smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
Br[C:2]1[CH:3]=[CH:4][C:5]([CH2:21][CH3:22])=[C:6]([CH:8]2[C:18](=[O:19])[CH2:17][C:11]3([CH2:16][CH2:15][O:14][CH2:13][CH2:12]3)[CH2:10][C:9]2=[O:20])[CH:7]=1.[Br:23][C:24]1[CH:29]=[CH:28][C:27]([OH:30])=[C:26]([F:31])[CH:25]=1.C(=O)([O-])[O-].[Cs+].[Cs+].Cl>C1(C)C=CC=CC=1.FC(F)(F)S([O-])(=O)=O.[Cu+2].FC(F)(F)S([O-])(... | 1 |
ClC=1C=C(C(=NC1)OC)NC1=CC=C(C=N1)N1[C@H](CN(CC1)C(=O)OC(C)(C)C)C>>ClC=1C=C(C(NC1)=O)NC1=NC=C(C=C1)N1[C@H](CNCC1)C | 5 |
ClC(=O)OCC1=CC=CC=C1.C(C)(C)(C)OC(N[C@H]([C@@H](CNCC(CCC#N)(C)C)O)CC1=CC=CC=C1)=O>>C(C1=CC=CC=C1)OC(N(CC(CCC#N)(C)C)C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OC(C)(C)C)O)=O | 5 |
COC1=CC=C(C=C1)CCC(=O)O.IN1C(=O)N(C(=O)C1(C)C)C>>ICCC1=CC=C(C=C1)OC | 5 |
[F:1][C:2]1[CH:7]=[C:6]([F:8])[CH:5]=[CH:4][C:3]=1[C@@:9]([OH:38])([CH2:32]OS(C)(=O)=O)[C@H:10]([N:12]1[CH:16]=[CH:15][N:14]([C:17]2[CH:22]=[CH:21][C:20]([O:23][CH2:24][C:25]([F:30])([F:29])[CH:26]([F:28])[F:27])=[CH:19][CH:18]=2)[C:13]1=[O:31])[CH3:11].[NH:39]1[CH:43]=[N:42][CH:41]=[N:40]1.C(=O)([O-])[O-].[K+].[K+]>CN... | 1 |
[O:1]=[C:2]1[NH:7][N:6]=[C:5]([N:8]2[CH2:13][CH2:12][CH:11]([C:14]([OH:16])=O)[CH2:10][CH2:9]2)[CH:4]=[CH:3]1.[Cl:17][C:18]1[C:26]2[C:21](=[CH:22][C:23]([S:27]([N:30]3[CH2:35][CH2:34][NH:33][CH2:32][CH2:31]3)(=[O:29])=[O:28])=[CH:24][CH:25]=2)[NH:20][CH:19]=1.C(N(C(C)C)CC)(C)C.F[B-](F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2C=CC=... | 2 |
C1COCCN1.BrC(C(=O)C1(CCOCC1)C(=O)OC)Br>C1CCCO1>N1(CCOCC1)C(C(=O)C1(CCOCC1)C(=O)OC)N1CCOCC1 | 3 |
BrC=1N=CNC1>[Cu]I.C[O-].[Na+]>COC=1N=CNC1 | 3 |
C(C)(C)(C)[Si](OCC#C)(C)C.ClC1=NC(=CC(=C1)C=1C=C(C=CC1C)NC(C1=CC(=NC=C1)C(F)(F)F)=O)N1CCOCC1>>[Si](C)(C)(C(C)(C)C)OCC#CC1=NC(=CC(=C1)C=1C=C(C=CC1C)NC(=O)C1=CC(=NC=C1)C(F)(F)F)N1CCOCC1 | 5 |
FC1=CC=C(C=C1)[N+](=O)[O-].C(C)(C)(C)OC(=O)N1[C@@H](CNCC1)C>>C[C@H]1N(CCN(C1)C1=CC=C(C=C1)[N+](=O)[O-])C(=O)OC(C)(C)C | 5 |
C(OC(=O)[NH:7][C:8]1([C:11]2[NH:12][CH:13]=[C:14]([C:16]([F:19])([F:18])[F:17])[N:15]=2)[CH2:10][CH2:9]1)(C)(C)C.[C:21]([OH:27])([C:23]([F:26])([F:25])[F:24])=[O:22]>C(Cl)Cl>[F:19][C:16]([F:17])([F:18])[C:14]1[N:15]=[C:11]([C:8]2([NH2:7])[CH2:10][CH2:9]2)[NH:12][CH:13]=1.[C:21]([OH:27])([C:23]([F:26])([F:25])[F:24])=[O... | 1 |
