smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C1=CC=CC=C1)Br.CO[C@@H]1C[C@H]([C@@H]([C@H](O1)C)O)O>C1(=CC=CC=C1)C.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(CCC)[Sn](CCCC)=O>CO[C@@H]1C[C@H]([C@@H]([C@H](O1)C)O)OCC1=CC=CC=C1 | 3 |
C(C1=CC=CC=C1)N1C[C@@H](CC1)NC(=O)C1=CN(C2=NC=C(N=C21)Br)COCC[Si](C)(C)C.FC1=CC=C2C(=NN(C2=C1)C)[Sn](CCCC)(CCCC)CCCC>>C(C1=CC=CC=C1)N1C[C@@H](CC1)NC(=O)C1=CN(C2=NC=C(N=C21)C2=NN(C1=CC(=CC=C21)F)C)COCC[Si](C)(C)C | 5 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5]([NH:11][C:12](=[O:31])[C:13]2[CH:18]=[CH:17][CH:16]=[C:15]([S:19]([N:22]([C:24]3[CH:29]=[CH:28][C:27]([Cl:30])=[CH:26][CH:25]=3)[CH3:23])(=[O:21])=[O:20])[CH:14]=2)=[C:6]([CH:10]=1)[C:7]([OH:9])=O.C(N1C=CN=C1)(N1C=CN=C1)=O.[CH3:44][S:45]([NH2:48])(=[O:47])=[O:46]>C1COCC1>[Br:1][C:2]1[CH:3... | 2 |
C(C)OCC(=O)Cl.[N+](=O)([O-])C=1C=NC2=CC=CC=C2C1NCC1(CCCCC1)O>>C(C)OCC=1N(C2=C(C=NC=3C=CC=CC23)N1)CC1(CCCCC1)O | 5 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:35]=[CH:36][CH:37]=1)[CH2:5][N:6]1[CH:10]=[C:9]([C:11]2[CH:20]=[CH:19][CH:18]=[C:17]3[C:12]=2[CH2:13][CH2:14][CH2:15][N:16]3[C:21](=[O:34])[CH2:22][CH2:23][CH2:24][O:25][C:26]2[CH:31]=[CH:30][CH:29]=[C:28]([CH3:32])[C:27]=2[CH3:33])[CH:8]=[N:7]1.Br[CH2:39]C1C=C(NC(=O)OC(C)(C)C)C=CC=1.BrC(C... | 1 |
Cl.O[CH2:3][C:4]1[CH:8]=[C:7](/[CH:9]=[CH:10]/[C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[NH:6][N:5]=1.S(Cl)([Cl:19])=O>C(Cl)(Cl)Cl>[Cl:19][CH2:3][C:4]1[CH:8]=[C:7](/[CH:9]=[CH:10]/[C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)[NH:6][N:5]=1 | 1 |
C(CC)S.C(C)OC(=O)N1CCN(CC1)C([C@H](CCC(=O)OC(C)(C)C)NC(=O)C1=NC(=NC(=C1)Cl)C1=CC=CC=C1)=O>>C(C)OC(=O)N1CCN(CC1)C([C@H](CCC(=O)OC(C)(C)C)NC(=O)C1=NC(=NC(=C1)SCCC)C1=CC=CC=C1)=O | 5 |
C(C1=CC=CC=C1)S.BrC1=C(C(=CC=C1)Br)C>>C(C1=CC=CC=C1)SC1=C(C(=CC=C1)Br)C | 5 |
C1(CCC1)=O.C(=O)(OC(C)(C)C)NCCN>O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>C1(CCC1)NCCNC(OC(C)(C)C)=O | 3 |
CCCC[N+](CCCC)(CCCC)CCCC.[F-].[Si]([O:26][C:27]([CH3:55])([CH3:54])[CH2:28][C:29]1[CH:30]=[C:31]2[C:47](=[CH:48][CH:49]=1)[C:35]1[N:36]=[C:37]([C:39]3[C:44]([Br:45])=[CH:43][CH:42]=[CH:41][C:40]=3[Br:46])[NH:38][C:34]=1[C:33]1[S:50][C:51]([Cl:53])=[CH:52][C:32]2=1)(C(C)(C)C)(C)C>O>[Cl:53][C:51]1[S:50][C:33]2[C:34]3[NH:... | 2 |
BrC1=C(C=2N(C=C1)C=NC2CNS(=O)C(C)(C)C)F>Cl.C(C)(=O)OCC>Cl.BrC1=C(C=2N(C=C1)C=NC2CN)F | 3 |
[F:1][C:2]([F:33])([F:32])[C:3]1[CH:4]=[C:5]([CH:29]=[CH:30][CH:31]=1)[C:6]([NH:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[CH:23]=[C:22]3[C:18]([C:19]([C:24]([O:26]CC)=[O:25])=[N:20][NH:21]3)=[CH:17][CH:16]=2)=[CH:11][CH:10]=1)=[O:7].[OH-].[Na+].Cl>C1COCC1.O.CO>[F:33][C:2]([F:1])([F:32])[C:3]1[CH:4]=[C:5]([CH:29]=[CH:30][CH... | 1 |
BrC=1C=C(C=C(C1)F)[C@@H](CN(S(=O)(=O)C1=C(C=CC=C1)[N+](=O)[O-])C)NC(OC(C)(C)C)=O>>Cl.N[C@H](CN(S(=O)(=O)C1=C(C=CC=C1)[N+](=O)[O-])C)C1=CC(=CC(=C1)F)Br | 5 |
