smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[H-].[Na+].C1OCCOCCOCCOCCOC1.[F:18][C:19]1[C:24]([C:25]2[NH:29][CH:28]=[C:27]([CH2:30][N:31]([CH3:39])[C:32](=[O:38])[O:33][C:34]([CH3:37])([CH3:36])[CH3:35])[CH:26]=2)=[CH:23][CH:22]=[CH:21][N:20]=1.[S:40]1[CH:44]=[CH:43][N:42]=[C:41]1[S:45](Cl)(=[O:47])=[O:46]>O1CCCC1.O>[F:18][C:19]1[C:24]([C:25]2[N:29]([S:45]([C:41]... | 1 |
CN(C1=NC=C(C(=N1)C1=CC=CC=C1)C(=O)O)C.CNC[C@@H](C1=CC(=CC=C1)O)O.Cl>>OC(CN(C(=O)C=1C(=NC(=NC1)N(C)C)C1=CC=CC=C1)C)C1=CC(=CC=C1)O | 5 |
[N+](=O)([O-])C1=CC=C(C=C1)OC(NC1=CC=C(C=C1)OC(C)C)=O.FC(C(=O)O)(F)F.CON=CC=1C(=NC=NC1N1CCNCC1)N>CC#N.C(C)(C)N(C(C)C)CC>C(C)(C)OC1=CC=C(C=C1)NC(=O)N1CCN(CC1)C1=NC=NC(=C1C=NOC)N | 3 |
FC(OC1=CC=C(CCNC(OCC)=O)C=C1)(F)F>P(=O)(Cl)(Cl)Cl.O=P12OP3(=O)OP(=O)(O1)OP(=O)(O2)O3>FC(OC1=CC=C2CCNC(C2=C1)=O)(F)F | 3 |
N1(CCCCC1)CC1=CC=C(O1)C(=O)OCC>CC#N.O.CO[H].[OH-].[Na+]>N1(CCCCC1)CC1=CC=C(O1)C(=O)O | 3 |
NC1=CC=C(C=C1)N1CCCCC1.C(C)(C)(C)N1S(C(=C(C1=O)Cl)C1=CC=CC=C1)(=O)=O>>C(C)(C)(C)N1S(C(=C(C1=O)NC1=CC=C(C=C1)N1CCCCC1)C1=CC=CC=C1)(=O)=O | 5 |
[OH-:1].[K+].[Cl-].[CH2:4]([N+:11]1([CH3:17])[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12]1)[C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1>CO>[OH-:1].[CH2:4]([N+:11]1([CH3:17])[CH2:16][CH2:15][CH2:14][CH2:13][CH2:12]1)[C:5]1[CH:10]=[CH:9][CH:8]=[CH:7][CH:6]=1 | 1 |
CN1C=2C(C(=O)OC1=O)=CC=CC2.C(C)OC1=CC(C(CC1)CCCO)=O>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.CCN(CC)CC>CNC1=C(C(=O)OCCCC2C(C=C(CC2)OCC)=O)C=CC=C1 | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([N+:10]([O-:12])=[O:11])[CH:9]=1)[CH:5]=O.[CH3:13][O:14][CH:15]([O:18][CH3:19])[CH2:16][NH2:17]>>[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([N+:10]([O-:12])=[O:11])[CH:9]=1)/[CH:5]=[N:17]/[CH2:16][CH:15]([O:18][CH3:19])[O:14][CH3:13] | 2 |
CN=C=O.C1(=CC=CC=C1)CCN1C(CCC1)C=1C=C(C=CC1)O>C1CCCO1.C([O-])([O-])=O.[K+].[K+]>CNC(OC1=CC(=CC=C1)C1N(CCC1)CCC1=CC=CC=C1)=O | 3 |
[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[CH:7][C:6]([N+:12]([O-:14])=[O:13])=[C:5]2O.O=P(Cl)(Cl)[Cl:18]>>[Br:1][C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][CH:11]=1)[N:8]=[CH:7][C:6]([N+:12]([O-:14])=[O:13])=[C:5]2[Cl:18] | 1 |
C(Cl)(=O)C.[CH2:5]([OH:12])[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1.[O:13]=[CH:14][C@@H:15]([C@H:17]([C@@H:19]([C@@H:21]([CH2:23][OH:24])[OH:22])[OH:20])[OH:18])O>>[CH:9]1[CH:10]=[CH:11][C:6]([CH2:5][O:12][C@H:23]2[O:24][C@H:15]([CH2:14][OH:13])[C@@H:17]([OH:18])[C@H:19]([OH:20])[C@H:21]2[OH:22])=[CH:7][CH:8]=1 | 1 |
F[B-](F)(F)F.C[O+](C)C.C(C)(=O)N1C(C(C2=CC=C(C=C12)Cl)=C(C1=CC(=CC=C1)I)O)=O>ClCCl.C(C)(C)N(C(C)C)CC>C(C)(=O)N1C(C(C2=CC=C(C=C12)Cl)=C(C1=CC(=CC=C1)I)OC)=O | 3 |
[N+](=O)([O-])C=1C=C2C(=NNC2=CC1)C=1C=C(OC1)C=O>c1ccncc1.C(C)(=O)OC(C)=O.Cl.NO>[N+](=O)([O-])C=1C=C2C(=NNC2=CC1)C=1C=C(OC1)C#N | 3 |