C(CCCCCCCCCCCCCCC)(=O)OC.OC(CNCCCCCCCCCCCCCCCC)CO>[OH-].[K+]>OC(CN(C(CCCCCCCCCCCCCCC)=O)CCCCCCCCCCCCCCCC)CO | 3 |
N1=C(C=CC=C1)C=O.Cl.Cl.N1(CCNCC1)C1=CC=C(C=N1)C=1C=2N(C=C(C1)OCC(F)(F)F)N=CC2C#N>C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].ClCCCl>N1=C(C=CC=C1)CN1CCN(CC1)C1=CC=C(C=N1)C=1C=2N(C=C(C1)OCC(F)(F)F)N=CC2C#N | 3 |
CC(C)([O-])C.[K+].[NH:7]1[CH2:12][CH2:11][O:10][CH2:9][CH2:8]1.Br[C:14]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[N:16]([CH2:23][C:24]2[CH:29]=[CH:28][C:27]([Cl:30])=[C:26]([Cl:31])[CH:25]=2)[C:15]=1[C:32]([O:34][C:35]([CH3:38])([CH3:37])[CH3:36])=[O:33].O>C1(C)C=CC=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1... | 1 |
C(C1=CC=CC=C1)N(C(CBr)=O)C(C)C1CCC1>CCO[H].N>NCC(=O)N(C(C)C1CCC1)CC1=CC=CC=C1 | 3 |
CC=1C(=NC=C(C1)NC(C(=O)N1C(CCC(C1)C)C1=CSC=C1)=O)NC(OC(C)(C)C)=O>Cl.O1CCOCC1>NC1=C(C=C(C=N1)NC(C(=O)N1[C@H](CC[C@@H](C1)C)C1=CSC=C1)=O)C | 3 |
C(C)OC([C@@](C(=O)O)(CCC)CC#N)=O>C1CCCO1.[Na+].[BH4-].C(C)(=O)O.CN1CCOCC1>C(C)OC([C@](CCC)(CO)CC#N)=O | 3 |
C(=O)(OC(C)(C)C)N1CC(C1)C(=O)O.Cl.NC1CCN(CC1)C1=NC=C(C=N1)C=1C=CC=2N(C1)C(=C(N2)CC)N(C=2SC(=C(N2)C2=CC=C(C=C2)F)C#N)C>O.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>C(#N)C1=C(N=C(S1)N(C1=C(N=C2N1C=C(C=C2)C=2C=NC(=NC2)N2CCC(CC2)NC(=O)C2CN(C2)C(=O)OC(C)(C)C)CC)C)C2=CC=C(C=C2)F | 3 |
CN1C=CC=2C1=CC=C1C(=NC(=NC21)C2=CC=C(C(=O)OC)C=C2)N2CCOCC2>O.C1CCCO1.CO[H].[OH-].[Na+]>CN1C=CC=2C1=CC=C1C(=NC(=NC21)C2=CC=C(C(=O)O)C=C2)N2CCOCC2 | 3 |
O\N=C\C1=CC=C(CN(C(OC(C)(C)C)=O)C2CCOCC2)C=C1>ClN1C(CCC1=O)=O.C(C)(C)OC(=O)C>Cl\C(\C1=CC=C(CN(C(OC(C)(C)C)=O)C2CCOCC2)C=C1)=N/O | 3 |
CC(=CCOC1=CC=C(C(=O)OCC)C=C1)C>C1(=CC=CC=C1)OC>CC(C(=C)C)C=1C=C(C(=O)OCC)C=CC1O | 3 |
[C:1]1([CH2:11][S:12][CH2:13][C:14]2[C:23]3[C:18](=[CH:19][CH:20]=[CH:21][CH:22]=3)[CH:17]=[CH:16][CH:15]=2)[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.[F:24][Sb-:25]([F:30])([F:29])([F:28])([F:27])[F:26].[CH2:31]([O+](CC)CC)[CH3:32]>C(Cl)Cl>[F:24][Sb-:25]([F:30])([F:29])([F:28])([F:27])[F:26].[C:1]... | 1 |