[C:1]([O:4][C:5]([CH3:8])([CH3:7])[CH3:6])(=[O:3])[CH3:2].C[Si]([N-][Si](C)(C)C)(C)C.[Li+].Cl[C:20]1[S:21][C:22]2[CH:28]=[CH:27][CH:26]=[C:25]([Cl:29])[C:23]=2[N:24]=1>C1COCC1>[Cl:29][C:25]1[C:23]2[N:24]=[C:20]([CH2:2][C:1]([O:4][C:5]([CH3:8])([CH3:7])[CH3:6])=[O:3])[S:21][C:22]=2[CH:28]=[CH:27][CH:26]=1 | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([N:8]2[CH2:12][CH2:11][CH:10]([OH:13])[CH2:9]2)[CH:5]=[CH:6][CH:7]=1.[CH3:14][C:15]([Si:18](Cl)([CH3:20])[CH3:19])([CH3:17])[CH3:16].N1C=CN=C1>C(#N)C>[Br:1][C:2]1[CH:3]=[C:4]([N:8]2[CH2:12][CH2:11][CH:10]([O:13][Si:18]([C:15]([CH3:17])([CH3:16])[CH3:14])([CH3:20])[CH3:19])[CH2:9]2)[CH:5]=[CH:6]... | 2 |
ClC1=NC=CC(=C1Cl)B(O)O.C(C)(C)(C)OC(N(C[C@H]1NC(CC1)=O)CC=1C(=NC(=CC1)C1=C(C(=CC=C1)Br)Cl)OC)=O>O.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>ClC1=C(C=CC=C1C1=C(C(=NC=C1)Cl)Cl)C1=CC=C(C(=N1)... | 3 |
C(O[C:6]([N:8]1[CH2:12][C:11](=[N:13][O:14][CH3:15])[CH2:10][C@H:9]1[C:16]([OH:18])=O)=[O:7])(C)(C)C.[C:19]1([C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=2)[CH:24]=[CH:23][C:22](C(Cl)=O)=[CH:21][CH:20]=1.O[N:35]=[C:36]([NH2:39])[CH2:37][OH:38].NC(=NO)C1CCN(C(OC(C)(C)C)=O)CC1>>[CH3:15][O:14][N:13]=[C:11]1[CH2:10][C@@H:9... | 2 |
C(OC1C=CC=CC=1CN1C(=O)C2=CC=CC=C2C1=O)CCCCC.CCN(C(C)C)C(C)C.[CH2:35]([O:41][C:42]1[CH:47]=[CH:46][CH:45]=[CH:44][C:43]=1[CH2:48][OH:49])[CH2:36][CH2:37][CH2:38][CH2:39][CH3:40].[CH3:50][S:51](Cl)(=[O:53])=[O:52]>O1CCOCC1.CC(=O)OCC>[CH3:50][S:51]([O:49][CH2:48][C:43]1[CH:44]=[CH:45][CH:46]=[CH:47][C:42]=1[O:41][CH2:35][... | 2 |
CS(=O)(=O)CCC[C@@H](CCC=C(C)C)C.N1C(=O)N(C)C=2N=CN(C)C2C1=O.[Na]>O.CS(=O)C>C[C@@H](CCCN1C(=O)N(C=2N=CN(C2C1=O)C)C)CCC=C(C)C | 3 |
[Si](C)(C)(C(C)(C)C)OCCC1=C(C=C(C=C1)Cl)C(=O)C1=CSC(=C1)CO[Si](C(C)C)(C(C)C)C(C)C>C1CCCO1.C(C)OCC.C[Li]>[Si](C)(C)(C(C)(C)C)OCCC1=C(C=C(C=C1)Cl)C(C)(O)C1=CSC(=C1)CO[Si](C(C)C)(C(C)C)C(C)C | 3 |
C(#N)C=1N=C2N(CCOC3=C2C=C(C=C3)C(=O)OC)C1>O(O[H])[H].O.C([O-])([O-])=O.[K+].[K+].CS(=O)C>C(N)(=O)C=1N=C2N(CCOC3=C2C=C(C=C3)C(=O)OC)C1 | 3 |
C(C)(=O)OC(C)=O.C(C)(C)NC1=C(N=C2C(=N1)C=NC=C2)N2CCN(CC2)C(=O)OC(C)(C)C>>C(C)(=O)N1CC2=NC(=C(N=C2CC1)N1CCN(CC1)C(=O)OC(C)(C)C)NC(C)C | 5 |
[Br-].C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1.CC1=CC=CC(=N1)OC1=CC=C(C=O)C=C1>>C(=C)C1=CC=C(C=C1)OC1=NC(=CC=C1)C | 5 |
COC1=NN(C(=C1)C1=CC=C(C=C1)O)C1=CC=C(C=C1)OC>>FC(S(=O)(=O)OC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)OC)OC)(F)F | 5 |
[NH:1]1[CH2:6][CH2:5][CH2:4][CH:3](C(O)=O)[CH2:2]1.S(O)(O)(=O)=O.[CH3:15][N:16]([C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[NH2:17].[OH-:24].[Na+]>O.Cl>[CH3:15][N:16]([C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)[NH:17][C:4]1[CH2:3][CH2:2][NH:1][C:6](=[O:24])[CH:5]=1 | 1 |