[F:1][C:2]1[CH:3]=[C:4]([NH:9][C:10](=[O:12])[CH3:11])[CH:5]=[C:6]([CH3:8])[CH:7]=1.[C:13](Cl)(=[O:15])[CH3:14].[Cl-].[Al+3].[Cl-].[Cl-]>C(=S)=S>[C:13]([C:7]1[C:6]([CH3:8])=[CH:5][C:4]([NH:9][C:10](=[O:12])[CH3:11])=[CH:3][C:2]=1[F:1])(=[O:15])[CH3:14] | 1 |
CO[C:3](OC)([CH3:5])[CH3:4].[CH2:8]([O:15][CH2:16][C:17]([CH3:24])([CH3:23])[C@@H:18]([OH:22])[CH2:19][CH2:20][OH:21])[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1>C(Cl)Cl.C(=O)(O)[O-].[Na+].C12(CS(O)(=O)=O)C(C)(C)C(CC1)CC2=O>[CH3:23][C:17]([C@@H:18]1[CH2:19][CH2:20][O:21][C:3]([CH3:5])([CH3:4])[O:22]1)([CH3:24])[CH2:1... | 2 |
[C:1]([NH:20][C:21]1[S:22][CH:23]=[C:24](/[C:26](=[N:52]/[O:53][CH3:54])/[C:27]([NH:29][C@@H:30]2[C:50](=[O:51])[N:32]3[C:33]([C:38]([O:40][CH2:41][C:42]4[CH:47]=[CH:46][C:45]([O:48][CH3:49])=[CH:44][CH:43]=4)=[O:39])=[C:34]([OH:37])[CH2:35][S:36][C@H:31]23)=[O:28])[N:25]=1)([C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]... | 1 |
C([O:5][C:6]([C:8]1([O:11][C:12]2[C:17]([NH:18][CH:19]3[CH2:24][CH2:23][N:22](C(OC(C)(C)C)=O)[CH2:21][CH2:20]3)=[CH:16][C:15]([Cl:32])=[CH:14][N:13]=2)[CH2:10][CH2:9]1)=O)(C)(C)C.[F:33][C:34]([F:39])([F:38])[C:35]([OH:37])=[O:36]>>[F:33][C:34]([F:39])([F:38])[C:35]([OH:37])=[O:36].[Cl:32][C:15]1[CH:14]=[N:13][C:12]2[O:... | 1 |
ClC=1C=C(C=C(C1)Cl)S(=O)(=O)Cl.Cl.C1(NCCC12CCNCC2)=O>ClCCl.CCN(CC)CC>ClC=1C=C(C=C(C1)Cl)S(=O)(=O)N1CCC2(CCNC2=O)CC1 | 3 |
C(CCCC)O.BrC=1C=C(C=C(C1)C)NC1=NC=CC(=N1)C(F)(F)F>[Cu]I.[I-].[Na+].CNCCNC>IC=1C=C(C=C(C1)C)NC1=NC=CC(=N1)C(F)(F)F | 3 |
C(C)(C)(C)OC(CCN)=O.COC1=C(C2=CC=CC=C2C=C1)C=O>>C(C)(C)(C)OC(CCNCC1=C(C=CC2=CC=CC=C12)OC)=O | 5 |
C(C)OC(=O)C1=CC(=C(NC(CC2=CC(=C(C=C2F)C2=CC=CC(=N2)OCC=2C=C3CN(CC3=CC2)C(=O)OC)F)=O)C(=C1)NC[C@H]1OCC1)F>C(C)(=O)O.ClCCCl.C(O)([O-])=O.[Na+]>FC1=C(C=C(C(=C1)C1=NC(=CC=C1)OCC=1C=C2CN(CC2=CC1)C(=O)OC)F)CC=1N(C2=C(N1)C(=CC(=C2)C(=O)OCC)F)C[C@H]2OCC2 | 3 |
COP(OC)(=O)C(C(C)=O)=[N+]=[N-].C1(=CC=CC=C1)S(=O)(=O)N1C(=CC=2C1=NC=CC2)C=O>>C(#C)C1=CC=2C(=NC=CC2)N1S(=O)(=O)C1=CC=CC=C1 | 5 |
N1C(=NC2=C1C=CC=C2)C(C=2C=C(C=CC2)C#CCN2C(C1=CC=CC=C1C2=O)=O)OC2CCN(CC2)C>>N1C(=NC2=C1C=CC=C2)C(C=2C=C(C=CC2)C#CCN)OC2CCN(CC2)C | 5 |
ClC1=C(C(=NC=N1)N)N.ClC=1C=NC2=CC=C(C=C2C1)CC(=O)O>ClCCl.P(=O)(Cl)(Cl)Cl.[Cl-].[NH4+]>ClC=1C=NC2=CC=C(C=C2C1)CC1=NC2=NC=NC(=C2N1)Cl | 3 |
C[O:2][C:3]1[C:8]([CH2:9][N:10]2[CH2:15][CH2:14][CH:13]([CH2:16][CH2:17][C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=3[CH3:24])[CH2:12][CH2:11]2)=[CH:7][CH:6]=[CH:5][N:4]=1.C(OCC)(=O)C.Cl>C(O)C>[O:2]=[C:3]1[C:8]([CH2:9][N:10]2[CH2:11][CH2:12][CH:13]([CH2:16][CH2:17][C:18]3[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=3[CH3:24])[... | 1 |
FC(C1=CC=2C(=NC=CC2B(O)O)N1S(=O)(=O)C1=CC=CC=C1)F.ClC1=CC=C(C=N1)S(=O)(=O)NC1CCN(CC1)C(=O)OC(C)(C)C>C(O)([O-])=O.[Na+].CC(C)O.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]>FC(C1=CC=2C(=NC=CC2C2=CC=C(C=N2)S(=O)(=O)NC2CCN(CC2)C(=O)OC(C)(C)C)N1S(=O)(=O)C1=CC=CC=C1)F | 3 |