C(C1=CC=CC=C1)(=O)Cl.C(CC)N>C1CCCO1.CCN(CC)CC>C(CC)NC(C1=CC=CC=C1)=O | 3 |
[NH2:1][CH2:2][CH2:3][NH:4][C:5](=[O:15])[CH2:6][N:7]1[CH:11]=[CH:10][N:9]=[C:8]1[N+:12]([O-:14])=[O:13].[O:16]=[C:17]1[CH2:22][S:21][CH2:20][CH2:19][S:18]1>CO.CC(C)=O>[SH:18][CH2:19][CH2:20][S:21][CH2:22][C:17]([NH:1][CH2:2][CH2:3][NH:4][C:5](=[O:15])[CH2:6][N:7]1[CH:11]=[CH:10][N:9]=[C:8]1[N+:12]([O-:14])=[O:13])=[O:... | 1 |
C(C)(=O)N.ClC1=NC=CC(=C1)OC1=CC(=C(C=C1F)N(C(=O)C1(CC1)C(=O)N)C1=CC=CC=C1)F>ClCCl.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.O1CCOCC1.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)(=O)NC1=NC=CC(=C1)OC1=CC(=C(C=C1F)NC(=O)C1(CC1)C(=O)NC1=CC=CC=C1)F | 3 |
Br[CH2:2][C:3]1[C:8]([O:9][CH3:10])=[CH:7][CH:6]=[CH:5][C:4]=1[F:11].[C:12]([O:16][C:17]([NH:19][C@@H:20]1[CH2:25][CH2:24][CH2:23][NH:22][CH2:21]1)=[O:18])([CH3:15])([CH3:14])[CH3:13].C([O-])([O-])=O.[K+].[K+]>CN(C=O)C.CCOC(C)=O>[F:11][C:4]1[CH:5]=[CH:6][CH:7]=[C:8]([O:9][CH3:10])[C:3]=1[CH2:2][N:22]1[CH2:23][CH2:24][C... | 1 |
ClC1C=CC2[C:6](=[O:16])C3C(NC=2C=1)=CC=CC=3.Cl[C:18]1[CH:19]=[CH:20][C:21]2[C:22](=[O:34])[C:23]3[C:28]([N:29]([CH2:32][CH3:33])[C:30]=2[CH:31]=1)=[CH:27][CH:26]=[CH:25][CH:24]=3>C(OCC)(=O)C>[CH3:6][O:16][C:25]1[CH:26]=[CH:27][C:28]2[N:29]([CH2:32][CH3:33])[C:30]3[C:21](=[CH:20][CH:19]=[CH:18][CH:31]=3)[C:22](=[O:34])[... | 1 |
[NH2:1][CH:2]1[CH2:5][N:4]([C@H:6]2[CH2:11][CH2:10][C@H:9]([CH2:12][NH:13][C:14]3[C:19]([N+:20]([O-:22])=[O:21])=[CH:18][N:17]=[C:16]([NH:23][CH2:24][C:25]4[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=4[O:31][C:32]([F:35])([F:34])[F:33])[N:15]=3)[CH2:8][CH2:7]2)[CH2:3]1.[C:36](O)(=[O:43])[C:37]1[CH:42]=[CH:41][CH:40]=[CH:39][C... | 1 |
COCCN.ClC1=C(C=C(C(=O)OCC)C=C1)[N+](=O)[O-]>>C(C)OC(C1=CC(=C(C=C1)NCCOC)[N+](=O)[O-])=O | 5 |
ClC=1C(=CC(=C(C1)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)COCCCCCO)CC1=CC=C(C=C1)OCC>>ClC=1C(=CC(=C(C1)O)[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1OCC1=CC=CC=C1)OCC1=CC=CC=C1)OCC1=CC=CC=C1)COCCCCCI)CC1=CC=C(C=C1)OCC | 5 |
