smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C)(C)(C)OC(=O)N1CCC(CC1)(C=1N(C=C(N1)C1=CC(=C(C=C1)F)C)CCOC1OCCCC1)O[Si](C)(C)C(C)(C)C>CO[H].O.C1(=CC=C(C=C1)S(=O)(=O)O)C>C(C)(C)(C)OC(=O)N1CCC(CC1)(C=1N(C=C(N1)C1=CC(=C(C=C1)F)C)CCO)O[Si](C)(C)C(C)(C)C | 3 |
C1(=CC=C(C=C1)OC)O[H].FC=1C=C(C=O)C=CC1F>>FC=1C=C(C=O)C=CC1OC1=CC=C(C=C1)OC | 5 |
[CH3:1][N:2]1[CH2:7][CH2:6][CH2:5][CH2:4][C@@H:3]1[C:8]([O:10]C1C(F)=C(F)C(F)=C(F)C=1F)=O.Cl.[NH2:23][C@@H:24]([C@@H:58]([CH3:61])[CH2:59][CH3:60])[C:25]([N:27]([C@@H:29]([CH:55]([CH3:57])[CH3:56])[CH2:30][C@H:31]([C:33]1[S:34][CH:35]=[C:36]([C:38]([NH:40][C@@H:41]([CH2:48][C:49]2[CH:54]=[CH:53][CH:52]=[CH:51][CH:50]=2... | 2 |
[ClH:1].[I:2][C:3]1[CH:4]=[CH:5][C:6](N)=[N:7][C:8]=1[CH3:9].N([O-])=O.[Na+]>O>[Cl:1][C:6]1[N:7]=[C:8]([CH3:9])[C:3]([I:2])=[CH:4][CH:5]=1 | 1 |
ClC=1C=CC2=C([C@H](O[C@@H](C(N2CC(CO)(C)C)=O)CC(=O)NC=2C=C(C(=O)O)C=CC2OC)C2=C(C(=CC=C2)OC)OC)C1>c1ccncc1.C(C)(=O)OCC.C(C)(=O)Cl>C(C)(=O)OCC(CN1C([C@H](O[C@@H](C2=C1C=CC(=C2)Cl)C2=C(C(=CC=C2)OC)OC)CC(=O)NC=2C=C(C(=O)O)C=CC2OC)=O)(C)C | 3 |
[H-].[Na+].[CH3:3][C:4]1[CH:8]=[C:7]([C:9]([O:11][CH2:12][CH3:13])=[O:10])[NH:6][N:5]=1.FC(F)(F)S(O[CH2:20][C:21]([F:24])([F:23])[F:22])(=O)=O.Cl>CN(C)C=O>[CH3:3][C:4]1[CH:8]=[C:7]([C:9]([O:11][CH2:12][CH3:13])=[O:10])[N:6]([CH2:20][C:21]([F:24])([F:23])[F:22])[N:5]=1 | 1 |
C(C1=CC=CC=C1)N(CCNCC1=CC=CC=C1)C>C(C)OCC.Cl>Cl.Cl.C(C1=CC=CC=C1)N(CCNCC1=CC=CC=C1)C | 3 |
C(C)OC(OCC)OCC.NC1=NC=2CCCC(C2C=C1)C(=O)OC>C(C)(=O)O.[N-]=[N+]=[N-].[Na+]>N1(N=NN=C1)C1=NC=2CCCC(C2C=C1)C(=O)OC | 3 |
[C:1](=[O:40])([O:36][CH:37](I)[CH3:38])[O:2][CH:3]([CH2:20][O:21][C:22](=[O:35])[C@H:23]([CH:32]([CH3:34])[CH3:33])[NH:24][C:25]([O:27][C:28]([CH3:31])([CH3:30])[CH3:29])=[O:26])[CH2:4][O:5][C:6](=[O:19])[C@H:7]([CH:16]([CH3:18])[CH3:17])[NH:8][C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10].[CH3:41][C:42]([O:44... | 1 |
[Si](C)(C)(C(C)(C)C)OCCC[C@]1(N(C[C@@H](C1)F)C(=O)OC(C)(C)C)C(=O)OC>[F-].C(CCC)[N+](CCCC)(CCCC)CCCC.[Cl-].[NH4+]>F[C@@H]1C[C@@](N(C1)C(=O)OC(C)(C)C)(C(=O)OC)CCCO | 3 |
COC1=CC=C(CCl)C=C1.C(C)(C)(C)OC(NC1=NC(=NS1)SCC(N(C)C)=O)=O>O1CCOCC1.C1CCC2=NCCCN2CC1>C(C)(C)(C)OC(N(CC1=CC=C(C=C1)OC)C1=NC(=NS1)SCC(N(C)C)=O)=O | 3 |
SC(C(C)=O)C.ClC=1N=C(C2=C(N1)SC(=C2)CC)N2CCN(CC2)C(CC2=CC=CC=C2)=O>N(C)(C)C=O>C(C)C1=CC2=C(N=C(N=C2N2CCN(CC2)C(CC2=CC=CC=C2)=O)SC(C(C)=O)C)S1 | 3 |
C(C(C)(C)C)(=O)Cl.BrC1=C(C=C(C=C1)N)[N+](=O)[O-]>>BrC1=C(C=C(C=C1)NC(C(C)(C)C)=O)[N+](=O)[O-] | 5 |
[Br:1][C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[CH:7][C:8](Cl)=[N:9]2)=[CH:4][CH:3]=1.[O:13]1CCOCC1>Cl>[Br:1][C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[CH:7][C:8](=[O:13])[NH:9]2)=[CH:4][CH:3]=1 | 1 |