C1(=CC=CC=C1)C(C)S(=O)(=O)N.FC=1C=C(C(=C(C1)C1=CC(=NC=C1)C#N)N=C=O)C(C)C>C1CCCO1.CC(C)(C)[O-].[Na+]>C(#N)C1=NC=CC(=C1)C1=C(C(=CC(=C1)F)C(C)C)NC(=O)NS(=O)(=O)C(C)C1=CC=CC=C1 | 3 |
[Cl:1][C:2]1[C:3]([O:15]C)=[CH:4][C:5]2[CH:9]=[C:8]([CH:10]([CH3:12])[CH3:11])[S:7][C:6]=2[C:13]=1[Cl:14].Cl.N1C=CC=CC=1>>[Cl:1][C:2]1[C:3]([OH:15])=[CH:4][C:5]2[CH:9]=[C:8]([CH:10]([CH3:11])[CH3:12])[S:7][C:6]=2[C:13]=1[Cl:14] | 1 |
Cl[C:2]1[CH:7]=[CH:6][N:5]=[C:4]2[NH:8][C:9]([C:11]3[CH:16]=[CH:15][C:14]([N:17]4[CH2:22][CH2:21][O:20][CH2:19][CH2:18]4)=[CH:13][CH:12]=3)=[N:10][C:3]=12.[C:23]([C:25]1[CH:43]=[C:42](B2OC(C)(C)C(C)(C)O2)[CH:41]=[CH:40][C:26]=1[O:27][C@@H:28]1[CH2:32][CH2:31][N:30]([C:33]([O:35][C:36]([CH3:39])([CH3:38])[CH3:37])=[O:34... | 2 |
[BH4-].[Na+].[C:3]1(=[O:15])[C:6]2=[C:7]3[C:12](=[CH:13][CH:14]=[C:5]2[CH2:4]1)[CH:11]=[CH:10][CH:9]=[CH:8]3>CO>[CH:3]1([OH:15])[C:6]2=[C:7]3[C:12](=[CH:13][CH:14]=[C:5]2[CH2:4]1)[CH:11]=[CH:10][CH:9]=[CH:8]3 | 1 |
[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([CH2:9][CH2:10][C:11](Cl)=[O:12])=[CH:5][CH:4]=1.[C:14]([O:20][CH2:21][CH3:22])(=[O:19])[CH2:15]C(C)=O.[Na].O>CCOCC>[CH3:1][O:2][C:3]1[CH:8]=[CH:7][C:6]([CH2:9][CH2:10][C:11](=[O:12])[CH2:15][C:14]([O:20][CH2:21][CH3:22])=[O:19])=[CH:5][CH:4]=1 | 1 |
C(C1=CC=CC=C1)OC=1C=C(C=CC1)C=1N=C(C2=C(N1)C=CN2)N2CCOCC2>>N1(CCOCC1)C=1C2=C(N=C(N1)C=1C=C(C=CC1)O)C=CN2 | 5 |
C(C)(C)(C)CC(=O)Cl.FC(C(=O)O)(F)F.C1C(C12CCCCN2)CNC(=O)C2=CC=1C=NC=CC1N2>ClCCl.CCN(CC)CC>CC(CC(=O)N1CCCCC12C(C2)CNC(=O)C2=CC=1C=NC=CC1N2)(C)C | 3 |
[NH2:1][CH:2]1[CH2:7][CH2:6][CH:5]([OH:8])[CH2:4][CH2:3]1.Cl[C:10]([O:12][CH2:13][C:14]1[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1)=[O:11].[OH-].[Na+]>C1COCC1.O>[OH:8][CH:5]1[CH2:6][CH2:7][CH:2]([NH:1][C:10](=[O:11])[O:12][CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[CH2:3][CH2:4]1 | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH:23]=[CH:24][C:25]=1[Cl:26])[O:5][C:6]1[CH:11]=[CH:10][C:9]([NH:12][C:13]([N:15]([CH2:17][CH:18](OC)OC)[CH3:16])=[O:14])=[CH:8][CH:7]=1.Cl>O>[CH3:16][N:15]1[CH:17]=[CH:18][N:12]([C:9]2[CH:8]=[CH:7][C:6]([O:5][C:4]3[CH:23]=[CH:24][C:25]([Cl:26])=[C:2]([Cl:1])[CH:3]=3)=[CH:11][CH:10]=2)[C:13]1... | 1 |
C(OC)(OC)OC.CC1(OC(=O)CC(=O)O1)C.BrC=1C=C(N)C=CC1S(=O)(=O)C>>BrC=1C=C(C=CC1S(=O)(=O)C)NC=C1C(OC(OC1=O)(C)C)=O | 3 |
[NH2:1][C:2]1[S:3][CH:4]=[CH:5][N:6]=1.[Cl:7][C:8]1[CH:9]=[C:10]([C@H:15]2[CH2:19][CH2:18][N:17]([C@H:20]3[CH2:24][CH2:23][N:22]([C:25]4[CH:30]=[CH:29][C:28]([S:31](Cl)(=[O:33])=[O:32])=[CH:27][CH:26]=4)[C:21]3=[O:35])[CH2:16]2)[CH:11]=[C:12]([Cl:14])[CH:13]=1>N1C=CC=CC=1.CS(C)=O>[Cl:14][C:12]1[CH:11]=[C:10]([C@H:15]2[... | 1 |
