smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[Cl:1][C:2]1[N:7]=[CH:6][C:5]([S:8][C:9]2[N:13]([C:14]3[CH:19]=[C:18]([CH3:20])[CH:17]=[CH:16][C:15]=3[F:21])[N:12]=[C:11]([C:22]([O:24]CC)=O)[CH:10]=2)=[CH:4][CH:3]=1.[CH3:27][NH2:28].CO>CO>[Cl:1][C:2]1[N:7]=[CH:6][C:5]([S:8][C:9]2[N:13]([C:14]3[CH:19]=[C:18]([CH3:20])[CH:17]=[CH:16][C:15]=3[F:21])[N:12]=[C:11]([C:22]... | 2 |
NC(=S)N.COC=O.C(CCCC(=O)OC)(=O)OC>CC(C)(C)[O-].[K+].CO[H].O(C(C)(C)C)C>O=C1NC(NC=C1CCC(=O)OC)=S | 3 |
ClC1=C2N=CN(C2=NC=N1)C1OCCCC1.FC=1C=C(C=C(C1)F)C=1C(=NC2=CC=CC=C2N1)C(C)N>>FC=1C=C(C=C(C1)F)C=1C(=NC2=CC=CC=C2N1)C(C)NC1=C2N=CN(C2=NC=N1)C1OCCCC1 | 5 |
[Cl:1][C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][C:3]=1[C@H:8]([NH:11][C:12]([C:14]1[CH:15]=[C:16]2[C:20](=[CH:21][CH:22]=1)[NH:19][N:18]=[C:17]2I)=[O:13])[CH2:9][CH3:10].[CH3:24][N:25]1[CH2:30][CH2:29][CH:28]([O:31][C:32]2[CH:37]=[CH:36][C:35](B3OC(C)(C)C(C)(C)O3)=[CH:34][CH:33]=2)[CH2:27][CH2:26]1>>[Cl:1][C:2]1[CH:7]=[CH:6][CH... | 2 |
FC1(CC\C=C/CC1)C1=C(C=NN1C)[N+](=O)[O-]>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>FC1(CCC2OC2CC1)C1=C(C=NN1C)[N+](=O)[O-] | 3 |
[O:1]=[C:2]([C:25]1[O:26][C:27]([C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][N:31]=2)=[CH:28][N:29]=1)[CH2:3][CH2:4][C:5]1[CH:10]=[CH:9][C:8]([N:11]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)C(=O)OC(C)(C)C)=[CH:7][CH:6]=1.C(O)(C(F)(F)F)=O>C(Cl)Cl>[O:1]=[C:2]([C:25]1[O:26][C:27]([C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][N:31]... | 1 |
FC1=C(C(=CC(=C1)NC(=O)C1=C(SC2=C1C=CC=C2)NC(C2=CC(=CC=C2)CN2C(CN(CC2)C(NCCCCO)=O)(C)C)=O)F)CCC2=CC=C(C(=O)OC)C=C2>Cl.[OH-].[Li+]>FC1=C(C(=CC(=C1)NC(=O)C1=C(SC2=C1C=CC=C2)NC(C2=CC(=CC=C2)CN2C(CN(CC2)C(NCCCCO)=O)(C)C)=O)F)CCC2=CC=C(C(=O)O)C=C2 | 3 |
C(C)(C)(C)OC(=O)N[C@@H](C(=O)O)CC(NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O>N(C)(C)C=O.O.CCN(CC)CC.Cl.CNOC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>CON(C(=O)[C@@H](CC(NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)=O)NC(OC(C)(C)C)=O)C | 4 |
[F:1][C:2]1[CH:3]=[C:4]([N:37]2[C:42](=[O:43])[C:41]3[S:44][C:45]4[CH2:50][CH2:49][CH2:48][CH2:47][C:46]=4[C:40]=3[CH:39]=[N:38]2)[C:5]([CH2:32][O:33]C(=O)C)=[C:6]([C:8]2[CH:9]=[C:10]([NH:16][C:17]3[N:22]=[C:21]([O:23][CH2:24][C@@H:25]([NH:27][C:28](=[O:31])[CH:29]=[CH2:30])[CH3:26])[CH:20]=[CH:19][CH:18]=3)[C:11](=[O:... | 1 |
FC(F)(F)C(O)=O.FC(F)(F)C(O)=O.[NH2:15][CH2:16][C@H:17]1[CH2:22][CH2:21][C@H:20]([N:23]2[C:27]3=[C:28]4[S:34][CH:33]=[CH:32][C:29]4=[N:30][CH:31]=[C:26]3[N:25]=[C:24]2[C@H:35]([OH:37])[CH3:36])[CH2:19][CH2:18]1.C(N(CC)CC)C.[C:45](=O)([O:56][CH:57]1[CH2:61][CH2:60][O:59][CH2:58]1)[O:46]C1C=CC([N+]([O-])=O)=CC=1>C(Cl)Cl>[... | 1 |