COC(C1=CC(=C(C=C1)F)Br)=O>[Cu]I.C1(=CC=CC=C1)C.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3.[Cl-].[Cl-].[Pd+2].CCN(CC)CC>FC1=C(C=C(C(=O)OC)C=C1)C#CC1=NC=CC=C1 | 3 |
[C:1]([O:5][C:6]([NH:8][CH2:9][CH2:10][CH2:11][C@H:12]([NH:17][C:18]([C:20]1[C:21](=[O:37])[N:22]([CH2:26][C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][C:28]=2[C:33]([F:36])([F:35])[F:34])[CH:23]=[CH:24][CH:25]=1)=[O:19])[C:13]([O:15]C)=[O:14])=[O:7])([CH3:4])([CH3:3])[CH3:2].[OH-].[Na+]>C1COCC1>[C:1]([O:5][C:6]([NH:8][CH2:9][... | 2 |
C(C=C)I.C(C1=CC=CC=C1)[C@@H]1N(C(OC1)=O)C(CCC1=NOC(=C1C1CC1)C1CC(C1)CC(C)(C)C)=O>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Na+]>C(C1=CC=CC=C1)[C@@H]1N(C(OC1)=O)C([C@@H](CC=C)CC1=NOC(=C1C1CC1)C1CC(C1)CC(C)(C)C)=O | 3 |
[Br:1][C:2]1[C:9]([O:10][CH3:11])=[CH:8][C:5]([CH:6]=[O:7])=[CH:4][C:3]=1[O:12][CH3:13].[CH2:14]([Mg]Br)[CH3:15]>C1COCC1>[Br:1][C:2]1[C:9]([O:10][CH3:11])=[CH:8][C:5]([CH:6]([OH:7])[CH2:14][CH3:15])=[CH:4][C:3]=1[O:12][CH3:13] | 1 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2(C#N)[CH2:12][CH2:11][CH2:10]2)[CH:5]=[CH:6][C:7]=1[Cl:8].C[Mg]I.CC[O:20][CH2:21][CH3:22]>>[Cl:1][C:2]1[CH:3]=[C:4]([C:9]2([C:21](=[O:20])[CH3:22])[CH2:12][CH2:11][CH2:10]2)[CH:5]=[CH:6][C:7]=1[Cl:8] | 1 |
[Na].[CH2:2]([OH:5])[CH2:3][OH:4].[CH3:6][N:7]([CH3:12])[C:8](=[O:11])[CH2:9]Cl>C(O)CO>[CH3:6][N:7]([CH3:12])[C:8](=[O:11])[CH2:9][O:4][CH2:3][CH2:2][OH:5] | 1 |
I[C:2]1[CH:11]=[CH:10][CH:9]=[C:8]2[C:3]=1[CH:4]=[CH:5][C:6](Cl)=[N:7]2.[NH2:13][C@H:14]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[CH2:16][CH2:15]1.[NH:23]1[CH2:28][CH2:27][O:26][CH2:25][CH2:24]1>>[C@H:14]1([NH:13][C:6]2[CH:5]=[CH:4][C:3]3[C:8](=[CH:9][CH:10]=[CH:11][C:2]=3[N:23]3[CH2:28][CH2:27][O:26][CH2:25][CH... | 1 |
[CH3:1][C:2]1[N:7]=[C:6]([CH2:8][OH:9])[CH:5]=[CH:4][CH:3]=1.[NH2:10][C:11]1[CH:16]=[CH:15][C:14](O)=[C:13]([Cl:18])[CH:12]=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CC(OC(/N=N/C(OC(C)C)=O)=O)C>C1COCC1>[Cl:18][C:13]1[CH:12]=[C:11]([NH2:10])[CH:16]=[CH:15][C:14]=1[O:9][CH2:8][C:6]1[CH:5]=[CH:4][CH:3]=[C:2]([CH3:1])[N:7]=... | 1 |
O[C@@]1(C2=CC=CC=C2C=2C(=CC(=CC12)OCCC(C)(C)O)C=1C=NN(C1)C(C(=O)O)(C)C)C(F)(F)F>>O[C@@]1(C2=CC=CC=C2C=2C(=CC(=CC12)OCCC(C)(C)O)C=1C=NN(C1)C(C(=O)N)(C)C)C(F)(F)F | 5 |