[O:1]=[C:2]1[CH2:6][NH:5][C@H:4]([C:7]([OH:9])=[O:8])[CH2:3]1.CC1(C)O[C@]2(OC[C@@H]3OC(C)(C)O[C@@H]3C2=O)CO1>>[OH:1][C@@H:2]1[CH2:6][NH:5][C@H:4]([C:7]([OH:9])=[O:8])[CH2:3]1 | 1 |
Cl[C:2]([O:4][CH2:5]Cl)=[O:3].[CH2:7]([OH:9])[CH3:8].N1C=CC=CC=1.[I-].[Na+].[C:18]([OH:21])(=[S:20])[CH3:19]>C(#N)C>[C:2](=[O:3])([O:4][CH2:5][S:20][C:18](=[O:21])[CH3:19])[O:9][CH2:7][CH3:8] | 2 |
BrC1=CC(=C(C=C1)N1C=NNC1=O)F>>BrC1=CC(=C(C=C1)N1C=NN(C1=O)CCN1CCCC1)F | 5 |
C1(C)C=CC=CC=1.C([N:15]([C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=1[CH2:30][C:31]([OH:33])=[O:32])[C:16]1[C:21]([Cl:22])=[CH:20][CH:19]=[CH:18][C:17]=1[Cl:23])C1C=CC=CC=1>ClC1C=CC=CC=1Cl>[Cl:22][C:21]1[CH:20]=[CH:19][CH:18]=[C:17]([Cl:23])[C:16]=1[NH:15][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=1[CH2:30][C:31]([OH:... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:11]=[CH:12][C:13]=1[O:14][CH2:15][CH2:16][NH:17][CH2:18][CH3:19])[C:6]([O:8][CH2:9][CH3:10])=[O:7].[CH3:20][O:21][C:22]1[CH:23]=[C:24]([CH2:39][C:40](O)=[O:41])[CH:25]=[CH:26][C:27]=1[NH:28][C:29]([NH:31][C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][C:33]=1[CH3:38])=[O:30].CCN(CC)CC>CN(C=O)C.... | 1 |
OC1CCN(CC1)C>CC#N.ClC(=O)OC(Cl)(Cl)Cl>Cl.C(OC1CCN(CC1)C)(=O)Cl | 3 |
[NH:1]1[CH:5]=[N:4][CH:3]=[N:2]1.[Na].I[C:8]1[CH:9]=[C:10]([CH:14]2[O:18][N:17]=[C:16]([C:19]3[N:20]=[C:21]([CH:24]4[CH2:29][CH2:28][N:27]([C:30](=[O:42])[CH2:31][N:32]5[C:36]([CH3:37])=[CH:35][C:34]([C:38]([F:41])([F:40])[F:39])=[N:33]5)[CH2:26][CH2:25]4)[S:22][CH:23]=3)[CH2:15]2)[CH:11]=[CH:12][CH:13]=1.O=C1O[C@H]([C... | 2 |
[C:1]([C:5]1[CH:9]=[C:8]([NH:10][C:11]([NH:13][C:14]2[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[C:17]([O:24][C:25]3[CH:30]=[CH:29][N:28]=[C:27](Cl)[N:26]=3)=[CH:16][CH:15]=2)=[O:12])[N:7]([C:32]2[CH:37]=[CH:36][CH:35]=[C:34]([CH2:38][P:39]([CH3:42])([CH3:41])=[O:40])[CH:33]=2)[N:6]=1)([CH3:4])([CH3:3])[CH3:2].[NH2... | 2 |
BrC1=CC(=C(C=C1)CC(C)(O)C)F>N(C)(C)C=O.CO[H].[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.C=1C=CC(=CC1)P(CCCP(C=2C=CC=CC2)C=3C=CC=CC3)C=4C=CC=CC4>FC=1C=C(C(=O)OC)C=CC1CC(C)(C)O | 3 |
COCOC.BrC1=NC=C(C(=C1)Br)[N+](=O)[O-]>>BrC1=NC=C(C(=C1)C=C)[N+](=O)[O-] | 5 |
Cl.[Cl:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2([OH:29])[CH2:14][CH2:13][N:12]([C:15](=[O:28])[C@H:16]([NH:20]C(=O)OC(C)(C)C)[CH:17]([CH3:19])[CH3:18])[CH2:11][CH2:10]2)=[CH:5][CH:4]=1>O1CCOCC1>[ClH:2].[NH2:20][C@H:16]([CH:17]([CH3:19])[CH3:18])[C:15]([N:12]1[CH2:11][CH2:10][C:9]([C:6]2[CH:5]=[CH:4][C:3]([Cl:2])=[CH:8][CH:7]=... | 1 |
FC=1C=C2C=C(NC2=C(C1)[N+](=O)[O-])C(=O)OCC>>FC=1C=C2C=C(NC2=C(C1)[N+](=O)[O-])C(=O)O | 5 |
C1(O[C:8](=[O:33])[CH2:9][C@H:10]([O:22][C:23](=[O:32])[CH:24](Br)[CH2:25][CH2:26][CH2:27][CH2:28][CH2:29][CH3:30])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH2:18][CH2:19][CH2:20][CH3:21])C=CC=CC=1.Cl[Si](C)(C)C>[Zn].CCOCC>[CH2:25]([C:24]1[C:23](=[O:32])[O:22][C@H:10]([CH2:11][CH2:12][CH2:13][CH2:14][CH... | 1 |