[Li+].CC([N-]C(C)C)C.[CH3:9][CH2:10][CH2:11][CH2:12][SnH:13]([CH2:18][CH2:19][CH2:20][CH3:21])[CH2:14][CH2:15][CH2:16][CH3:17].[Cl:22][C:23]1[N:28]=[C:27]([Cl:29])[CH:26]=[CH:25][N:24]=1>C1COCC1>[Cl:22][C:23]1[N:28]=[C:27]([Sn:13]([CH2:12][CH2:11][CH2:10][CH3:9])([CH2:18][CH2:19][CH2:20][CH3:21])[CH2:14][CH2:15][CH2:16... | 1 |
C(C)OC(NC(C(=NNC1=CC(=C(C(=C1)Cl)SC1=NNC(C(=C1)C(C)C)=O)Cl)C#N)=O)=O>ClCCl.C(C)(=O)O.C(C)(=O)[O-].[Na+]>ClC=1C=C(C=C(C1SC1=NNC(C(=C1)C(C)C)=O)Cl)N1N=C(C(NC1=O)=O)C#N | 3 |
[O:1]=[C:2]1[N:6]=[C:5](P(=O)(OCC)OCC)[C:4](=[O:15])[NH:3]1.C([O-])([O-])=O.[K+].[K+].I[CH2:23][CH2:24][CH2:25][CH3:26].[CH2:27]([C:31]1[N:32]([CH2:38][C:39]2[CH:48]=[CH:47][C:42]([C:43]([O:45][CH3:46])=[O:44])=[CH:41][CH:40]=2)[C:33]([CH:36]=O)=[CH:34][N:35]=1)[CH2:28][CH2:29][CH3:30]>CN(C=O)C.O.C(Cl)Cl>[CH2:27]([C:31... | 1 |
Br[C:2]1[CH:3]=[C:4]([CH:7]=[O:8])[S:5][CH:6]=1.[NH:9]1[CH:13]=[CH:12][N:11]=[CH:10]1>[Cu].O>[N:9]1([C:2]2[CH:3]=[C:4]([CH:7]=[O:8])[S:5][CH:6]=2)[CH:13]=[CH:12][N:11]=[CH:10]1 | 1 |
S(Cl)(Cl)=O.CN(C=O)C.[CH2:10]1[C:18]2[C:13](=[CH:14][C:15]([NH:19][C:20](=O)[CH:21]=[CH:22][S:23][C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)=[CH:16][CH:17]=2)[CH2:12][CH2:11]1>C1(C)C=CC=CC=1>[CH2:10]1[C:18]2[C:13](=[CH:14][C:15]([N:19]=[C:20]([S:23][C:24]3[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=3)[CH:21]=[CH:22][S:23... | 1 |
CC=1C=CC=2C(=C3C(=NC2C1)CCCNC3)C>ClC(=O)OCC>C(C)OC(=O)N1CC=2C(=NC=3C=C(C=CC3C2C)C)CCC1 | 3 |
NC1=NC=CC=C1C=O.CN(C1=CC=C(C(=N1)NC1=CC=C(C(=O)OC)C=C1)[N+](=O)[O-])C>O.CS(=O)C.S(=O)([O-])S(=O)[O-].[Na+].[Na+]>NC1=NC=CC=C1C1=NC=2C(=NC(=CC2)N(C)C)N1C1=CC=C(C(=O)OC)C=C1 | 3 |
[CH2:1]([C:5]1[N:9]([CH2:10][C:11]2[CH:16]=[CH:15][C:14]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][C:18]=3[C:23]3[NH:27][N:26]=[N:25][N:24]=3)=[CH:13][CH:12]=2)[N:8]=[C:7]([CH2:28][NH2:29])[N:6]=1)[CH2:2][CH2:3][CH3:4].C(=O)([O-])[O-].[K+].[K+].[C:36](OC(=O)C)(=[O:38])[CH3:37]>O>[CH2:1]([C:5]1[N:9]([CH2:10][C:11]2[CH:16]=[... | 1 |
[CH2:1]([OH:11])[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH3:10].[Na].Br[C:14]1[CH:18]=[CH:17][S:16][CH:15]=1>[Cu]I.O>[CH2:1]([O:11][C:14]1[CH:18]=[CH:17][S:16][CH:15]=1)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH3:10] | 1 |
[CH2:1]([O:8][C:9]([NH:11][C@H:12]1[CH2:16][CH2:15][N:14]([C@@H:17]([CH3:21])[C:18]([OH:20])=O)[C:13]1=[O:22])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Cl.CN(C)CCCN=C=NCC.[CH:35]1[CH:36]=[CH:37]C2N(O)N=[N:41][C:39]=2[CH:40]=1.N1CCCCC1>C(Cl)Cl.C(N(CC)CC)C>[CH3:21][C@H:17]([N:14]1[CH2:15][CH2:16][C@H:12]([NH:11][C... | 1 |
OC1=NC(=C(C(=N1)C)C(=O)OC)C>C(C)(C)N(C(C)C)CC.P(=O)(Cl)(Cl)Cl>ClC1=NC(=C(C(=N1)C)C(=O)OC)C | 3 |
ClC1=C(C(=O)O)C=C(C=N1)C(F)(F)F.CS(=O)(=O)C1=NC=CC(=C1)N>c1ccncc1.P(=O)(Cl)(Cl)Cl>ClC1=C(C(=O)NC2=CC(=NC=C2)S(=O)(=O)C)C=C(C=N1)C(F)(F)F | 3 |
