smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)(C)(C)OC(N(C1=NC=NC(=C1OC)NC1=CC(=C2C(NC3(C2=C1)CCCCC3)=O)C)C(=O)OC(C)(C)C)=O>CO[H].ClCCl.B(Br)(Br)Br>NC1=C(C(=NC=N1)NC1=CC(=C2C(NC3(C2=C1)CCCCC3)=O)C)O | 3 |
C(C1=CC=CC=C1)OC(=O)Cl.NC(CC(=O)O)C>>C(C1=CC=CC=C1)OC(=O)NC(CC(=O)O)C | 5 |
[CH2:1]([C:4]1[CH:9]=[CH:8][C:7](Br)=[CH:6][CH:5]=1)[CH2:2][CH3:3].C(=O)([O-])[O-].[K+].[K+].[F:17][C:18]1[CH:19]=[C:20](B(O)O)[CH:21]=[CH:22][CH:23]=1>C1COCC1>[F:17][C:18]1[CH:19]=[C:20]([C:7]2[CH:8]=[CH:9][C:4]([CH2:1][CH2:2][CH3:3])=[CH:5][CH:6]=2)[CH:21]=[CH:22][CH:23]=1 | 1 |
N1C2C=CC=CC=2N=C1C1CCN(CCC2OC(=O)C(CC)(CC)C2)CC1.[CH3:28][O:29][C:30]1[CH:35]=[CH:34][C:33]([N:36]2[CH2:41][CH2:40][NH:39][CH2:38][CH2:37]2)=[CH:32][CH:31]=1.N1(C2C=CC=CC=2C#N)CCNCC1.CC1C=CC(S(O[CH2:67][CH2:68][CH:69]2[CH2:73][C:72]3([CH2:78][CH2:77][CH2:76][CH2:75][CH2:74]3)[C:71](=[O:79])[O:70]2)(=O)=O)=CC=1.CC1C=CC(... | 2 |
Br[C:2]1[C:6]2[N:7]=[C:8](Cl)[N:9]=[C:10]([N:11]3[CH2:16][CH2:15][O:14][CH2:13][CH2:12]3)[C:5]=2[S:4][CH:3]=1.[CH3:18][O:19][C:20]1[CH:21]=[C:22](B(O)O)[CH:23]=[CH:24][CH:25]=1.CC1(C)C(C)(C)OB([C:37]2[CH:38]=[N:39][C:40]([NH2:43])=[N:41][CH:42]=2)O1>C(=O)([O-])[O-].[Na+].[Na+].C(#N)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2... | 2 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][C@H:12]([CH2:14]Cl)[N:11]([CH2:16][C:17]([N:19]2[C:27]3[C:22](=[N:23][CH:24]=[C:25]([CH2:28][C:29]4[CH:34]=[CH:33][C:32]([F:35])=[CH:31][CH:30]=4)[CH:26]=3)[C:21]([CH3:37])([CH3:36])[CH2:20]2)=[O:18])[CH2:10][C@H:9]1[CH3:38])=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH3:39][C@@H:40]1[CH2:45][O:4... | 2 |
[C-]#N.[Zn+2].[C-]#N.OC=1C=C2C(=NN(C2=CC1)CC(=O)OC(C)(C)C)I>N(C)(C)C=O.O.C(C)(=O)OCC.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].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]>C(#N)C1=NN(C2=CC=C(C=... | 3 |
[CH3:1][O:2][C:3]1[C:7]2[C:8](=[O:25])[N:9]([CH2:16][C:17](=[O:24])[C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=3)[C:10]3[CH:11]=[CH:12][CH:13]=[CH:14][C:15]=3[C:6]=2[N:5]([CH3:26])[C:4]=1[C:27]([NH:29][CH:30]1[CH2:35][CH2:34][NH:33][CH2:32][CH2:31]1)=[O:28].F[C:37]1[CH:44]=[CH:43][C:40]([C:41]#[N:42])=[CH:39][CH:38]=1... | 1 |
COC(=O)C1(CC1)C1=CC=C(C=C1)C1=CC=C(C=C1)N1C(=NN=C1)N.N1(C=NC=C1)C(=O)O[C@H](C)C1=CC=CC=C1>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>C1(=CC=CC=C1)[C@@H](C)OC(=O)NC1=NN=CN1C1=CC=C(C=C1)C1=CC=C(C=C1)C1(CC1)C(=O)O | 3 |
O(C1=CC=CC=C1)C1=CC=C(C=C1)C1=NNC2=NC=NC(=C21)N.C(C)(C)(C)OC(=O)N1C[C@H](CCC1)O>>O(C1=CC=CC=C1)C1=CC=C(C=C1)C1=NN(C2=NC=NC(=C21)N)[C@H]2CNCCC2 | 5 |
[NH2:1][C:2]1([CH2:31][CH2:32][CH2:33][CH3:34])[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[C:5]([OH:12])=[C:4]([C:13]2[NH:18][C:17]3[CH:19]=[CH:20][C:21]([NH:23][S:24]([CH3:27])(=[O:26])=[O:25])=[CH:22][C:16]=3[S:15](=[O:29])(=[O:28])[N:14]=2)[C:3]1=[O:30].C(N(CC)CC)C.[C:42](OC(=O)C)(=[O:44])[CH3:43].C([O-])([O-])=O.[K... | 1 |
