smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
NC=1C(=NC=CC1N)C=1C=C(CNS(=O)(=O)C)C=C(C1)F.CC1=C(C=NC=C1)C=1C=C2C(=CN1)N(N=C2C=O)C2OCCCC2>>FC=1C=C(CNS(=O)(=O)C)C=C(C1)C1=NC=CC2=C1N=C(N2)C2=NNC1=CN=C(C=C12)C=1C=NC=CC1C | 5 |
[NH2:1][C:2]1[CH:6]=[C:5]([C:7]([CH3:10])([CH3:9])[CH3:8])[O:4][N:3]=1.[CH2:11]([N:13]([CH2:17][CH3:18])[C:14](Cl)=[O:15])[CH3:12]>>[CH2:11]([N:13]([CH2:17][CH3:18])[C:14]([NH:1][C:2]1[CH:6]=[C:5]([C:7]([CH3:10])([CH3:9])[CH3:8])[O:4][N:3]=1)=[O:15])[CH3:12] | 1 |
C(C1=CC=CC=C1)N([C@H](C(=O)OC)CC1CCCCCC1)CC(=NO)C1=CC(=CC(=C1)F)F>>C1(CCCCCC1)C[C@H]1C(NC(CN1)C1=CC(=CC(=C1)F)F)=O | 5 |
BrC1=C(CN2C(=NC=3N(C(N(C(C23)=O)C)=O)C)Cl)C=CC=C1.Cl.Cl.NC1CNCCC1>N(C)(C)C=O.CCN(CC)CC.CC(C)O>NC1CN(CCC1)C1=NC=2N(C(N(C(C2N1CC1=C(C=CC=C1)Br)=O)C)=O)C | 3 |
C1(=CCCCC1)C=1OC2=C(C(C1)=O)C=CC=C2CC(=O)O>S(O)(O)(=O)=O.CCO[H]>C1(=CCCCC1)C=1OC2=C(C(C1)=O)C=CC=C2CC(=O)OCC | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.FC1=CC(=C(C=O)C=C1)[N+](=O)[O-]>CS(=O)C>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=CC(=C(C=C1)C=O)[N+](=O)[O-] | 3 |
[CH3:1][C:2]1[CH:3]=[C:4]([S:8][C:9]2[CH:14]=[CH:13][C:12]([S:15]([NH:18][C@@H:19]([C:23]([O:25][C:26]([CH3:29])([CH3:28])[CH3:27])=[O:24])[CH:20]([CH3:22])[CH3:21])(=[O:17])=[O:16])=[CH:11][CH:10]=2)[CH:5]=[CH:6][CH:7]=1.Cl.Cl[CH2:32][CH2:33][N:34]1[CH2:39][CH2:38][O:37][CH2:36][CH2:35]1.C([O-])([O-])=O.[K+].[K+]>CN(C... | 1 |
[CH3:1][C:2]1[CH:3]=[N:4][C:5]([C:12]2[N:17]=[CH:16][CH:15]=[CH:14][N:13]=2)=[C:6]([CH:11]=1)[C:7]([O:9]C)=[O:8].[OH-].[Na+]>CO>[CH3:1][C:2]1[CH:3]=[N:4][C:5]([C:12]2[N:13]=[CH:14][CH:15]=[CH:16][N:17]=2)=[C:6]([CH:11]=1)[C:7]([OH:9])=[O:8] | 2 |
CS(=O)(=O)Cl.C(C)SC(CCO)C>ClCCl>CS(=O)(=O)OCCC(C)SCC | 3 |
[C:1]([C:9]1[CH:10]=[CH:11][C:12]([N+:18]([O-])=O)=[C:13]([CH:17]=1)[C:14]([NH2:16])=[O:15])(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.S1C=CC=C1>CO.[Pd]>[NH2:18][C:12]1[CH:11]=[CH:10][C:9]([C:1](=[O:8])[C:2]2[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=2)=[CH:17][C:13]=1[C:14]([NH2:16])=[O:15] | 1 |
[CH2:1]([O:8][C:9]([NH:11][CH:12]([CH:20]1[O:41][CH:21]1[CH:22]([NH:30][C:31]([O:33][CH2:34][C:35]1[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=1)=[O:32])[CH2:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=1)[CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[BH4-].[Na+].F... | 1 |
[NH2:1][C:2]1[N:3]=[CH:4][C:5]([C:12]2[CH:13]=[C:14]([CH:18]=[CH:19][CH:20]=2)[C:15]([OH:17])=O)=[N:6][C:7]=1[C:8]([NH:10][CH3:11])=[O:9].O[N:22]1[C:26]2[CH:27]=[CH:28][CH:29]=[CH:30][C:25]=2N=[N:23]1.CN1CCOCC1.C1(NN)C=CC=CC=1>CN(C=O)C.C(OCC)(=O)C>[NH2:1][C:2]1[C:7]([C:8]([NH:10][CH3:11])=[O:9])=[N:6][C:5]([C:12]2[CH:2... | 1 |