CS(=O)(=O)Cl.OCC1(CC1)CC#N>>C(#N)CC1(CC1)COS(=O)(=O)C | 5 |
C(C)O.Cl.ClC1=CC=C(C=C1)[C@@H]1[C@](N=C2SC(=C(N21)C(C)C)C(=O)N2[C@H](CN[C@H](C2)C)C)(C)C2=CC=C(C=C2)Cl>>ClC1=CC=C(C=C1)[C@@H]1[C@](N=C2SC(=C(N21)C(C)C)C(=O)N2[C@H](CN([C@H](C2)C)C)C)(C)C2=CC=C(C=C2)Cl | 5 |
[H-].[Na+].[NH:3]1[CH:7]=[CH:6][CH:5]=[N:4]1.[Br:8][C:9]1[CH:14]=[C:13]([F:15])[C:12](F)=[CH:11][C:10]=1[F:17]>CN(C=O)C.CCOC(C)=O>[Br:8][C:9]1[C:10]([F:17])=[CH:11][C:12]([N:3]2[CH:7]=[CH:6][CH:5]=[N:4]2)=[C:13]([F:15])[CH:14]=1 | 2 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.COC(COC1=CC=C(C=C1)N)=O>>COC(COC1=CC=C(C=C1)N=C=O)=O | 5 |
[NH2:1][C:2]([NH2:4])=[O:3].[P:5](=[O:9])([OH:8])([OH:7])[OH:6]>>[P:5](=[O:6])([OH:9])([OH:8])[OH:7].[NH2:1][C:2]([NH2:4])=[O:3] | 1 |
Cl[C:2]([O:4][CH2:5][CH:6]=[CH2:7])=[O:3].[Cl:8][C:9]1[C:18]2[N:17]([CH3:19])[O:16][C@H:15]3[NH:20][C@H:21]([C:23]([O:25][C@@H:26]4[C@:35]5([OH:36])[C@@H:30]([C@H:31]([CH:38]([CH3:40])[CH3:39])[CH2:32][CH2:33][CH:34]5[CH3:37])[CH:29]=[C:28]([CH3:41])[CH:27]4[OH:42])=[O:24])[CH2:22][C@@:14]3([OH:43])[C:13]=2[CH:12]=[CH:... | 1 |
[F:1][C:2]1[CH:8]=[CH:7][C:5]([NH2:6])=[C:4]([O:9][CH3:10])[CH:3]=1.C1C(=O)N([Br:18])C(=O)C1>CN(C=O)C.O>[Br:18][C:7]1[CH:8]=[C:2]([F:1])[CH:3]=[C:4]([O:9][CH3:10])[C:5]=1[NH2:6] | 2 |
BrC1C=CC(O)=C(C2C=CC3C(=CC=C(C4N(C5CCCCC5)C5C=CC(C(O)=O)=CC=5N=4)C=3)N=2)C=1.C([O:39][C:40]([C:42]1[CH:65]=[CH:64][C:45]2[N:46]([CH:58]3[CH2:63][CH2:62][CH2:61][CH2:60][CH2:59]3)[C:47]([C:49]3[CH:54]=[CH:53][C:52]([NH2:55])=[C:51]([CH:56]=O)[CH:50]=3)=[N:48][C:44]=2[CH:43]=1)=[O:41])C.[CH3:66][O:67][C:68]1[CH:69]=[C:70... | 2 |
BrC=1C=C(C=CC1)C1(CC1)C(=O)OCC>O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.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(C)(=O)[O-].[K+]>C(C)OC(=O)C1(CC1)C1=CC(=CC=C1)B1OC(C(O1)(C)C)(C)C | 3 |
[N:1]1[C:10]2[CH:9]([NH:11][CH2:12][CH2:13][CH2:14][CH2:15][N:16]3[C:24](=[O:25])[C:23]4[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=4)[C:17]3=[O:26])[CH2:8][CH2:7][CH2:6][C:5]=2[CH:4]=[CH:3][CH:2]=1.C(O[BH-](O[C:37](=O)[CH3:38])OC(=O)C)(=O)C.[Na+]>C(Cl)Cl>[N:11]1[C:9]2=[C:10]3[C:5](=[CH:6][CH:7]=[CH:8]2)[CH2:4][CH2:3][CH2:2]... | 1 |
Br[C:2]1[CH:3]=[N:4][CH:5]=[C:6]2[C:11]=1[N:10]=[C:9]([C:12]([NH:14][CH2:15][CH2:16][O:17][CH3:18])=[O:13])[CH:8]=[CH:7]2.[CH3:19][O:20][C:21]1[CH:26]=[CH:25][C:24](B(O)O)=[CH:23][CH:22]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>O1CCOCC1.O.C1(P([C-]2C=CC=C2)C2C=CC=CC=2)C=CC=CC=1.[C-]1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=C1.[Fe+2].[Pd](... | 2 |
C(CCCCC)SC1=C(N(C=N1)COCC[Si](C)(C)C)C=1C=NC=CC1>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>C(CCCCC)SC1=C(NC=N1)C=1C=NC=CC1 | 3 |