[NH2:1][C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[C:4]([O:11][CH3:12])[CH:3]=1.[O:13]([C:20]1[CH:25]=[CH:24][C:23]([N:26]=[C:27]=[O:28])=[CH:22][CH:21]=1)[C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>ClCCl>[CH3:12][O:11][C:4]1[CH:3]=[C:2]([NH:1][C:27]([NH:26][C:23]2[CH:24]=[CH:25][C:20]([O:13][C:14]3[CH:15]=[CH:1... | 2 |
C(#N)CC(=O)OCC.C(C1=CC=CC=C1)OC=1C=C(C=O)C=CN1.C1(CC1)NC(=N)N.Cl>CCO[H].C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)OC1=NC=CC(=C1)C1=NC(=NC(=C1C#N)O)NC1CC1 | 3 |
ClC=1C=C(C=CC1Cl)CN1C(=NC2=C1C(CC2)=O)C(C)C>>ClC=1C=C(C=CC1Cl)CN1C(=NC2=C1C(CC2)O)C(C)C | 5 |
C(C)(C)(C)OC(=O)N1CC(C1)C(=O)N1C[C@@H](CC1)O>>N1CC(C1)C(=O)N1C[C@@H](CC1)O | 5 |
CN1CCNCC1.FC=1C=CC(=C(C1)C1=CC=C2C=C(N=CC2=C1)NC(OC1=CC=C(C=C1)[N+](=O)[O-])=O)C>>FC=1C=CC(=C(C1)C1=CC=C2C=C(N=CC2=C1)NC(=O)N1CCN(CC1)C)C | 5 |
[Br:1][CH2:2][C:3](Br)=[O:4].[C:6]([O:10][C:11](=[O:24])[NH:12][CH2:13][CH2:14][NH:15][CH2:16][CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)([CH3:9])([CH3:8])[CH3:7].C(N(CC)CC)C>C(Cl)Cl>[C:6]([O:10][C:11](=[O:24])[NH:12][CH2:13][CH2:14][N:15]([C:3](=[O:4])[CH2:2][Br:1])[CH2:16][CH2:17][C:18]1[CH:23]=[CH:22][CH... | 1 |
C(C)(C)(C)OC(NC(C)C1=CC(=C(C=C1)NS(=O)(=O)C)C=C)=O>>FC(C(=O)[O-])(F)F.CS(=O)(=O)NC1=C(C=C(C=C1)[C@@H](C)[NH3+])C=C | 5 |
ClC1=C(C=CC=C1)C1=C(C=NC=C1)N(C(=O)C1(CC1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C>CO[H].Cl>Cl.ClC1=C(C=CC=C1)C1=C(C=NC=C1)N(C(=O)C1(CC1)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C | 3 |
ClC1=CC=2CC=C3C=C(CCC3(C2C=C1)C)C(=O)OC>O.C(Cl)(Cl)(Cl)[H].S(O)(O)(=O)=O.CO[H].C([O-])([O-])=O.[K+].[K+]>ClC1=CC=2CC=C3C=C(CCC3(C2C=C1)C)C(=O)O | 3 |
[N+](=O)([O-])C.FC1=CC(=NC=C1)OCC1=CC=C(C=O)C=C1>>FC1=CC(=NC=C1)OCC1=CC=C(C=C1)\C=C\[N+](=O)[O-] | 5 |
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=CC=C1)N2C>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>CN1[C@H]2[C@H]([C@H](C[C@@H]1CC2)C2=CC=CC=C2)CO | 3 |
C(C)(=O)N(C(=CC(=O)OC)C1=C(C=CC(=C1)Cl)CC)CC(OCC)OCC>>ClC=1C=CC(=C(C1)C=1NC=CC1C(=O)OC)CC | 5 |
[H-].[Na+].[C:3]([C:5]1[CH:6]=[N:7][C:8]2[C:13]([CH:14]=1)=[CH:12][C:11]([O:15][CH:16]([S:26][CH3:27])[C:17]([NH:19][C:20]1([CH2:24][OH:25])[CH2:23][CH2:22][CH2:21]1)=[O:18])=[CH:10][CH:9]=2)#[CH:4].[CH2:28](Br)[C:29]#[CH:30].O>C1COCC1>[C:3]([C:5]1[CH:6]=[N:7][C:8]2[C:13]([CH:14]=1)=[CH:12][C:11]([O:15][CH:16]([S:26][C... | 1 |
C(CC([O:6][C@@H:7]1[C@H:11]([O:12][CH2:13][C:14]2[CH:19]=[CH:18][C:17]([Cl:20])=[CH:16][C:15]=2[Cl:21])[C@@H:10]([CH2:22][O:23][CH2:24][C:25]2[CH:30]=[CH:29][C:28]([Cl:31])=[CH:27][C:26]=2[Cl:32])[O:9][C@H:8]1[N:33]1[CH:41]=[C:39]([CH3:40])[C:37](=[O:38])[NH:36][C:34]1=[O:35])=O)C.[BH4-].[Na+].[NH4+].[Cl-].C([O-])(O)=O... | 1 |