C(CC(C)C)(=O)Cl.BrC=1C(=NC(=NC1)OC1=C(C=C(C=C1)F)F)OC1=C(C=C(C=C1)F)F>>FC1=C(OC2=NC=C(C(=N2)OC2=C(C=C(C=C2)F)F)C(CC(C)C)=O)C=CC(=C1)F | 5 |
CC=1C=C(C=CC1OCOCC[Si](C)(C)C)C(CC)=O>CCO[H]>OC1=C(C=C(C=C1)C(CC)=O)C | 3 |
N[C@@H]1[C@@H](N(CC1(F)F)C(=O)OC(C)(C)C)CC=1C(=C(C=CC1)C1=CC=CC=C1)F>C1CCCO1.CCN(CC)CC.CS(=O)(=O)OS(=O)(=O)C>FC1([C@@H]([C@@H](N(C1)C(=O)OC(C)(C)C)CC=1C(=C(C=CC1)C1=CC=CC=C1)F)NS(=O)(=O)C)F | 3 |
CS[C:3]([C:9]1[S:10][C:11]([C:14](=[O:21])[C:15]2[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=2)=[CH:12][CH:13]=1)([CH3:8])[C:4]([O:6]C)=[O:5].[Na].CS.O>CO>[C:14]([C:11]1[S:10][C:9]([CH:3]([CH3:8])[C:4]([OH:6])=[O:5])=[CH:13][CH:12]=1)(=[O:21])[C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1 | 1 |
[F:1][C:2]1([F:25])[CH2:6][CH2:5][C@@H:4]([C@@:7]([OH:24])([C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[C:8]([O:10][CH2:11][CH:12]2[CH2:17][CH2:16][NH:15][CH2:14][CH2:13]2)=[O:9])[CH2:3]1.[ClH:26].[N:27]1([C:32](N)=[NH:33])C=CC=N1.C(N(C(C)C)CC)(C)C>CN(C)C=O>[ClH:26].[F:25][C:2]1([F:1])[CH2:6][CH2:5][C@@H:4]([C@@:7](... | 1 |
ClC=1C=NC=C(C1CSC1=NC(=CC(=N1)O)C)C>>C(C)(=O)OC1=NC(=NC(=C1)C)SCC1=C(C=NC=C1C)Cl | 5 |
C1(CCCCC1)[C@@H](C(=O)N1CCN(CC1)C(=O)C=1N(C2=CC(=CC=C2C1C=O)OC)C)NC([C@H](C)N(C(OC(C)(C)C)=O)C)=O>>C(C)(C)(C)OC(=O)N([C@H](C(=O)N[C@H](C(=O)N1CCN(CC1)C(=O)C=1N(C2=CC(=CC=C2C1C(=O)O)OC)C)C1CCCCC1)C)C | 5 |
C(C)(C)(C)OC(=O)N1CCC(C(=O)OCC)CC1.C(C1=CC=CC=C1)OC(=O)N1CC2=CC(=CC=C2CC1)OCCl>O.C1CCCO1.C(C)(C)[N-]C(C)C.[Li+].[Cl-].[NH4+]>C(C1=CC=CC=C1)OC(=O)N1CC2=CC(=CC=C2CC1)OCC1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)OCC | 3 |
Br[C:2]1[CH:3]=[CH:4][C:5]2[O:11][CH2:10][CH2:9][N:8]([CH3:12])[CH2:7][C:6]=2[CH:13]=1.O1CCOCC1.[CH3:20][C:21]1([CH3:28])[C:25]([CH3:27])([CH3:26])[O:24][BH:23][O:22]1>COC1C=CC=C(OC)C=1C1C=CC=CC=1P(C1CCCCC1)C1CCCCC1.CCOC(C)=O>[CH3:12][N:8]1[CH2:7][C:6]2[CH:13]=[C:2]([B:23]3[O:24][C:25]([CH3:27])([CH3:26])[C:21]([CH3:28... | 2 |