Cl.Cl.[N:3]1([CH2:9][CH2:10][CH2:11][O:12][C:13]2[CH:22]=[C:21]3[C:16]([CH2:17][CH2:18][NH:19][CH2:20]3)=[CH:15][CH:14]=2)[CH2:8][CH2:7][CH2:6][CH2:5][CH2:4]1.CCN(CC)CC.[CH:30]([N:33]=[C:34]=[O:35])([CH3:32])[CH3:31]>CN(C)C1C=CN=CC=1.C(Cl)Cl>[CH:30]([NH:33][C:34]([N:19]1[CH2:18][CH2:17][C:16]2[C:21](=[CH:22][C:13]([O:1... | 1 |
[O:1]1[CH2:5][CH2:4][C:3]([C:6]2[C:7]([CH3:26])=[C:8]([CH:19]=[CH:20][C:21]=2[S:22]([CH3:25])(=[O:24])=[O:23])[C:9]([C:11]2[CH:12]=[N:13][N:14]([CH2:17][CH3:18])[C:15]=2[OH:16])=[O:10])=[N:2]1.C(=O)([O-])[O-].[K+].[K+].[CH2:33](Br)[C:34]([C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)=[O:35]>CN(C=O)C>[O:1]1[CH2:5][CH2:... | 1 |
ClC1=NC(=C2N=CN(C2=N1)C(C)C)Cl.N1C=C(C=2C=NC=CC21)CCN>C(C)(C)N(C(C)C)CC.CC(C)O>ClC1=NC(=C2N=CN(C2=N1)C(C)C)NCCC1=CNC2=C1C=NC=C2 | 3 |
C(C)(C)(C)OC(=O)N1C[C@H](N([C@H](C1)C)CC(=O)OC)C>ClCCl.Cl.O1CCOCC1>C[C@H]1N([C@H](CNC1)C)CC(=O)OC | 3 |
C(C)OC(=O)C1(CC1)C1=CC=C(C=C1)C1=CC=C(C=C1)C=1SC(=CC1NC(=O)O[C@H](C)C1=CC=C(C=C1)F)Cl>[OH-].[Na+].C(C)(C)O>ClC1=CC(=C(S1)C1=CC=C(C=C1)C1=CC=C(C=C1)C1(CC1)C(=O)O)NC(=O)O[C@H](C)C1=CC=C(C=C1)F | 3 |
FC(CCC)(F)C1=CC=C(C=C1)I>>FC(CCC)(F)C1=CC=C(C=O)C=C1 | 5 |
BrC=1SC(=CN1)Br.N1(CCCC1)C1(CCNCC1)CCO>>BrC1=CN=C(S1)N1CCC(CC1)(N1CCCC1)CCO | 5 |
COC=1C=C(C=CC1)C=1C=C2C(=NC(=NC2=CC1)C=1C=NC=CC1)NC>CO[H].ClCCl.C([O-])([O-])=O.[K+].[K+].B(Br)(Br)Br.C(O)([O-])=O.[Na+]>CNC1=NC(=NC2=CC=C(C=C12)C=1C=C(C=CC1)O)C=1C=NC=CC1 | 3 |
CCN=C=NCCCN(C)C.C1C=CC2N(O)N=NC=2C=1.[F:22][C:23]1[CH:28]=[C:27]([I:29])[CH:26]=[CH:25][C:24]=1[NH:30][C:31]1[C:39]([C:40]([OH:42])=O)=[C:38]2[N:34]([CH2:35][CH2:36][CH2:37]2)[C:33](=[O:43])[CH:32]=1.[CH:44]([O:46][CH2:47][CH2:48][O:49][NH2:50])=[CH2:45]>CN(C=O)C.O>[CH:44]([O:46][CH2:47][CH2:48][O:49][NH:50][C:40]([C:3... | 2 |
BrC1=CNC2=NC=C(C=C21)NC(OCC2=CC=CC=C2)=O>>BrC1=CN(C2=NC=C(C=C21)NC(OCC2=CC=CC=C2)=O)S(=O)(=O)C2=CC=C(C)C=C2 | 5 |
CN1N=C(C=C1)N.C1(=CC=CC=C1)OC(NC1=CC=C(C=C1)C1=NC(=NC=2OC(CN(C(C21)=O)C2CCOCC2)(C)C)N2CC1CCC(C2)O1)=O>>CC1(CN(C(C2=C(O1)N=C(N=C2C2=CC=C(C=C2)NC(=O)NC2=NN(C=C2)C)N2CC1CCC(C2)O1)=O)C1CCOCC1)C | 5 |
Br.FC1=C(C=C(C(=C1)N1N=C(N=C1)C)OC)NC(=N)SCC=C.ClCCCCC(C(=O)O)C1=CC=C(C=C1)OC(F)(F)F>C(C)(C)N(C(C)C)CC.NN.CN1CCOCC1>ClCCCCC(C1=CC=C(C=C1)OC(F)(F)F)C1=NC(=NN1)NC1=C(C=C(C(=C1)OC)N1N=C(N=C1)C)F | 3 |
FC1=CC=C(CN)C=C1.C(C)OC(=O)C=1N=C(N(C(C1O)=O)C)N1CCN(CC1)CCO>>FC1=CC=C(C=C1)CNC(=O)C=1N=C(N(C(C1O)=O)C)N1CCN(CC1)CCO | 5 |
NC1=C(C=O)C(=CC=C1)Cl.FC=1C=C(C[Mg]Br)C=CC1F>C(C)(=O)OCC.CCCCCC.CCCC(C)C.CCC(C)CC>NC1=C(C(=CC=C1)Cl)C(CC1=CC(=C(C=C1)F)F)O | 3 |
BrC1=C(C(N(C=C1)CC1CC1)=O)C#N.FC1=C(OC2=C(C(=NC=C2)C)C)C=CC(=C1)B1OC(C(O1)(C)C)(C)C>O1CCOCC1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C(O)([O-])=O.[Na+]>C1(CC1)CN1C(C(=C(C=C1)C1=CC(=C(C=C1)OC1=C(C(=NC=C1)C)C)F)C#N)=O | 3 |