ONC(=N)C=1C(=NC=CC1)NC1=CC=C(C=C1)C(F)(F)F>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1.C1CCC2=NCCCN2CC1>FC(C1=CC=C(NC2=NC=CC=C2C2=NOC(N2)=O)C=C1)(F)F | 3 |
[NH2:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[SH:9].Br[CH2:11][C:12]1[CH:21]=[CH:20][CH:19]=[CH:18][C:13]=1[C:14]([O:16][CH3:17])=[O:15].C([O-])([O-])=O.[K+].[K+]>CN(C=O)C>[NH2:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[S:9][CH2:11][C:12]1[CH:21]=[CH:20][CH:19]=[CH:18][C:13]=1[C:14]([O:16][CH3:17])=[O:15] | 1 |
[C:1]1([CH2:7][NH:8][CH2:9][CH:10]2[CH2:15][CH2:14][C:13]3[CH:16]=[CH:17][CH:18]=[CH:19][C:12]=3[O:11]2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[CH2:21][CH2:22][CH2:23][C:24]#[N:25].CN(C)C=O>C(N(CC)CC)C>[O:11]1[C:12]2[CH:19]=[CH:18][CH:17]=[CH:16][C:13]=2[CH2:14][CH2:15][CH:10]1[CH2:9][N:8]([CH2:7][C:1]1[CH:2]=[CH:3][CH:4... | 1 |
[C:1]1([CH2:7][O:8][C:9]2[CH:20]=[CH:19][C:12]([O:13][CH2:14][CH:15]([OH:18])[CH2:16][OH:17])=[CH:11][CH:10]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.CO[C:23]1[CH:42]=[CH:41][CH:40]=[CH:39][C:24]=1[C:25](Cl)([C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1.[O:43]1CCC[CH2:44]1>N1... | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([CH:7]=[N:8][OH:9])[CH:2]=1.C(#[N+][O-])C1C=CC=NC=1.[CH3:19][Si:20]([CH3:28])([CH3:27])[C:21]#[C:22][Si:23]([CH3:26])([CH3:25])[CH3:24]>>[CH3:19][Si:20]([CH3:28])([CH3:27])[C:21]1[C:7]([C:3]2[CH:2]=[N:1][CH:6]=[CH:5][CH:4]=2)=[N:8][O:9][C:22]=1[Si:23]([CH3:26])([CH3:25])[CH3:24] | 1 |
[CH3:1][C:2]1([C:26]([OH:28])=[O:27])[O:7][CH2:6][CH:5]([CH2:8][CH2:9][CH2:10][CH2:11][O:12][N:13]=[C:14]([C:16]2[CH:25]=[CH:24][C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[CH:17]=2)[CH3:15])[CH2:4][O:3]1.[CH2:29](Br)[CH2:30][CH2:31][CH2:32][CH2:33][CH2:34][CH2:35][CH3:36].C(=O)([O-])[O-].[K+].[K+]>CN(C)C=O>[CH2:29]... | 1 |
COC1=CC=C(CN2N=C(C=C2NC(CC2=CC=CC3=CC=CC=C23)=O)C2CC(C2)C2=CC=CC=C2)C=C1>>C1(=CC=CC2=CC=CC=C12)CC(=O)NC1=NNC(=C1)[C@@H]1C[C@@H](C1)C1=CC=CC=C1 | 5 |
[CH3:1][C:2]([CH3:18])([OH:17])[CH2:3][N:4]1[C:16]2[C:15]3[CH:14]=[CH:13][CH:12]=[CH:11][C:10]=3[N:9]=[CH:8][C:7]=2[N:6]=[CH:5]1.[NH2:19][NH2:20].[N:21]([O-])=O.[Na+]>O.C(O)(=O)C>[CH3:1][C:2]([CH3:18])([OH:17])[CH2:3][N:4]1[C:16]2[C:15]3[C:14](=[CH:13][CH:12]=[CH:11][CH:10]=3)[N:19]3[N:20]=[N:21][N:9]=[C:8]3[C:7]=2[N:6... | 2 |
ClC(COC(N(CC#N)CC(C(F)F)(C1=C(C=CC=C1)F)NC(=O)OC(C)(C)C)=O)(Cl)Cl>ClCCl.Cl.O1CCOCC1>ClC(COC(=O)N1CC(N=C(C1)N)(C1=C(C=CC=C1)F)C(F)F)(Cl)Cl | 3 |
C1(=CC=CC=C1)C=O.N[C@@H]([C@@H](C)CC)C(=O)O>[Na+].[BH4-].Cl.[OH-].[Na+]>C(C1=CC=CC=C1)N[C@@H]([C@@H](C)CC)C(=O)O | 3 |