N1N=CN=C1.[N+](=O)([O-])C1=CC=C(N1)C(=O)NC(C)C1=CN=C(N=N1)NC1=CC(=C(C(=C1)OC)OC)OC>>CC=1N=C(N2N=C(N=CC21)NC2=CC(=C(C(=C2)OC)OC)OC)C=2NC(=CC2)[N+](=O)[O-] | 5 |
O.[CH2:2]([NH2:11])[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH3:10].[C:12]([CH2:16][CH2:17][CH2:18][CH2:19][C:20](Cl)=[O:21])([O:14]C)=[O:13].[OH-].[Na+]>CCOCC>[CH2:2]([NH:11][C:20](=[O:21])[CH2:19][CH2:18][CH2:17][CH2:16][C:12]([OH:14])=[O:13])[CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH3:10] | 1 |
[C:1]([C:3]1[CH:4]=[C:5]([CH2:9][CH2:10][CH2:11][OH:12])[CH:6]=[CH:7][CH:8]=1)#[CH:2].Br[C:14]1[CH:15]=[C:16]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[CH:17]=[CH:18][CH:19]=1>>[C:16]1([C:20]2[CH:21]=[CH:22][CH:23]=[CH:24][CH:25]=2)[CH:17]=[CH:18][CH:19]=[C:14]([C:2]#[C:1][C:3]2[CH:4]=[C:5]([CH2:9][CH2:10][CH2:11... | 1 |
ClC=1C=CC(=NC1)C(=O)O.NC=1C=C(C=CC1)C12NC(COCC2C1)=S>>S=C1NC2(CC2COC1)C=1C=C(C=CC1)NC(=O)C1=NC=C(C=C1)Cl | 3 |
C(=O)[O-].[K+].C(C1=CC=CC=C1)(=O)N[C@@H](CC1=CC=C(OC(C(=O)O)C=2N=NN(N2)C(C)(C2=CC=CC=C2)C)C=C1)C(NCCCCC1=CC=CC=C1)=O>CCO[H].[Pd]>C(C1=CC=CC=C1)(=O)N[C@@H](CC1=CC=C(OC(C(=O)O)C=2N=NNN2)C=C1)C(NCCCCC1=CC=CC=C1)=O | 3 |
[Na].[SH:2][CH2:3][C:4]([O:6][CH3:7])=[O:5].[Na+].[I-].Cl[CH2:11][CH2:12][CH2:13][C:14]([O:16][CH3:17])=[O:15]>CO>[CH3:7][O:6][C:4](=[O:5])[CH2:3][S:2][CH2:11][CH2:12][CH2:13][C:14]([O:16][CH3:17])=[O:15] | 1 |
C(C1=CC=CC=C1)OC(NCCC1CCN(CC1)C1=C(C=NC2=CC(=C(C=C12)OC)OC)C#N)=O>O(O[H])[H].O.CCO[H].[OH-].[Na+]>C(C1=CC=CC=C1)OC(NCCC1CCN(CC1)C1=C(C=NC2=CC(=C(C=C12)OC)OC)C(N)=O)=O | 3 |
[C:1]([O:5][CH2:6][CH2:7][OH:8])([CH3:4])([CH3:3])[CH3:2].C(N(CC)CC)C.[C:16]1([CH3:26])[CH:21]=[CH:20][C:19]([S:22](Cl)(=[O:24])=[O:23])=[CH:18][CH:17]=1>C(Cl)Cl>[C:1]([O:5][CH2:6][CH2:7][O:8][S:22]([C:19]1[CH:20]=[CH:21][C:16]([CH3:26])=[CH:17][CH:18]=1)(=[O:24])=[O:23])([CH3:4])([CH3:3])[CH3:2] | 1 |
[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CC1=C(C=CC=C1N)C(C)=O>>C(=C)(C)C=1C(=C(N)C=CC1)C | 5 |
ClC=1C=C(C=CC1Cl)C1C(NNC1C1=CC=NC=C1)=O>CO[H]>ClC=1C=C(C=CC1Cl)C=1C(NNC1C1=CC=NC=C1)=O | 3 |
FC1=C(C=C(C(=C1)C)SCC(F)(F)F)N1N=C(C=C1NCC#C)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F>C(Cl)(Cl)(Cl)[H].ClC=1C=C(C(=O)OO)C=CC1>FC1=C(C=C(C(=C1)C)S(=O)CC(F)(F)F)N1N=C(C=C1NCC#C)OC(C(OC(C(C(F)(F)F)(F)F)(F)F)F)(F)F | 3 |
