smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
BrC=1C(=C(C(=C(C(=O)O)C1)O)Cl)OC>N(C)(C)C=O.C1CCCO1.ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl>BrC=1C(=C(C(=C(C(=O)OC)C1)O)Cl)OC | 3 |
C(C)OC(OCC)OCC.CC1(OC(=O)CC(=O)O1)C.FC=1C=C(N)C=C(C1)F>>FC=1C=C(C=C(C1)F)NC=C1C(OC(OC1=O)(C)C)=O | 3 |
C(C)(C)(C)C1=NC(=C(C(=O)O)C=C1)N1CCCCC1.NC=1C=C(C=CC1)CS(=O)(=O)CC1=CC(=CC=C1)N>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>C(C)(C)(C)C1=CC=C(C(=N1)N1CCCCC1)C(=O)NC1=CC(=CC=C1)S(=O)(=O)C | 3 |
BrC=1C=C2CN(CC2=C(C1)F)S(=O)(=O)C1=CC=C(C)C=C1>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].C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C.C(CCC)[Sn]([Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC>FC=1C=C(C=C2CN(CC12)S(=O)(=O)C1=CC=C(C)C=C1)[Sn](CCCC)(CCCC)CCCC | 3 |
[CH3:1][N:2]([CH3:7])[CH2:3][C:4](O)=[O:5].C(N(CC)CC)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.Cl.[NH2:40][CH2:41][CH2:42][O:43][C:44]1[CH:49]=[CH:48][C:47]([NH:50][C:51](=[O:60])[C:52]2[CH:57]=[CH:56][CH:55]=[C:54]([O:58][CH3:59])[CH:53]=2)=[CH:46][C:45]=1[C:61]1[N:65]([CH3:66])[N:64]=[CH:63][CH:62]=1.C... | 1 |
FC1=NC(=C(C#N)C=C1)C.NC1(CC1)C=1C(NC2=CC=C(C=C2C1)Cl)=O>>ClC=1C=C2C=C(C(NC2=CC1)=O)C1(CC1)NC1=NC(=C(C#N)C=C1)C | 5 |
N[C:2]1[CH:12]=[CH:11][C:10]2[CH:9]3[CH2:13][CH:5]([CH2:6][N:7]([C:14](=[O:19])[C:15]([F:18])([F:17])[F:16])[CH2:8]3)[C:4]=2[CH:3]=1.N([O-])=O.[Na+].[ClH:24]>O.Cl[Cu]>[Cl:24][C:2]1[CH:12]=[CH:11][C:10]2[CH:9]3[CH2:13][CH:5]([CH2:6][N:7]([C:14](=[O:19])[C:15]([F:18])([F:17])[F:16])[CH2:8]3)[C:4]=2[CH:3]=1 | 1 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.FC([C@@H](C)NC(=O)C=1C=CC2=C(N[C@H]3CCN2C3)N1)(F)F.NC=1C=C(C(=O)NC(C)C)C=CN1>C1CCCO1.CCN(CC)CC>C(C)(C)NC(=O)C1=CC(=NC=C1)NC(=O)N1C2=C(N3CC[C@H]1C3)C=CC(=N2)C(=O)N[C@@H](C(F)(F)F)C | 3 |
[C:1]1([C@@H:7]([NH2:9])[CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:10][C:11]1([CH3:19])[O:18][CH2:17][CH:16]2[CH:14]([O:15]2)[CH2:13][O:12]1>CC(O)C>[CH3:10][C:11]1([CH3:19])[O:18][CH2:17][C@@H:16]([OH:15])[C@H:14]([NH:9][C@H:7]([C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)[CH3:8])[CH2:13][O:12]1 | 1 |
[Br-].Br[C:3]1[CH:25]=[C:24]2[C:6]([CH2:7][C:8]([CH3:27])([CH3:26])[CH2:9][C:10]32[CH2:15][CH2:14][S:13][C:12]([NH:16][C:17](=[O:23])[O:18][C:19]([CH3:22])([CH3:21])[CH3:20])=[N:11]3)=[CH:5][CH:4]=1.[Li+].C[Si]([N-:33][Si](C)(C)C)(C)C.C1(C)C=CC=CC=1.Cl.C([O-])([O-])=O.[Na+].[Na+]>O1CCOCC1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2... | 2 |