[CH2:1]([O:8][C:9]([NH:11][CH:12]1[C:21]2[C:16](=[CH:17][C:18]([C:22]([OH:24])=O)=[CH:19][CH:20]=2)[O:15][CH2:14][CH2:13]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.S(Cl)(Cl)=O.[NH2:29][C:30]1[CH:35]=[CH:34][N:33]=[CH:32][CH:31]=1>>[CH2:1]([O:8][C:9]([NH:11][CH:12]1[C:21]2[C:16](=[CH:17][C:18]([C:22]([NH:29][C:3... | 1 |
BrC1=CC=C(N)C=C1.[N+](=O)([O-])C=1C=C(C(=O)O)C=CC1NC>>[N+](=O)([O-])C=1C=C(C(=O)NC2=CC=C(C=C2)Br)C=CC1NC | 5 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:13]2[CH:18]=[CH:17][N:16]=[C:15]([C:19]([OH:21])=[O:20])[CH:14]=2)[CH:6]=[C:7]([O:11][CH3:12])[C:8]=1[O:9][CH3:10].Cl.[CH2:23](N=C=NCCCN(C)C)C>CO.ClCCl>[CH3:12][O:11][C:7]1[CH:6]=[C:5]([C:13]2[CH:18]=[CH:17][N:16]=[C:15]([C:19]([O:21][CH3:23])=[O:20])[CH:14]=2)[CH:4]=[C:3]([O:2][CH3:1]... | 1 |
[CH3:1][O:2][C:3]1[CH:20]=[CH:19][C:6]([CH2:7][O:8][C:9]2[CH:10]=[CH:11][C:12]3[N:13]([CH:15]=[C:16]([NH2:18])[N:17]=3)[CH:14]=2)=[CH:5][CH:4]=1.[CH:21]1([C:24](Cl)=[O:25])[CH2:23][CH2:22]1>CN(C)C(=O)C.O>[CH3:1][O:2][C:3]1[CH:4]=[CH:5][C:6]([CH2:7][O:8][C:9]2[CH:10]=[CH:11][C:12]3[N:13]([CH:15]=[C:16]([NH:18][C:24]([CH... | 1 |
C(C1=CC=CC=C1)Br.O1COC2=C1C=CC(=C2)C2=NN=C(O2)S>CCN(CC)CC.CCO[H]>O1COC2=C1C=CC(=C2)C=2OC(=NN2)SCC2=CC=CC=C2 | 3 |
[F:1][C:2]1[CH:29]=[CH:28][C:5]2[C:6]([CH:9]3[CH2:14][CH2:13][N:12]([CH2:15][C:16](N4C5C(=CC=CC=5)CCC4)=O)[CH2:11][CH2:10]3)=[N:7][O:8][C:4]=2[CH:3]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[N:36]#N.[C:38]([OH:45])(=[O:44])/[CH:39]=[CH:40]/[C:41]([OH:43])=[O:42].[CH2:46]1[CH2:50]OC[CH2:47]1>C(O)C>[C:38]([OH:45])(=[O:44])/[CH... | 1 |
NC=1C=CC2=C(C(=NS2)C=2C=C(C(=CC2)OC)C)C1>C1(=CC=CC=C1)C.C(=O)(Cl)Cl>COC1=CC=C(C=C1C)C1=NSC2=C1C=C(C=C2)N=C=O | 3 |
[C:1]([O:5][C:6](=[O:20])[C:7]([CH3:19])([S:9][C:10]1[CH:18]=[CH:17][C:13]([C:14]([OH:16])=[O:15])=[CH:12][CH:11]=1)[CH3:8])([CH3:4])([CH3:3])[CH3:2].[CH3:21][C:22]1[CH:35]=[CH:34][C:25]([CH2:26][N:27]2[CH:31]=[C:30]([CH2:32]O)[CH:29]=[N:28]2)=[CH:24][CH:23]=1.C1(N=C=NC2CCCCC2)CCCCC1>CN(C)C1C=CN=CC=1.ClCCl>[C:1]([O:5][... | 2 |
ClC1=CC=C(CCl)C=C1>C1(=CC=CC=C1)C.C(C)OCC.CCN(CC)CC.NN>ClC1=CC=C(CN(N)C2=CC=C(C=C2)OCC=C)C=C1 | 3 |
[C:1]([CH2:4][CH2:5][C:6]1[C:14]2[B:13]([OH:15])[O:12][CH2:11][C:10]=2[CH:9]=[CH:8][CH:7]=1)([OH:3])=O.[CH3:16][O:17][C:18]1[CH:23]=[CH:22][C:21]([NH2:24])=[CH:20][CH:19]=1.CCN=C=NCCCN(C)C>C(Cl)Cl>[CH3:16][O:17][C:18]1[CH:23]=[CH:22][C:21]([NH:24][C:1]([CH2:4][CH2:5][C:6]2[C:14]3[B:13]([OH:15])[O:12][CH2:11][C:10]=3[CH... | 2 |
CC(C)([O-])C.[K+].[C:7]([CH2:9][C:10]([O:12]CC)=[O:11])#N.BrC1[CH:17]=[CH:18][C:19]2[S:23][CH:22]=[CH:21][C:20]=2[CH:24]=1.[OH-].[Na+]>Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1.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=C... | 1 |