C[C@H]1O[C@@H](C2C=CC(C(OC)=O)=CC=2)CC(=O)C1.[NH2:19][CH:20]1[CH2:25][C@@H:24]([CH3:26])[O:23][C@@H:22]([C:27]2[CH:36]=[CH:35][C:30]([C:31]([O:33][CH3:34])=[O:32])=[CH:29][CH:28]=2)[CH2:21]1.[ClH:37]>COC(C)(C)C.O1CCOCC1>[NH2:19][CH:20]1[CH2:25][C@@H:24]([CH3:26])[O:23][C@@H:22]([C:27]2[CH:36]=[CH:35][C:30]([C:31]([O:33... | 2 |
[CH:1]1([CH2:4][O:5][C:6]2[N:11]=[C:10]([C:12]([OH:14])=O)[CH:9]=[CH:8][C:7]=2[N:15]2[CH2:18][C:17]([F:20])([F:19])[CH2:16]2)[CH2:3][CH2:2]1.FC(F)(F)C(O)=O.[CH3:28][NH:29][C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1>>[CH3:28][N:29]([C:30]1[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=1)[C:12]([C:10]1[CH:9]=[CH:8][C:7]([N:15]... | 1 |
CC=1C=C(C=CC1B1OC(C(O1)(C)C)(C)C)C1=NN=CN1C1OCCCC1.FC(C(=O)O)(F)F.BrC1=CN=C2C(=N1)NC(CN2)=O>ClCCl.O1CCOCC1.C(C)(C)O.C([O-])([O-])=O.[Na+].[Na+].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]>CC1=C(C=CC(=C1)C1=NN=CN1C1OCCCC1)C1=CN=C2C(=N1)NC(CN2)=O | 3 |
C1(=CC=CC=C1)NC1=CC=C(C(=O)OCC)C=C1>O.CO[H].Cl.[OH-].[Na+].C>C1(=CC=CC=C1)NC1=CC=C(C(=O)O)C=C1 | 3 |
[O:1]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[N:3]=[C:2]1[CH:10]([OH:33])[C@@H:11]([NH:15][C:16]([C@@H:18]([NH:24][C:25]([N:27]1[CH2:32][CH2:31][O:30][CH2:29][CH2:28]1)=[O:26])[CH2:19][Si:20]([CH3:23])([CH3:22])[CH3:21])=[O:17])[CH2:12][CH2:13][CH3:14].CC(OI1(OC(C)=O)(OC(C)=O)OC(=O)C2C=CC=CC1=2)=O.[O-]S([O-])(=S)=O.[Na... | 2 |
C(C)(=O)N[C@H]1[C@@H](C=C(C[C@@H]1NC(OC(C)(C)C)=O)C(NCCNC(CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)=O)OC(CC)CC>Cl>C(C)(=O)N[C@H]1[C@@H](C=C(C[C@@H]1N)C(=O)NCCNC(CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)=O)OC(CC)CC | 3 |
FC1=C(C=CC(=C1)C#N)C>BrN1C(CCC1=O)=O.C(Cl)(Cl)(Cl)Cl.CC(C)(C#N)/N=N/C(C)(C)C#N>FC=1C=C(C#N)C=CC1CBr | 3 |
[CH:1]1([C@@H:4]([N:6]([CH2:30][C:31]2[CH:36]=[CH:35][C:34]([F:37])=[CH:33][CH:32]=2)[C:7](=[O:29])[CH2:8][N:9]2[C:13](=[O:14])[C:12]3([C:22]4[C:17](=[C:18]([O:26][CH3:27])[C:19]([N+:23]([O-])=O)=[CH:20][CH:21]=4)[CH2:16][CH2:15]3)[O:11][C:10]2=[O:28])[CH3:5])[CH2:3][CH2:2]1>[Pd].O1CCCC1>[NH2:23][C:19]1[C:18]([O:26][CH... | 2 |
[CH2:1](Br)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(=O)([O-])[O-].[K+].[K+].[OH:15][C:16]1[CH:23]=[C:22]([O:24][CH3:25])[CH:21]=[CH:20][C:17]=1[CH:18]=[O:19]>CC(C)=O>[CH2:1]([O:15][C:16]1[CH:23]=[C:22]([O:24][CH3:25])[CH:21]=[CH:20][C:17]=1[CH:18]=[O:19])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 1 |
[CH2:1]([C:8]1[CH:17]=[CH:16][C:11]2[NH:12][C:13](=[S:15])[NH:14][C:10]=2[CH:9]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH3:18][C:19]([CH:21]=[CH2:22])=[O:20]>>[O:20]=[C:19]([CH3:18])[CH2:21][CH2:22][N:12]1[C:11]2[CH:16]=[CH:17][C:8]([CH2:1][C:2]3[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=3)=[CH:9][C:10]=2[N:14]([CH2:22][CH2... | 1 |
BrC1=C(N=NC(=C1)Cl)N.COC1=CC=C(CN2N=CC(=C2)C(CBr)=O)C=C1>>ClC=1C=C(C=2N(N1)C=C(N2)C=2C=NN(C2)CC2=CC=C(C=C2)OC)N2CCOCC2 | 5 |
FC(CCC(CC(C(CC1=CC=CC=C1)NC(=O)C1=NC2=CC=CC=C2N=C1)OC(C)=O)C1=NN=CN1)(C)C>>C(C1=CC=CC=C1)C(C(CC(CCC(C)(C)F)C1=NN=CN1)O)NC(=O)C1=NC2=CC=CC=C2N=C1 | 5 |