Br[C:2]1[N:11]=[C:10]([C:12]([NH:14][CH2:15][C:16]2[CH:21]=[CH:20][C:19]([F:22])=[CH:18][CH:17]=2)=[O:13])[C:9]([OH:23])=[C:8]2[C:3]=1[CH:4]=[CH:5][CH:6]=[N:7]2.[CH3:24][N:25]1[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]1.[C:31]([OH:37])([C:33]([F:36])([F:35])[F:34])=[O:32]>CN1C(=O)N(C)CCC1>[F:34][C:33]([F:36])([F:35])[C:31... | 1 |
CON=C(C)[C@H]1[C@@H](C1)C1=C(C=CC=C1F)Cl>>ClC1=C(C(=CC=C1)F)[C@H]1[C@@H](C1)C(C)NOC | 5 |
COC(C(CCO)(C)C)=O>ClCCl.CCN(CC)CC.C(C(=O)Cl)(=O)Cl.CS(=O)C>COC(C(CC=O)(C)C)=O | 3 |
BrC1=C(C=CC=C1)NS(=O)(=O)CCCCCCCCCCCC.C(CCC)[Sn](C1=CC=C(C=C1)[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC>>C1(=C(C=CC=C1)NS(=O)(=O)CCCCCCCCCCCC)C1=CC=C(C=C1)C1=C(C=CC=C1)NS(=O)(=O)CCCCCCCCCCCC | 5 |
[N+:1]([C:4]1[CH:5]=[N:6][C:7]([NH:10][C:11]2[S:12][CH:13]=[C:14]([C:16]([NH:18][CH2:19][CH2:20][N:21]3[CH2:25][CH2:24][CH2:23][CH2:22]3)=[O:17])[N:15]=2)=[N:8][CH:9]=1)([O-])=O>CO.C1COCC1.[Pd]>[NH2:1][C:4]1[CH:9]=[N:8][C:7]([NH:10][C:11]2[S:12][CH:13]=[C:14]([C:16]([NH:18][CH2:19][CH2:20][N:21]3[CH2:25][CH2:24][CH2:23... | 2 |
ClC1=CC(=C(NC2=NC=NC3=CC(=C(C=C23)OC)O)C=C1)F.OCC1=CC(=NC=C1)C(=O)OCC>ClCCl.C(CCC)P(CCCC)CCCC.C1CCN(CC1)C(=O)N=NC(=O)N2CCCCC2>ClC1=CC(=C(NC2=NC=NC3=CC(=C(C=C23)OC)OCC2=CC(=NC=C2)C(=O)OCC)C=C1)F | 3 |
[C:1]([Si:5]([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)([C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1)[O:6][CH2:7][CH2:8][OH:9])([CH3:4])([CH3:3])[CH3:2].C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.[N+:41]([C:44]1[N:49]=[CH:48][C:47](O)=[CH:46][CH:45]=1)([O-:43])=[O:42].CC(OC(/N=N/C(OC(C)C)=O)=O)C>C1COCC1>[C:1]([Si:5]... | 2 |
[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([OH:17])=[C:13]([CH:16]=1)[CH:14]=[O:15])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:18]1([Li])[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1>C1COCC1>[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([OH:17])=[C:13]([CH:14]([OH:15])[C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH:16]=1)[C:2]1... | 1 |
[NH2:1][C:2]1[C:10]([F:11])=[CH:9][C:5]([C:6]([OH:8])=O)=[CH:4][C:3]=1[F:12].[F:13][C:14]([F:35])([F:34])[C:15]([C:21]1[CH:26]=[CH:25][C:24]([CH2:27][N:28]2[CH2:33][CH2:32][NH:31][CH2:30][CH2:29]2)=[CH:23][CH:22]=1)([OH:20])[C:16]([F:19])([F:18])[F:17].C(N(CC)CC)C.CCCP1(OP(CCC)(=O)OP(CCC)(=O)O1)=O.C(=O)([O-])O.[Na+]>Cl... | 1 |
Cl[CH2:2][CH2:3][CH2:4][N:5]1[C:9]2[CH:10]=[CH:11][CH:12]=[C:13]3[CH:14]=[CH:15][CH:16]=[C:7]([C:8]=23)[S:6]1(=[O:18])=[O:17].C(N(CC)CC)C.[Cl:26][C:27]1[CH:32]=[CH:31][C:30]([C:33]2[CH2:34][CH2:35][NH:36][CH2:37][CH:38]=2)=[CH:29][CH:28]=1>C1(C)C=CC=CC=1>[Cl:26][C:27]1[CH:32]=[CH:31][C:30]([C:33]2[CH2:38][CH2:37][N:36]... | 1 |