[Si](C1=CC=CC=C1)(C1=CC=CC=C1)(C(C)(C)C)OCCCC1C(NC(N(C1=O)C(C)C)=O)=O.F.C(C)N(CC)CC>C1CCCO1>OCCCC1C(NC(N(C1=O)C(C)C)=O)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:26]=[CH:27][C:28]=1[O:29][CH3:30])[CH2:5][N:6]([CH2:18][C:19]1[CH:24]=[CH:23][C:22]([F:25])=[CH:21][CH:20]=1)[C:7](=[O:17])[CH:8]=[C:9]1[C:13](=[O:14])[O:12]C(C)(C)[O:10]1.N#N>>[Cl:1][C:2]1[CH:3]=[C:4]([CH:26]=[CH:27][C:28]=1[O:29][CH3:30])[CH2:5][N:6]([CH2:18][C:19]1[CH:20]=[CH:21][C:22]([... | 2 |
I[C:2]1[CH:10]=[CH:9][CH:8]=[CH:7][C:3]=1[C:4]([OH:6])=[O:5].[NH2:11][C:12]1[N:16]([CH3:17])[N:15]=[CH:14][CH:13]=1.C([O-])([O-])=O.[K+].[K+]>O>[CH3:17][N:16]1[C:12]([NH:11][C:2]2[C:3](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:4]([OH:6])=[O:5])=[CH:13][CH:14]=[N:15]1 | 2 |
Br[C:2]1[CH:24]=[C:23]([CH3:25])[C:5]([O:6][C:7]2[N:11]([CH3:12])[C:10]3[C:13]([CH:18]([CH2:21][CH3:22])[CH2:19][CH3:20])=[CH:14][CH:15]=[C:16]([Cl:17])[C:9]=3[N:8]=2)=[C:4]([Cl:26])[CH:3]=1.C([Li])CCC.[CH3:32][Si:33](N=C=O)([CH3:35])[CH3:34].O>O1CCCC1>[Cl:17][C:16]1[C:9]2[N:8]=[C:7]([O:6][C:5]3[C:23]([CH3:25])=[CH:24]... | 2 |
[N:1]1[CH:6]=[CH:5][C:4]([CH2:7][C:8](=[O:10])[CH3:9])=[CH:3][CH:2]=1.[N+:11]([C:14]1[CH:15]=[C:16]([CH:19]=[CH:20][CH:21]=1)[CH:17]=O)([O-:13])=[O:12].C([O-])(=O)C.[NH2+]1CCCCC1>C1C=CC=CC=1>[N+:11]([C:14]1[CH:15]=[C:16]([CH:17]=[C:7]([C:4]2[CH:5]=[CH:6][N:1]=[CH:2][CH:3]=2)[C:8](=[O:10])[CH3:9])[CH:19]=[CH:20][CH:21]=... | 1 |
COC(C1=CC(=CC(=C1)SC)NC(=O)OC(C)(C)C)=O>Cl.O1CCOCC1>Cl.COC(C1=CC(=CC(=C1)SC)N)=O | 3 |
N=1NN=NC1N1CCN(CC1)C(=O)OC(C)(C)C>CC#N.C(=O)(C(F)(F)F)O>FC(C1=NN=C(O1)N1CCN(CC1)C(=O)OC(C)(C)C)(F)F | 3 |
C([O:4][C:5]1[CH:10]=[CH:9][C:8]([C:11]2[N:12]=[C:13]([CH2:26][C:27]3[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=3)[C:14]([N:17](S(C)(=O)=O)[S:18]([CH3:21])(=[O:20])=[O:19])=[N:15][CH:16]=2)=[CH:7][CH:6]=1)(=O)C.[OH-].[Na+].Cl>CO>[CH2:26]([C:13]1[C:14]([NH:17][S:18]([CH3:21])(=[O:20])=[O:19])=[N:15][CH:16]=[C:11]([C:8]2[CH:9... | 1 |
C1(CCCC1)=O.BrC1=C(C=CC=C1)C(F)(F)F>O.C1CCCO1.ClCCl.Cl.C(CCC)[Li].C(C)(C)O>FC(C1=C(C=CC=C1)C1(CCCC1)O)(F)F | 3 |
C(C)(C)(C)OC(=O)NCCN1CCN(CC1)C1=CC=C(C=C1)[N+](=O)[O-]>CCO[H].[HH].[Pd]>NC1=CC=C(C=C1)N1CCN(CC1)CCNC(=O)OC(C)(C)C | 3 |
[C:1]([N:9]1[CH2:13][C@@H:12]([O:14][CH2:15][CH2:16][OH:17])[C@H:11]([Br:18])[CH2:10]1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(CC)CC)C.[S:26](Cl)([C:29]1[CH:35]=[CH:34][C:32]([CH3:33])=[CH:31][CH:30]=1)(=[O:28])=[O:27].O>CN(C)C1C=CN=CC=1.C1(C)C=CC=CC=1>[C:1]([N:9]1[CH2:13][C@@H:12]([O:14][CH2:15][CH2:16][O... | 1 |
[C:1]([C:3]1[C:13]([CH3:14])=[CH:12][CH:11]=[CH:10][C:4]=1[O:5][CH2:6][CH:7]1[O:9][CH2:8]1)#[N:2].C(C1C(C)=CC=CC=1O)#N.C(C1OC1)[Cl:26].[C:30]([NH2:34])([CH3:33])([CH3:32])[CH3:31]>[OH-].[Na+].CO>[ClH:26].[C:1]([C:3]1[C:13]([CH3:14])=[CH:12][CH:11]=[CH:10][C:4]=1[O:5][CH2:6][CH:7]([OH:9])[CH2:8][NH:34][C:30]([CH3:33])([... | 1 |