BrC1C(NC(CC1)=O)=O.NC=1C=C(C(=NC1)N1CCC(CC1)(O)CC(=O)OC(C)(C)C)F>CC#N.[I-].C(CCC)[N+](CCCC)(CCCC)CCCC.C(O)([O-])=O.[Na+]>O=C1NC(CCC1NC=1C=C(C(=NC1)N1CCC(CC1)(O)CC(=O)OC(C)(C)C)F)=O | 3 |
ClC1=C(NC(=C1Cl)C)C(=O)NC1=C(C=C(C=C1)C=1OC(NN1)=O)N1CCN(CC1)C(=O)OC(C)(C)C>N(C)(C)C=O.Cl.O1CCOCC1>[Cl-].ClC1=C(NC(=C1Cl)C)C(=O)NC1=C(C=C(C=C1)C=1OC(NN1)=O)N1CC[NH2+]CC1 | 3 |
Cl.[NH2:2][CH2:3][CH2:4][C:5]1[CH:10]=[CH:9][C:8]([S:11]([NH:14][C:15]2[S:16][C:17]([CH:20]([CH3:22])[CH3:21])=[N:18][N:19]=2)(=[O:13])=[O:12])=[CH:7][CH:6]=1.C(N(CC)C(C)C)(C)C.[CH3:32][O:33][C:34]1[CH:42]=[C:41]([C:43]([F:46])([F:45])[F:44])[CH:40]=[CH:39][C:35]=1[C:36](O)=[O:37].[B-](F)(F)(F)F.CCOC(/C(/C#N)=N/OC(N(C)... | 2 |
C(OC)(OC)OC.NC=1C=C(C=NC1N)C=1C=CC2=C(CN(CCO2)C(=O)N2C3CC(CC2CC3)(O)C(F)(F)F)C1>>N1C=NC2=NC=C(C=C21)C=2C=CC1=C(CN(CCO1)C(=O)N1C3CC(CC1CC3)(O)C(F)(F)F)C2 | 3 |
[F:1][C:2]([F:13])([F:12])[C:3]1[CH:8]=[CH:7][C:6](B(O)O)=[CH:5][CH:4]=1.Br[C:15]1[CH:22]=[CH:21][C:18]([CH:19]=[O:20])=[CH:17][CH:16]=1.C(=O)([O-])[O-].[K+].[K+].CCOC(C)=O.CCCCCC>O1CCOCC1.O.[Br-].C([N+](CCCC)(CCCC)CCCC)CCC.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[F:1][C:2]([F:13])([F:12])[C:3]1[CH:8]=[CH:7][C:6]([C:15]2[CH:2... | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:10]([C:11]3[N:16]=[C:15]([NH:17][C@H:18]4[CH2:23][CH2:22][CH2:21][C:20](=O)[CH2:19]4)[C:14]([F:25])=[CH:13][N:12]=3)=[CH:9][N:8]([S:26]([C:29]3[CH:34]=[CH:33][C:32]([CH3:35])=[CH:31][CH:30]=3)(=[O:28])=[O:27])[C:5]2=[N:6][CH:7]=1.Cl.[NH2:37][OH:38]>CCO>[Cl:1][C:2]1[CH:3]=[C:4]2[C:10]([C:11]3... | 1 |
Cl.Cl.C(C1=CC=CC=C1)NN.C1(CCC1)C(=O)C1=C(C=C(C=C1)O)F>O.C(C)(=O)OCC.C(C)(=O)[O-].[Na+].C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C>C(C1=CC=CC=C1)N1NC(=C2C=CC(C=C12)=O)C1CCC1 | 3 |
[N:1]1[CH:6]=[CH:5][C:4]([C:7]([OH:9])=O)=[CH:3][CH:2]=1.C(N1C=CN=C1)(N1C=CN=C1)=O.C(=O)=O.Cl.[CH3:26][NH:27][O:28][CH3:29]>C(Cl)Cl>[CH3:26][N:27]([O:28][CH3:29])[C:7](=[O:9])[C:4]1[CH:5]=[CH:6][N:1]=[CH:2][CH:3]=1 | 1 |
C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[OH:20][C:21]1[CH:30]=[C:29]2[C:24]([C:25](=[O:39])[N:26]([CH2:31][O:32][C:33](=[O:38])[C:34]([CH3:37])([CH3:36])[CH3:35])[CH:27]=[N:28]2)=[CH:23][C:22]=1[O:40][CH3:41].[C:42]([O:46][C:47]([N:49]1[CH2:54][CH2:53][CH:52]([CH2:55]O)[CH2:51][CH2:50]1)=[O:48])([CH3:45])([CH3:44])[CH3:... | 1 |
FC1=CC=C(C=C1)C1(OC(C2=C1C=NC=C2)=O)CC(C)C>C(C)OCC.ClCCl.Cl.[HH]>FC1=CC=C(C=C1)C1(OC(C2=C1CNCC2)=O)CC(C)C | 3 |
NC1=C(C=C(C#N)C=C1)F.C(=O)(OCC1C2=CC=CC=C2C2=CC=CC=C12)N[C@@H](C(C)C)C(=O)O>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.ClCCl.c1ccncc1.C(C(=O)Cl)(=O)Cl>C1=CC=CC=2C3=CC=CC=C3C(C12)COC(N[C@@H](C(C)C)C(NC1=C(C=C(C=C1)C#N)F)=O)=O | 3 |