[NH2:1][C:2]1[N:10]=[CH:9][CH:8]=[CH:7][C:3]=1[C:4]([OH:6])=O.ON1C2C=CC=CC=2N=N1.CCN=C=NCCCN(C)C.[CH2:32]([O:35][C:36]1[CH:50]=[CH:49][C:39]([O:40][C:41]2[CH:48]=[CH:47][C:44]([CH2:45][NH2:46])=[CH:43][CH:42]=2)=[CH:38][CH:37]=1)[CH2:33][CH3:34].C(=O)(O)[O-].[Na+]>CN(C=O)C>[CH2:32]([O:35][C:36]1[CH:50]=[CH:49][C:39]([O... | 2 |
[CH:1]1([N:7]([CH2:25][CH:26]2[CH2:28][CH2:27]2)[C:8]2[N:13]=[CH:12][N:11]=[C:10]([C:14]([NH:16][C:17]3[CH:22]=[CH:21][C:20]([CH:23]=O)=[CH:19][CH:18]=3)=[O:15])[CH:9]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[NH:29]1[CH2:32][CH:31]([C:33]([OH:35])=[O:34])[CH2:30]1>>[CH:1]1([N:7]([CH2:25][CH:26]2[CH2:27][CH2:28]2)[C:8]2[... | 1 |
[N+](=O)([O-])[O-].[Ce+4].[NH4+].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].COC(=O)C=1N=NN(C1C)CC1=CC=C(C=C1)OC.COC(=O)C=1N(N=NC1C)CC1=CC=C(C=C1)OC>>COC(=O)C1=NNN=C1C | 5 |
C([O:5][C:6](=[O:31])[CH2:7][N:8]1[C:13]2[CH:14]=[CH:15][CH:16]=[CH:17][C:12]=2[S:11][CH:10]([CH2:18][N:19]([O:22][CH2:23][C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[CH:20]=[O:21])[C:9]1=[O:30])(C)(C)C.C(O)(C(F)(F)F)=O>C(O)=O>[CH2:23]([O:22][N:19]([CH2:18][CH:10]1[C:9](=[O:30])[N:8]([CH2:7][C:6]([OH:31])=[O:5])[C:1... | 1 |
C(OC(=O)[N:7]([S:13]([C:16]1[CH:21]=[C:20]([Cl:22])[C:19]([O:23][C:24]2[CH:25]=[N:26][C:27](Cl)=[CH:28][C:29]=2[C:30]2[CH:35]=[CH:34][N:33]=[C:32]([F:36])[CH:31]=2)=[CH:18][C:17]=1[F:38])(=[O:15])=[O:14])[C:8]1[N:9]=[CH:10][S:11][CH:12]=1)(C)(C)C.[F:40][C:41]1[CH:42]=[C:43](B(O)O)[CH:44]=[CH:45][CH:46]=1.C([O-])([O-])=... | 1 |
FC1=C(C(=C(C(=C1O)F)F)F)F.BrC1=C2C=CC(=CC2=CC=C1)S(=O)(=O)O>>BrC1=C2C=CC(=CC2=CC=C1)S(=O)(=O)OC1=C(C(=C(C(=C1F)F)F)F)F | 5 |
[CH3:1][N:2]([CH3:18])[C:3]1[CH:17]=[CH:16][C:6]([CH:7]=[N:8][N:9]2[CH:13]=[CH:12][N:11]=[C:10]2[CH2:14][CH3:15])=[CH:5][CH:4]=1.[CH3:19][O:20][C:21]1[CH:22]=[C:23]([CH:28]=[C:29]([O:33][CH3:34])[C:30]=1[O:31][CH3:32])[C:24](=[O:27])[CH2:25][Br:26]>C(Cl)Cl>[Br-:26].[CH3:18][N:2]([CH3:1])[C:3]1[CH:4]=[CH:5][C:6]([CH:7]=... | 1 |
[N+](=O)([O-])C1=C(C=CC=C1)O.OC1(C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC)C(=O)OC>C1(=CC=CC=C1)C.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>[N+](=O)([O-])C1=C(OC2(C[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)OC)C(=O)OC)C=CC=C1 | 3 |