C(C1=CC=CC=C1)S.BrC=1C=NC2=C(N=CC=C2C1)Cl>O1CCOCC1.C(C)(C)N(C(C)C)CC.[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.C1(=CC=CC=C1)P(C1=CC=CC=2C(C3=CC=CC(=C3OC12)P(C1=CC=CC=C1)C1=CC=CC=C1)(C)C)C1=CC=CC=C1>C(C1=CC=CC=C1)SC=1C=NC2=C(N=CC=C2C1)Cl | 3 |
C[Si](C)(C)C#C.BrC1=CC=C2C(=N1)N(C=C2)C(=O)C2=CC=CC=C2>[Cu]I.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].CCN(CC)CC>C[Si](C)(C)C#CC1=CC=C2C(=N1)N(C=C2)C(C2=CC=CC=C2)=O | 3 |
Cl.[NH2:2][CH2:3][C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)=O.[C:12]([CH2:17][C:18]([O:20][CH2:21][CH3:22])=[O:19])(=O)[CH:13]([CH3:15])[CH3:14].C([O-])(=O)C.[Na+]>O>[CH2:21]([O:20][C:18]([C:17]1[C:4]([C:6]2[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=2)=[CH:3][NH:2][C:12]=1[CH:13]([CH3:15])[CH3:14])=[O:19])[CH3:22] | 1 |
[Cl:1][C:2]1[CH:40]=[CH:39][C:5]2[N:6]([C:20](=[O:38])[C:21]3[CH:26]=[CH:25][C:24]([NH:27][C:28](=[O:36])[C:29]4[CH:34]=[CH:33][CH:32]=[CH:31][C:30]=4[CH3:35])=[CH:23][C:22]=3[CH3:37])[CH2:7][CH2:8][CH2:9][CH:10]([O:11][C:12]([CH2:14][CH2:15][CH2:16][C:17]([OH:19])=[O:18])=[O:13])[C:4]=2[CH:3]=1.C(=O)([O-])O.[Na+:45]>C... | 1 |
BrCC(=O)OC(C)(C)C.[N+](=O)([O-])C=1C=C2C=C(NC2=CC1)C(=O)NC1=CC=CC=C1>CC(C)(C)[O-].[K+].C1CCCO1.ClCCl.C1COCCOCCOCCOCCOCCO1>N(C1=CC=CC=C1)C(=O)C=1N(C2=CC=C(C=C2C1)[N+](=O)[O-])CC(=O)OC(C)(C)C | 3 |
C(OCC)(OCC)(OCC)OCC.CC1=NOC(=C1C1=CC(=C(C(=C1)N)N)I)C>>C(C)OC1=NC2=C(N1)C=C(C=C2I)C=2C(=NOC2C)C | 3 |
ClCC=O.Cl.NCC=1NC(C2=C(N1)C(=NN2)C2CCCC2)=O>CO[H].C(#N)[BH3-].[Na+]>ClCCNCC=1NC(C2=C(N1)C(=NN2)C2CCCC2)=O | 3 |
Cl.ClCC=1C=NNC1.ClC1=CC=C(C=C1)C1=CNC=2N=CN=C(C21)N>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC1=CC=C(C=C1)C1=CN(C=2N=CN=C(C21)N)CC=2C=NNC2 | 3 |
CC1(OB(OC1(C)C)C(=C)C)C.BrC=1C=C(C=C2C3(C(NC12)=O)CCCCC3)[N+](=O)[O-]>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].C([O-])([O-])=O.[K+].[K+].C(C)(=O)OCC.O1CCOCC1>[N+](=O)([O-])C=1C=C2C3(C(NC2=C(C1)C(=C)C)=O)CCCCC3 | 3 |
Br[C:2]1[CH:11]=[CH:10][C:5]([C:6]([O:8][CH3:9])=[O:7])=[CH:4][CH:3]=1.[CH:12]([CH2:14][C:15]([OH:17])=[O:16])=[CH2:13].C(N(CCCC)CCCC)CCC.C1(C)C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C.Cl.[H][H].COC(=O)C1C=CC(CCCC(O)=O)=CC=1>C1(C)C=CC=CC=1.C(O)C.[Pd].C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[CH3:9][O:8][C:6](=[O:7])[C:5]1[CH:10]=[C... | 2 |
C1(CC1)C1=C(O[C@@H]2[C@H](CCCC2)N(C(OC(C)(C)C)=O)CC)C=C(C(=C1)S(N(C1=NC=NC=C1)CC1=C(C=C(C=C1)OC)OC)(=O)=O)F>C(=O)O>C1(CC1)C=1C(=CC(=C(C1)S(=O)(=O)NC1=NC=NC=C1)F)O[C@@H]1[C@H](CCCC1)NCC | 3 |
[NH2:1][C:2]1[CH:7]=[C:6]([C:8]2[S:9][C:10](Cl)=[CH:11][CH:12]=2)[CH:5]=[CH:4][C:3]=1[NH:14][C:15](=[O:21])[O:16][C:17]([CH3:20])([CH3:19])[CH3:18].CN(C)[C@@H]1CCN(CC2C=CC(C(O)=O)=CC=2)C1.[O:40]1[CH2:45][CH2:44][N:43]([CH:46]2[CH2:50][CH2:49][N:48]([C:51]3[CH:59]=[CH:58][C:54]([C:55](O)=[O:56])=[CH:53][CH:52]=3)[CH2:47... | 1 |