BrCCCC(=O)OCC.C(C)(C)C1=CC=C(C=C1)I>N(C)(C)C=O.[Zn].II.Cl[Ni]([P](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)([P](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6)Cl>C(C)(C)C1=CC=C(C=C1)CCCC(=O)O | 3 |
FC=1C=CC=C2C=C(C(NC12)=O)C1CCN(CC1)C(=O)O[C@@H](C(N1CCC(CC1)N1CCCCC1)=O)CC1=CC2=CN(N=C2C(=C1)C)COCC[Si](C)(C)C>Cl.C(C)(=O)OCC>FC=1C=CC=C2C=C(C(NC12)=O)C1CCN(CC1)C(=O)O[C@@H](C(N1CCC(CC1)N1CCCCC1)=O)CC=1C=C2C=NNC2=C(C1)C | 3 |
CI.ClC=1N=CC=2NC(C3=C(N(C2N1)CC(F)(F)F)SC(=N3)C)=O>N(C)(C)C=O.O.[H-].[Na+]>ClC=1N=CC=2N(C(C3=C(N(C2N1)CC(F)(F)F)SC(=N3)C)=O)C | 3 |
[CH:1]1([NH2:5])[CH2:4][CH2:3][CH2:2]1.[CH2:6]=[C:7]1[O:11][C:9](=[O:10])[CH2:8]1>O1CCCC1>[CH:1]1([NH:5][C:9](=[O:10])[CH2:8][C:7](=[O:11])[CH3:6])[CH2:4][CH2:3][CH2:2]1 | 1 |
[CH3:1][N:2]1[C:10]2[C:5](=[CH:6][C:7]([CH3:11])=[CH:8][CH:9]=2)[C:4]([C:12]([N:14]2[CH2:19][CH2:18][N:17]([C:20]3[N:21]=[CH:22][C:23]([C:26]([OH:28])=O)=[N:24][CH:25]=3)[CH2:16][CH2:15]2)=[O:13])=[C:3]1[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1.[ClH:35].OC1C2N=NNC=2C=CC=1.[CH3:46][C:47]1[N:48]=[CH:49][S:50][C:51]=... | 2 |
BrC=1N=C(SC1)NC1=CC(=CC=C1)C(F)(F)F.FC1=C(C=C(C(=C1)F)[N+](=O)[O-])B1OC(C(O1)(C)C)(C)C>O.O1CCOCC1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>FC1=C(C=C(C(=C1)F)[N+](=O)[O-])C=1N=C(SC1)NC1=CC(=CC=C1)C(F)(F)F | 3 |
[CH3:1][CH:2]1[CH2:8][C:7](=[O:9])[O:6][C:4](=[O:5])[CH2:3]1.[NH2:10][C:11]1[CH:18]=[CH:17][C:14]([C:15]#[N:16])=[C:13]([Cl:19])[CH:12]=1>C1COCC1>[Cl:19][C:13]1[CH:12]=[C:11]([NH:10][C:7](=[O:9])[CH2:8][CH:2]([CH3:1])[CH2:3][C:4]([OH:6])=[O:5])[CH:18]=[CH:17][C:14]=1[C:15]#[N:16] | 2 |
ClC1=CC=NC2=CC(=CC=C12)Cl.N1CCNCC1>C([O-])([O-])=O.[K+].[K+].CN1C(CCC1)=O>ClC1=CC=C2C(=CC=NC2=C1)N1CCNCC1 | 3 |
BrC1=CC(=C(C(=O)OC)C=C1F)[N+](=O)[O-]>O.[Fe].CCO[H].[Cl-].[NH4+]>NC1=C(C(=O)OC)C=C(C(=C1)Br)F | 3 |
FC1=CC=C(C=C1)B(O)O.COC(=O)C1=NC(=C(C=C1N)C(F)(F)F)Br>C1CCCO1.C(=O)([O-])[O-].[Cs+].[Cs+].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]>NC=1C(=NC(=C(C1)C(F)(F)F)C1=CC=C(C=C1)F)C(=O)OC | 3 |
Cl[C:2]1=[N:3][C:4]2[CH:16]=[C:15]([C:17]([O:19][CH3:20])=[O:18])[CH:14]=[CH:13][C:5]=2[O:6][C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][C:8]1=2.[CH3:21][N:22]1[CH2:27][CH2:26][NH:25][CH2:24][CH2:23]1>C1(C)C=CC=CC=1>[CH3:21][N:22]1[CH2:27][CH2:26][N:25]([C:2]2=[N:3][C:4]3[CH:16]=[C:15]([C:17]([O:19][CH3:20])=[O:18])[CH:14]=[CH:... | 1 |
C(C1=CC=CC=C1)OC(C[C@H]1CC[C@H](N1C(CC(=O)OC)=O)C(=O)OC)=O>[HH].[Pd].C(C)(C)O>COC(CC(=O)N1[C@H](CC[C@H]1C(=O)OC)CC(=O)O)=O | 3 |
