OC(C)=O.C(C)(=O)[O-].[Na+]>IC=1C=C(C=C(C1)I)N1C(CCCC1=O)=O | 3 |
C([C:3]([S:10]([CH:13]([CH3:15])[CH3:14])(=[O:12])=[O:11])=[CH:4][CH:5]=[CH:6][N:7](C)[CH3:8])#N.[ClH:16].O.[OH-].[Na+]>C(O)(C)C>[Cl:16][N:7]1[CH:6]=[CH:5][CH:4]=[C:3]([S:10]([CH:13]([CH3:15])[CH3:14])(=[O:12])=[O:11])[CH2:8]1 | 1 |
[CH2:1]([NH:8][C:9]1[N:14]2[N:15]=[CH:16][C:17]([C:18]([OH:20])=O)=[C:13]2[N:12]=[CH:11][C:10]=1[C:21]([N:23]1[CH2:28][CH2:27][N:26]([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=2[CH3:35])[CH2:25][CH2:24]1)=[O:22])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:36][S:37]([NH2:40])(=[O:39])=[O:38]>>[CH2:1]([NH:8][C:9]1[N:1... | 1 |
Cl[C:2]1[C:3]2[N:16]([CH3:17])[N:15]=[C:14]([CH2:18][CH2:19][CH3:20])[C:4]=2[N:5]=[C:6]([CH2:8][CH2:9][C:10]([O:12][CH3:13])=[O:11])[N:7]=1.[Cl:21][C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][C:29]=1[O:30][CH3:31])[CH2:25][NH2:26].C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[Cl:21][C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][C:29]=1[O:30][CH... | 1 |
[C:1]([O:5][C:6]([N:8]1[C:16]2[C:11](=[CH:12][CH:13]=[CH:14][CH:15]=2)[CH:10]=[C:9]1B(O)O)=[O:7])([CH3:4])([CH3:3])[CH3:2].[Br:20][C:21]1[CH:22]=[N:23][CH:24]=[C:25](Br)[CH:26]=1.CC([O-])=O.[K+]>O1CCOCC1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.C1C=CC(P(C2C=CC=CC=2)[C-]2C=CC=C2)=CC=1.Cl[Pd]Cl.[Fe+2]>[C:1]([O:5][C:6]([N:... | 1 |
C(C(=O)C)CC(C)=O.BrC1=CC=CC=2C(=NSC21)N>C(C)(=O)O>BrC1=CC=CC=2C(=NSC21)N2C(=CC=C2C)C | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[O:12][C:11]3[CH:13]=[CH:14][CH:15]=[CH:16][C:10]=3[CH:9]=[C:8]([C:17](O)=[O:18])[C:7]=2[CH:20]=1>C(OCC)(=O)C.CCCCCC>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]2[O:12][C:11]3[CH:13]=[CH:14][CH:15]=[CH:16][C:10]=3[CH:9]=[C:8]([CH2:17][OH:18])[C:7]=2[CH:20]=1 | 1 |
[OH:1]O.[OH-].[Na+].[CH3:5][O:6][C:7]1[C:8]([O:28][CH3:29])=[CH:9][C:10]2[N:16]([CH3:17])[C:15](=[O:18])[CH2:14][N:13]=[C:12]([C:19]3[CH:20]=[C:21]([CH:24]=[CH:25][CH:26]=3)[C:22]#[N:23])[C:11]=2[CH:27]=1>O.C(O)C>[CH3:5][O:6][C:7]1[C:8]([O:28][CH3:29])=[CH:9][C:10]2[N:16]([CH3:17])[C:15](=[O:18])[CH2:14][N:13]=[C:12]([... | 2 |