[CH2:1]([O:8][C:9]([NH:11][C@H:12]([C:25]([OH:27])=O)[CH2:13][CH2:14][CH2:15][CH2:16][NH:17][C:18]([O:20][C:21]([CH3:24])([CH3:23])[CH3:22])=[O:19])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[CH2:28]([NH2:35])[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1.OC1C2N=NNC=2C=CC=1.C1(N=C=NC2CCCCC2)CCCCC1>CN(C=O)C.CCOCC>... | 1 |
FC1=C(C(=O)O)C=C(C=C1)[N+](=O)[O-]>CO[H].Cl.C(C)(=O)OCC>FC1=C(C(=O)OC)C=C(C=C1)[N+](=O)[O-] | 3 |
IC1CCC2C(OC1C2)=O>O.C1CCCO1.Cl>O[C@@H]1C[C@@H](CC[C@H]1I)C(=O)O | 3 |
Cl.C1(CC1)NC.C(CCC)(=O)N>CO[H].C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl.C(O)([O-])=O.[Na+]>C1(CC1)N(C)CC1=C(C=C(C=C1)C1=CC=C2C(N(C=NC2=C1)CC[C@](C(=O)NOC1OCCCC1)(S(=O)(=O)C)C)=O)F | 3 |
C(C)(C)(C)OC(=O)N1C[C@@H](CCC1)N.ClC1=NN=C(C2=CC=CC=C12)Cl>C(C)(C)N(C(C)C)CC.CN1C(CCC1)=O>ClC1=NN=C(C2=CC=CC=C12)N[C@H]1CN(CCC1)C(=O)OC(C)(C)C | 3 |
C(C)I.OC=1C=C(C=O)C=CC1O>N(C)(C)C=O.O.C(C)(=O)OCC.[H-].[Na+]>C(C)OC1=C(C=C(C=O)C=C1)O | 3 |
BrCCCOCC1=CC=CC=C1.BrC1=CC(=C(C=C1)O)OCCCOC>>C(C1=CC=CC=C1)OCCCOC1=C(C=C(C=C1)Br)OCCCOC | 5 |
[CH2:1]([Li])[CH2:2][CH2:3][CH3:4].C(NC(C)C)(C)C.[Cl:13][C:14]([Cl:25])([Cl:24])[C@H:15]1[O:22][C:21](=[O:23])[C@H]2[N:16]1[CH2:17]CC2.IC>O1CCCC1.O>[CH3:4][C@@:3]12[CH2:2][CH2:1][CH2:17][N:16]1[C@@H:15]([C:14]([Cl:25])([Cl:24])[Cl:13])[O:22][C:21]2=[O:23] | 1 |
[CH3:1][C:2](=C)[CH2:3][C:4]1[CH:5]=[CH:6][C:7]2[O:11][CH2:10][CH2:9][C:8]=2[CH:12]=1.N1C=CC=CC=1.[O:20]=[O+][O-].NC(N)=S>C(Cl)Cl.CO>[O:11]1[C:7]2[CH:6]=[CH:5][C:4]([CH2:3][C:2](=[O:20])[CH3:1])=[CH:12][C:8]=2[CH2:9][CH2:10]1 | 1 |
C1N2CN3CN1CN(C2)C3.C(C1=CC=CC=C1)NCC(=O)O.ClC=1C=C(C=C(C1)Cl)N1C(N(\C(\C1=O)=C\C1=CC=C(C#N)C=C1)C)=O>C1(=CC=CC=C1)C.CN1C(CCC1)=O>C(C1=CC=CC=C1)N1C[C@]2(C(N(C(N2C)=O)C2=CC(=CC(=C2)Cl)Cl)=O)[C@@H](C1)C1=CC=C(C#N)C=C1 | 3 |
COC=1C=C(C=CC1OC)C1CC(CCC1[N+](=O)[O-])OC(C)=O>>NC1C(CC(CC1)OC(C)=O)C1=CC(=C(C=C1)OC)OC | 5 |
[OH:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][CH:9]=1)[CH:5]=[O:6].C(=O)([O-])[O-].[K+].[K+].Br[CH2:17][CH2:18][CH3:19].O>CN(C=O)C>[CH2:17]([O:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][CH:9]=1)[CH:5]=[O:6])[CH2:18][CH3:19] | 1 |
[B-](F)(F)(F)F.CN(C)C(=[N+](C)C)ON1C(=O)CCC1=O.C(C)N(C(CN1C(=CC2=CC=CC=C12)C(=O)N[C@@H]1CC[C@H](CC1)C(=O)NCCCCCC(=O)O)=O)C1=CC(=CC=C1)CC>ClCCl.C(C)(C)N(C(C)C)CC>C(C)N(C(CN1C(=CC2=CC=CC=C12)C(=O)N[C@@H]1CC[C@H](CC1)C(=O)NCCCCCC(=O)ON1C(CCC1=O)=O)=O)C1=CC(=CC=C1)CC | 3 |
BrC1=CC=C(C=C1)C1=NN(C(CC2=C1C=C(C(=C2)OC)OC)C)C(=O)NC.C12NC(C(CC1)C2)=O>[Cu]I.O1CCOCC1.CN(CCN)C.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>COC=1C(=CC2=C(CC(N(N=C2C2=CC=C(C=C2)N2C3CCC(C2=O)C3)C(=O)NC)C)C1)OC | 3 |
CN1CCN(CC1)C1=CC=C(N)C=C1.CN1N=C(C=C1CNC=1C=C(C(=O)C2=CC=C3C(C(NC3=C2)=O)=CO)C=CC1)C>>CN1N=C(C=C1CNC=1C=C(C(=O)C2=CC=C3/C(/C(NC3=C2)=O)=C/NC2=CC=C(C=C2)N2CCN(CC2)C)C=CC1)C | 5 |