[NH2:1][C:2]1[O:3][C:4]2[C:9]([C:10](C)([C:14]3[CH:19]=[C:18]([O:20][CH3:21])[C:17]([O:22][CH3:23])=[C:16]([Br:24])[CH:15]=3)[C:11]=1[C:12]#[N:13])=[CH:8][CH:7]=[C:6]1[N:26](C3CO3)[CH:27]=[CH:28][C:5]=21.[O:32]1[CH2:34][CH:33]1[CH2:35]N1C2C(=C(O)C=CC=2)C=C1.BrC1C(OC)=C(OC)C=C(C=1)C=O.C(#N)CC#N.N1CCCCC1>>[NH2:1][C:2]1[O... | 1 |
C(C)(C)(C)OC(NC1CCOC2=CC=C(C=C12)Br)=O>N(C)(C)C=O.C1CCCO1.C(CCC)[Li]>C(C)(C)(C)OC(NC1CCOC2=CC=C(C=C12)C=O)=O | 3 |
FC(C1=CC=C(C=C1)/C=C/B(O)O)(F)F.BrC1=CC(=NC2=CC=C(C=C12)C(C=1SC=CN1)C1=CC=C(C=C1)Cl)O>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].COC1=C(C(=CC=C1)OC)C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1>ClC1=CC=C(C=C1)C(C=1C=C2C(=CC(NC2=CC1)=O)\C=C\C1=CC=C(C=C1)C(F)(F)F)C=1SC=CN1 | 3 |
Cl.Cl.[NH2:3][CH2:4][CH2:5][N:6]1[C:14]2[C:13]([NH:15][C:16]3[CH:21]=[CH:20][C:19]([O:22][C:23]4[CH:28]=[CH:27][CH:26]=[C:25]([Cl:29])[CH:24]=4)=[C:18]([Cl:30])[CH:17]=3)=[N:12][CH:11]=[N:10][C:9]=2[CH:8]=[CH:7]1.C([CH2:33][C:34](O)=[S:35])C.[OH:37]N1C2C=CC=CC=2N=N1.Cl.C(N=C=NC[CH2:54][CH2:55]N(C)C)C>CN(C)C=O.C(N(CC)CC... | 2 |
N1=NC(=CC=C1)CC(=O)OCC>O.C(C)(=O)O.N(=O)[O-].[Na+]>O\N=C(\C(=O)OCC)/C=1N=NC=CC1 | 3 |
Br[Si](C)(C)C.CS(C)=O.[Br:10][C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=1[C@H:17]1[C@H:22]([C:23]([OH:25])=[O:24])[CH2:21][CH:20]=[CH:19][CH2:18]1.C=CC=C.[Br:30]C1C=CC=CC=1C=CC(O)=O.C(N(C(C)C)CC)(C)C>C(Cl)(Cl)Cl.C(OCC)(=O)C>[Br:30][C@H:19]1[C@@H:20]2[CH2:21][C@@H:22]([C:23](=[O:25])[O:24]2)[C@H:17]([C:12]2[CH:13]=[CH:... | 1 |
C(=O)([O-])[O-].[Cs+].[Cs+].[NH2:7][C:8]1[CH:13]=[CH:12][C:11]([O:14][S:15]([C:18]2[CH:23]=[CH:22][C:21]([OH:24])=[CH:20][CH:19]=2)(=[O:17])=[O:16])=[CH:10][C:9]=1[N+:25]([O-:27])=[O:26].[CH2:28](Br)[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1>O.CN(C)C=O>[NH2:7][C:8]1[CH:13]=[CH:12][C:11]([O:14][S:15]([C:18]2[CH:19]=... | 1 |
C(#N)C=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C=1C=CC=C2C(=CNC12)CCC(=O)OC(C)(C)C>>C(#N)C=1C=C(C=CC1OC(C)C)C1=NC(=NO1)C=1C=CC=C2C(=CNC12)CCC(=O)O | 5 |
[NH2:1][C:2]1[C:7]([Cl:8])=[CH:6][C:5]([C:9](=[O:20])[CH2:10][CH2:11][CH2:12][CH2:13][N:14]2[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]2)=[C:4]([O:21][CH3:22])[CH:3]=1.I[CH2:24]C>>[ClH:8].[NH2:1][C:2]1[C:7]([Cl:8])=[CH:6][C:5]([C:9](=[O:20])[CH2:10][CH2:11][CH2:12][CH2:13][N:14]2[CH2:15][CH2:16][CH2:17][CH2:18][CH2:19]2)=... | 1 |
CC1=NN=C2N1C1=C(C=C2)N(C(=C1)C)S(=O)(=O)C1=CC=CC=C1>CO[H].ClCCCl.ClN1C(CCC1=O)=O>ClC=1C=2N(C3=C(C1)N(C(=C3)C)S(=O)(=O)C3=CC=CC=C3)C(=NN2)C | 3 |
FC(C(C)(C)C1=CC(=NO1)N)(F)F.NC1=C(C(=NN1C1(CC1)C)C1=CC=C(C=C1)CC(=O)O)C(N)=O>CC#N.CN1C=NC=C1.F[P-](F)(F)(F)(F)F.ClC(=[N+](C)C)N(C)C>NC1=C(C(=NN1C1(CC1)C)C1=CC=C(C=C1)CC(NC1=NOC(=C1)C(C(F)(F)F)(C)C)=O)C(=O)N | 3 |
[Cl:1][C:2]1[N:7]=[N:6][C:5]([C:8](OCC)=[O:9])=[C:4]([NH:13][C:14]2[CH:19]=[C:18]([CH3:20])[CH:17]=[C:16]([CH:21]([CH3:23])[CH3:22])[N:15]=2)[CH:3]=1.[NH3:24]>CO>[Cl:1][C:2]1[N:7]=[N:6][C:5]([C:8]([NH2:24])=[O:9])=[C:4]([NH:13][C:14]2[CH:19]=[C:18]([CH3:20])[CH:17]=[C:16]([CH:21]([CH3:23])[CH3:22])[N:15]=2)[CH:3]=1 | 1 |