ClC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)O.N1(CCCC1)CCC1=CC=2C=CC(=CC2CC1)NC(C)=O>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.Cl.CCN=C=NCCCN(C)C>ClC1=CC=C(C=C1)C1=CC=C(C=C1)C(=O)NC1=CC=2CCC(=CC2C=C1)CCN1CCCC1 | 3 |
CC.ClC=1C=CC2=C(CCC=3C(=NC=CC3)C2=C2CCN(CC2)C(=O)OCC)C1>O.[OH-].[Na+].O[Li].O>ClC=1C=CC2=C(CCC=3C(=NC=CC3)C2=C2CCNCC2)C1 | 3 |
CNN(NC)CCC.COC(C1=CC(C(=O)N(CCC)C)=CC(=C1)N)=O>>COC(C1=CC(C(=O)N(CCC)C)=CC(=C1)NC(C)=O)=O | 5 |
OC=1C(=CC(=C(OCC(=O)OCC)C1)C)C(CCC=1SC2=C(C1CCC)C=CC(=C2)C(F)(F)F)=NO>O.CCO[H].O[Li].O>OC=1C(=CC(=C(OCC(=O)O)C1)C)C(CCC=1SC2=C(C1CCC)C=CC(=C2)C(F)(F)F)=O | 3 |
C(OCC[CH2:7][CH2:8][CH2:9][N:10]=[N+:11]=[N-:12])(=O)C.[C:13]([O-:16])([O-])=O.[K+].[K+].[C:19]([O-])(=O)C.[K]>CO.O>[N:10]([CH:9]([CH3:19])[CH2:8][CH2:7][CH2:13][OH:16])=[N+:11]=[N-:12] | 1 |
CN1N=CC=2C(=CC=CC12)N.N(=C=S)C1=C(C=CC(=C1)S(=O)(=O)C)OC>>CS(=O)(=O)C=1C=CC(=C(C1)NC(=S)NC1=C2C=NN(C2=CC=C1)C)OC | 5 |
FC=1C=C(C(=O)NCCC)C=CC1O.BrCC1=CC2=C(N=C(N=C2)C#N)N1CCC1=CC=C(C=C1)Cl>>ClC1=CC=C(C=C1)CCN1C(=CC2=C1N=C(N=C2)C#N)COC2=C(C=C(C(=O)NCCC)C=C2)F | 5 |
[NH2:1][CH:2]1[CH2:10][C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[CH2:3]1.[F:11][C:12]([F:19])([F:18])[C:13](OCC)=[O:14]>>[CH2:3]1[C:4]2[C:9](=[CH:8][CH:7]=[CH:6][CH:5]=2)[CH2:10][CH:2]1[NH:1][C:13](=[O:14])[C:12]([F:19])([F:18])[F:11] | 1 |
OCN1C(CC1C#C[Si](C)(C)C)=O.C(C)(=O)OC=C>>OCN1C(C[C@@H]1C#C[Si](C)(C)C)=O | 5 |
FC(C(CCOC(=O)C12CC3(CC(CC(C1)C3)C2)OCOC)(F)F)(S(=O)(=O)[O-])F.[Na+]>>FC(C(CCOC(=O)C12CC3(CC(CC(C1)C3)C2)O)(F)F)(S(=O)(=O)[O-])F.[Na+] | 5 |
[Cl:1][C:2]1[C:7]([CH3:8])=[CH:6][CH:5]=[CH:4][N:3]=1.OO.NC(N)=[O:13].C(N)(N)=O.FC(F)(F)C(O)=O.S(S([O-])=O)([O-])=O.[Na+].[Na+].Cl>ClCCl>[Cl:1][C:2]1[C:7]([CH3:8])=[CH:6][CH:5]=[CH:4][N+:3]=1[O-:13] | 2 |
[CH2:1]([C:3](O)([CH2:6][CH2:7][CH:8]=[C:9]([CH3:14])[CH2:10][CH:11]([CH3:13])[CH3:12])[CH:4]=[CH2:5])[CH3:2].P(Br)(Br)[Br:17]>>[Br:17][CH2:2][CH:1]=[C:3]([CH2:4][CH3:5])[CH2:6][CH2:7][CH:8]=[C:9]([CH3:14])[CH2:10][CH:11]([CH3:13])[CH3:12] | 1 |
BrC1=CC=C(C=C1)[C@]12[C@](C3=NC=C(C=C3O1)Cl)([C@@H]([C@@H]([C@H]2C2=CC=CC=C2)C(=O)OC)O)O>c1ccncc1.CS(=O)(=O)Cl>BrC1=CC=C(C=C1)[C@]12[C@](C3=NC=C(C=C3O1)Cl)([C@@H]([C@@H]([C@H]2C2=CC=CC=C2)C(=O)OC)OS(=O)(=O)C)O | 3 |
NCCC(=O)O.COC(=O)C=1C(=C2C=C(C(N(C2=C(N1)C=1C=NC=CC1)CC1=CC=CC=C1)=O)C1=CC=C(C=C1)C(F)(F)F)O>>C(C1=CC=CC=C1)N1C(C(=CC2=C(C(=NC(=C12)C=1C=NC=CC1)C(=O)NCCC(=O)O)O)C1=CC=C(C=C1)C(F)(F)F)=O | 5 |