[C:1]([C:9]1[C:14]2[NH:15][CH2:16][CH2:17][O:18][C:13]=2[CH:12]=[CH:11][CH:10]=1)(=[O:8])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.N1C=CC=CC=1.[Br:25][CH2:26][C:27](Br)=[O:28].O>C(Cl)Cl>[Br:25][CH2:26][C:27]([N:15]1[C:14]2[C:9]([C:1](=[O:8])[C:2]3[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=3)=[CH:10][CH:11]=[CH:12][C:13]=2[O:18][C... | 1 |
ClC1=NC=C(C2=C1C=CN2C)C(=O)OC>CO[H].[OH-].[Na+]>ClC1=NC=C(C2=C1C=CN2C)C(=O)O | 3 |
FC=1C=C2C=NN(C2=C(C1OC)F)C1=CC=C(C=C1)N1CCN(CC1)S(=O)(=O)C>CO[H].ClCCl.B(Br)(Br)Br.C(O)([O-])=O.[Na+]>FC=1C=C2C=NN(C2=C(C1O)F)C1=CC=C(C=C1)N1CCN(CC1)S(=O)(=O)C | 3 |
C1[C@@H](C)O1.BrC1=C(C=C(C(=O)NC(C)(C)C)C=C1)F>>BrC1=C(C(=C(C(=O)NC(C)(C)C)C=C1)C[C@@H](C)O)F | 5 |
C(C)(C)(C)[Si](C)(C)Cl.O[C@@H](C(=O)OC)CO>c1cnc[nH]1.ClCCl>[Si](C)(C)(C(C)(C)C)OC[C@H](C(=O)OC)O | 3 |
Br[C:2]1[S:3][C:4]2[C:10]([Br:11])=[C:9]([O:12][CH3:13])[CH:8]=[CH:7][C:5]=2[N:6]=1.[CH3:14][O:15][C:16]1[CH:21]=[CH:20][C:19](B(O)O)=[CH:18][CH:17]=1.[F-].[Cs+].Cl>C(#N)C.[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.C1(P(C2C=CC=CC=2)C2C=CC=CC... | 2 |
CN(CC(C)(C)C1=C(C=C(C=C1)NC(=O)NC=1C(=NC(=NC1)C=1C=NC(=C(C1)OCC)OCC1=CC=C(C=C1)OC)C)C(F)(F)F)C>CO[H].[HH].[Pd]>Cl.Cl.CN(CC(C)(C)C1=C(C=C(C=C1)NC(=O)NC=1C(=NC(=NC1)C1=CNC(C(=C1)OCC)=O)C)C(F)(F)F)C | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:49]=[C:50]([F:52])[CH:51]=1)[CH2:5][N:6]1[CH:10]=[C:9]([C:11]2[C:19]3[C:14](=[N:15][CH:16]=[C:17]([C:20]4[CH:21]=[CH:22][C:23]([N:26]5[CH2:31][CH2:30][N:29](C(OC(C)(C)C)=O)[CH2:28][CH2:27]5)=[N:24][CH:25]=4)[CH:18]=3)[N:13]([S:39]([C:42]3[CH:48]=[CH:47][C:45]([CH3:46])=[CH:44][CH:43]=3)(=[O:... | 1 |
FC=1C=C(C(=C(N)C1)C)B1OC(C(O1)(C)C)(C)C.C1(CC1)C1=CC(=C(C(=O)OC)C=C1)F>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Na+]>C1(CC1)C1=CC(=C(C(=O)NC2=C(C(=CC(=C2)F)B2OC(C(O2)(C)C)(C)C)C)C=C1)F | 3 |
[C:1]([C:5]1[O:9][N:8]=[C:7]([N:10]2[CH:14](O)[CH2:13][N:12]([CH3:16])[C:11]2=[O:17])[CH:6]=1)([CH3:4])([CH3:3])[CH3:2].C1(C)C=C[C:21]([S:24](O)(=O)=O)=CC=1.SCO>C(O)(C)(C)C>[C:1]([C:5]1[O:9][N:8]=[C:7]([N:10]2[CH:14]([S:24][CH3:21])[CH2:13][N:12]([CH3:16])[C:11]2=[O:17])[CH:6]=1)([CH3:4])([CH3:3])[CH3:2] | 1 |
C[C:2]([C:4](=[CH:9][C:10]1[CH:15]=[CH:14][CH:13]=[C:12]([Cl:16])[C:11]=1[Cl:17])[C:5]([O:7][CH3:8])=[O:6])=O.C1(C)C=CC(S([CH2:27][N+:28]#[C-])(=O)=O)=CC=1.C[O-].[Na+].O>CO>[CH3:8][O:7][C:5]([C:4]1[C:9]([C:10]2[CH:15]=[CH:14][CH:13]=[C:12]([Cl:16])[C:11]=2[Cl:17])=[CH:27][NH:28][CH:2]=1)=[O:6] | 1 |
[CH3:1][C:2]([C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][C:6]=1[OH:11])([CH3:4])[CH3:3].[OH-:12].[Na+].[CH:14](Cl)(Cl)Cl.Cl>CO.O>[CH3:4][C:2]([C:5]1[CH:10]=[C:9]([CH:8]=[CH:7][C:6]=1[OH:11])[CH:14]=[O:12])([CH3:1])[CH3:3] | 1 |