[N+](=O)([O-])C=1C=C(C=CC1)S(=O)(=O)Cl.Cl.FC1(CNC1)F>ClCCl.CCN(CC)CC>FC1(CN(C1)S(=O)(=O)C1=CC(=CC=C1)[N+](=O)[O-])F | 3 |
ClC(OC=1C(=C(C(=O)/C(/C(=O)OCC)=C/NC2=CC=C(C=C2)CN2CCCC2)C=C(C1F)F)F)(F)F>>ClC(OC=1C(=C(C=C2C(C(=CN(C12)C1=CC=C(C=C1)CN1CCCC1)C(=O)OCC)=O)F)F)(F)F | 5 |
FC=1C=C(C=NC1)B(O)O.FC(S(=O)(=O)OC=1[C@]2(C)[C@@H](CC1)[C@@H]1CCC=3C=C(C=CC3[C@H]1CC2)C(=O)OC)(F)F>C1(=CC=CC=C1)C.CCO[H].C([O-])([O-])=O.[Na+].[Na+].[Cl-].[Li+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>FC=1C=C(C=NC1)C=1[C@]2(C... | 3 |
[F:1][C:2]([F:22])([F:21])[O:3][C:4]1[CH:5]=[C:6]([C:10]2[CH:15]=[CH:14][N:13]=[C:12]([CH2:16][C:17](OC)=[O:18])[CH:11]=2)[CH:7]=[CH:8][CH:9]=1.[NH3:23].CO>>[F:1][C:2]([F:22])([F:21])[O:3][C:4]1[CH:5]=[C:6]([C:10]2[CH:15]=[CH:14][N:13]=[C:12]([CH2:16][C:17]([NH2:23])=[O:18])[CH:11]=2)[CH:7]=[CH:8][CH:9]=1 | 2 |
ClC1=C(C=C(C=C1)C1=NN(C2=C1CN(CC2)S(=O)(=O)C)CCCN2CCOCC2)C#CC2=CC=C1C[C@@H](NCC1=C2)C(=O)OC>>ClC1=C(C=C(C=C1)C1=NN(C2=C1CN(CC2)S(=O)(=O)C)CCCN2CCOCC2)C#CC2=CC=C1C[C@@H](NCC1=C2)CO | 5 |
BrC1=C(OC=2N=CN=C(C21)OC2CN(CCC2)NC(=O)OC(C)(C)C)C2=CC=CC=C2>>BrC1=C(OC=2N=CN=C(C21)OC2CNCCC2)C2=CC=CC=C2 | 5 |
Cl.CN.BrC1=NC=CC(=C1)[C@H](CC)NC(=O)C=1C2=C(C=NC1)N(N=C2)C2=CC=C(C=C2)F>CS(=O)C.C(C)(C)N(C(C)C)CC>CNC1=NC=CC(=C1)[C@H](CC)NC(=O)C=1C2=C(C=NC1)N(N=C2)C2=CC=C(C=C2)F | 3 |
CI.FC=1C=C(C#N)C=C(C1)C(=O)C1=CC2=C(NC(O2)=O)C(=C1)C>N(C)(C)C=O.[H-].[Na+]>CN1C(OC2=C1C(=CC(=C2)C(=O)C=2C=C(C#N)C=C(C2)F)C)=O | 3 |
C1(=CC=C(C=C1)S(=O)(=O)Cl)C.C(C)(C)(C)OC(COCCCCO)=O>>CC1=CC=C(C=C1)S(=O)(=O)OCCCCOCC(=O)OC(C)(C)C | 5 |
C[Si]([N-][Si](C)(C)C)(C)C.[Li+].F[C:12]1[CH:17]=[C:16]([O:18][CH3:19])[CH:15]=[CH:14][C:13]=1[C:20]1[NH:29][C:28](=[O:30])[C:27]2[C:22](=[CH:23][C:24]([O:33][CH3:34])=[CH:25][C:26]=2[O:31][CH3:32])[N:21]=1.[CH2:35]([N:42]1[CH2:47][CH2:46][CH:45]([NH2:48])[CH2:44][CH2:43]1)[C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1... | 2 |
FC1=C(C=C2CCC=3C(=NOC3C3=C(C(=NO3)C3=CC=CC=C3)C(F)(F)F)C2=C1)C(=O)OC>O.C1CCCO1.O[Li].O>FC1=C(C=C2CCC=3C(=NOC3C3=C(C(=NO3)C3=CC=CC=C3)C(F)(F)F)C2=C1)C(=O)O | 3 |
FC=1C(=NC=C(C1)C(F)(F)F)N1N=CC(=C1C)C(=O)NC=1C=NC(=C(C1)C)C1CCC(CC1)=O>>FC=1C(=NC=C(C1)C(F)(F)F)N1N=CC(=C1C)C(=O)NC=1C=NC(=C(C1)C)[C@@H]1CC[C@H](CC1)O | 5 |
CC1=NNC(=C1)B1OC(C(O1)(C)C)(C)C.FC(S(=O)(=O)OC=1C=C(C=2N(C1)N=CC2C#N)C2=CC=C(C=C2)N2CCN(CC2)C(CC(C)(C)C)=O)(F)F>O.C(C)OCC.CO[H].O1CCOCC1.C([O-])([O-])=O.[Na+].[Na+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CC(CC(=O)N1CCN(CC1)C... | 3 |