C(C1=CC=CC=C1)OC(=O)[C@@H]1N(CCC1)C(=O)[C@@H]1CN(CCC1)C(=O)OC(C)(C)C>C1(=CC=CC=C1)C.Cl.O1CCOCC1>Cl.N1C[C@H](CCC1)C(=O)N1[C@H](CCC1)C(=O)OCC1=CC=CC=C1 | 3 |
N12C[C@@H](C(CC1)CC2)NC(=O)C=2OC1=C(C2)C=CC=C1Br.CC1(OB(OC1(C)C)C1=C(C=CC=C1)N)C>>NC1=C(C=CC=C1)C1=CC=CC=2C=C(OC21)C(=O)N[C@H]2CN1CCC2CC1 | 5 |
C(C)(=O)N(C(C1=C(C(=CC=C1)N(CC)C(C1=CC=C(C=C1)C#N)=O)OC)=O)C1=C(C=C(C=C1Cl)C(C(F)(F)F)(C(F)(F)F)F)Br>C1CCCO1.[OH-].[Na+]>BrC1=C(C(=CC(=C1)C(C(F)(F)F)(C(F)(F)F)F)Cl)NC(C1=C(C(=CC=C1)N(CC)C(C1=CC=C(C=C1)C#N)=O)OC)=O | 3 |
[CH:1]1[CH:6]=[C:5]2[C:7]([CH:10]=O)=[CH:8][S:9][C:4]2=[CH:3][CH:2]=1.[S:12]([NH2:16])([NH2:15])(=[O:14])=[O:13].S(=O)(=O)(O)N.[BH4-].[Li+]>C1COCC1>[S:9]1[CH:8]=[C:7]([CH2:10][NH:15][S:12]([NH2:16])(=[O:14])=[O:13])[C:5]2[CH:6]=[CH:1][CH:2]=[CH:3][C:4]1=2 | 2 |
ClCC(=O)O.N1C(C=NC=C1)=O>>O=C1N(C=CN=C1)CC(=O)O | 5 |
[I-].[C:2]([CH:5]1[CH2:10][CH2:9][N:8]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:7][CH:6]1[OH:18])(=[NH:4])[NH2:3].C[OH:20]>C([O-])(=O)C.[Ag+]>[C:14]([OH:20])(=[O:13])[CH3:17].[C:2]([CH:5]1[CH2:10][CH2:9][N:8]([C:11]([O:13][C:14]([CH3:16])([CH3:15])[CH3:17])=[O:12])[CH2:7][CH:6]1[OH:18])(=[NH:3])[NH2... | 1 |
N1=CC=C(C=C1)CN.C(C1=CC=CC=C1)N(C=1N=CC=C2C1NC(=C2)C(=O)O)CC2=CC=CC=C2>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C(C1=CC=CC=C1)N(C=1N=CC=C2C1NC(=C2)C(=O)NCC2=CC=NC=C2)CC2=CC=CC=C2 | 3 |
C(C)(C)I.C(C)C1(C(NC2=CC=C(C=C12)[N+](=O)[O-])=O)CC>>C(C)C1(C(N(C2=CC=C(C=C12)[N+](=O)[O-])C(C)C)=O)CC | 5 |
COC=C(C(=O)OCC)C(=O)OCC.O1CCC2=C1C(=CC=C2)N>CCO[H]>O1CCC2=C1C(=CC=C2)NC=C(C(=O)OCC)C(=O)OCC | 3 |
BrC=1C=CC(=C(C1)[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C)F.N[C@](C[C@@H](C(F)(F)F)O)(C)C1=C(C=CC(=C1)Br)F>[Cu]I.O1CCOCC1.[I-].[Na+].CN([C@H]1[C@@H](CCCC1)N)C>FC1=C(C=C(C=C1)I)[C@]1(N=C(O[C@@H](C1)C(F)(F)F)N)C | 3 |
[CH2:1]([SH:4])[CH2:2]C.[CH3:5]N(C=O)C.[Br:10][C:11]1[N:12]=[C:13](Br)[N:14]2[CH:19]=[CH:18][N:17]=[C:16]([NH2:20])[C:15]=12>>[Br:10][C:11]1[N:12]=[C:13]([S:4][CH:1]([CH3:2])[CH3:5])[N:14]2[CH:19]=[CH:18][N:17]=[C:16]([NH2:20])[C:15]=12 | 1 |
FC1=CC=C(C=C1)[C@H](C)N.C1(CC1)C1=CC(=NN1)NC1=CC(=C(C#N)C=C1[N+](=O)[O-])F>C(C)(C)N(C(C)C)CC.C(CCC)O>C1(CC1)C1=CC(=NN1)NC1=CC(=C(C#N)C=C1[N+](=O)[O-])N[C@@H](C)C1=CC=C(C=C1)F | 3 |