[CH2:1]([O:8][C:9]1[N:19]=[C:18]([CH3:20])[CH:17]=[C:16]([OH:21])[C:10]=1[C:11]([O:13][CH2:14][CH3:15])=[O:12])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[C:22](=O)([O-])[O-].[K+].[K+].IC>CN(C=O)C>[CH2:1]([O:8][C:9]1[N:19]=[C:18]([CH3:20])[CH:17]=[C:16]([O:21][CH3:22])[C:10]=1[C:11]([O:13][CH2:14][CH3:15])=[O:12])[C:2]1[... | 2 |
S1C=C(C=C1)COCC1=CC(=NO1)C(=O)OCC>CCO[H].[OH-].[Na+]>S1C=C(C=C1)COCC1=CC(=NO1)C(=O)O | 3 |
[CH3:1][O:2][C:3]1[C:8]([O:9][CH3:10])=[C:7]([O:11][CH2:12][O:13][CH3:14])[C:6]([CH3:15])=[C:5]([CH:16]=[CH:17][CH:18]=[CH:19][CH2:20][OH:21])[C:4]=1[O:22][CH2:23][O:24][CH3:25]>C(Cl)Cl>[CH3:1][O:2][C:3]1[C:8]([O:9][CH3:10])=[C:7]([O:11][CH2:12][O:13][CH3:14])[C:6]([CH3:15])=[C:5]([CH:16]=[CH:17][CH:18]=[CH:19][CH:20]=... | 1 |
[C-]#N.[Zn+2].[C-]#N.BrC1=C(CN2CCN(CC2)C(=O)OC(C)(C)C)C=CC(=C1)C(F)(F)F>N(C)(C)C=O.O.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>C(#N)C1=C(CN2CCN(CC2)C(=O)OC(C)(C)C)C=CC(=C1)C(F)(F)F | 3 |
[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[CH:4][C:3]=1[CH2:9][NH:10][CH:11]1[CH2:16][CH2:15][N:14]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:13][CH2:12]1.[C:24]1(=O)[CH2:28][CH2:27][CH2:26][CH2:25]1.C(O)(=O)C.C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCCl.CN(C)C=O>[Cl:1][C:2]1[C:7]([Cl:8])=[CH:6][CH:5]=[C... | 2 |
CC1=NC(=NC=C1)[C@@H]1[C@H](C1)C(=O)N.ClC1=NC(=NC(=C1)Cl)CF>O1CCOCC1.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=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+]>ClC1=CC(=NC(=N1)CF)... | 3 |
C(C)N1C2=NC(=NC(=C2N=C1)NC1=CC(=CC=C1)[N+](=O)[O-])N[C@@H]1CC[C@H](CC1)O>>NC=1C=C(C=CC1)NC1=C2N=CN(C2=NC(=N1)N[C@@H]1CC[C@H](CC1)O)CC | 5 |
[Cl:1][C:2]1[CH:28]=[CH:27][C:5]([CH2:6][N:7]2[C:15]3[C:10](=[CH:11][C:12]([CH:16]=[C:17]4[S:21][C:20](SCCC)=[N:19][C:18]4=[O:26])=[CH:13][CH:14]=3)[CH:9]=[N:8]2)=[C:4]([C:29]([F:32])([F:31])[F:30])[CH:3]=1.[NH:33]1[CH2:37][CH2:36][CH:35]([CH2:38][C:39]([OH:41])=[O:40])[CH2:34]1>>[Cl:1][C:2]1[CH:28]=[CH:27][C:5]([CH2:6... | 1 |
[C:1]([CH:5]1[CH2:7][CH:6]1[C:8]([O:10][CH2:11][CH3:12])=[O:9])(=[O:4])[CH2:2][CH3:3].[Br-:13].[Br-].[Br-].C[N+](C)(C)C1C=CC=CC=1.C[N+](C1C=CC=CC=1)(C)C.C[N+](C1C=CC=CC=1)(C)C>C1COCC1.CCOC(C)=O>[Br:13][CH:2]([CH3:3])[C:1]([CH:5]1[CH2:7][CH:6]1[C:8]([O:10][CH2:11][CH3:12])=[O:9])=[O:4] | 2 |
CN1N=CC(=C1)B1OC(C(O1)(C)C)(C)C.BrC1=CC=C(C=C1)C(=C1CC(CC(C1)(C)C)(C)C)C1=CC=CC=C1>>CN1N=CC(=C1)C1=CC=C(C=C1)C(=C1CC(CC(C1)(C)C)(C)C)C1=CC=CC=C1 | 5 |
[CH3:1][C:2]1([CH3:9])[O:6][CH:5]([CH2:7]O)[CH2:4][O:3]1.CCN(CC)CC.[C:17]1([CH3:27])[CH:22]=[CH:21][C:20]([S:23](Cl)(=[O:25])=[O:24])=[CH:19][CH:18]=1>C(Cl)Cl>[CH3:9][C:2]1([CH3:1])[O:6][CH:5]([CH2:7][S:23]([C:20]2[CH:21]=[CH:22][C:17]([CH3:27])=[CH:18][CH:19]=2)(=[O:25])=[O:24])[CH2:4][O:3]1 | 1 |