[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[CH2:9][C:10]([NH:12][NH2:13])=[O:11].CCN(C(C)C)C(C)C.[Cl:23][CH2:24][CH2:25][CH2:26][C:27](Cl)=[O:28].Cl>C(Cl)Cl>[Cl:23][CH2:24][CH2:25][CH2:26][C:27]([NH:13][NH:12][C:10](=[O:11])[CH2:9][C:3]1[CH:4]=[CH:5][C:6]([F:8])=[CH:7][C:2]=1[Cl:1])=[O:28] | 1 |
N1=CC(=CC=C1)CN.BrC1=C(C(=CC=C1)[N+](=O)[O-])F>C(C)(C)N(C(C)C)CC.C(CCC)O>BrC1=C(NCC=2C=NC=CC2)C(=CC=C1)[N+](=O)[O-] | 3 |
[NH2:1][CH2:2][CH2:3][N:4]1[CH2:8][CH2:7][CH2:6][CH2:5]1.[CH:9]1([NH:12][C:13]([C:15]2[CH:16]=[C:17]([F:39])[C:18]([CH3:38])=[C:19]([C:21]3[CH:26]=[CH:25][C:24]([C:27](O)=[O:28])=[CH:23][C:22]=3[C:30]([NH:32][C:33]3[S:34][CH:35]=[CH:36][N:37]=3)=[O:31])[CH:20]=2)=[O:14])[CH2:11][CH2:10]1.Cl.CN(C)CCCN=C=NCC.CCOC(C)=O>CN... | 2 |
ClC1=CC=2C[C@H]3[C@@H](CN(C3)C(=O)OC(C)(C)C)OC2C=C1>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.ClC1=CC=2C[C@H]3[C@@H](CNC3)OC2C=C1 | 3 |
C1(CCCC1)C(=O)Cl.Cl.FC1=C(C=C(CC2=NNC(C3=CC=CC=C23)=O)C=C1)P1(CCNCC1)=O>>C1(CCCC1)C(=O)N1CCP(CC1)(=O)C=1C=C(CC2=NNC(C3=CC=CC=C23)=O)C=CC1F | 5 |
C(OC)(OC)OC.C(C)C1OC(C=CC1=O)O>>C(C)C1OC(C=CC1=O)OC | 3 |
[CH2:1]([NH:8][C:9]1[CH:14]=[C:13]([NH:15][C:16]2[CH:21]=[CH:20][C:19]([NH2:22])=[CH:18][CH:17]=2)[N:12]=[CH:11][C:10]=1[CH2:23][C:24]([NH2:26])=[O:25])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:27]([S:30](Cl)(=[O:32])=[O:31])[CH2:28][CH3:29].C(N(CC)CC)C.O.N>ClCCl>[CH2:1]([NH:8][C:9]1[CH:14]=[C:13]([NH:15][C:16]2[CH... | 1 |
C1(=CC=CC=C1)CCCC(=O)O.NC(C(O)C1=CC=C(C=C1)C(F)(F)F)CC1=CC=C(C=C1)F>CC#N.Cl.C(C)N=C=NCCCN(C)C.OC1=CC=CC=2NN=NC21>FC1=CC=C(C=C1)CC(C(C1=CC=C(C=C1)C(F)(F)F)O)NC(CCCC1=CC=CC=C1)=O | 3 |
FC1=C(OC(C(=O)OCC)(C)C)C=CC(=C1)F>>FC1=C(OC(C(=O)O)(C)C)C=CC(=C1)F | 5 |
[OH:1][CH2:2][CH2:3][CH2:4][CH2:5][C:6]1[CH:11]=[CH:10][C:9]([OH:12])=[C:8]([N:13]=[N:14][C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=2[N+:21]([O-])=O)[CH:7]=1>[OH-].[Na+].[Zn]>[N:14]1[N:13]([C:8]2[CH:7]=[C:6]([CH2:5][CH2:4][CH2:3][CH2:2][OH:1])[CH:11]=[CH:10][C:9]=2[OH:12])[N:21]=[C:16]2[CH:17]=[CH:18][CH:19]=[CH:20][C... | 1 |
OC1=CC=C2C=CC(OC2=C1)=O.BrCC1=CC=C(C=C1)B1OC(C(O1)(C)C)(C)C>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>CC1(OB(OC1(C)C)C1=CC=C(COC2=CC=C3C=CC(OC3=C2)=O)C=C1)C | 3 |
COC(C=CC(COCC1=CC=CC=C1)C)=O>CCO[H].[HH].[Pd]>COC(CCC(CO)C)=O | 3 |
BrC1=C(C#N)C=CC(=C1)N1N=C(C=2C1=NC=CC2Cl)C(C)C>>N1(C=NC=C1)C1=C2C(=NC=C1)N(N=C2C(C)C)C2=CC(=C(C#N)C=C2)Br | 5 |
C(C1=CC=CC=C1)OC(=O)ON1C(CCC1=O)=O.[C@@H]1([C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO)OC1=NNC(=C1CC1=CC=C(C=C1)OC(C)C)C>>C(C1=CC=CC=C1)OC(=O)N1N=C(C(=C1C)CC1=CC=C(C=C1)OC(C)C)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O1)CO | 5 |
BrC=1C=NC(=NC1)NC[C@H]1N(CCCC1)C(=O)C1=NN(C=C1C1=CC=C(C=C1)F)C.C(CCC)[Sn](CCCC)CCCC>O1CCOCC1>FC1=CC=C(C=C1)C=1C(=NN(C1)C)C(=O)N1[C@@H](CCCC1)CNC1=NC=C(C=N1)C(C)=O | 3 |