[OH:1][C:2]([CH3:36])([CH3:35])[CH2:3][C@:4]1([C:29]2[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=2)[CH2:10][CH2:9][CH2:8][N:7]([C@H:11]([C:13]2[CH:18]=[CH:17][C:16](B3OC(C)(C)C(C)(C)O3)=[CH:15][CH:14]=2)[CH3:12])[C:6](=[O:28])[NH:5]1.[CH:37]1([N:40]2[CH:45]=[CH:44][C:43]([I:46])=[CH:42][C:41]2=[O:47])[CH2:39][CH2:38]1>>[CH:3... | 1 |
CN=C=O.FC1=CC=C(C=C1)CN1C(=NC2=C1C=CC=C2)NC2CCN(CC2)CCNC=2SC=CN2>C1CCCO1>FC1=CC=C(C=C1)CN1C(=NC2=C1C=CC=C2)NC2CCN(CC2)CCN(C(=O)NC)C=2SC=CN2 | 3 |
[CH3:1][C:2]1[CH2:6][C:5](=[O:7])[N:4]([C:8]2[CH:16]=[CH:15][C:11]([C:12]([OH:14])=O)=[CH:10][CH:9]=2)[N:3]=1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.C[O:42][C:43](=[O:56])[C@H:44]([OH:55])[C@H:45]([NH2:54])[CH2:46][C:47]1[CH:52]=[CH:51][CH:50]=[CH:49][C:48]=1[Cl:53].CCN(C(C)C)C(C)C.[OH-].[Na+]>CN(C=O)C.... | 1 |
[CH3:1][O:2][C:3](=[O:37])[CH2:4][C@H:5]1[CH2:10][C@@H:9]([CH2:11][CH2:12][C:13]2[N:14]([CH:32]([CH3:34])[CH3:33])[C:15](I)=[C:16]([C:25]3[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=3)[C:17]=2[C:18]2[CH:23]=[CH:22][C:21]([F:24])=[CH:20][CH:19]=2)[O:8][C:7]([CH3:36])([CH3:35])[O:6]1.[CH2:38]([NH2:45])[C:39]1[CH:44]=[CH:43][CH... | 2 |
C(C)(C)(C)OC(NCCC1=CC=C(C=C1)OC1=CC=C(C=C1)NC(C)=O)=O>>NCCC1=CC=C(OC2=CC=C(C=C2)NC(C)=O)C=C1 | 5 |
C(CC)C1=C(OCCCOC=2C=C3C=CN(C3=CC2)CC(=O)OC)C=CC(=C1)C=1SC2=C(N1)CCCC2>O.C1CCCO1.O[Li].O>C(CC)C1=C(OCCCOC=2C=C3C=CN(C3=CC2)CC(=O)O)C=CC(=C1)C=1SC2=C(N1)CCCC2 | 3 |
C(N(CC)CC)C.[CH3:8][O:9][C:10]1[CH:11]=[C:12]2[C:17](=[CH:18][CH:19]=1)[N:16]=[CH:15][CH:14]=[C:13]2[CH2:20][CH2:21][CH2:22][C@@H:23]1[CH2:28][CH2:27][NH:26][CH2:25][C@@H:24]1[CH:29]=[CH2:30].[C:31](Cl)(=[O:38])[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1.O>C(Cl)(Cl)Cl>[C:31]([N:26]1[CH2:27][CH2:28][C@@H:23]([CH2:22]... | 1 |
FC1=C(C=CC(=C1)I)C>>FC1=C(C(=O)O)C=CC(=C1)I | 5 |
BrC1=C(OC2=CC(=C(C=C2)OC)C(C)C)C(=CC(=C1)[N+](=O)[O-])Br>>BrC1=C(OC2=CC(=C(C=C2)O)C(C)C)C(=CC(=C1)[N+](=O)[O-])Br | 5 |
C(C)OC(=O)C=1N=NC(=CC1)OCC=1N(N=NC1C1=NC=CC=C1)C>O.C1CCCO1.CO[H].O[Li].O>CN1N=NC(=C1COC1=CC=C(N=N1)C(=O)O)C1=NC=CC=C1 | 3 |
COC1=C(C(=CC(=C1)C1=CN(C(C2=CC(=NC=C12)NC)=O)C)OC)CN1CCC2(CN(CCO2)C(=O)OC(C)(C)C)CC1>ClCCl.C(=O)(C(F)(F)F)O>COC=1C=C(C=C(C1CN1CCC2(CNCCO2)CC1)OC)C1=CN(C(C2=CC(=NC=C12)NC)=O)C | 3 |