CN1N=C(C(=C1)C(=O)O)C(F)(F)F>>CN1N=C(C(=C1)C(=O)Cl)C(F)(F)F | 5 |
C(C)OC(CC1=C(C(=C2C=C(C=CN12)C#N)SC1=CC=C(C=C1)S(=O)(=O)CC)C)=O>>C(#N)C=1C=CN2C(=C(C(=C2C1)SC1=CC=C(C=C1)S(=O)(=O)CC)C)CC(=O)O | 5 |
[F:1][CH2:2][CH:3]([N:5]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[C:7](=O)[C:6]1=[O:15])[CH3:4]>O.NN>[F:1][CH2:2][CH:3]([N:5]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[CH2:7][C:6]1=[O:15])[CH3:4] | 2 |
C(C1=CC=CC=C1)N1N=CC2=CC(=CC=C12)NC1=NC=NC(=N1)Cl.NC=1C=CC(=C(C1)NC(C=C)=O)OC>>C(C1=CC=CC=C1)N1N=CC2=CC(=CC=C12)N(C1=NC(=NC=N1)NC=1C=CC(=C(C1)NC(C=C)=O)OC)C | 5 |
C(N(CC)CC)C.Cl[C:9]1[C:14]([C:15]([O:17][CH2:18][CH3:19])=[O:16])=[C:13]([CH2:20][CH3:21])[N:12]=[CH:11][N:10]=1.[CH2:22]([S:26][C:27]1[CH:35]=[CH:34][C:30]([CH2:31][CH2:32][NH2:33])=[CH:29][CH:28]=1)[CH2:23][CH2:24][CH3:25].O>C1(C)C=CC=CC=1>[CH2:22]([S:26][C:27]1[CH:28]=[CH:29][C:30]([CH2:31][CH2:32][NH:33][C:9]2[C:14... | 1 |
[NH2:1][CH2:2][C@@H:3]1[C@@H:11]([C@@:12]2([CH3:21])[CH2:17][CH2:16][C@H:15]([OH:18])[CH2:14][C@@H:13]2[CH2:19][OH:20])[CH2:10][CH2:9][C@@:8]2([CH3:22])[C@H:4]1[CH2:5][CH2:6][C@:7]2([C:24]1[S:25][CH:26]=[CH:27][CH:28]=1)O.O.C1(C)C=CC(S(O)(=O)=O)=CC=1>CCO.C1(C)C=CC=CC=1>[NH2:1][CH2:2][C@H:3]1[C@H:4]2[C@@:8]([CH3:22])([C... | 2 |
FC=1C=NC=CC1C(C)O.C(C)(C)N1N=C(N=C1C1=CN2CCOC3=C(C2=N1)C=CC(=C3)O)C>>FC=1C=NC=CC1C(C)OC1=CC2=C(C=3N(CCO2)C=C(N3)C3=NC(=NN3C(C)C)C)C=C1 | 5 |
C1(CCCC1)OC=1C=C(CO)C=CC1OC>ClCCl.Cl>ClCC1=CC(=C(C=C1)OC)OC1CCCC1 | 3 |
[CH3:1][C:2]1[CH:3]=[N:4][N:5]([C:7]2[CH:12]=[CH:11][N:10]=[CH:9][C:8]=2[N:13]2[CH2:18][CH2:17][CH:16]([C:19](O)=[O:20])[CH2:15][CH2:14]2)[CH:6]=1.CN(C=O)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[NH:51]1[CH2:58][CH2:57][CH2:56][C@@H:52]1[C:53]([NH2:55])=[O:54]>O.C(N(CC)CC)C>[CH3:1][C:2]1[CH:3]=[N:4][N:5... | 2 |
ClP(C1=CC=CC=C1)C1=CC=CC=C1.BrC1=C(C=CC=C1)CC1=C(C=CC=C1)Br>O.C(C)OCC.ClCCl.C(CCC)[Li]>C1(=CC=CC=C1)P(C1=C(C=CC=C1)CC1=C(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1 | 3 |
C(C1=CC=CC=C1)Br.C(C=1C(S)=CC=CC1)(=O)OC>CC#N.C([O-])([O-])=O.[K+].[K+]>N1=CC(=CC=C1)CSC1=C(C(=O)OC)C=CC=C1 | 3 |
C([O:5][C:6]([NH:8][NH:9][C:10](=[NH:20])[C:11]1[CH:16]=[CH:15][C:14]([N+:17]([O-:19])=[O:18])=[CH:13][CH:12]=1)=O)(C)(C)C>C(#N)C>[N+:17]([C:14]1[CH:15]=[CH:16][C:11]([C:10]2[NH:9][NH:8][C:6](=[O:5])[N:20]=2)=[CH:12][CH:13]=1)([O-:19])=[O:18] | 1 |
C=1(O)C(O)=CC=CC1.ClCCN(C1=CC=CC=C1)CC>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)N(CCOC1=C(C=CC=C1)O)C1=CC=CC=C1 | 3 |
[CH2:1]([CH:3]1[CH2:7][C:6]2([CH2:12][CH2:11][N:10](C(OC(C)(C)C)=O)[CH2:9][CH2:8]2)[C:5](=[O:20])[NH:4]1)[CH3:2].CC1CC2(CCNCC2)C(=O)N1[C:33]1[CH2:34][O:35][C:36](=[O:38])[CH:37]=1>>[CH2:1]([CH:3]1[CH2:7][C:6]2([CH2:8][CH2:9][NH:10][CH2:11][CH2:12]2)[C:5](=[O:20])[N:4]1[C:33]1[CH2:34][O:35][C:36](=[O:38])[CH:37]=1)[CH3:... | 1 |