CN(S(=O)(=O)N)C.BrC1=NC=CC(=N1)Br>O1CCOCC1.[Pd].[Pd].O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.O=C(\C=C\c1ccccc1)\C=C\c2ccccc2.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+]>BrC1=NC(=NC=C1)NS(=O)(=O)N(C)C | 3 |
COC(C1=CC=C(C=C1)C(CNC(=O)C1(CC1)C1=CC=C(C=C1)Cl)NC(=O)OC(C)(C)C)=O>CO[H].[OH-].[Na+]>C(C)(C)(C)OC(=O)NC(CNC(=O)C1(CC1)C1=CC=C(C=C1)Cl)C1=CC=C(C(=O)O)C=C1 | 3 |
C1NC[C@@H]2[C@H]3[C@H]4[C@@H]([C@@H]([C@H]12)C=C3)C4>ClCCl.I(=O)(=O)C1=C(C(=O)O)C=CC=C1.[O-]S(=O)(=S)[O-].[Na+].[Na+]>C1N=C[C@H]2[C@@H]3[C@@H]4[C@H]([C@H]([C@@H]12)C=C3)C4 | 3 |
BrC1=CC=C(CO)C=C1.C(C)(C)(C)OC(N[C@H](C(=O)N(CC=1SC=CC1)CC=1SC=CC1)CCCCN)=O>C1(=CC=CC=C1)C.C1CCCO1.C(C)(C)N(C(C)C)CC.C(=O)(Cl)Cl>C(C)(C)(C)OC(N[C@H](C(=O)N(CC=1SC=CC1)CC=1SC=CC1)CCCCNC(=O)OCC1=CC=C(C=C1)Br)=O | 3 |
BrC=1C=CC(=C(C1)[C@@](CO[Si](C)(C)C(C)(C)C)(C)N(C(CCCl)=O)CC1=CC=C(C=C1)OC)F>C1CCCO1.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC>BrC=1C=CC(=C(C1)[C@@]1(COCCC(N1CC1=CC=C(C=C1)OC)=O)C)F | 3 |
[CH3:1][C:2]1[CH:3]=[C:4]([NH:23][C:24](=O)[O:25]C2C=CC=CC=2)[CH:5]=[CH:6][C:7]=1[O:8][C:9]1[C:14]([C:15]2[CH:20]=[CH:19][N:18]=[C:17]([NH:21][CH3:22])[N:16]=2)=[CH:13][CH:12]=[CH:11][N:10]=1.[CH3:33][N:34]1[CH2:39][CH2:38][N:37]([C:40]2[CH:45]=[CH:44][C:43]([C:46]([F:49])([F:48])[F:47])=[CH:42][C:41]=2[NH2:50])[CH2:36... | 1 |
C([O:3][C:4]([C:6]1[C:14]2[CH2:13][CH2:12][N:11]([C:15]([O:17][C:18]([CH3:21])([CH3:20])[CH3:19])=[O:16])[CH2:10][C:9]=2[S:8][C:7]=1[NH2:22])=O)C.C(O)(=O)C.[CH:27](N)=[NH:28]>CN(C=O)C>[C:18]([O:17][C:15]([N:11]1[CH2:10][C:9]2[S:8][C:7]3[N:22]=[CH:27][NH:28][C:4](=[O:3])[C:6]=3[C:14]=2[CH2:13][CH2:12]1)=[O:16])([CH3:21]... | 1 |
[CH2:1]([C@H:6]1[CH2:11][CH2:10][C@H:9](/[CH:12]=[CH:13]/[C:14](OCC)=[O:15])[CH2:8][CH2:7]1)[CH2:2][CH2:3][CH2:4][CH3:5].[H-].C([Al+]CC(C)C)C(C)C.Cl.O>ClCCl.CCCCCC>[CH2:1]([C@H:6]1[CH2:11][CH2:10][C@H:9](/[CH:12]=[CH:13]/[CH2:14][OH:15])[CH2:8][CH2:7]1)[CH2:2][CH2:3][CH2:4][CH3:5] | 1 |
Cl.Cl.[NH2:3][CH:4]1[CH2:9][CH2:8][CH:7]([NH:10][C:11]2[C:20]3[C:15](=[CH:16][CH:17]=[C:18]([Cl:21])[N:19]=3)[N:14]=[CH:13][C:12]=2[C:22](=[O:24])[CH3:23])[CH2:6][CH2:5]1.[C:25]([O:29][C:30]([NH:32][CH:33]([CH:37]([CH3:39])[CH3:38])[C:34](O)=[O:35])=[O:31])([CH3:28])([CH3:27])[CH3:26]>>[C:25]([O:29][C:30](=[O:31])[NH:3... | 1 |
FC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F>>CN(C1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F)C | 5 |
[CH3:1][O:2][C:3]1[N:10]=[C:9]([CH3:11])[C:8]([CH2:12][CH3:13])=[CH:7][C:4]=1[CH:5]=[O:6].C[Si]([C:18]#[N:19])(C)C.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(OCC)C.[I-].[Zn+2].[I-]>[CH3:1][O:2][C:3]1[C:4]([CH:5]([OH:6])[CH2:18][NH2:19])=[CH:7][C:8]([CH2:12][CH3:13])=[C:9]([CH3:11])[N:10]=1 | 1 |