B(F)(F)F.[CH3:5][CH2:6][O:7][CH2:8][CH3:9].NC1[CH:12]=[CH:13][C:14]([Br:17])=[N:15]C=1.N(OC(C)(C)C)=[O:19].C(Cl)Cl>COCCOC.CCCCC>[C:6]([O:7][C:8]1[CH:12]=[CH:13][C:14]([Br:17])=[N:15][CH:9]=1)(=[O:19])[CH3:5] | 1 |
C([N-]C(C)C)(C)C.[Li+].[C:9]1([CH2:15][C:16]([OH:18])=[O:17])[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1.[C:19]1(=[O:24])[CH2:23][CH2:22][CH2:21][CH2:20]1.CCOC(C)=O>C1COCC1.CCCCCC.CCOC(C)=O.O>[OH:24][C:19]1([CH:15]([C:9]2[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=2)[C:16]([OH:18])=[O:17])[CH2:23][CH2:22][CH2:21][CH2:20]1 | 1 |
[NH2:1][C:2]1[N:7]=[C:6]([C:8]2[O:9][C:10](Br)=[CH:11][CH:12]=2)[C:5]([C:14]#[N:15])=[C:4]([S:16][CH3:17])[N:3]=1.C1([As](C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.C(N(CC)CC)C.[CH2:44]([OH:46])[CH3:45].CN([CH:50]=[O:51])C>C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd]>[CH2:44]([O:46][C:50]... | 1 |
C(O)(C(F)(F)F)=O.[CH3:8][C@@H:9]1[CH2:26][CH2:25][CH2:24][C@H:23]([NH:27]C(=O)OC(C)(C)C)[C:22]2[CH:35]=[C:18]([CH:19]=[N:20][CH:21]=2)[C:17]2[CH:16]=[CH:15][N:14]=[CH:13][C:12]=2[NH:11][C:10]1=[O:36]>C(Cl)Cl>[NH2:27][C@@H:23]1[C:22]2[CH:35]=[C:18]([CH:19]=[N:20][CH:21]=2)[C:17]2[CH:16]=[CH:15][N:14]=[CH:13][C:12]=2[NH:... | 2 |
NCC=1C(NC(=CC1C)C)=O.BrC1=C(C(=O)O)C=C(C=C1N(C1CCOCC1)CC)Cl>N(C)(C)C=O.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>BrC1=C(C(=O)NCC=2C(NC(=CC2C)C)=O)C=C(C=C1N(C1CCOCC1)CC)Cl | 3 |
[Si]([O:8][C:9]1[CH:14]=[CH:13][C:12]([C@@H:15]2[C@@H:18]([CH2:19][CH2:20][C@@H:21]([C:23]3[CH:28]=[CH:27][C:26]([F:29])=[CH:25][CH:24]=3)[OH:22])[C:17](=[O:30])[N:16]2[C:31]2[CH:36]=[CH:35][C:34]([C:37]#[C:38][CH2:39][NH:40][S:41]([CH3:44])(=[O:43])=[O:42])=[CH:33][CH:32]=2)=[CH:11][CH:10]=1)(C(C)(C)C)(C)C.Cl>C1COCC1>... | 1 |
N1(CCC1)C(=O)C=1C=CC(=NC1)Cl.OC=1C=C(C(=O)NC2=NC(=NS2)C)C=C(C1)O[C@H](CO)C>CC#N.C([O-])([O-])=O.[K+].[K+]>N1(CCC1)C(=O)C=1C=CC(=NC1)OC=1C=C(C(=O)NC2=NC(=NS2)C)C=C(C1)O[C@H](CO)C | 3 |
C(CCC)[Sn](C1=NC=CC=N1)(CCCC)CCCC.FC=1C(=C(C(=O)N2[C@@H]([C@@H](CCC2)C)CN2C(C3=CC=CC=C3C2=O)=O)C=CC1)I>>FC=1C(=C(C(=O)N2[C@@H]([C@@H](CCC2)C)CN2C(C3=CC=CC=C3C2=O)=O)C=CC1)C1=NC=CC=N1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([C@@H:8]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=2)[O:9][CH:10]2[CH2:15][CH2:14][N:13]([CH2:16][CH2:17][CH2:18][C:19]([O:21]CC)=[O:20])[CH2:12][CH2:11]2)=[CH:4][CH:3]=1.[OH-].[Na+].Cl>C(O)C>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([C@@H:8]([C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=2)[O:9][CH:... | 1 |
N[C@@H]1CC[C@H](CC1)CNC1=NC(=NC=C1[N+](=O)[O-])NCC1=C(C=CC=C1)OC(F)(F)F.O1C(C1(C)C)O>>CC(CN[C@@H]1CC[C@H](CC1)CNC1=NC(=NC=C1[N+](=O)[O-])NCC1=C(C=CC=C1)OC(F)(F)F)(C)O | 5 |