C(C1=CC=CC=C1)NC(C(=O)OC)C1=CC=CC=C1>C1CCCO1.[OH-].[Na+]>C(C1=CC=CC=C1)NC(C(=O)O)C1=CC=CC=C1 | 3 |
ClC(=O)OC.C(C)(=O)N1CC2=C(CC1)N(N=C2C=2C=C(C#N)C=CC2)[C@H]2[C@@H](CC1=C(C=C(C=C21)F)F)O>>COC(=O)N1CC2=C(CC1)N(N=C2C2=CC(=CC=C2)C#N)[C@H]2[C@@H](CC1=C(C=C(C=C21)F)F)O | 5 |
NC1=CC2=C(NC(N2)=O)C=C1.CS(=O)C1=NN2C(C=N1)=CC=C2C2=CC=C(C=C2)S(=O)(=O)C>>CS(=O)(=O)C1=CC=C(C=C1)C1=CC=C2C=NC(=NN21)NC2=CC1=C(NC(N1)=O)C=C2 | 3 |
[C-]#N.[Zn+2].[C-]#N.BrC1=CN=CC=2CN(C(C(OC21)([2H])[2H])([2H])[2H])C(C(C(F)F)(C)C)=O>N(C)(C)C=O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>[2H]C1(OC2=C(CN(C1([2H])[2H])C(C(C(F)F)(C)C)=O)C=NC=C2C#N)[2H] | 3 |
S1C(=CC=C1)C(=O)O.NC[C@H](NC(C1=C(C=C(C=C1)C(=O)NCC1=C2C=CNC2=CC=C1)Cl)=O)C(=O)O>>S1C(=CC=C1)C(=O)NC[C@H](NC(C1=C(C=C(C=C1)C(=O)NCC1=C2CCNC2=CC=C1)Cl)=O)C(=O)O | 5 |
Cl.ClCCN1CCCC1.OC=1C=C(\C=C\2/COC3=CC(=C(C(=C3C2=O)OC)OC)OC)C=CC1OC>>COC1=C2C(/C(/COC2=CC(=C1OC)OC)=C/C1=CC(=C(C=C1)OC)OCCN1CCCC1)=O | 5 |
S(=O)(=O)(C1=CC=C(C)C=C1)N1C=C(C2=C1N=CN=C2)C#N>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-].[NH4+]>N1=CN=CC2=C1NC=C2C#N | 3 |
[NH2:1][CH:2]([C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[C:3]1[CH:16]=[CH:15][C:6]2[NH:7][C:8]([NH:10][C:11](=[O:14])[O:12][CH3:13])=[N:9][C:5]=2[CH:4]=1.[ClH:23]>O>[ClH:23].[ClH:23].[NH2:1][CH:2]([C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1)[C:3]1[CH:16]=[CH:15][C:6]2[NH:7][C:8]([NH:10][C:11](=[O:14])[O:12][CH3... | 1 |
COC([C@H](COCC1=CC=CC=C1)C)=O>C1CCCO1.CO[H].[BH4-].[Li+]>C(C1=CC=CC=C1)OC[C@@H](CO)C | 3 |
C(CCC)S(=O)(=O)Cl.ClC=1C=C2C(=CC(OC2=CC1)=O)O>ClCCl.C(C)(C)N(C(C)C)CC>ClC=1C=CC2=C(C(=CC(O2)=O)OS(=O)(=O)CCCC)C1 | 3 |
C1(CCCCC1)CCCOC1=CC(N(C=C1)CCC(C(=O)NOC1OCCCC1)(S(=O)(=O)C)C)=O>O.ClCCl.Cl.O1CCOCC1>C1(CCCCC1)CCCOC1=CC(N(C=C1)CCC(C(=O)NO)(S(=O)(=O)C)C)=O | 3 |
Cl[C:2]1[N:7]=[C:6]([Cl:8])[N:5]=[C:4]([NH:9][C:10]2[N:11]=[CH:12][N:13]([CH2:15][O:16][CH3:17])[CH:14]=2)[N:3]=1.Cl.[F:19][C:20]1[CH:21]=[N:22][C:23]([C@@H:26]([NH2:28])[CH3:27])=[N:24][CH:25]=1>>[Cl:8][C:6]1[N:7]=[C:2]([NH:28][C@H:26]([C:23]2[N:24]=[CH:25][C:20]([F:19])=[CH:21][N:22]=2)[CH3:27])[N:3]=[C:4]([NH:9][C:1... | 2 |
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