[NH:1]([C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)=[O:19])[CH2:2][C:3]([NH:5][C@H:6]([C:8]([N:10]1[CH2:17][CH2:16][CH2:15][C@H:11]1[C:12](O)=[O:13])=[O:9])[CH3:7])=[O:4].[N+:28](C1C=CC=CC=1NCC(O)=O)([O-])=O.OS([O-])=O.[Na+].[OH-].[Na+]>CO>[NH:1]([C:18]([O:20][CH2:21][C:22]1[CH:27]=[CH:26][CH:25... | 1 |
[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([OH:10])=[CH:9][C:4]=2[CH:3]=[CH:2]1.CCN(CC)CC.[CH3:18][Si:19](Cl)([CH3:21])[CH3:20]>C(Cl)Cl>[O:1]1[C:5]2[CH:6]=[CH:7][C:8]([O:10][Si:19]([CH3:21])([CH3:20])[CH3:18])=[CH:9][C:4]=2[CH:3]=[CH:2]1 | 2 |
COC([C@@H](NC(C(F)(F)F)=O)CC1=CC(=C(C(=C1)Cl)OCCC=1N=C(OC1)C1=CC(=CC=C1)OCC1=CC=CC=C1)Cl)=O>>ClC=1C=C(C[C@H](N)C(=O)O)C=C(C1OCCC=1N=C(OC1)C1=CC(=CC=C1)O)Cl | 5 |
C(C(C)C)=O.C1(CCCCCCC1)C1=C(C=CC=C1)N1CCNCC1>>C1(CCCCCCC1)C1=C(C=CC=C1)N1CCN(CC1)CC(C)C | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][C@@H:12]([N:14]([C:19]([C:21]2[N:25]([CH2:26][CH2:27][CH2:28][CH2:29][O:30][CH3:31])[C:24]3[CH:32]=[C:33]([F:36])[CH:34]=[CH:35][C:23]=3[N:22]=2)=[O:20])[CH2:15][CH:16]([CH3:18])[CH3:17])[CH2:11][C@@H:10]([C:37](O)=[O:38])[CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].CN1CCOCC1.C(Cl)(=O)OCC.[... | 1 |
[I:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][O:8][C@H:9]1[CH2:33][CH2:32][C@@:31]2([CH3:34])[C:11](=[CH:12][CH2:13][C@@H:14]3[C@@H:30]2[CH2:29][CH2:28][C@@:27]2([CH3:35])[C@H:15]3[CH2:16][CH2:17][C@@H:18]2[C@H:19]([CH3:26])[CH2:20][CH2:21][CH2:22][CH:23]([CH3:25])[CH3:24])[CH2:10]1.S(CCCCCCO[C@H]1CC[C@@]2(C)C(=CC[C@... | 1 |
C(C)(C)(C)C=1N(C2=CC=C(C=C2C1)NC(=O)C1(CC1)C1=CC2=C(OC(O2)(F)F)C=C1)CC(CO)O>>C(C)(C)(C)C=1N(C2=CC=C(C=C2C1)NC(=O)C1(CC1)C1=CC2=C(OC(O2)(F)F)C=C1)CC(C(=O)O)=O | 5 |
[CH3:1][O:2][CH2:3][CH2:4][C:5]1[CH:16]=[CH:15][C:8]([O:9]/[CH:10]=[CH:11]\[C:12]([OH:14])=[O:13])=[CH:7][CH:6]=1>CCO.[Pd]>[CH3:1][O:2][CH2:3][CH2:4][C:5]1[CH:16]=[CH:15][C:8]([O:9][CH2:10][CH2:11][C:12]([OH:14])=[O:13])=[CH:7][CH:6]=1 | 1 |
N(N)C(=O)OCC.[Si](C)(C)(C(C)(C)C)OCC1(C(NC2=C(O1)C=CC(=C2)[N+](=O)[O-])=S)CO[Si](C)(C)C(C)(C)C>>[Si](C)(C)(C(C)(C)C)OCC1(C(=NC2=C(O1)C=CC(=C2)[N+](=O)[O-])NNC(=O)OCC)CO[Si](C)(C)C(C)(C)C | 5 |
N1CCC2=CC=CC=C12.BrC1=CC(=C(C(=O)OC(C)(C)C)C=C1)NC1=CC=C(C=C1)F>>FC1=CC=C(NC2=C(C(=O)OC(C)(C)C)C=CC(=C2)N2CCC3=CC=CC=C23)C=C1 | 5 |
Cl.FC(C=1C=C(C=C(C1)C(F)(F)F)[C@@H](C)O[C@@H]1[C@H]([C@@H]2CNC[C@@H]2CC1)C1=CC=C(C=C1)F)(F)F>CO[H].C=O.[Na+].[BH4-].C(C)(=O)[O-].[Na+]>FC(C=1C=C(C=C(C1)C(F)(F)F)[C@@H](C)O[C@@H]1[C@H]([C@@H]2CN(C[C@@H]2CC1)C)C1=CC=C(C=C1)F)(F)F | 3 |
C(=O)(O)CN(CC(=O)O)CCN(CCN(CC(=O)O)CC(=O)OCC)CC(=O)O>c1ccncc1.C(C)(=O)OC(C)=O>O=C1OC(CN(C1)CCC(C(=O)O)NCCN(CC(=O)O)CC(=O)OCC)=O | 3 |
ClC=1C(=NC=CC1)Cl.FC(C1=CC=C(C=N1)NC=1C2=C(N=CN1)CCNC2)(F)F>>C(C1=CC=CC=C1)N1CC2=C(N=CN=C2NC=2C=NC(=CC2)C(F)(F)F)CC1 | 5 |