Cl[CH2:2][N:3]1[CH:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:5]=[N:4]1.[F:12][C:13]([F:22])([F:21])[CH2:14][CH2:15][CH:16]([C:19]#[N:20])[C:17]#[N:18].C(=O)([O-])[O-].[K+].[K+].O>CN(C)C=O>[F:9][C:8]([F:11])([F:10])[C:6]1[CH:5]=[N:4][N:3]([CH2:2][C:16]([CH2:15][CH2:14][C:13]([F:12])([F:21])[F:22])([C:17]#[N:18])[C:19]#[N:... | 1 |
IC1=NN(C=C1C=O)C1OCCCC1.C(C)C12C=C(CC(CC1)(O2)CC)B2OC(C(O2)(C)C)(C)C>O.O1CCOCC1.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].P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>C(C)C12C=C(CC(CC1)(O2)CC)C=2C(=NN(C2)C2OCCCC2)C=O | 3 |
[CH3:1][C:2]([C:4]1[CH:5]=[CH:6][C:7]([OH:10])=[CH:8][CH:9]=1)=[O:3].[O:11]1[CH:16]=[CH:15][CH2:14][CH2:13][CH2:12]1.O>C(Cl)Cl.C1(C)C=CC(S(O)(=O)=O)=CC=1>[O:11]1[CH2:16][CH2:15][CH2:14][CH2:13][CH:12]1[O:10][C:7]1[CH:8]=[CH:9][C:4]([C:2](=[O:3])[CH3:1])=[CH:5][CH:6]=1 | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([C:8]#[CH:9])=[CH:4][CH:3]=1.[I:10][C:11]1[CH:18]=[CH:17][C:14]([CH2:15][SH:16])=[CH:13][CH:12]=1.[Na]>>[F:1][C:2]1[CH:7]=[CH:6][C:5](/[CH:8]=[CH:9]\[CH:15]([S:16][CH:15](/[CH:9]=[CH:8]\[C:5]2[CH:6]=[CH:7][C:2]([F:1])=[CH:3][CH:4]=2)[C:14]2[CH:17]=[CH:18][C:11]([I:10])=[CH:12][CH:13]=2)[C:... | 1 |
ClC=1C=C(C(=C(C1)C(C)NC=1C=C(C=CC1S(=O)(=O)C)N1CCC(CC1)N(C)C)OC)OC>C(C)OCC.ClCCl.Cl>Cl.ClC=1C=C(C(=C(C1)C(C)NC=1C=C(C=CC1S(=O)(=O)C)N1CCC(CC1)N(C)C)OC)OC | 3 |
C[Sn](C)(C)Cl.BrC=1SC(=C(C1F)F)Br>C1CCCO1.C(CCC)[Li]>FC1=C(SC(=C1F)[Sn](C)(C)C)[Sn](C)(C)C | 3 |
Cl.[Cl:2][C:3]1[CH:4]=[N+:5]([O-:35])[CH:6]=[C:7]([Cl:34])[C:8]=1[CH2:9][C@@H:10]([C:19]1[CH:24]=[CH:23][C:22]([O:25][CH:26]([F:28])[F:27])=[C:21]([O:29][CH2:30][CH:31]2[CH2:33][CH2:32]2)[CH:20]=1)[O:11][C:12]([C@H:14]1[NH:18][CH2:17][CH2:16][S:15]1)=[O:13].[CH3:36][N:37]([CH3:50])[C:38]([C:40]1[CH:41]=[C:42]([S:46](Cl... | 2 |
I[C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[C:7]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[CH:8]([C:12]([F:15])([F:14])[F:13])[O:9]2)=[CH:4][CH:3]=1.[CH3:21][CH:22]([CH3:25])[CH:23]=[CH2:24]>>[CH3:21][CH:22]([CH3:25])[CH2:23][CH2:24][C:2]1[CH:11]=[C:10]2[C:5]([CH:6]=[C:7]([C:16]([O:18][CH2:19][CH3:20])=[O:17])[CH:8]([C:12]([F:15]... | 1 |
[Br-].C[Mg+].C(C)(C)(C)OC(=O)N1CC(C(CC1)=O)F>C1CCCO1.[Cl-].[NH4+]>FC1CN(CCC1(C)O)C(=O)OC(C)(C)C | 3 |
C(=O)C1=CC=C(C=C1)B(O)O.ClC1=NC=C(C=N1)CC>C1(=CC=CC=C1)C.CCO[H].C([O-])([O-])=O.[Na+].[Na+].[Pd](Cl)Cl.C1(=CC=CC=C1)P(CCCCP(C1=CC=CC=C1)C1=CC=CC=C1)C1=CC=CC=C1>C(C)C=1C=NC(=NC1)C1=CC=C(C=O)C=C1 | 3 |
S(Cl)(C1C=CC(C)=CC=1)(=O)=O.O[CH:13]1[CH2:17][CH:16]([NH:18][C:19](=[O:28])[O:20][CH2:21][C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[CH:15]([CH2:29][OH:30])[CH2:14]1.N1C=CC=CC=1>C1(C)C=CC=CC=1>[CH:13]12[CH2:14][CH:15]([CH:16]([NH:18][C:19](=[O:28])[O:20][CH2:21][C:22]3[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=3)[CH2:17... | 1 |