FC1=CC=C(C=C1)C=1OC2=C(C1C(NC)=O)C=C(C=C2)C=2C=C(C(=O)NC1(CC1)C(=O)NNC(=O)OC(C)(C)C)C=CC2C>>FC1=CC=C(C=C1)C=1OC2=C(C1C(=O)NC)C=C(C=C2)C2=C(C=CC(=C2)C(NC2(CC2)C(=O)NN)=O)C | 5 |
OC=1C=C2C=CNC2=CC1.C(C1=CC=CC=C1)OC1=C(C=C2C(=CC=NC2=C1)Cl)C#N>C1CCCO1.C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>C(C1=CC=CC=C1)OC1=C(C=C2C(=CC=NC2=C1)OC=1C=C2C=CNC2=CC1)C#N | 3 |
C(CC)N(CCC)CCC.CC1=CC(NC(=N1)C1=C(C=CC=C1)C(F)(F)F)=O>>ClC1=NC(=NC(=C1)C)C1=C(C=CC=C1)C(F)(F)F | 5 |
C(#N)CC(=O)OCC.BrCC1=C(C(=CC=C1)Cl)Cl>C1CCCO1.C([O-])([O-])=O.[K+].[K+]>C(#N)C(C(=O)OCC)CC1=C(C(=CC=C1)Cl)Cl | 3 |
C([O:5][C:6](=[O:27])[CH2:7][NH:8][C:9]([C:11]1[C:23](=[O:24])[N:22]([CH3:25])[C:14]2[N:15]=[N:16][C:17]([C:19]([OH:21])=[O:20])=[CH:18][C:13]=2[C:12]=1[OH:26])=[O:10])(C)(C)C.ClC1N=NC2N(C)C(=O)C(C(NCC(OC(C)(C)C)=O)=O)=C(O)C=2C=1>[Pd]>[C:6]([CH2:7][NH:8][C:9]([C:11]1[C:23](=[O:24])[N:22]([CH3:25])[C:14]2[N:15]=[N:16][C... | 1 |
C1(=CC=CC=C1)NC(=O)CC(C(=O)O)=C>C(C)(=O)OC(C)=O.C(C)(=O)[O-].[Na+]>C=C1C(N(C(C1)=O)C1=CC=CC=C1)=O | 3 |
COC=1C=C(C=C(C1)OC)CC(=O)O>>ClC1=C(C=C(C=C1OC)OC)CC(=O)O | 5 |
[F:1][CH2:2][C:3]([OH:5])=O.OC1C2N=NNC=2C=CC=1.[NH2:16][C@H:17]1[CH2:26][CH2:25][C:24]2[C:23]([S:27]([NH:30][C:31]3[CH:36]=[CH:35][CH:34]=[CH:33][CH:32]=3)(=[O:29])=[O:28])=[CH:22][CH:21]=[C:20]([O:37][CH3:38])[C:19]=2[CH2:18]1.CCN(C(C)C)C(C)C>CN(C=O)C>[NH:30]([S:27]([C:23]1[CH:22]=[CH:21][C:20]([O:37][CH3:38])=[C:19]2... | 2 |
[OH:1][C:2]1[CH:15]=[C:14]([OH:16])[CH:13]=[CH:12][C:3]=1[C:4]([C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)=[O:5].Cl[C:18]1[CH:19]=[CH:20][C:21]([N+:33]([O-:35])=[O:34])=[C:22]([N:24]([CH3:32])[C:25](=[O:31])[O:26][C:27]([CH3:30])([CH3:29])[CH3:28])[CH:23]=1.[H-].[Na+]>CN(C)C=O>[C:4]([C:3]1[CH:12]=[CH:13][C:14]([O:16][C... | 1 |
N#CBr.CNC(C)C1=NN=C(O1)C1=C(NC2=CC=C(C=C2)C(F)(F)F)C=CC=C1>C1CCCO1.C(C)(C)N(C(C)C)CC>CN(C#N)C(C)C=1OC(=NN1)C1=C(C=CC=C1)NC1=CC=C(C=C1)C(F)(F)F | 3 |
FC=1C=C(C(=O)O)C=CC1.NC=1C=C(C#N)C=C(C1)OC=1C=NC=NC1>>C(#N)C=1C=C(C=C(C1)OC=1C=NC=NC1)NC(C1=CC(=CC=C1)F)=O | 5 |
[CH3:1][O-:2].[Na+].[Cl:4][C:5]1[N:10]=[C:9](Cl)[C:8]([Cl:12])=[CH:7][N:6]=1>CO>[Cl:4][C:5]1[N:10]=[C:9]([O:2][CH3:1])[C:8]([Cl:12])=[CH:7][N:6]=1 | 1 |
[OH-].[Na+].C([O:10][C:11](=[O:27])[C:12]1[CH:17]=[CH:16][C:15]([CH3:18])=[C:14]([O:19][CH2:20][C:21]2[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=2)[CH:13]=1)C1C=CC=CC=1>CO.O>[CH2:20]([O:19][C:14]1[CH:13]=[C:12]([CH:17]=[CH:16][C:15]=1[CH3:18])[C:11]([OH:27])=[O:10])[C:21]1[CH:22]=[CH:23][CH:24]=[CH:25][CH:26]=1 | 1 |