[CH2:1]([O:3][C:4](=[O:31])[CH2:5][C:6]1[CH:11]=[CH:10][C:9]([N:12]2[C:16]([NH:17][C:18](OC3C=CC=CC=3)=[O:19])=[CH:15][C:14]([C:27]([CH3:30])([CH3:29])[CH3:28])=[N:13]2)=[CH:8][CH:7]=1)[CH3:2].[N:32]1[CH:37]=[CH:36][C:35]([O:38][C:39]2[CH:45]=[CH:44][C:42]([NH2:43])=[CH:41][CH:40]=2)=[CH:34][CH:33]=1>C1COCC1>[CH2:1]([O... | 1 |
O1C(=CC=C1)C(=O)Cl.ClC=1C=C2C(=C(C(N(C2=CC1)C)=O)C#N)N1CCNCC1>c1ccncc1>ClC=1C=C2C(=C(C(N(C2=CC1)C)=O)C#N)N1CCN(CC1)C(=O)C=1OC=CC1 | 3 |
CC=1N=C(SC1)NC(C)=O.ClC1=CN=CC(=N1)NS(=O)(=O)C1=CC=CC=C1>[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CS(=O)C.C(C)(C)(C)P(C(C)(C)C)C(C)(C)C.[F-].[Cs+]>CC=1N=C(SC1C1=NC(=CN=C1)NS(=O)(=O)C1=CC=CC=C1)NC(C)=O | 3 |
ICCCC(F)(F)F.N1(CCCCC1)NC(=O)C=1N=C(N(C1C)C1=CC=C(C=C1)O)C1=C(C=C(C=C1)Cl)Cl>C([O-])([O-])=O.[K+].[K+].CC(=O)C>N1(CCCCC1)NC(=O)C=1N=C(N(C1C)C1=CC=C(C=C1)OCCCC(F)(F)F)C1=C(C=C(C=C1)Cl)Cl | 3 |
[C:1]([C:3]1[CH:4]=[C:5]([CH:19]=[C:20]([O:24][C:25]([F:28])([F:27])[F:26])[C:21]=1[O:22]C)[C:6]([N:8]1[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=2[S:10](=[O:18])(=[O:17])[CH2:9]1)=[O:7])#[N:2].[Cl-].[Li+].Cl>CN(C)C=O>[C:1]([C:3]1[CH:4]=[C:5]([CH:19]=[C:20]([O:24][C:25]([F:28])([F:26])[F:27])[C:21]=1[OH:22])[C:6]([N:8... | 1 |
C1COCCN1.ClCCOC1=CC=C2C(=C(N(C2=C1)CC)C1=CC=C(C=C1)NS(=O)(=O)C)C#N>>C(#N)C1=C(N(C2=CC(=CC=C12)OCCN1CCOCC1)CC)C1=CC=C(C=C1)NS(=O)(=O)C | 5 |
C1(CC1)/C(/C(/C(=O)OCC)=N/O)=N\O>C1CCCO1.C(=O)(C=1NC=CN1)C=1NC=CN1>C1(CC1)C=1C(=NON1)C(=O)OCC | 3 |
C(C)(C)(C)OC(=O)N1CC(CCC1)NC=1C=NC(=C(C1)C(N)=O)OC1=CC=C(C=C1)OC1=CC(=CC=C1)F>>FC=1C=C(OC2=CC=C(OC3=C(C(=O)N)C=C(C=N3)NC3CNCCC3)C=C2)C=CC1 | 5 |
C1(=CC=CC=C1)C=1C=C2C=CC(=NC2=NC1C1=CC=CC=C1)CCCCCC(=O)OCC>>C1(=CC=CC=C1)C=1C=C2CCC(NC2=NC1C1=CC=CC=C1)CCCCCC(=O)OCC | 5 |
Cl.C(C)(C)(C)OC(CCN)=O.C[C@H]1N(CCC1)CCC1=CC=C(C=C1)C1=CC=C(C=C1)C1(CCCC1)C(=O)O>>C[C@H]1N(CCC1)CCC1=CC=C(C=C1)C1=CC=C(C=C1)C1(CCCC1)C(=O)NCCC(=O)OC(C)(C)C | 5 |
[Cl:1]C1C(C)=C(C2C=CC=CC=2)C=CC=1.[Mg:15].[CH3:16][C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=1[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1>O1CCCC1>[CH3:16][C:17]1[C:22]([Mg:15][Cl:1])=[CH:21][CH:20]=[CH:19][C:18]=1[C:23]1[CH:28]=[CH:27][CH:26]=[CH:25][CH:24]=1 | 1 |
FC1=CC=C(CN2C=CC=3C2=CN=C(C3\C=C/CNO)C(=O)OC)C=C1>>FC1=CC=C(CN2C=CC=3C2=CN=C2C(N(CC=CC23)O)=O)C=C1 | 5 |
C1(=CC=CC=C1)COC(C1=CC(=CC(=C1)OCCCCCCCCCCCCCCCCCC)O)=O.C(C)OCCOCCOCCBr>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+].CC(=O)C.[I-].[Na+]>C1(=CC=CC=C1)COC(C1=CC(=CC(=C1)OCCCCCCCCCCCCCCCCCC)OCCOCCOCCOCC)=O | 3 |
[CH2:1]([S:4]([O-:7])(=[O:6])=[O:5])[CH2:2][CH3:3].[CH3:8][NH+:9]([CH2:11][CH2:12][O:13][C:14](=[O:18])[C:15]([CH3:17])=[CH2:16])[CH3:10].[C:19]([OH:23])(=[O:22])[CH:20]=[CH2:21].S(OOS([O-])(=O)=O)([O-])(=O)=O.[NH4+].[NH4+].[OH-].[Na+]>O>[CH3:8][N+:9]([CH2:20][C:19]([OH:23])=[O:22])([CH3:11])[CH3:10].[CH2:1]([S:4]([O-:... | 2 |
C(C)(C)(C)OC(N[C@H]([C@H](C[C@@H](C)C(NCCCC)=O)O)CC1=CC(=CC=C1)OCC1=CC=CC=C1)=O>>C(C)(C)(C)OC(N[C@H]([C@H](C[C@@H](C)C(NCCCC)=O)O)CC1=CC(=CC=C1)O)=O | 5 |