C(O[C:4](=O)[CH2:5][CH2:6][N:7]1[CH2:11][CH2:10][CH2:9][CH:8]1[CH3:12])C.[Br:14][C:15]1[CH:16]=[C:17]([NH2:22])[C:18]([NH2:21])=[CH:19][CH:20]=1>>[Br:14][C:15]1[CH:20]=[CH:19][C:18]2[NH:21][C:4]([CH2:5][CH2:6][N:7]3[CH2:11][CH2:10][CH2:9][CH:8]3[CH3:12])=[N:22][C:17]=2[CH:16]=1 | 2 |
C[O:2][C:3]([C:5]1[C:6]([C:24]2[CH:29]=[CH:28][C:27]([C:30]([OH:32])=O)=[CH:26][CH:25]=2)=[CH:7][CH:8]=[C:9]([C:11]2[S:12][CH:13]=[C:14]([C:16]3[CH:21]=[CH:20][C:19]([Cl:22])=[C:18]([Cl:23])[CH:17]=3)[N:15]=2)[CH:10]=1)=[O:4].[CH2:33]([N:35]([CH2:40][CH3:41])[CH2:36][CH2:37][CH2:38][NH2:39])[CH3:34]>>[Cl:23][C:18]1[CH:... | 1 |
[N+](=O)([O-])C1=CC=CC=2N(C=NC21)C2=CC=C(C#N)C=C2>CCO[H].[HH].[Pd]>NC1=CC=CC=2N(C=NC21)C2=CC=C(C#N)C=C2 | 3 |
[H-].[Na+].CN(C=O)C.[C:8]1([C:14]2[CH:15]=[C:16]3[C:20](=[CH:21][CH:22]=2)[NH:19][C:18]([C:23]([O:25][CH2:26][CH3:27])=[O:24])=[CH:17]3)[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1.Br[CH2:29][CH2:30][CH2:31][O:32][C:33]([C:46]1[CH:51]=[CH:50][CH:49]=[CH:48][CH:47]=1)([C:40]1[CH:45]=[CH:44][CH:43]=[CH:42][CH:41]=1)[C:34]1[CH:... | 2 |
C(C1=CC=CC=C1)N.C12C(CCC2C1)=O>CO[H].ClCCl.[Na+].[BH4-].C(C)(=O)O>C(C1=CC=CC=C1)N[C@H]1[C@H]2C[C@H]2CC1 | 3 |
COC(C1=CC(C(=O)NCC(OC)OC)=CC(=C1)OCCCC=C)=O>>COC(C1=CC(C(=O)NCC=O)=CC(=C1)OCCCC=C)=O | 5 |
ClC=1C=CC=2N=C(N=C(C2N1)OCC)N.C1(CC1)NC(=O)C=1SC(=CC1)B1OC(C(O1)(C)C)(C)C>>NC=1N=C(C2=C(N1)C=CC(=N2)C2=CC=C(S2)C(NC2CC2)=O)OCC | 5 |
COC1=C2C=CC(=CC2=CC=C1)C=CC(=O)O>C(Cl)(Cl)(Cl)[H].S(O)(O)(=O)=O.CCO[H]>COC1=C2C=CC(=CC2=CC=C1)C=CC(=O)OCC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C[C@@H]1N[C@@H](CNC1)C>ClCCl>C[C@@H]1CN(C[C@@H](N1)C)C(=O)OC(C)(C)C | 3 |
O=C1C(CCC1)C(=O)OCC>N(C)(C)C=O.CO[H].Cl.C[O-].[Na+].Cl.NC(=N)N>NC1=NC(=C2C(N1)=CC=C2)O | 3 |
C(C=C)(=O)Cl.Cl.N1CCC(CC1)C1=CC=C(C=C1)NC=1N=C(N=NC1C(=O)N)N1C[C@@H](CCC1)NC(=O)N1CCCCC1>N(C)(C)C=O.C(=O)(C(F)(F)F)O.C(C)(C)N(C(C)C)CC>N1(CCCCC1)C(=O)N[C@H]1CN(CCC1)C=1N=NC(=C(N1)NC1=CC=C(C=C1)C1CCN(CC1)C(CC)=O)C(=O)N | 3 |
ClC=1C(=CC=C2[C@@H](CC(OC12)(C)C)NC(OC(C)(C)C)=O)F>>ClC=1C(=CC=C2[C@@H](CC(OC12)(C)C)N)F | 5 |
COCCN.C(C1=CC=CC=C1)OC1=NC=CC(=C1)C=1C(=NC(=CC1)C(F)(F)F)Cl>>C(C1=CC=CC=C1)OC1=NC=CC(=C1)C=1C(=NC(=CC1)C(F)(F)F)NCCOC | 5 |
OC1=C(C(=O)O)C=CC=C1O.NCCNC(C[C@H]1C=2N(C3=C(C(=N1)C1=CC=C(C=C1)Cl)C=C(C=C3)OC)C(=NN2)C)=O>>ClC1=CC=C(C=C1)C1=N[C@H](C=2N(C3=C1C=C(C=C3)OC)C(=NN2)C)CC(=O)NCCNC(C2=C(C(=CC=C2)O)O)=O | 5 |
[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([NH:15][C:16]2[C:25]3[C:20](=[CH:21][CH:22]=[C:23](Br)[CH:24]=3)[N:19]=[CH:18][N:17]=2)=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([Sn](CCCC)(CCCC)[C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][N:33]=1)CCC>O1CCOCC1.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](... | 1 |