FC(S(=O)(=O)OC=1C=C2C(=C(N(C(C2=CC1)=O)CC=C)C#N)C1=CC(=CC=C1)F)(F)F>>C(C=C)N1C(C2=CC=C(C=C2C(=C1C#N)C1=CC(=CC=C1)F)B1OC(C(O1)(C)C)(C)C)=O | 5 |
C([SiH2][O:6][C:7](C)(C)[C@@H:8]1[CH2:13][CH2:12][C@H:11]([N:14]2[CH2:18][CH2:17][CH:16]([CH2:19][C:20]3[CH:25]=[CH:24][C:23]([Cl:26])=[CH:22][C:21]=3[Cl:27])[C:15]2=[O:28])[CH2:10][CH2:9]1)(C)(C)C.CCCC[N+](CCCC)(CCCC)CCCC.[F-]>C1COCC1>[Cl:27][C:21]1[CH:22]=[C:23]([Cl:26])[CH:24]=[CH:25][C:20]=1[CH2:19][CH:16]1[CH2:17]... | 1 |
CS(=O)(=O)Cl.C(C)(C)(C)OC(=O)N1CCC(CC1)N(C(=O)NC=1C=NC=CC1)[C@@H](CO)C1=CC=CC=C1>>C(C)(C)(C)OC(=O)N1CCC(CC1)N1C(OC[C@H]1C1=CC=CC=C1)=NC=1C=NC=CC1 | 5 |
[C:1]([CH2:3][CH2:4][C:5]1[C:6]([O:15]C)=[N:7][CH:8]=[C:9]([CH:14]=1)[C:10]([O:12][CH3:13])=[O:11])#[N:2].[Cl-].[NH+]1C=CC=CC=1.C1COCC1>CN(C=O)C>[C:1]([CH2:3][CH2:4][C:5]1[C:6]([OH:15])=[N:7][CH:8]=[C:9]([CH:14]=1)[C:10]([O:12][CH3:13])=[O:11])#[N:2] | 1 |
Cl.ClC=1C=C(C=CC1)N1C[C@H](CC1)N.ClC1=C2N=CN(C2=NC=N1)[C@@H]1C[C@@H]([C@H]2OC(O[C@H]21)(C)C)CF>>ClC=1C=C(C=CC1)N1C[C@H](CC1)NC1=C2N=CN(C2=NC=N1)[C@@H]1C[C@@H]([C@H]2OC(O[C@H]21)(C)C)CF | 5 |
[C:1]([O:5][C:6]([NH:8][CH2:9][C:10]([NH:12][C:13]1[N:21]=[C:20]2[C:16]([C:17]([C:29]3[CH:34]=[CH:33][N:32]=[CH:31][CH:30]=3)=[C:18]([C:22]3[CH:27]=[CH:26][C:25]([F:28])=[CH:24][CH:23]=3)[NH:19]2)=[CH:15][CH:14]=1)=[O:11])=[O:7])([CH3:4])([CH3:3])[CH3:2].Cl[C:36]([O:38][CH2:39][CH:40]([CH3:42])[CH3:41])=[O:37].C(=O)([O... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([N:9]2[C:13]([CH3:14])=[C:12]([C:15]([OH:17])=O)[CH:11]=[N:10]2)[CH:5]=[CH:6][C:7]=1[F:8].[NH2:18][C:19]1[CH:20]=[CH:21][C:22]([N:27]2[CH2:32][CH2:31][N:30]([CH2:33][CH2:34][OH:35])[CH2:29][CH2:28]2)=[C:23]([CH:26]=1)[C:24]#[N:25]>>[C:24]([C:23]1[CH:26]=[C:19]([NH:18][C:15]([C:12]2[CH:11]=[N:10]... | 1 |
COC(=O)C1(C(C1)CC)NC(=O)C1N(CC(C1)OS(=O)(=O)C1=CC=C(C=C1)Br)C(C(C(C)(C)C)NC(=O)OC(C)(C)C)=O.O=C1N(C(CC1)=O)OC(OC1CC2CC2C1)=O>Cl.O1CCOCC1>COC(=O)C1(C(C1)CC)NC(=O)C1N(CC(C1)OS(=O)(=O)C1=CC=C(C=C1)Br)C(C(C(C)(C)C)NC(=O)OC1CC2CC2C1)=O | 3 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([C:20]2[CH:25]=[CH:24][C:23]([F:26])=[CH:22][C:21]=2[F:27])[CH2:9][C:10]([C:12]2[CH:13]=[CH:14][C:15](=[O:19])[N:16]([CH3:18])[CH:17]=2)=O)=[CH:4][CH:3]=1.Cl.[NH2:29][OH:30].C(=O)([O-])O.[Na+].C(OCC)(=O)C>C(O)C.O>[Br:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]([C:20]2[CH:25]=[CH:24][C:23]([F... | 1 |