N1C[C@@H](CC1)O.ClC1=CC(=NC=2N1N=C(C2)C)NC(C2=CC=C(C=C2)C(C)(C)O)=O>>OC(C)(C)C1=CC=C(C(=O)NC2=NC=3N(C(=C2)N2C[C@@H](CC2)O)N=C(C3)C)C=C1 | 5 |
Cl[C:2]1[N:7]=[C:6]2[CH2:8][CH2:9][CH2:10][C:5]2=[C:4]([Cl:11])[CH:3]=1.C([Sn](CCCC)(CCCC)[C:17]1[O:18][CH:19]=[CH:20][CH:21]=1)CCC>O1CCOCC1.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](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[Cl:11][... | 1 |
[BH4-].[Na+].[Cl:3][C:4]1[CH:36]=[CH:35][C:7]([CH2:8][NH:9][C:10]([C:12]2[C:13](=[O:34])[C:14]3[CH:21]=[C:20]([CH2:22][N:23]([CH3:33])[CH2:24][C:25](=[O:32])[C:26]4[CH:31]=[N:30][CH:29]=[CH:28][N:27]=4)[S:19][C:15]=3[N:16]([CH3:18])[CH:17]=2)=[O:11])=[CH:6][CH:5]=1>CO>[Cl:3][C:4]1[CH:5]=[CH:6][C:7]([CH2:8][NH:9][C:10](... | 2 |
[CH2:1]([C:4]1[CH:49]=[C:48]([Cl:50])[C:7]([O:8][CH2:9][CH2:10][O:11][C:12]2[CH:47]=[CH:46][C:15]([CH2:16][CH:17]([C:27]([N:29]([CH2:33][C:34]3[CH:39]=[C:38]([CH2:40][CH2:41][CH2:42][O:43][CH3:44])[CH:37]=[CH:36][C:35]=3[Cl:45])[CH:30]3[CH2:32][CH2:31]3)=[O:28])[CH2:18][NH:19][C:20](=[O:26])[O:21][C:22]([CH3:25])([CH3:... | 2 |
BrC1=C2C=CN=CC2=C(C=C1)[N+](=O)[O-]>>NC=1C=CC=C2C=CN=CC12 | 5 |
ClC(=O)OC1=CC=CC=C1.C(C1=CC=CC=C1)C=1N=NC(=C(C1C)C)N1CCNCC1>ClCCl.CN1CCOCC1>C1(=CC=CC=C1)OC(=O)N1CCN(CC1)C=1N=NC(=C(C1C)C)CC1=CC=CC=C1 | 3 |
C(C1=CC=CC=C1)Br.NC=1C(=NON1)C1=NOC(N1CC1=CC=CC=C1)=O>>C(C1=CC=CC=C1)N1C(=NOC1=O)C1=NON=C1NCC1=CC=CC=C1 | 3 |
O1C(CCCC1)N1N=CC2=CC(=CC=C12)N.C(C)(=O)NC1=CC(=C(C(=O)OC)C=C1C)C.C(CC)N1C2CC(CC1CC2)=O>>C(CC)N1C2CC(CC1CC2)NC=2C=C1C=NN(C1=CC2)C2OCCCC2 | 5 |
FC(C=1C=C(COCC2(CCNCCC2)C2=CC=CC=C2)C=C(C1)C(F)(F)F)(F)F>[Na+].[BH4-].C(C)(=O)O>FC(C=1C=C(COCC2(CCN(CCC2)CC)C2=CC=CC=C2)C=C(C1)C(F)(F)F)(F)F | 3 |
COS(=O)(=O)[O-].C[N+](CCN(C1=C(C=CC=C1)[N+](=O)[O-])C)(C)C>O.[HH].[Pd]>COS(=O)(=O)[O-].NC1=C(C=CC=C1)N(CC[N+](C)(C)C)C | 3 |
BrC(C)C.BrC1=CC(=C(C=C1)O)OC>>BrC1=CC(=C(C=C1)OC(C)C)OC | 5 |
C1C([C@@H]2[CH2:26][CH2:25][C@@:11]3([O:15][C@:14]4([CH:20]5[CH2:21][CH:22]6[CH2:24][CH:18]([CH2:19]5)[CH2:17][CH:16]4[CH2:23]6)[O:13][O:12]3)[CH2:10][CH2:9]2)=CC=C(O)C=1.[OH-:27].[Na+].Cl.[CH3:30][NH:31][CH2:32][CH2:33][CH2:34]Cl.[CH3:36]S(O)(=O)=O.[C:41](#[N:43])[CH3:42]>S([O-])(O)(=O)=O.C([N+](CCCC)(CCCC)CCCC)CCC.C(... | 2 |
[OH-].[Na+].[CH2:3]([OH:23])[CH2:4][CH2:5][CH2:6]/[CH:7]=[CH:8]\[CH2:9]/[CH:10]=[CH:11]\[CH2:12]/[CH:13]=[CH:14]\[CH2:15]/[CH:16]=[CH:17]\[CH2:18]/[CH:19]=[CH:20]\[CH2:21][CH3:22].[C:24]([O:28][C:29](=[O:34])[CH:30](Br)[CH2:31]C)([CH3:27])([CH3:26])[CH3:25].[CH3:35][CH2:36]CCCCC>S(=O)(=O)(O)[O-].C([N+](CCCC)(CCCC)CCCC)... | 1 |