ClC1=C(C=C(C(=C1)O)Cl)/C=C/C(=O)OC(C)(C)C>[HH].C(C)(=O)OCC.[Rh]>ClC1=C(C=C(C(=C1)O)Cl)CCC(=O)OC(C)(C)C | 3 |
C(C1=CC=CC=C1)OC1=CN2C(=C(C(=C2C=C1)OC)C)C(=O)C=1C=CC2=C(C(OC(=N2)C2=CC=CC=C2)=O)C1>>NC1=C(C(=O)O)C=C(C=C1)C(=O)C1=C(C(=C2C=CC(=CN12)OCC1=CC=CC=C1)OC)C | 5 |
ClC1=C(C=CC(=C1)C(F)(F)F)NN.ClC=1C(OC(C1Cl)O)=O>Cl>ClC=1C(N(N=CC1Cl)C1=C(C=C(C=C1)C(F)(F)F)Cl)=O | 3 |
C(C=C)(=O)Cl.ClC=1C=C2C3=C(NC2=CC1)[C@@H](NCC3)CC(C)C>>ClC=1C=C2C3=C(NC2=CC1)[C@@H](N(CC3)C(C=C)=O)CC(C)C | 5 |
[N+](=O)([O-])C.C1(=CC=CC=C1)C1=CC=C(O1)C=O>CO[H].[OH-].[Na+]>[N+](=O)([O-])C=CC=1OC(=CC1)C1=CC=CC=C1 | 3 |
C(C)N(CCN(C)CC=1C=C(C(=O)OC)C=C(C1)C)CC>C1CCCO1.CO[H]>C(C)N(CCN(C)CC=1C=C(C(=O)O)C=C(C1)C)CC | 3 |
[CH3:1][N:2]1[CH:6]=[C:5]([N:7]2[C:12](=[O:13])[CH2:11][O:10][C:9]3[N:14]=[C:15]([C:24]4[CH:29]=[CH:28][C:27]([C:30]5([NH:34]C(=O)OC(C)(C)C)[CH2:33][CH2:32][CH2:31]5)=[CH:26][CH:25]=4)[C:16]([C:18]4[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=4)=[CH:17][C:8]2=3)[CH:4]=[N:3]1>C(O)(C(F)(F)F)=O>[NH2:34][C:30]1([C:27]2[CH:28]=[CH... | 1 |
[OH:1][C:2]1[CH:7]=[CH:6][C:5]([S:8][CH2:9][CH2:10][CH2:11][C:12]([OH:14])=O)=[CH:4][CH:3]=1.[CH2:15]([O:17][C:18]1[CH:26]=[CH:25][CH:24]=[CH:23][C:19]=1[CH2:20][NH:21][CH3:22])[CH3:16]>>[CH2:15]([O:17][C:18]1[CH:26]=[CH:25][CH:24]=[CH:23][C:19]=1[CH2:20][N:21]([CH3:22])[C:12](=[O:14])[CH2:11][CH2:10][CH2:9][S:8][C:5]1... | 2 |
[Br-].C1(=O)N(CCCCCC[P+](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[C:5](=[O:32])[C:4]2=CC=CC=C12.[CH3:38][C:39](C)([O-:41])C.[K+].[C:44]1([C:52]2[CH:57]=CC=C[CH:53]=2)C=CC(C=O)=[CH:46][CH:45]=1.O>C1COCC1.C(OCC)(=O)C>[C:39]([O:32][CH2:5][CH3:4])(=[O:41])[CH3:38].[CH3:46][CH2:45][CH2:44][CH:52]([CH3:57])[CH3:53] | 2 |
COC1=C(C=C(C=C1)C1=CC=C(C=C1)CO)C>ClCCl.Br>BrCC1=CC=C(C=C1)C1=CC(=C(C=C1)OC)C | 3 |
N1(CCCC1)C(=O)[C@H]1CN(CCC1)C1=CC=C2C(=N1)NC(=N2)C2=CC=CC(=N2)C(=O)OC>C1(=CC=CC=C1)C.O1CCOCC1.N.C[Al](C)C>N1(CCCC1)C(=O)[C@H]1CN(CCC1)C1=CC=C2C(=N1)NC(=N2)C2=CC=CC(=N2)C(=O)N | 3 |
[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[C:8]([C:11]([NH:13][C@@H:14]3[CH2:19][CH2:18][O:17][CH2:16][C@H:15]3[OH:20])=[O:12])=[CH:9][NH:10][C:3]=12.[F:21][C:22]1[CH:29]=[CH:28][C:25]([CH2:26]Br)=[CH:24][CH:23]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>CN(C=O)C>[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[C:8]([C:11]([NH:13][C@@H:14]3[CH2:19... | 2 |
BrC1=NC=CC=C1.C(=O)[C@H]1CN(C[C@H](C1)N(CC(C)C)C(=O)C1=NC2=C(N1CCCCOC)C=CC=C2)C(=O)OC(C)(C)C>C1CCCO1.C(CCC)[Li]>OC([C@H]1CN(C[C@H](C1)N(CC(C)C)C(=O)C1=NC2=C(N1CCCCOC)C=CC=C2)C(=O)OC(C)(C)C)C2=NC=CC=C2 | 3 |