[Cl:1][C:2]1[C:3]([CH3:8])=[N:4][O:5][C:6]=1[CH3:7].NCCCCN.C([Li])CCC.[C:20](=[O:22])=[O:21]>CCCCCC.C(OCC)C.O.C1COCC1>[CH3:8][C:3]1[C:2]([Cl:1])=[C:6]([CH2:7][C:20]([OH:22])=[O:21])[O:5][N:4]=1 | 1 |
[CH2:1]([O:5][CH2:6][CH2:7][O:8][C:9]1[CH:14]=[CH:13][C:12]([C:15]2[CH:16]=[CH:17][C:18]3[N:24]([CH2:25][CH:26]([CH3:28])[CH3:27])[CH2:23][CH2:22][C:21]([C:29]([NH:31][C:32]4[CH:37]=[CH:36][C:35]([S:38][CH:39]([C:41]5[N:42]([CH2:46][CH2:47][CH3:48])[CH:43]=[CH:44][N:45]=5)[CH3:40])=[CH:34][CH:33]=4)=[O:30])=[CH:20][C:1... | 1 |
FC(C1=CC(=NC=C1)N)(F)F.FC1=C(C=C(C=C1)S(=O)(=O)N(C)CC1=CC=C(C=C1)OC)C=1N=CN(C1)C>N(C)(C)C=O.[H-].[Na+]>COC1=CC=C(C=C1)CN(S(=O)(=O)C1=CC(=C(C=C1)NC1=NC=CC(=C1)C(F)(F)F)C=1N=CN(C1)C)C | 3 |
[Li]CCCC.[CH3:6][C:7]1([CH3:23])[CH2:16][C:15]([CH3:18])([CH3:17])[C:14]2[C:9](=[CH:10][C:11]([CH3:22])=[C:12]([C:19](=O)[CH3:20])[CH:13]=2)[O:8]1.P(Cl)(OCC)(OCC)=O.C([N-]C(C)C)(C)C.[Li+].C(NC(C)C)(C)C.Cl>C1COCC1.CCCCCC.O>[CH3:6][C:7]1([CH3:23])[CH2:16][C:15]([CH3:17])([CH3:18])[C:14]2[C:9](=[CH:10][C:11]([CH3:22])=[C:... | 1 |
Cl.[N+](=O)(OC1CCNCC1)[O-].C(O[C@H]1[C@@H]2[C@H](OC1)[C@@H](CO2)O)(OC2=CC=C(C=C2)[N+](=O)[O-])=O>>[N+](=O)([O-])OC1CCN(CC1)C(=O)O[C@H]1[C@@H]2[C@H](OC1)[C@@H](CO2)O | 5 |
C(C)OP(=O)(OCC)ON1N=NC2=C(C1=O)C=CC=C2.FC1=C2C(=C(N=C1)N1N=NC=C1)NC=C2C(C(=O)O)=O.C1(=CC=CC=C1)C(N1CCNCC1)=NC#N>>FC1=C2C(=C(N=C1)N1N=NC=C1)NC=C2C(C(=O)N2CCN(CC2)C(C2=CC=CC=C2)=NC#N)=O | 5 |
FC1=CC=C(C=C1)C(C1CN(CCC1=O)CC1=C(C=CC=C1)SC)C1=CC=C(C=C1)F>CN1C(CCC1)=O.C1=CC=C(C(=C1)C(=O)[O-])C(=O)O[O-].[Mg+2]>FC1=CC=C(C=C1)C(C1CN(CCC1=O)CC1=C(C=CC=C1)S(=O)C)C1=CC=C(C=C1)F | 3 |
CC=1C=C(C=C(C1)C)OC.ClS(=O)(=O)O>>CC1=C(C(=CC(=C1)OC)C)S(=O)(=O)Cl | 3 |
Br[C:2]1[CH:7]=[CH:6][C:5]([C@H:8]([C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][C:21]=2[CH3:26])[CH2:9]/[C:10](/[C:13]2[CH:18]=[CH:17][N:16]=[C:15]([CH3:19])[CH:14]=2)=[N:11]\[OH:12])=[CH:4][CH:3]=1.[CH3:27][S:28]([N:31]1[CH2:36][CH2:35][NH:34][CH2:33][CH2:32]1)(=[O:30])=[O:29]>>[CH3:19][C:15]1[CH:14]=[C:13](/[C:10](=[N:11]/[... | 1 |
[C:1]([O:5][C:6](=[O:12])[NH:7][CH2:8][CH2:9][CH2:10][NH2:11])([CH3:4])([CH3:3])[CH3:2].[CH3:13][O:14][C:15]([C:17]1[CH:18]=[CH:19][N:20]2[C:25]=1[C:24](=[O:26])[N:23]([CH2:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][CH:29]=1)[C:22]([CH:34](OS(C)(=O)=O)[CH2:35][CH3:36])=[N:21]2)=[O:16].C(N(CC)CC)C>CN(C=O)C>[CH3:13][O:14][... | 1 |
C(C)(=O)OC=1C=C(C=2COC3=CC(=CC=C3C2)OC(C)=O)C=CC1.C1=CC=C(C=C1)[C+](C2=CC=CC=C2)C3=CC=CC=C3.F[P-](F)(F)(F)(F)F>ClCCl>C(C)(=O)OC=1C=C(C=2C(OC3=CC(=CC=C3C2)OC(C)=O)C)C=CC1 | 3 |
Cl.[CH3:2][O:3][C:4]1[CH:5]=[C:6]2[C:11](=[CH:12][C:13]=1[O:14][CH3:15])[N:10]=[C:9]([NH:16][CH3:17])[N:8]=[C:7]2[C:18]1[CH:19]=[C:20]([NH:24][C:25](=[O:35])[C:26]2[CH:34]=[CH:33][C:29]([C:30]([OH:32])=[O:31])=[CH:28][CH:27]=2)[CH:21]=[CH:22][CH:23]=1.[CH3:36][O:37][CH2:38][CH2:39]O.O.ON1C2C=CC=CC=2N=N1.CCN=C=NCCCN(C)C... | 1 |