[C:1](N[C@H](C(O)=O)CCCC)([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2].[OH2:17].O[N:19]1[C:23]2[CH:24]=[CH:25][CH:26]=[CH:27][C:22]=2[N:21]=N1.ClCCl>C(Cl)CCl>[C:1]([NH:19][C:23](=[O:17])[C@H:22]([CH2:27][CH2:26][CH2:25][CH3:24])[NH2:21])([O:3][C:4]([CH3:7])([CH3:6])[CH3:5])=[O:2] | 2 |
[Si:1](Cl)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].[SiH3]Cl.[Cl:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][OH:18].N1C=CN=C1>C1CCCCC1>[Si:1]([O:18][CH2:17][CH2:16][CH2:15][CH2:14][CH2:13][CH2:12][Cl:11])([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2] | 1 |
CC1=CC=C(C=C1)S.[2H]C(N(S(=O)(=O)C1=C(C=C(C=C1)[N+](=O)[O-])NC(=N)N)CC(=O)O[C@H](C)[C@H](CCCC=C)C)([2H])[2H]>CC#N.C1CCCO1.C(=O)([O-])[O-].[Cs+].[Cs+]>[2H]C([2H])([2H])N(C(=N)N)CC(=O)OC[C@H]([C@@H](CCC=C)C)C | 3 |
O[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)N1CCOCC1>>N(=[N+]=[N-])[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)N1CCOCC1 | 5 |
CC=1C=C(C=CC1C)CN1C(=NC2=C1C=C(C=C2C(=O)OC)N2CCOCC2)C>>CC=1C=C(C=CC1C)CN1C(=NC2=C1C=C(C=C2C(=O)O)N2CCOCC2)C | 5 |
O[Li].O.[C:4]([O:8][C:9]([NH:11][CH2:12][C:13]1[CH:18]=[CH:17][C:16]([NH:19][C:20]2[N:25]=[C:24]([CH2:26][CH2:27][C:28]3[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=3[CH2:34][C:35]([O:37]C)=[O:36])[C:23]([C:39]([F:42])([F:41])[F:40])=[CH:22][N:21]=2)=[CH:15][CH:14]=1)=[O:10])([CH3:7])([CH3:6])[CH3:5]>CO.O.C1COCC1>[C:4]([O:8][C... | 1 |
NC1CCN(CC1)C(=O)OC(C)(C)C.N1(CCCCC1)CCCNC1=CC(=NC2=CC=NC=C12)C1=CC=C(C(=O)O)C=C1>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>N1(CCCCC1)CCCNC1=CC(=NC2=CC=NC=C12)C1=CC=C(C(=O)NC2CCNCC2)C=C1 | 3 |
[H-].[Na+].[CH2:3]([C:5]1[C:13]2[C:8](=[N:9][CH:10]=[C:11]([F:14])[CH:12]=2)[NH:7][CH:6]=1)[CH3:4].C[N:16](C=O)C>>[CH2:3]([C:5]1[C:13]2[C:8](=[N:9][CH:10]=[C:11]([F:14])[CH:12]=2)[N:7]([NH2:16])[CH:6]=1)[CH3:4] | 1 |
[CH:1]1[CH:2]=[CH:3][N:4]2[CH2:10][C:9]3[CH:11]=[CH:12][CH:13]=[CH:14][C:8]=3[N:7]([C:15]([C:17]3[CH:25]=[CH:24][C:20]([C:21]([NH2:23])=[O:22])=[CH:19][CH:18]=3)=[O:16])[CH2:6][C:5]=12.CO[CH:28](OC)[N:29]([CH3:31])[CH3:30]>ClCCl>[CH3:28][N:29]([CH:31]=[N:23][C:21](=[O:22])[C:20]1[CH:19]=[CH:18][C:17]([C:15]([N:7]2[C:8]... | 1 |
BrCC(=O)C1=CC(=CC=C1)[N+](=O)[O-].O1CCC(CC1)C(N)=S>CCO[H]>[N+](=O)([O-])C=1C=C(C=CC1)C=1N=C(SC1)C1CCOCC1 | 3 |
C1OC23[C@]4(C)[C@@H](CC2(OCCO3)OC1)[C@@H]1CC(C3CCCC[C@]3(C)[C@H]1CC4)=C>O.CC(=O)C.C1(=CC=C(C=C1)S(=O)(=O)O)C>C=C1C[C@H]2[C@@H]3CCC([C@@]3(C)CC[C@@H]2[C@]2(CCC(CC12)=O)C)=O | 3 |
BrC1=C(C(=O)O)C=CC(=C1OC(F)F)Br>N(C)(C)C=O.ClCCl.C(C(=O)Cl)(=O)Cl>BrC1=C(C(=O)N)C=CC(=C1OC(F)F)Br | 3 |
FC1=C(C=CC=C1)C1=CC2=C(N=NC(=C2)CCCCN2N=NC(=C2)C(=O)O)N1>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>FC1=C(C=CC=C1)C1=CC2=C(N=NC(=C2)CCCCN2N=NC(=C2)C(=O)NCC2=NC=CC=C2)N1 | 3 |
C(C)(C)(C)OC(N[C@@H](C)C(NC1(CC1)C1=NC=CC=C1)=O)=O>>Cl.Cl.N[C@H](C(=O)NC1(CC1)C1=NC=CC=C1)C | 5 |