C[Si](C)(C)Cl.ClC=1C(=NC=C(N1)Cl)C(O)C=1C=C(C=CC1)C>CC#N.[I-].[Na+].C(O)([O-])=O.[Na+].[O-]S(=O)(=S)[O-].[Na+].[Na+]>ClC=1C(=NC=C(N1)Cl)CC1=CC(=CC=C1)C | 3 |
N(=[N+]=[N-])C1=CC=C(C(=O)O)C=C1>>N(=[N+]=[N-])C1=CC=C(C(=O)NCCCC)C=C1 | 5 |
BrCC1=C(C(N(N1C)C1=CC=CC=C1)=O)Cl.CC1=CC(=NC=C1)N1CCNCC1>>ClC=1C(N(N(C1CN1CCN(CC1)C1=NC=CC(=C1)C)C)C1=CC=CC=C1)=O | 3 |
[C:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][C:11]1[CH:35]=[CH:34][C:14]([CH2:15][C@@H:16]([C:25]([O:27][CH2:28][CH2:29][Si:30]([CH3:33])([CH3:32])[CH3:31])=[O:26])[NH:17]C(OC(C)(C)C)=O)=[CH:13][CH:12]=1)([OH:3])=[O:2].Cl.O1CCOCC1>>[C:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][C:11]1[CH:35]=[CH:34][C:14]... | 1 |
[CH2:1]([OH:3])[CH3:2].[C:4]([O:10][CH2:11][CH3:12])(=[O:9])[CH2:5][C:6]([CH3:8])=[O:7].[C:13](OCC)(=O)[CH3:14]>>[CH3:13][CH:14]1[CH:5]([C:4]([O:10][CH2:11][CH3:12])=[O:9])[C:6](=[O:7])[CH2:8][C:1](=[O:3])[CH2:2]1 | 1 |
FC1=CC=C(C=C1)N1N=CC(=C1C(C)C)N1C(C(CC1)N1N=C(C=2C1=NC=CC2)C#N)=O>>N1C(=NCC1)C1=NN(C2=NC=CC=C21)C2C(N(CC2)C=2C=NN(C2C(C)C)C2=CC=C(C=C2)F)=O | 5 |
[Br:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[CH:4][C:3]=1[OH:9].C(=O)([O-])[O-].[K+].[K+].[CH2:16](Br)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.O>CN(C)C=O>[CH2:16]([O:9][C:3]1[CH:4]=[CH:5][C:6]([CH3:8])=[CH:7][C:2]=1[Br:1])[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1 | 1 |
[N:1]1([C:7]2[CH:8]=[CH:9][C:10]3[N:11]([C:13]([C:16]([F:19])([F:18])[F:17])=[N:14][N:15]=3)[N:12]=2)[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.[F:20][C:21]([F:31])([F:30])[C:22]1[CH:29]=[CH:28][CH:27]=[CH:26][C:23]=1[CH:24]=O>>[F:19][C:16]([F:17])([F:18])[C:13]1[N:11]2[N:12]=[C:7]([N:1]3[CH2:2][CH2:3][N:4]([CH2:24][C:23]4[CH... | 1 |
COCCN1CCN(CC1)C1=CC=C(C=C1)NC1=NC(=C2N=CN(C2=N1)C1OCCCC1)OC=1C=C(C=CC1)NC(C=C)=O>>COCCN1CCN(CC1)C1=CC=C(C=C1)NC1=NC(=C2N=CNC2=N1)OC=1C=C(C=CC1)NC(C=C)=O | 5 |
ClC1=C(C(=NC=N1)C(=O)OCC)C>CO[H].[Na+].[BH4-]>ClC1=C(C(=NC=N1)CO)C | 3 |
C(C)OC(C(NNC(=S)N1CCN(CC1)C(C1=C(C=CC=C1)C(F)(F)F)=O)=O)=O>>C(C)OC(=O)C=1SC(=NN1)N1CCN(CC1)C(C1=C(C=CC=C1)C(F)(F)F)=O | 5 |
[CH3:1][C:2]1[S:3][C:4]([C:13]([N:15]2[CH2:20][C:19](=O)[CH2:18][CH2:17][CH:16]2[CH2:22][NH:23][C:24]([C:26]2[CH:27]=[CH:28][CH:29]=[C:30]3[C:35]=2[N:34]=[CH:33][CH:32]=[CH:31]3)=[O:25])=[O:14])=[C:5]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[N:6]=1.[CH2:36]([NH2:38])[CH3:37]>>[CH2:36]([NH:38][CH:19]1[CH2:20][N:15](... | 1 |
[N+](=[N-])=CC(=O)OCC.ClC1=C(C(=O)O)C=CC(=N1)C(F)(F)F>>C(C)OC(C(C(=O)C=1C(=NC(=CC1)C(F)(F)F)Cl)=[N+]=[N-])=O | 5 |
FC=1C=C(C=CC1)C1=NC2=C(N1C)C=CC(=C2)C2=NN(C(SC2C)=O)CCNC(OC(C)(C)C)=O>Cl.O1CCOCC1>NCCN1C(SC(C(=N1)C1=CC2=C(N(C(=N2)C2=CC(=CC=C2)F)C)C=C1)C)=O | 3 |