[C:1]1([CH2:7][CH:8]([NH:10][CH2:11][C:12]2[CH:17]=[CH:16][CH:15]=[CH:14][CH:13]=2)[CH3:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C(O)(=O)[C@@H](C1C=CC=CC=1)O>>[C:1]1([CH2:7][C@@H:8]([NH:10][CH2:11][C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][CH:17]=2)[CH3:9])[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1 | 1 |
BrC1=CC=C2C=CNC2=C1.C(C)(C)(C)OC(=O)N1CCC(CC1)=O>C1CCNC1.CCO[H]>C(C)(C)(C)OC(=O)N1CCC(=CC1)C1=CNC2=CC(=CC=C12)Br | 3 |
ClC1=C(C=CC=C1)CCN.NC1=NC(=CC(=N1)C1=CC=C2C(=NNC2=C1)N)S(=O)(=O)C>>NC1=NNC2=CC(=CC=C12)C1=CC(=NC(=N1)N)NCCC1=C(C=CC=C1)Cl | 5 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)Cl.NC1=C(C=NN1C)CN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CCNC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>c1ccncc1>C(C)(C)(C)OC(=O)NC(N(CCNC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)CC=1C=NN(C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C)=NC(=O)OC(C)(C)C | 3 |
BrC1=CC2=C([C@@H](CO2)N(C(OC(C)(C)C)=O)C)C=C1>Cl.O1CCOCC1>BrC1=CC2=C([C@@H](CO2)NC)C=C1 | 3 |
C(C)(C)(C)OC(NC1(CC1)C1=NC(=NO1)CC(C)O)=O>>Cl.NC1(CC1)C1=NC(=NO1)CC(C)O | 5 |
BrC1=C(C(=O)OCC)C=CC(=C1OCC(C)=NOCC)Br>O.C1CCCO1.[OH-].[Na+]>BrC1=C(C(=O)O)C=CC(=C1OCC(C)=NOCC)Br | 3 |
C1(CC1)CN1C(C2=CC(=CC=C2C2(C1=O)CCCC2)[N+](=O)[O-])=O>CO[H].[HH].[Pd]>NC1=CC=C2C3(C(N(C(C2=C1)=O)CC1CC1)=O)CCCC3 | 3 |
Cl.Cl.[NH2:3][CH2:4][CH2:5][CH2:6][CH2:7][N:8]1[CH2:17][CH2:16][C:15]2[C:10](=[CH:11][CH:12]=[CH:13][CH:14]=2)[CH2:9]1.C(N(CC)C(C)C)(C)C.[C:27]1([S:37]([Cl:40])(=[O:39])=[O:38])[C:36]2[C:31](=[CH:32][CH:33]=[CH:34][CH:35]=2)[CH:30]=[CH:29][CH:28]=1>C(Cl)Cl>[ClH:40].[CH2:9]1[C:10]2[C:15](=[CH:14][CH:13]=[CH:12][CH:11]=2... | 1 |
CC1=C(C=CC=C1)B(O)O.ClC1=NC2=CC=CC=C2C=C1CO>>CC1=C(C=CC=C1)C1=NC2=CC=CC=C2C=C1CO | 5 |
[C:1]1([C:7]([CH:9]=O)=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH3:11][C:12]1[CH:17]=[CH:16][C:15]([CH2:18][CH2:19][CH2:20][NH2:21])=[CH:14][CH:13]=1>>[CH3:11][C:12]1[CH:17]=[CH:16][C:15]([CH2:18][CH2:19][CH2:20][NH:21][CH2:9][CH:7]([OH:8])[C:1]2[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=2)=[CH:14][CH:13]=1 | 1 |
C(O)CN.COC1=CC=C(CN(C2=NC(=NC(=N2)C)C=2C(=NC=C(C=O)C2)NC=2C=NC(=CC2)OC)CC2=CC=C(C=C2)OC)C=C1>>NC1=NC(=NC(=N1)C)C=1C=C(C=NC1NC=1C=NC(=CC1)OC)CNCCO | 3 |
[N+:1]([C:4]1[CH:5]=[CH:6][C:7]([O:10][C:11]2[CH:16]=[CH:15][C:14]([CH2:17][OH:18])=[CH:13][CH:12]=2)=[N:8][CH:9]=1)([O-])=O.C(O)(=O)C.[CH3:23][S:24](Cl)(=[O:26])=[O:25]>N1C=CC=CC=1.[Zn].[O-2].[O-2].[Mn+4]>[CH:17]([C:14]1[CH:15]=[CH:16][C:11]([O:10][C:7]2[N:8]=[CH:9][C:4]([NH:1][S:24]([CH3:23])(=[O:26])=[O:25])=[CH:5][... | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]([CH3:12])[C:9](=[O:13])[N:8]([CH:14]1[CH2:19][CH2:18][N:17](C(OCC)=O)[CH2:16][CH2:15]1)[C:7]2=[O:25].[BrH:26]>>[BrH:26].[Cl:1][C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]([CH3:12])[C:9](=[O:13])[N:8]([CH:14]1[CH2:19][CH2:18][NH:17][CH2:16][CH2:15]1)[C:7]2=[O:25] | 1 |