[N:1]([CH2:4][C@@H:5]([NH:12][C:13]([C:15]1[CH:16]=[C:17]2[C:22](=[CH:23][CH:24]=1)[N:21]=[C:20]([NH:25][C:26]([C:28]1[C:29]([C:34]3[CH:39]=[CH:38][C:37]([C:40]([F:43])([F:42])[F:41])=[CH:36][CH:35]=3)=[CH:30][CH:31]=[CH:32][CH:33]=1)=[O:27])[CH:19]=[CH:18]2)=[O:14])[C:6]1[CH:11]=[CH:10][CH:9]=[CH:8][CH:7]=1)=[N+]=[N-]... | 1 |
CC1=CCC2C(C1)C2(C)C>O.BrN1C(CCC1=O)=O.O1CCOCC1.C(=O)([O-])[O-].[Ca+2]>Br[C@H]1[C@@](C[C@@H]2C([C@@H]2C1)(C)C)(O)C | 3 |
[Br:1][C:2]1[N:3]=[C:4]([N:8]([CH2:18][C:19]2[CH:24]=[C:23](OCC)[CH:22]=[C:21](OC(C)C)[C:20]=2[F:32])[C:9]2[CH:17]=[CH:16][C:12]([C:13](N)=[NH:14])=[CH:11][CH:10]=2)[N:5]([CH3:7])[CH:6]=1.[CH2:33](C1C=CC(F)=C(C=1)C=CC1C=CC(C#N)=CC=1)[CH3:34].BrC1N=CN(C)C=1>>[Br:1][C:2]1[N:3]=[C:4]([N:8]([CH2:18][C:19]2[CH:24]=[C:23]([C... | 1 |
Br[C:2]1[C:11]2[C:6](=[CH:7][C:8]([C:12]3[CH:17]=[CH:16][CH:15]=[C:14]([OH:18])[CH:13]=3)=[CH:9][CH:10]=2)[CH:5]=[CH:4][C:3]=1[OH:19].[CH3:20][O:21][C:22]1[N:27]=[CH:26][C:25](OB(O)O)=[CH:24][CH:23]=1>>[OH:19][C:3]1[CH:2]=[C:11]([C:6]2[CH:5]=[C:17]3[C:12](=[CH:8][CH:7]=2)[C:13]([C:25]2[CH:26]=[N:27][C:22]([O:21][CH3:20... | 1 |
C(C)(C)(C)OC(CC1=CC=CC=2N=C(NC21)SCC2=C(C=CC=C2)C(=O)OC)=O>>COC(=O)C1=C(C=CC=C1)CSC=1NC2=C(N1)C=CC=C2CC(=O)O | 5 |
CC1(OB(OC1(C)C)C1=CN=C(O1)[Si](C(C)C)(C(C)C)C(C)C)C.BrC=1C=2N(C=C(C1)C(F)(F)F)C(=CN2)C(=O)OCC>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>O1C=NC=C1C=1C=2N(C=C(C1)C(F)(F)F)C(=CN2)C(=O)OCC | 3 |
N1=C(C=CC=C1)NC(OC1=CC=CC=C1)=O.C(C)(C)(C)C1=NN(C(=C1)CN)C1=CC(=CC=C1)Cl>CC#N.C1(=CC=NC=C1)N(C)C>C(C)(C)(C)C1=NN(C(=C1)CNC(=O)NC1=NC=CC=C1)C1=CC(=CC=C1)Cl | 3 |
[N:1]1([CH2:6][C:7]23[CH2:16][CH:11]4[CH2:12][CH:13]([CH2:15][C:9]([SH:17])([CH2:10]4)[CH2:8]2)[CH2:14]3)[CH:5]=[CH:4][CH:3]=[N:2]1.[CH3:18][O-].[Na+].IC>CO>[CH3:18][S:17][C:9]12[CH2:10][CH:11]3[CH2:12][CH:13]([CH2:14][C:7]([CH2:6][N:1]4[CH:5]=[CH:4][CH:3]=[N:2]4)([CH2:16]3)[CH2:8]1)[CH2:15]2 | 1 |
C([O:5][C:6](=[O:16])[CH2:7][O:8][C:9]1[N:10]=[N:11][C:12]([Br:15])=[CH:13][CH:14]=1)(C)(C)C.C(O)(C(F)(F)F)=O>>[Br:15][C:12]1[N:11]=[N:10][C:9]([O:8][CH2:7][C:6]([OH:16])=[O:5])=[CH:14][CH:13]=1 | 1 |
OC1=CC=C(C(=O)O)C=C1.C(CC)OCCCl>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(CC)OCCOC1=CC=C(C(=O)O)C=C1 | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[CH2:9][CH2:10][CH2:11][O:12][C:13]1[C:14]2[N:15]([CH:19]=[C:20]([CH3:22])[N:21]=2)[CH:16]=[CH:17][CH:18]=1.[Cl:23]N1C(=O)CCC1=O>C(O)C>[ClH:1].[Cl:23][C:19]1[N:15]2[CH:16]=[CH:17][CH:18]=[C:13]([O:12][CH2:11][CH2:10][CH2:9][C:3]3[CH:4]=[CH:5][C:6]([Cl:8])=[CH:7][C:2]=... | 2 |
CI.C(CCCCCCCCC)C=1C=C2C=CC(=CC2=CC1)O>C1CCCO1.[H-].[Na+]>C(CCCCCCCCC)C=1C=C2C=CC(=CC2=CC1)OC | 3 |
BrC(C(=O)OCC)(F)F.C1(CC1)C=1C=CC(=NC1)I>CS(=O)C.[Cu]>C1(CC1)C=1C=CC(=NC1)C(C(=O)OCC)(F)F | 3 |