BrC=1C(=C(C=C(C1)C=1OC2=C(N1)C=C(C=C2)C)C2=CC(=CC(=C2)C)C)NC(C(F)(F)F)=O>O.CO[H].C([O-])([O-])=O.[K+].[K+]>BrC=1C(=C(C=C(C1)C=1OC2=C(N1)C=C(C=C2)C)C2=CC(=CC(=C2)C)C)N | 3 |
OC1=NC=C(C=C1)C(F)(F)F.ClC=1C(=C(C=C(C1)OCC=C(Cl)Cl)C=1OCC(N1)CO)OC>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.N(=NC(=O)OCC)C(=O)OCC>ClC=1C(=C(C=C(C1)OCC=C(Cl)Cl)C=1OCC(N1)COC1=NC=C(C=C1)C(F)(F)F)OC | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.N[C@@H]1CCCC([C@H]1O)(F)F>>FC1([C@H]([C@@H](CCC1)NC(OCCCC)=O)O)F | 5 |
O=C1C(CC2=CC(=CC=C12)C(F)(F)F)CCC(=O)N>C(C)(=O)O>FC(C=1C=C2CC3=C(NC(CC3)=O)C2=CC1)(F)F | 3 |
C(CCC1=CC=CC=C1)(=O)Cl.NC(C(O)C1=CC=C(C=C1)F)CC1=CC(=CC=C1)OC1=CC=CC=C1>>FC1=CC=C(C=C1)C(C(CC1=CC(=CC=C1)OC1=CC=CC=C1)NC(CCC1=CC=CC=C1)=O)O | 5 |
[C:1]([C:5]1[CH:6]=[C:7]([CH:11]=[C:12]([C:14]([CH3:17])([CH3:16])[CH3:15])[CH:13]=1)[C:8](O)=[O:9])([CH3:4])([CH3:3])[CH3:2]>C1COCC1>[C:14]([C:12]1[CH:11]=[C:7]([CH:6]=[C:5]([C:1]([CH3:4])([CH3:3])[CH3:2])[CH:13]=1)[CH2:8][OH:9])([CH3:17])([CH3:16])[CH3:15] | 1 |
C(C)OC(=O)OC1=CC=C(C=C1)\C(=C(\CC)/C1=CC=CC=C1)\C1=CC=C(C=C1)/C=C/C(=O)OC(C)(C)C>>C(C)OC(=O)OC1=CC=C(C=C1)\C(=C(\CC)/C1=CC=CC=C1)\C1=CC=C(C=C1)/C=C/C(=O)O | 5 |
C(C1=CC=CC=C1)Cl.O[C@H]1CCC2=CC=C(C=C12)C(=O)OCC[Si](C)(C)C>[H-].[Na+]>C(C1=CC=CC=C1)O[C@H]1CCC2=CC=C(C=C12)C(=O)OCC1=CC=CC=C1 | 3 |
COP(OC)(=O)C(C(C)=O)=[N+]=[N-].FC1(CN(CC1)C(=O)OC(C)(C)C)C=O>CO[H].C([O-])([O-])=O.[K+].[K+]>C(#C)C1(CN(CC1)C(=O)OC(C)(C)C)F | 3 |
[NH2:1][S:2]([N:5]1[CH2:10][CH2:9][N:8]([C:11]([O:13][C:14]([CH3:17])([CH3:16])[CH3:15])=[O:12])[CH2:7][C@H:6]1[CH3:18])(=[O:4])=[O:3].C1(P(C2CCCCC2)C2C=CC=CC=2C2C(C(C)C)=CC(C(C)C)=CC=2C(C)C)CCCCC1.C(=O)([O-])[O-].[Cs+].[Cs+].Cl[C:60]1[CH:65]=[C:64]([O:66][CH3:67])[N:63]=[C:62]([S:68][CH2:69][C:70]2[CH:75]=[CH:74][CH:7... | 1 |
CC1=NC(=NC=C1)C=C>O.C1CCCO1.[K+].[K+].[O-][Os](O)(O)(O)(O)[O-].I(=O)(=O)(=O)[O-].[Na+]>CC1=NC(=NC=C1)C=O | 3 |
O1CCC(CC1)CN.[Si](C)(C)(C(C)(C)C)OC(CN(C(OC(C)(C)C)=O)C)COC1=CC(=CC=C1)C1=NC(=CC(=N1)Cl)C=1C(=NOC1C)C>C(C)(=O)OCC.C(CCC)O>[Si](C)(C)(C(C)(C)C)OC(CN(C(OC(C)(C)C)=O)C)COC1=CC(=CC=C1)C1=NC(=CC(=N1)C=1C(=NOC1C)C)NCC1CCOCC1 | 3 |
[CH:1]1[CH:6]=[CH:5][13C:4]([CH2:7][C@H:8]([NH2:12])[C:9]([OH:11])=[O:10])=[CH:3][CH:2]=1.[CH3:13][CH:14]([OH:117])[CH2:15][O:16][CH2:17][C@H:18]1[O:23][C@@H:22]2[O:24][C@H:25]3[C@H:30]([OH:31])[C@@H:29]([OH:32])[C@@H:28]([O:33][C@H:34]4[C@H:39]([OH:40])[C@@H:38]([OH:41])[C@@H:37]([O:42][C@H:43]5[C@H:48]([OH:49])[C@@H:... | 1 |
[C:1]([O:5][C:6]([NH:8][C@@H:9]([CH2:13][C:14]1[CH:19]=[CH:18][C:17]([OH:20])=[CH:16][C:15]=1[F:21])[C:10]([OH:12])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.CCN(C(C)C)C(C)C.[NH:52]1[CH2:59][CH2:58][CH2:57][C@H:53]1[C:54]([NH2:56])=[O:55]>C1COCC1>[C:1]([O:5][C:6](=[O:7])[NH:8][C@@H:9]([CH2... | 2 |
CO.N.C(=O)C=1C=C2C(=C(C(NC2=CN1)=O)C#N)N1CCC2(CCC2)CC1>O.C(=O)(C(F)(F)F)O.[Na+].[BH4-].CC([O-])C.[Ti+4].CC([O-])C.CC([O-])C.CC([O-])C>FC(C(=O)O)(F)F.NCC=1C=C2C(=C(C(NC2=CN1)=O)C#N)N1CCC2(CCC2)CC1 | 3 |