C1(CC1)C(=O)O.NC1=C(C=CC=C1)C=1N=C(NC1)[C@@H]1CCC2CC(=CC(N12)=O)C1=C(C(=CC=C1N1N=NN=C1)Cl)F>c1ccncc1.CCN=C=NCCCN(C)C>ClC=1C(=C(C(=CC1)N1N=NN=C1)C1=CC(N2[C@@H](CC[C@H]2C1)C=1NC=C(N1)C1=C(C=CC=C1)NC(=O)C1CC1)=O)F | 3 |
C(#N)C1=CC=C2C(=C(NC2=C1)N(C1=CC(=C(C=C1)CC)F)CC)C(=O)OC>CCCCCC.C1(=CC=CC=C1)OC1=CC=CC=C1>C(C)C=1C=C2C(C3=C(N(C2=CC1F)CC)NC=1C=C(C=CC13)C#N)=O | 3 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][C:3]=1[C@H:9]1[CH2:13][CH2:12][CH2:11][N:10]1[C:14]1[CH:19]=[CH:18][N:17]2[N:20]=[CH:21][C:22]([C:23]#[CH:24])=[C:16]2[N:15]=1.[N:25]([CH:28]1[CH2:33][CH2:32][CH2:31][N:30]([C:34]([O:36][C:37]([CH3:40])([CH3:39])[CH3:38])=[O:35])[CH2:29]1)=[N+:26]=[N-:27].O.[NH4+].[OH-]>CC(O)... | 2 |
C(C=CC1=CC=CC=C1)(=O)Cl>>C(C=CC1=CC=CC=C1)(=O)OC1=CC=C(C=C1)OC(C=C)=O | 5 |
ClC=1C=C(C(=O)O)C=CC1.BrCC(=O)C1=CC=C(C=C1)SC>>BrCC(=O)C1=CC=C(C=C1)S(=O)C | 5 |
ClC1=C(C(=CC=C1)OC)C(CN(C(=O)C=1C=NN(C1C(F)(F)F)[C@@H]1CC[C@H](CC1)C(=O)OCC)CC1=CC(=CC(=C1)F)F)=O>ClCCl.B(Br)(Br)Br>ClC1=C(C(=CC=C1)O)C(CN(C(=O)C=1C=NN(C1C(F)(F)F)[C@@H]1CC[C@H](CC1)C(=O)OCC)CC1=CC(=CC(=C1)F)F)=O | 3 |
C(C)(C)(C)OC(=O)N1CC(CCC1)C(=O)O.N(C)OC>ClCCl.CCN(CC)CC.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>CON(C(=O)C1CN(CCC1)C(=O)OC(C)(C)C)C | 3 |
[CH2:1]([C:3]1[CH:24]=[CH:23][CH:22]=[C:21]([CH3:25])[C:4]=1[CH2:5][NH:6][C:7]1[C:12]2[N:13]=[C:14]([CH3:17])[N:15]([CH3:16])[C:11]=2[CH:10]=[C:9]([C:18](O)=[O:19])[N:8]=1)[CH3:2].F[B-](F)(F)F.N1(O[C:41](N(C)C)=[N+:42](C)[CH3:43])C2C=CC=CC=2N=N1.CNC.O>ClCCl>[CH3:41][N:42]([CH3:43])[C:18]([C:9]1[N:8]=[C:7]([NH:6][CH2:5]... | 2 |
Br[C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[CH2:4][CH2:5][NH:6][CH:7]2[CH3:12].B(O)O>>[CH3:12][CH:7]1[C:8]2[C:3](=[C:2]([C:4]3[CH:5]=[N:6][CH:7]=[CH:8][CH:3]=3)[CH:11]=[CH:10][CH:9]=2)[CH2:4][CH2:5][NH:6]1 | 1 |
COC=1C=C2C(CC(C2=CC1)=O)CCC.C(C)C1(OCCO1)CC=O>CCO[H].[HH].[Pd].[OH-].[K+]>C(C)C1(OCCO1)CCC1C(C2=CC=C(C=C2C1CCC)OC)=O | 3 |
ClC1=C(NC(=C1C#N)C)C(=O)N[C@H]1[C@H](CN(CC1)C(=O)OCC)OC>>ClC1=C(NC(=C1C#N)C)C(=O)N[C@H]1[C@H](CNCC1)OC | 5 |
[C:1]1(OC(=O)CCC)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[OH-:13].[K+].[O:15]1[CH2:19][CH2:18][CH2:17][CH2:16]1>CO>[C:1]1([CH:18]([CH2:17][CH3:16])[C:19]([OH:15])=[O:13])[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1 | 1 |
[C:1]([N:5]1[CH:9]=[C:8]([NH:10][C:11]([C:13]2[CH:14]=[C:15]([C@@H:19]3[CH2:21][C@H:20]3[NH:22]C(=O)OC(C)(C)C)[CH:16]=[CH:17][CH:18]=2)=[O:12])[CH:7]=[N:6]1)([CH3:4])([CH3:3])[CH3:2].[ClH:30].CO>CO>[ClH:30].[ClH:30].[NH2:22][C@@H:20]1[CH2:21][C@H:19]1[C:15]1[CH:14]=[C:13]([CH:18]=[CH:17][CH:16]=1)[C:11]([NH:10][C:8]1[C... | 2 |
[N+](=O)([O-])C1=C(C=CC=C1)S(=O)(=O)Cl.N[C@H](CO)CC>ClCCl.c1ccncc1>C(C)C1[N@](C1)S(=O)(=O)C1=C(C=CC=C1)[N+](=O)[O-] | 3 |
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