O1C2=C(OCC1)C=C(C=C2)C=2NC=1N(C(C2)=O)N=CC1C(=O)OCC>>O1C2=C(OCC1)C=C(C=C2)C=2NC=1N(C(C2)=O)N=CC1C(=O)N1CCCC1 | 5 |
[C:1]([O:5][C:6]([N:8]1[CH2:16][C:15]2[C:10](=[CH:11][CH:12]=[C:13]([C:17](=[O:31])[NH:18][CH2:19]C3C=CC(S(CC)(=O)=O)=CN=3)[CH:14]=2)[CH:9]1[CH:32]([CH3:34])[CH3:33])=[O:7])([CH3:4])([CH3:3])[CH3:2].Cl.[CH3:36][S:37]([N:40]1[CH2:45][CH2:44][CH:43]([CH2:46][NH2:47])[CH2:42][CH2:41]1)(=[O:39])=[O:38]>>[CH:32]([C@H:9]1[C:... | 2 |
ClC1=CC=C(C=C1)N1N(C(=CC1=O)C)CC>ClN1C(CCC1=O)=O>ClC=1C(N(N(C1C)CC)C1=CC=C(C=C1)Cl)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:13]2[C:22]3[CH:21]=[C:20]4[O:23][N:24]=[C:25]([NH2:26])[C:19]4=[CH:18][C:17]=3[CH:16]=[N:15][CH:14]=2)[CH:5]=[N:6][C:7]=1[O:8][CH2:9][CH:10]([CH3:12])[CH3:11].[CH:27]1([S:30](Cl)(=[O:32])=[O:31])[CH2:29][CH2:28]1.CCCC[N+](CCCC)(CCCC)CCCC.[F-].O>CN(C1C=CN=CC=1)C.N1C=CC=CC=1.C1COCC1.C(OCC)(=O)... | 2 |
BrCC(=O)OC(C)(C)C.NC1=NC=NC=2C3=C(C(C(C12)(C)C)=NO)C=C(C=C3)OC>N(C)(C)C=O.[I-].[Na+].C(=O)([O-])[O-].[Cs+].[Cs+]>NC1=NC=NC=2C3=C(C(C(C12)(C)C)=NOCC(=O)OC(C)(C)C)C=C(C=C3)OC | 3 |
C(C)(C)NCCCN.C1(CCCC1)N1C2=C(N(C(C(C1)(F)F)=O)C)C=NC(=N2)NC2=C(C=C(C(=O)O)C=C2)OC>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.F[P-](F)(F)(F)(F)F.CN(C)C(=[N+]1N=[N+](C2=NC=CC=C21)[O-])N(C)C.OC1=CC=CC=2NN=NC21>C1(CCCC1)N1C2=C(N(C(C(C1)(F)F)=O)C)C=NC(=N2)NC2=C(C=C(C(=O)NCCCNC(C)C)C=C2)OC | 3 |
C(#N)C(CCCC(=O)OCC)C1=C(C(=CC=C1)F)F>CCO[H].[HH].[Ni]>NCC(CCCC(=O)OCC)C1=C(C(=CC=C1)F)F | 3 |
[Cl:1][C:2]1[N:10]=[CH:9][N:8]=[C:7]2[C:3]=1[N:4]=[CH:5][N:6]2[C@@H:11]1[O:23][C@H:22]([CH2:24][O:25]C(=O)C)[C@@H:17]([O:18]C(=O)C)[C@@H:12]1[O:13]C(=O)C>N.CO>[C@@H:11]1([N:6]2[CH:5]=[N:4][C:3]3[C:7]2=[N:8][CH:9]=[N:10][C:2]=3[Cl:1])[O:23][C@H:22]([CH2:24][OH:25])[C@@H:17]([OH:18])[C@@H:12]1[OH:13] | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]([C:8]2[CH:12]=[CH:11][S:10][C:9]=2[CH:13]=O)[CH:3]=1.O.[CH3:16][NH:17][CH3:18].C(O[BH-](OC(=O)C)OC(=O)C)(=O)C.[Na+]>ClCCl>[Cl:1][C:2]1[CH:7]=[CH:6][N:5]=[C:4]([C:8]2[CH:12]=[CH:11][S:10][C:9]=2[CH2:13][N:17]([CH3:18])[CH3:16])[CH:3]=1 | 1 |
[F:1][C:2]1[CH:9]=[CH:8][C:7]([I:10])=[CH:6][C:3]=1[CH:4]=[O:5].[BH4-].[Na+]>CO>[F:1][C:2]1[CH:9]=[CH:8][C:7]([I:10])=[CH:6][C:3]=1[CH2:4][OH:5] | 1 |
BrC=1C=C2C=C(NC2=CC1)C(=O)N1CCN(CC1)C>>BrC=1C=C2C(=C(NC2=CC1)C(=O)N1CCN(CC1)C)Cl | 5 |
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