C(C1=CC=CC=C1)(=O)C(CC(=O)O)Br.CN1C(NCN(C1)C)=S>CO[H]>C(C)(C)[O-].[Br-].C(=O)(O)CC1C(N2C(=[N+](CN(C2)C)C)S1)(C1=CC=CC=C1)O.C(=O)(O)CC1C(N2C(=[N+](CN(C2)C)C)S1)(O)C1=CC=CC=C1 | 3 |
[Cl:1][C:2]1[CH:18]=[CH:17][C:5]([CH2:6][NH:7][C:8]2[C:13]([N+:14]([O-])=O)=[CH:12][CH:11]=[CH:10][N:9]=2)=[CH:4][CH:3]=1.O.O.[Sn](Cl)Cl.[BH4-].[Na+].C(OCC)(=O)C>CC(O)(C)C>[NH2:14][C:13]1[C:8]([NH:7][CH2:6][C:5]2[CH:17]=[CH:18][C:2]([Cl:1])=[CH:3][CH:4]=2)=[N:9][CH:10]=[CH:11][CH:12]=1 | 1 |
FCCCO.N1(C=NC=C1)C(=O)C=1C=NN2C1NC(C=C2C2CCN(CC2)C(=O)OC(C)(C)C)=O>O>C(C)(C)(C)OC(=O)N1CCC(CC1)C1=CC(NC=2N1N=CC2C(=O)OCCCF)=O | 3 |
[O:1]1[C:6]2[CH:7]=[CH:8][C:9]([CH2:11][C@H:12]3[CH2:16][O:15][S:14](=[O:17])[N:13]3[C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])=[CH:10][C:5]=2[O:4][CH2:3][CH2:2]1.C(#N)C.O.I([O-])(=O)(=O)=[O:30].[Na+]>O.[Ru](Cl)(Cl)Cl.CCOC(C)=O>[O:1]1[C:6]2[CH:7]=[CH:8][C:9]([CH2:11][C@H:12]3[CH2:16][O:15][S:14](=[O:30])(=... | 2 |
NCCN1C(NC(C1(C)C)=O)=O.C(C1=CC=CC=C1)C1=CC=C(S1)C1=NC(=NC=C1)Cl>CO[H].C(C)(C)N(C(C)C)CC.CC(C)O>C(C1=CC=CC=C1)C1=CC=C(S1)C1=NC(=NC=C1)NCCN1C(NC(C1(C)C)=O)=O | 3 |
[CH2:1]([N:5]=[C:6]=[O:7])[CH2:2][CH2:3][CH3:4].[CH:8]1([NH2:14])[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]1>O1CCCC1>[CH2:1]([NH:5][C:6]([NH:14][CH:8]1[CH2:13][CH2:12][CH2:11][CH2:10][CH2:9]1)=[O:7])[CH2:2][CH2:3][CH3:4] | 1 |
C(OC([N:8]1[C@H:13]([C:14](=[O:23])[NH:15][CH2:16][CH:17]2[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]2)[CH2:12][C@@H:11]2[C@H:9]1[CH2:10]2)=O)(C)(C)C.[C:24]([OH:30])([C:26]([F:29])([F:28])[F:27])=[O:25]>C(Cl)Cl>[F:27][C:26]([F:29])([F:28])[C:24]([OH:30])=[O:25].[CH:17]1([CH2:16][NH:15][C:14]([C@@H:13]2[CH2:12][C@@H:11]3[C... | 2 |
[CH3:1][NH:2][C:3]([C:5]1[N:9]=[C:8]([CH3:10])[N:7]([C:11]2[CH:16]=[CH:15][C:14]([N+:17]([O-])=O)=[CH:13][CH:12]=2)[N:6]=1)=[O:4].[H][H]>CO.[Pd]>[CH3:1][NH:2][C:3]([C:5]1[N:9]=[C:8]([CH3:10])[N:7]([C:11]2[CH:12]=[CH:13][C:14]([NH2:17])=[CH:15][CH:16]=2)[N:6]=1)=[O:4] | 2 |
Cl.[Cl:2][C:3]1[CH:4]=[C:5]([CH:19]=[CH:20][C:21]=1[Cl:22])[CH2:6][N:7]1[CH2:12][CH2:11][O:10][C@@H:9]([CH2:13][NH:14][C:15](=[O:18])[CH2:16]Cl)[CH2:8]1.[CH2:23]([O:25][C:26]([C:28]1[N:29]=[C:30]([SH:33])[S:31][CH:32]=1)=[O:27])[CH3:24].C(=O)([O-])[O-].[K+].[K+].O>CN(C)C=O>[Cl:2][C:3]1[CH:4]=[C:5]([CH:19]=[CH:20][C:21]... | 1 |
O(C1=CC=CC=C1)C1=CC=C(C=C1)N=C=O.C(C)(C)(C)OC(=O)C1=C(SC=C1)N>>C(C)(C)(C)OC(=O)C1=C(SC=C1)NC(=O)NC1=CC=C(C=C1)OC1=CC=CC=C1 | 5 |
[CH3:1][N:2]1[C:19](=[O:20])[CH2:18][CH2:17][C:5]2([C:9]3[CH:10]=[C:11]([N+:14]([O-])=O)[CH:12]=[CH:13][C:8]=3[O:7][CH2:6]2)[CH2:4][CH2:3]1>C(O)(=O)C>[NH2:14][C:11]1[CH:12]=[CH:13][C:8]2[O:7][CH2:6][C:5]3([CH2:17][CH2:18][C:19](=[O:20])[N:2]([CH3:1])[CH2:3][CH2:4]3)[C:9]=2[CH:10]=1 | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([CH:7](O)[CH3:8])[CH:2]=1.[Cl:10][C:11]1[N:19]=[C:18]([N:20]2[C:24]3[CH:25]=[C:26]([C:29]#[N:30])[CH:27]=[CH:28][C:23]=3[N:22]=[CH:21]2)[N:17]=[C:16]2[C:12]=1[NH:13][C:14](=[O:31])[NH:15]2>>[Cl:10][C:11]1[N:19]=[C:18]([N:20]2[C:24]3[CH:25]=[C:26]([C:29]#[N:30])[CH:27]=[CH:28][C:23]=3[N:2... | 1 |