C1(CC1)NC(C1=CC(=C(C=C1)C)B1OC(C(O1)(C)C)(C)C)=O.BrC=1C=C2C=NN=C(C2=CC1)N1CCCCC1>>C1(CC1)NC(C1=CC(=C(C=C1)C)C=1C=C2C=NN=C(C2=CC1)N1CCCCC1)=O | 5 |
Br[C:2]1[CH:7]=[C:6]([C:8]2[N:9]=[N:10][N:11]([CH2:13][C:14]3[CH:19]=[CH:18][C:17]([O:20][CH3:21])=[CH:16][CH:15]=3)[CH:12]=2)[CH:5]=[CH:4][N:3]=1.[Br:22][C:23]1[CH:28]=[C:27]([CH3:29])[CH:26]=[C:25]([NH2:30])[N:24]=1.CC1(C)C2C(=C(P(C3C=CC=CC=3)C3C=CC=CC=3)C=CC=2)OC2C(P(C3C=CC=CC=3)C3C=CC=CC=3)=CC=CC1=2.C([O-])([O-])=O... | 1 |
[Na].[CH3:2][N:3]1[C:11]2[N:10]=[CH:9][N:8]([CH2:12]C3C=CC=CC=3)[C:7]=2[C:6](=[O:19])[NH:5][C:4]1=[O:20].[CH2:21]([CH:23]1[O:25][CH2:24]1)Cl>>[O:25]1[CH2:24][CH:23]1[CH2:21][N:5]1[C:6](=[O:19])[C:7]2[N:8]([CH3:12])[CH:9]=[N:10][C:11]=2[N:3]([CH3:2])[C:4]1=[O:20] | 1 |
Br[C:2]1[C:11]([O:12][CH3:13])=[C:10]2[C:5]([CH:6]=[N:7][C:8]([N:14]([CH3:16])[CH3:15])=[N:9]2)=[C:4]([C:17]2[CH:22]=[CH:21][CH:20]=[C:19]([Cl:23])[CH:18]=2)[CH:3]=1.[C:24]([O:28][CH2:29][CH3:30])(=[O:27])[CH:25]=[CH2:26].C(N(CC)CC)C.CN(C=O)C>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.[CH-]1C(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=C1.[CH... | 2 |
C=C1CCCC1.BrC=1C=C(C=NO)C=CC1C>>BrC=1C=C(C=CC1C)C1=NOC2(C1)CCCC2 | 5 |
C(C1=CC=CC=C1)OC1=CC=C(C=C1)O.C[C@@H](CCCCCC)Cl>c3c(P(c1ccccc1)c2ccccc2)cccc3.ClCCl.N(=NC(=O)OCC)C(=O)OCC>C(C1=CC=CC=C1)OC1=CC=C(C=C1)O[C@H](CCCCCC)C | 3 |
ClC(=O)OCCCCCC.[Si](C)(C)(C(C)(C)C)OC=1C=CC(=NC1)N>c1ccncc1>[Si](C)(C)(C(C)(C)C)OC=1C=CC(=NC1)NC(OCCCCCC)=O | 3 |
COC(=O)C=1N=NC(=CC1)Cl.Cl.FC(C1=C(OC2CNC2)C=CC=C1)(F)F>>FC(C1=C(OC2CN(C2)C2=CC=C(N=N2)C(=O)OC)C=CC=C1)(F)F | 5 |
C1COCCN1.ClC1=CC(=C(C(=N1)OC)C(=O)NCC1=CC(=CC=C1)F)C>>FC=1C=C(C=CC1)CNC(=O)C=1C(=NC(=CC1C)N1CCOCC1)O | 3 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[CH:4][C:3]=1[OH:11].[BH4-].[Na+].C(=O)([O-])[O-].[K+].[K+].CCOC(C)=O.[F:26][C:27]([F:32])([F:31])[C:28](O)=O>O>[F:26][C:27]([F:32])([F:31])[CH2:28][NH:1][C:2]1[CH:7]=[CH:6][C:5]([N+:8]([O-:10])=[O:9])=[CH:4][C:3]=1[OH:11] | 1 |
Br[C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][CH:3]=1.[C:10](=[O:15])([O:12][CH2:13][CH3:14])[NH2:11].C(=O)([O-])[O-].[Cs+].[Cs+]>O1CCCC1.C(OCC)(=O)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].C1(P(C2C=CC=CC=2)C2C3OC4C(=CC=CC=4P(C4C=CC=CC=4)C4C=CC=CC=4)C(C)(C)C=3C=CC=2)C=CC=C... | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([C@@:9]2([C:24]([F:27])([F:26])[F:25])[CH:13]=[N:12][N:11]([C:14]3[CH:22]=[CH:21][C:17]([C:18](O)=[O:19])=[C:16]([CH3:23])[CH:15]=3)[CH2:10]2)[CH:5]=[C:6]([Cl:8])[CH:7]=1.CN(C)C=O.C(Cl)(=O)C([Cl:36])=O>C(Cl)Cl>[Cl:8][C:6]1[CH:5]=[C:4]([C@@:9]2([C:24]([F:26])([F:25])[F:27])[CH:13]=[N:12][N:11]([... | 2 |
CN1[C@H](CCC1)CO.BrC1=C(C=CC=C1)C(C(=O)Cl)OC1=CC=C(C=C1)OC>O.ClCCl.CCN(CC)CC>BrC1=C(C=CC=C1)C(C(=O)OC[C@@H]1N(CCC1)C)OC1=CC=C(C=C1)OC | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.BrC1=CC=C(S1)C=O>O>N1(CCNCC1)C1=CC=C(S1)C=O | 3 |