C(C1=CC=CC=C1)OC(=O)Cl.FC1=C(C(=CC(=C1)[N+](=O)[O-])F)N1CC[Si](CC1)(C)C>C1CCCO1.[HH].[Pd].C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)OC(NC1=CC(=C(C(=C1)F)N1CC[Si](CC1)(C)C)F)=O | 3 |
[C:1]([O:5][C:6]([N:8]1[CH2:16][CH2:15][CH:11]([C:12]([OH:14])=O)[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2].CCN=C=NCCCN(C)C.[N:28]1[CH:33]=[CH:32][C:31]([CH2:34][CH2:35][CH2:36][SH:37])=[CH:30][CH:29]=1>C(Cl)Cl.CN(C1C=CN=CC=1)C>[C:1]([O:5][C:6]([N:8]1[CH2:9][CH2:10][CH:11]([C:12]([S:37][CH2:36][CH2:35][CH2:34][C... | 2 |
C1(=CC=CC=C1)N=C=O.N1(C=NC=C1)CC=1C=C(N)C=CC1OC1=CC=CC=C1>ClCCl.CCN(CC)CC>N1(C=NC=C1)CC=1C=C(C=CC1OC1=CC=CC=C1)NC(=O)NC1=CC=CC=C1 | 3 |
C(C1=CC=CC=C1)OC(=O)NCC[B-](F)(F)F.[K+].BrC1=CC=2C=3N(C(N(C2N=C1)CC1=CC=C(C=C1)OC)=O)N=CN3>C1(=CC=CC=C1)C.O.C(=O)([O-])[O-].[Cs+].[Cs+]>COC1=CC=C(CN2C(N3C(C4=C2N=CC(=C4)CCNC(OCC4=CC=CC=C4)=O)=NC=N3)=O)C=C1 | 3 |
[NH2:1][C:2]1[S:6][C:5]([C:7]2[N:12]3[N:13]=[CH:14][C:15]([C:16]([C:18]4[S:19][CH:20]=[CH:21][CH:22]=4)=[O:17])=[C:11]3[N:10]=[CH:9][CH:8]=2)=[CH:4][CH:3]=1.[CH:23]([N:26]=[C:27]=[O:28])([CH3:25])[CH3:24]>>[CH:23]([NH:26][C:27]([NH:1][C:2]1[S:6][C:5]([C:7]2[N:12]3[N:13]=[CH:14][C:15]([C:16]([C:18]4[S:19][CH:20]=[CH:21]... | 2 |
ClC=1C=CC2=C([C@H](O[C@@H](C=3N2C(=NN3)CC(C)(C)C)CCC(=O)N3CCC(CC3)CC(=O)OCC)C3=C(C(=CC=C3)OC)OC)C1>>C(C)C(C(=O)O)C1CCN(CC1)C(CC[C@@H]1C=2N(C3=C([C@H](O1)C1=C(C(=CC=C1)OC)OC)C=C(C=C3)Cl)C(=NN2)CC(C)(C)C)=O | 5 |
ClC=1C(=C(C=CC1F)CN)F.C(C1=CC=CC=C1)OC=1C(C(=COC1C(=O)OC)C(=O)O)=O>N(C)(C)C=O.ClCCl.CCN(CC)CC.Cl.C(C(=O)Cl)(=O)Cl>C(C1=CC=CC=C1)OC1=C(OC=C(C1=O)C(NCC1=C(C(=C(C=C1)F)Cl)F)=O)C(=O)OC | 3 |
C1(CCCCC1)=O.BrCC(=O)OCC>C(C)OCC.[Zn].C1=CC=CC=C1>OC1(CCCCC1)CC(=O)OCC | 3 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([CH:7]2[CH2:12][CH2:11][C:10](=O)[CH2:9][CH2:8]2)[CH:2]=1.[CH:14](OCC)=O.[H-].[Na+].CC(O)=O.O.[NH2:26][NH2:27]>C1COCC1.C(O)C.CCOCC>[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([CH:7]2[CH2:12][CH2:11][C:10]3[NH:27][N:26]=[CH:14][C:9]=3[CH2:8]2)[CH:2]=1 | 2 |
COCCNS(=O)(=O)C1=CC=C(CNC(=O)C=2C=3C=NN(C3C=CC2)C2=CC=C(C=C2)F)C=C1>ClCCl.B(Br)(Br)Br>OCCNS(=O)(=O)C1=CC=C(CNC(=O)C=2C=3C=NN(C3C=CC2)C2=CC=C(C=C2)F)C=C1 | 3 |
C1([C@:4]2([OH:12])[CH2:8][CH2:7][NH:6][C@H:5]2[CH:9](C)C)CC1.F[C:14]1[CH:21]=[CH:20][C:17]([C:18]#[N:19])=[C:16]([O:22][CH3:23])[CH:15]=1.[C:24](=O)([O-])[O-].[Li+].[Li+]>>[OH:12][C@H:4]1[CH2:8][C@@H:7]([CH3:24])[N:6]([C:14]2[CH:21]=[CH:20][C:17]([C:18]#[N:19])=[C:16]([O:22][CH3:23])[CH:15]=2)[C@H:5]1[CH3:9] | 1 |
CC1=CC=C(C=C1)C1=CC(=NO1)C=O.C(C(C)C)[C@H]1C(N[C@H](CN1)CC(C)C)=O.C(C(C)C)[C@H]1C(N[C@H](CN1CC1=NOC(=C1)C1=CC=CC=C1)CC(C)C)=O>>C(C(C)C)[C@H]1C(N[C@H](CN1CC1=NOC(=C1)C1=CC=C(C=C1)C)CC(C)C)=O | 5 |
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