C(C)(C)(C)OC(=O)NC1=CC=C(C=C1)C=1C=C(N(C1)C)C(=O)OC>CO[H].Cl.O1CCOCC1>NC1=CC=C(C=C1)C=1C=C(N(C1)C)C(=O)OC | 3 |
CN1N=CC(=C1C)C(=O)O.NC=1SC(=C(N1)C=1C=C2CCC(NC2=CC1)=O)Cl>CC#N.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>CN1N=CC(=C1C)C(=O)NC=1SC=C(N1)C=1C=C2CCC(NC2=CC1)=O | 3 |
FC=1C=C2C(=NC(=NC2=C(C1)F)OCC1(C(C1)C(=O)OC)C=O)N1C[C@@]2(CC[C@H](C1)N2C(=O)OC(C)(C)C)C>ClCCl.Cl.C(C)(=O)OCC.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].C(O)([O-])=O.[Na+].CNC>CN(C)CC1(C(C1)C(=O)OC)COC1=NC2=C(C=C(C=C2C(=N1)N1C[C@@]2(CC[C@H](C1)N2C(=O)OC(C)(C)C)C)F)F | 3 |
C(C1=CC=CC=C1)OC1=C(C=CC(=C1)OC)C(=O)C=1C=NC(=CC1)OCC=1N=C(OC1C)C1=CC=CC=C1>[HH].C(C)(=O)OCC.[Pd]>OC1=C(C=CC(=C1)OC)C(=O)C=1C=NC(=CC1)OCC=1N=C(OC1C)C1=CC=CC=C1 | 3 |
[F:1][C:2]1[CH:3]=[C:4]([N+:17]([O-])=O)[CH:5]=[CH:6][C:7]=1[N:8]1[CH2:13][CH2:12][N:11]([CH2:14][CH3:15])[C:10](=[O:16])[CH2:9]1>C(OCC)(=O)C>[NH2:17][C:4]1[CH:5]=[CH:6][C:7]([N:8]2[CH2:13][CH2:12][N:11]([CH2:14][CH3:15])[C:10](=[O:16])[CH2:9]2)=[C:2]([F:1])[CH:3]=1 | 1 |
[C:1](=[O:4])([O-])[O-].[K+].[K+].[CH2:7](Br)[C:8]1C=CC=C[CH:9]=1.[CH2:15]([O:22][C:23]1[C:24]2[CH2:25][CH2:26][CH2:27][C:28]=2[CH:29]=[CH:30][C:31]=1[CH2:32][CH:33]=[CH2:34])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>[I-].C([N+](CCCC)(CCCC)CCCC)CCC>[CH2:32]([C:31]1[C:23]([O:22][CH2:15][C:16]2[CH:17]=[CH:18][CH:19]... | 2 |
C(P)(CC)C.C(OC)(=[O:9])C=C.N(C(C(C)C)C#N)=NC(C(C)C)C#N.[CH:26]([P:30]([CH2:37][CH2:38][C:39]([O:41]C)=[O:40])[CH2:31][CH2:32][C:33]([O:35]C)=[O:34])([CH2:28][CH3:29])[CH3:27].OO>>[CH:26]([P:30](=[O:9])([CH2:37][CH2:38][C:39]([OH:41])=[O:40])[CH2:31][CH2:32][C:33]([OH:35])=[O:34])([CH2:28][CH3:29])[CH3:27] | 1 |
Br[C:2]1[CH:3]=[C:4]([CH:8]([O:18][CH:19]2[CH2:24][CH2:23][N:22]([CH3:25])[CH2:21][CH2:20]2)[C:9]2[S:10][C:11]3[CH:17]=[CH:16][CH:15]=[CH:14][C:12]=3[N:13]=2)[CH:5]=[CH:6][CH:7]=1.[CH2:26](CN)[C:27]1[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=1.[N:35]12[CH2:45]CCN=C1CCCC[CH2:36]2.F[B-](F)(F)F.C([PH+](C(C)(C)C)C(C)(C)C)(C)(C)... | 1 |
FC(C1=NN(C=C1)CC(=O)OCC)(F)F>>FC(C1=NN(C=C1)CC(=O)O)(F)F | 5 |
C(CC)N.C(C)(=O)N1CCC(CC1)CC1=CC=C(C=C1)S(=O)(=O)Cl>>C(C)(=O)N1CCC(CC1)CC1=CC=C(C=C1)S(=O)(=O)NCCC | 5 |
C(C)(C)(C)OC(=O)N1C[C@@H](CCC1)N.FC1=CC(=C(OC=2N=NC(=CC2C(=O)O)C(F)(F)F)C=C1)C>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>FC1=CC(=C(OC=2N=NC(=CC2C(=O)N[C@H]2CN(CCC2)C(=O)OC(C)(C)C)C(F)(F)F)C=C1)C | 3 |
C(C)(C)(C)OC(=O)N[C@@H](CC(=O)OCC)C=1C=C(C=C(C1F)C)C1=C(C=C(C=C1C)C)F>ClCCl.Cl>N[C@@H](CC(=O)OCC)C=1C=C(C=C(C1F)C)C1=C(C=C(C=C1C)C)F | 3 |
[Si](C)(C)(C(C)(C)C)OCC=1C=C2CCCN(C2=NC1C(OC)OC)C(=O)OC1=CC=CC=C1.NC1=NC=C(C#N)C(=C1)OC1CCOCC1>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+]>C(#N)C=1C(=CC(=NC1)NC(=O)N1CCCC2=CC(=C(N=C12)C=O)CO)OC1CCOCC1 | 3 |