BrC1C=C2C(=CC=1)C(=O)CC2.[CH:12]1([C:15]([C:21]2[CH:26]=[CH:25][C:24]([CH2:27][OH:28])=[CH:23][CH:22]=2)([OH:20])[C:16]([F:19])([F:18])[F:17])[CH2:14]C1>>[OH:28][CH2:27][C:24]1[CH:25]=[C:26]2[C:21](=[CH:22][CH:23]=1)[C:15]([C:16]([F:17])([F:18])[F:19])([OH:20])[CH2:12][CH2:14]2 | 1 |
C(C=C)#N.IC1=CC2=C(N=C(S2)C)C=C1>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(C)(=O)[O-].[Na+].CC1=C(C=CC=C1)P(C1=C(C=CC=C1)C)C1=C(C=CC=C1)C>CC=1SC2=C(N1)C=CC(=C2)C=CC#N | 3 |
F[C:2]1[CH:23]=[C:22]([C:24]([F:30])([F:29])[C:25]([F:28])([F:27])[F:26])[CH:21]=[CH:20][C:3]=1[C:4]([NH:6][C:7]1[CH:19]=[CH:18][C:10]([C:11]([O:13]C(C)(C)C)=[O:12])=[CH:9][CH:8]=1)=[O:5].[F:31][C:32](F)(F)[C:33]([OH:35])=O>ClCCl>[F:31][C:32]1[CH:25]=[C:24]([F:29])[CH:22]=[CH:21][C:33]=1[O:35][C:2]1[CH:23]=[C:22]([C:24... | 1 |
[C:1]([C:5]1[CH:10]=[CH:9][C:8]([NH:11][C:12]2[CH:17]=[CH:16][C:15]([C:18]([CH3:21])([CH3:20])[CH3:19])=[CH:14][CH:13]=2)=[CH:7][CH:6]=1)([CH3:4])([CH3:3])[CH3:2].I[C:23]1[CH:28]=[CH:27][C:26]([C:29]2[CH:34]=[CH:33][C:32](I)=[CH:31][CH:30]=2)=[CH:25][CH:24]=1.C(=O)([O-])[O-].[K+].[K+].[N+:42]([C:45]1[CH:50]=[CH:49][CH:... | 1 |
[C:1]12([CH2:11][CH2:12][C:13]3[N:17]([CH2:18][C:19]([O:21][C:22]([CH3:25])([CH3:24])[CH3:23])=[O:20])[C:16]([C:26]4[CH:31]=[CH:30][CH:29]=[CH:28][C:27]=4[CH3:32])=[N:15][C:14]=3[C:33](O)=[O:34])[CH2:10][CH:5]3[CH2:6][CH:7]([CH2:9][CH:3]([CH2:4]3)[CH2:2]1)[CH2:8]2.[CH2:36]([O:43][C:44](=[O:52])[C:45]1[CH:50]=[CH:49][CH... | 1 |
ClC1=CC=CC=2NC3=CC=CC=C3OC12>CN1C(CCC1)=O.P(=O)(Cl)(Cl)Cl>ClC1=CC=CC=2N(C3=CC=CC=C3OC12)C1=NC(CC1)C | 3 |
Cl[C:2]1[C:7]([N+:8]([O-:10])=[O:9])=[CH:6][CH:5]=[C:4]([Cl:11])[N:3]=1.Cl.[CH3:13][O:14][C:15](=[O:24])[C@H:16]([CH2:18][CH2:19][C:20]([O:22][CH3:23])=[O:21])[NH2:17].C([O-])(O)=O.[Na+]>O1CCCC1>[Cl:11][C:4]1[N:3]=[C:2]([NH:17][C@@H:16]([CH2:18][CH2:19][C:20]([O:22][CH3:23])=[O:21])[C:15]([O:14][CH3:13])=[O:24])[C:7]([... | 2 |
O(C1=CC=CC=C1)C1=CC=C(C=C1)CC(=O)O.N1(CCNCC1)C1=NC=CC=C1C#N>>O(C1=CC=CC=C1)C1=CC=C(C=C1)CC(=O)N1CCN(CC1)C1=C(C#N)C=CC=N1 | 5 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([OH:10])=[CH:6][CH:5]=1)([O-:3])=[O:2].C(N(CC)CC)C.[N+:18]([C:21]1[CH:32]=[CH:31][C:24]([O:25][CH:26]([CH3:30])[C:27](Cl)=[O:28])=[CH:23][CH:22]=1)([O-:20])=[O:19]>C(OCC)(=O)C>[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([O:10][C:27](=[O:28])[CH:26]([O:25][C:24]2[CH:23]=[CH:22][C:21]([N+:18]([O-:20])... | 1 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(=O)(OC(C)(C)C)N1CCNCC1.N[C@@H]1CC[C@H](CC1)NC=1C=C(C=2N(N1)C(=CN2)C(=O)NC2=C(C=NC=C2)F)N(CC2=CC=C(C=C2)OC)C2CC2>C1(=CC=NC=C1)N(C)C.ClCCl.C(=O)(C(F)(F)F)O>C1(CC1)NC=1C=2N(N=C(C1)N[C@@H]1CC[C@H](CC1)NC(=O)N1CCNCC1)C(=CN2)C(=O)NC2=C(C=NC=C2)F | 3 |
FNS(=O)(=O)C1=CC=CC=C1.C(C1=CC=CC=C1)[C@@H]1N(C(OC1)=O)C(CCCCCC)=O>>C(C1=CC=CC=C1)[C@@H]1N(C(OC1)=O)C(C(CCCCC)F)=O | 5 |
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