CN1C(C2=C(C(=C1)B1OC(C(O1)(C)C)(C)C)C=CN2S(=O)(=O)C2=CC=C(C)C=C2)=O.BrC1=CC(=CC=2N(C(C(OC21)C(C)C)=O)C)C#N>>C(C)(C)C1OC2=C(N(C1=O)C)C=C(C=C2C=2C1=C(C(N(C2)C)=O)N(C=C1)S(=O)(=O)C1=CC=C(C=C1)C)C#N | 5 |
[CH2:1]([O:3][C:4](=[O:20])[CH:5]([N:7]1[C:12]2[CH:13]=[C:14]([Br:18])[C:15]([F:17])=[CH:16][C:11]=2[O:10][CH2:9][C:8]1=O)[CH3:6])[CH3:2].COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:30])=CC=1>C1(C)C=CC=CC=1>[CH2:1]([O:3][C:4](=[O:20])[CH:5]([N:7]1[C:12]2[CH:13]=[C:14]([Br:18])[C:15]([F:17])=[CH:16][C:11]=2[O:10][CH2:9][C... | 1 |
C(C1=CC=CC=C1)OC(=O)N1C[C@H](NC(C1)=O)CN1C(C2=CC=CC=C2C1=O)=O>CCO[H].N.O.NN>NC[C@@H]1CN(CC(N1)=O)C(=O)OCC1=CC=CC=C1 | 3 |
[C:1]1([CH3:23])[CH:6]=[CH:5][CH:4]=[C:3]([CH2:7][C:8]([N:10]2[C@H:14]3[C:15]4[CH:16]=[CH:17][CH:18]=[CH:19][C:20]=4[CH2:21][C@H:13]3[O:12][C:11]2=[O:22])=[O:9])[CH:2]=1.C[Si](C)(C)N[Si](C)(C)C.[Na].[Cl:34][C:35]1[CH:36]=[C:37]([C:42]2[N:46]([C:47]3[CH:52]=[CH:51][C:50]([O:53][CH3:54])=[CH:49][CH:48]=3)[N:45]=[C:44]([C... | 1 |
ClC1=C(C=C(C(=C1)Cl)OC)NC1=C2C(=NC=C1C#N)C=C(S2)C2=CSC(=C2)C2OCCO2>>ClC1=C(C=C(C(=C1)Cl)OC)NC1=C2C(=NC=C1C#N)C=C(S2)C2=CSC(=C2)C=O | 5 |
COC(=O)C=1C=C(C=CC1)OC(=O)N1[C@@H](C[C@@H](C1)N(C1=NC=C(C=N1)C=1C=NN(C1)C)CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)CC>Cl.O1CCOCC1>C(=O)(O)C=1C=C(C=CC1)OC(=O)N1[C@@H](C[C@@H](C1)N(C1=NC=C(C=N1)C=1C=NN(C1)C)CC1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)CC | 3 |
[CH2:1]([N:8]1[C:16]2[C:11](=[CH:12][C:13]([C:17]3[CH:22]=[CH:21][C:20]([OH:23])=[CH:19][CH:18]=3)=[CH:14][CH:15]=2)[C:10]([CH2:24][C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)=[C:9]1[CH3:31])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C([O-])([O-])=O.[K+].[K+].Br[CH2:39][C:40]#[N:41]>CC(C)=O>[CH2:1]([N:8]1[C:16]2[C:11]... | 1 |
BrC1=CC(=C(C=C1)OC1=CC(=CC=C1)Cl)OC>>ClC=1C=C(OC2=C(C=C(C=C2)B2OC(C(O2)(C)C)(C)C)OC)C=CC1 | 5 |
Br[C:2]1[CH:3]=[C:4]([CH:9]=[C:10]([C:12](=[O:18])[N:13]([CH3:17])[CH2:14][CH2:15][CH3:16])[CH:11]=1)[C:5]([O:7][CH3:8])=[O:6].[CH:19]([O:21]CCCC)=[CH2:20].C1C=CC(P(C2C=CC=CC=2)CCCP(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C(=O)([O-])[O-].[K+].[K+].Cl>CN(C=O)C.O.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[C:19]([C:2]1[CH:3]=[C:4]([CH:9]=[C... | 1 |
BrCC(=O)OC(C)(C)C.C[C@H]1N(CCC1)CCC1=CC=C(C=C1)C1=CC=C(C=C1)CCO>C(Cl)(Cl)(Cl)[H].C([O-])([O-])=O.[Na+].[Na+]>C[C@H]1N(CCC1)CCC1=CC=C(C=C1)C1=CC=C(C=C1)CCOCC(=O)O | 3 |
C(Cl)(=O)C(Cl)=O.[CH2:7]([O:14][C:15]1[CH:20]=[CH:19][C:18]([C:21]2[CH:26]=[CH:25][C:24]([C:27](O)=[O:28])=[CH:23][CH:22]=2)=[CH:17][CH:16]=1)[C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1>CN(C)C=O.ClCCl>[CH2:7]([O:14][C:15]1[CH:20]=[CH:19][C:18]([C:21]2[CH:22]=[CH:23][C:24]([CH:27]=[O:28])=[CH:25][CH:26]=2)=[CH:17][CH:1... | 1 |
C(C1=CC=CC=C1)OC(=O)N1CCC(CC1)CNC1=NC=C(C=N1)F>CO[H].[HH].[Pd]>FC=1C=NC(=NC1)NCC1CCNCC1 | 3 |
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