[C:1]([C:5]1[CH:9]=[C:8]([NH2:10])[N:7]([C:11]2[CH:16]=[CH:15][CH:14]=[C:13]([CH2:17][N:18]=[N+]=[N-])[CH:12]=2)[N:6]=1)([CH3:4])([CH3:3])[CH3:2].[Cl:21][C:22]1[CH:27]=[CH:26][C:25]([N:28]=[C:29]=[O:30])=[CH:24][CH:23]=1.N1C=CC=CC=1.O>C1COCC1>[C:1]([C:5]1[CH:9]=[C:8]([NH:10][C:29]([NH:28][C:25]2[CH:26]=[CH:27][C:22]([C... | 1 |
CC(C)S(=O)(=O)Cl.ClC1=CC=C(C=C1)C1=NC=C(N=C1C1=C(C=NC=C1)Cl)N1CCNCC1>ClCCl.C(C)(C)N(C(C)C)CC>ClC1=CC=C(C=C1)C1=NC=C(N=C1C1=C(C=NC=C1)Cl)N1CCN(CC1)S(=O)(=O)C(C)C | 3 |
C([NH:8][C@H:9]([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)[CH2:10][C:11]([OH:13])=[O:12])(OC(C)(C)C)=O.S(Cl)([Cl:22])=O.[CH3:24]O>>[ClH:22].[CH3:24][O:13][C:11](=[O:12])[CH2:10][C@H:9]([NH2:8])[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1 | 2 |
CC=1SC2=C(N(C=3C(NN=CC32)=O)C)N1.BrCC=1C=C(CN2C(C3=CC=CC=C3C2=O)=O)C=CC1>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].[Cl-].[NH4+]>CC=1SC2=C(N(C=3C(N(N=CC32)CC=3C=C(CN2C(C4=CC=CC=C4C2=O)=O)C=CC3)=O)C)N1 | 3 |
Cl.[O:2]=[C:3]1[NH:11][C:6]2=[N:7][CH:8]=[CH:9][CH:10]=[C:5]2[C:4]21[CH2:19][C:18]1[C:13](=[CH:14][CH:15]=[C:16]([NH:20][C:21]3[N:26]=[CH:25][N:24]=[C:23]([C:27](O)=[O:28])[CH:22]=3)[CH:17]=1)[CH2:12]2.[F:30][C:31]1[CH:32]=[C:33]([C@@H:38]2[CH2:43][CH2:42][C:41]([CH3:45])([CH3:44])[CH2:40][NH:39]2)[CH:34]=[C:35]([F:37]... | 1 |
O1C(CCCC1)N1N=CC2=CC(=CC=C12)CCC1=NC(=NC=N1)NC1=CC=C(C=C1)C(F)(F)F>ClCCl.C(=O)(C(F)(F)F)O>N1N=CC2=CC(=CC=C12)CCC1=NC(=NC=N1)NC1=CC=C(C=C1)C(F)(F)F | 3 |
Cl.C(C)C1CCNCC1.CC(C)(OC(=O)N[C@H](C(=O)O)CCCC1CCN(CC1)C(=O)OCC1=CC=CC=C1)C>ClCCl.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.[B-](F)(F)(F)F>CC(C)(OC(=O)N[C@@H](CCCC1CCN(CC1)C(=O)OCC1=CC=CC=C1)C(=O)N1CCC(CC1)CC)C | 3 |
Cl[CH2:2][C:3]([NH:5][C:6]1[CH:11]=[CH:10][C:9]([S:12](=[O:15])(=[O:14])[NH2:13])=[CH:8][C:7]=1[Cl:16])=[O:4].[NH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[C:20]([CH3:24])[CH:19]=1>C(O)C>[CH3:24][C:20]1[CH:19]=[C:18]([CH:23]=[CH:22][CH:21]=1)[NH:17][CH2:2][C:3]([NH:5][C:6]1[CH:11]=[CH:10][C:9]([S:12](=[O:15])(=[O:14])[NH2:13]... | 1 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([CH3:10])=[C:6]([CH:9]=1)[CH2:7][NH2:8].CO[C:13](=[NH:21])[CH:14]([O:18][CH2:19][CH3:20])[O:15][CH2:16][CH3:17]>>[Br:1][C:2]1[CH:3]=[CH:4][C:5]([CH3:10])=[C:6]([CH:9]=1)[CH2:7][NH:8][C:13](=[NH:21])[CH:14]([O:18][CH2:19][CH3:20])[O:15][CH2:16][CH3:17] | 2 |
ClC1=NC=C(C(=N1)NC1=C(C=CC=C1)S(=O)(=O)C(C)C)Cl.C(C)(C)(C)OC(=O)N1CCC(CC1)C1=C(C=C(C(=C1)OC(C)C)N)C>C1CCCO1.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.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(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N1CCC(CC1)C1=C(C=C(C(=C1)OC(C)C)NC1=NC=C(C(=N1)NC1=C... | 3 |
C(C1=CC=CC=C1)OC=1C(=NC=CC1)Cl.C(C1=CC=CC=C1)OC1=CC(NC=C1)=O>P(=O)(Cl)(Cl)Cl>C(C1=CC=CC=C1)OC1=CC(=NC=C1)Cl | 3 |
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