CC1=C(SC2=C1C=C(C=C2)C(F)(F)F)C(=O)OC>>CC=1C2=C(SC1C(=O)O)C=CC(=C2)C(F)(F)F | 5 |
C1(=CC=CC=C1)C(=CCO)C=1C=C(C=CC1)C(C(=O)OC)C>ClCCl.ClS(Cl)=O>C1(=CC=CC=C1)C(=CCCl)C=1C=C(C=CC1)C(C(=O)OC)C | 3 |
CN.BrC1=C(C=CC=C1)C=1NC=C(N1)C1=CC=CC=C1>[Cu]I.CS(=O)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>CNC1=C(C=CC=C1)C=1NC(=CN1)C1=CC=CC=C1 | 3 |
[Cl-].[C:2]([CH2:5][CH:6]1[C:15]2[C:10](=[C:11]([I:16])[CH:12]=[CH:13][CH:14]=2)[CH2:9][CH2:8][N:7]1[C:17](=[O:20])[CH2:18][NH3+:19])(O)=[O:3].C(OC(NCC(N1CCC2C(=CC=CC=2I)C1CC([O-])=O)=O)=O)(C)(C)C.[Na+].Cl>O1CCOCC1>[I:16][C:11]1[CH:12]=[CH:13][CH:14]=[C:15]2[C:10]=1[CH2:9][CH2:8][N:7]1[C:17](=[O:20])[CH2:18][NH:19][C:2... | 1 |
N1(CCCCCC1)CCOC1=CC=C(OC2=C(C=CC3=CC(=CC=C23)OC)O)C=C1>>N1(CCCCCC1)CCOC1=CC=C(OC2=C(C=CC3=CC(=CC=C23)OC)OS(=O)(=O)C(F)(F)F)C=C1 | 5 |
COC=1C=C(C=CC1NC(=O)NC1=C(C=CC=C1)C)CC(=O)OC1=C(C(=C(C(=C1F)F)F)F)F.ClC=1C=C(C(=O)OC)C=CC1OCC1NCCC1>N(C)(C)C=O.CCN(CC)CC>ClC=1C=C(C(=O)OC)C=CC1OCC1N(CCC1)C(CC1=CC(=C(C=C1)NC(=O)NC1=C(C=CC=C1)C)OC)=O | 3 |
COC1=CC(=C(C=O)C=C1OCCCOC)C.C(C)(C)(C)O.C(Cl)Cl>>COC1=CC(=C(C(=O)O)C=C1OCCCOC)C | 5 |
NC(=S)N.BrCC(=O)C1=C(C=C(C=C1C)OCC(C)C)C>CCO[H]>C(C(C)C)OC1=CC(=C(C(=C1)C)C=1N=C(SC1)N)C | 3 |
IC1=CC=CC=C1.N1C=NC=2CN(CCC21)C(=O)OC(C)(C)C>>C1(=CC=CC=C1)N1C=NC2=C1CN(CC2)C(=O)OC(C)(C)C.C1(=CC=CC=C1)N1C=NC=2CN(CCC21)C(=O)OC(C)(C)C | 5 |
N1CC(C1)C(=O)O.O=C(C=CC1=CC=C(C=O)C=C1)C1=C2C[C@@H]3[C@H](C2=C(S1)C)C3(C)C>CC#N.CO[H].C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>O=C(CCC1=CC=C(CN2CC(C2)C(=O)O)C=C1)C1=C2C[C@@H]3[C@H](C2=C(S1)C)C3(C)C | 3 |
ClC=1C=C(C=CC1)NC1=NC=C(C(=N1)C(F)(F)F)C(=O)OCC1=CC=CC=C1>>ClC=1C=C(C=CC1)NC1=NC=C(C(=N1)C(F)(F)F)C(=O)O | 5 |
O1C(OCC1)CBr.N[C@H]1[C@H](CN(CC1)C(=O)OC(C)(C)C)F>CC#N.C([O-])([O-])=O.[K+].[K+]>O1C(OCC1)CN[C@H]1[C@H](CN(CC1)C(=O)OC(C)(C)C)F | 3 |
CC1(ON=C2C3=C(OC4=C(C12)C=CC=C4)C=CC=C3)O>C1CCCO1.S(O)(O)(=O)=O>CC=1ON=C2C3=C(OC4=C(C12)C=CC=C4)C=CC=C3 | 3 |
C(C=C)(=O)O.Cl.FC([C@@H](N)C1=CC=C(C=C1)F)(F)F>N(C)(C)C=O.CCN(CC)CC.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>FC([C@H](C1=CC=C(C=C1)F)NC(C=C)=O)(F)F | 3 |
[C:1]([O:5][C:6](=[O:25])[NH:7][C@@H:8]([C:19](=[O:24])N(OC)C)[CH2:9][C:10]1[CH:15]=[C:14]([F:16])[C:13]([F:17])=[CH:12][C:11]=1[F:18])([CH3:4])([CH3:3])[CH3:2].[C:26]([NH:30][C:31](=[O:40])[C:32]1[CH:37]=[CH:36][C:35]([Cl:38])=[CH:34][C:33]=1[CH3:39])([CH3:29])([CH3:28])[CH3:27]>>[C:1]([O:5][C:6](=[O:25])[NH:7][C@H:8]... | 1 |
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