[CH2:1]([S:8][C:9]1[C:14]([C:15]2[O:16][C:17]([CH3:20])=[N:18][N:19]=2)=[CH:13][C:12]([N+:21]([O-])=O)=[CH:11][N:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(O)(=O)C>C(O)C.[Fe]>[CH2:1]([S:8][C:9]1[N:10]=[CH:11][C:12]([NH2:21])=[CH:13][C:14]=1[C:15]1[O:16][C:17]([CH3:20])=[N:18][N:19]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH... | 2 |
NC1=CC(=NC(=C1C=O)C1CC1)Cl>>NC1=CC(=NC(=C1C=O)C1CC1)OC | 5 |
CC1(F)CC[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]1=[O:12].C1C=CC(S(N(S(C2C=CC=CC=2)(=O)=O)[F:24])(=O)=O)=CC=1.[O:34]1C[CH2:37][CH2:36][CH2:35]1>>[C:4]1([CH2:3][O:12][C:35]([CH:36]([CH3:37])[F:24])=[O:34])[CH:5]=[CH:6][CH:7]=[CH:8][CH:9]=1 | 1 |
CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C.CC1(C(C(C2C(CCCC12)=O)(C)C)C)C.CC1(C(C(C2C(C(CCC12)=O)=O)(C)C)C)C>>CC1(C(C(C2C1CCC1=C2N=CO1)(C)C)C)C | 5 |
[Cl:1][C:2]1[C:3]2[C:4]3[CH2:15][N:14]([CH3:16])[CH2:13][CH2:12][C:5]=3[NH:6][C:7]=2[CH:8]=[CH:9][C:10]=1[CH3:11].ClC1C(C)=CC2C3CN(C)CCC=3NC=2C=1.[H-].[Na+].[CH3:35][C:36]1([C:39]2[CH:40]=[N:41][CH:42]=[CH:43][CH:44]=2)[CH2:38][O:37]1>CN(C=O)C>[Cl:1][C:2]1[C:3]2[C:4]3[CH2:15][N:14]([CH3:16])[CH2:13][CH2:12][C:5]=3[N:6]... | 1 |
Cl.C(=N)N.C(C)OC(C(=CN(C)C)C(C1=CC=CC=C1)=O)=O>>C(C)OC(=O)C=1C(=NC=NC1)C1=CC=CC=C1 | 5 |
N1[CH2:5][CH2:4][C@@H:3]([NH:6][C:7](=[O:14])C2C=CN=CC=2)[CH2:2]1.NC1C=C[C:19]([S:22]([NH2:25])(=[O:24])=[O:23])=[CH:18]C=1>>[N:6]([C:3]1[CH:2]=[CH:18][C:19]([S:22]([NH2:25])(=[O:24])=[O:23])=[CH:5][CH:4]=1)=[C:7]=[O:14] | 1 |
C1(=CC(=CC=C1)CCl)CCl>CC(=O)C.[Cl-].C(C1=CC=CC=C1)[N+](CC)(CC)CC.C(C)(=O)[O-].[K+]>C(C)(=O)OCC1=CC(=CC=C1)COC(C)=O | 3 |
[C:1]([NH:4][C:5]1[CH:13]=[C:12]2[C:8]([CH2:9][C@@H:10]([C:35](OCC)=[O:36])[N:11]2[C:14](=[O:34])[CH2:15][NH:16][C:17](=[O:33])[C@@H:18]([NH:23][C:24](=[O:32])[CH2:25][C:26]2[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=2)[C@@H:19]([CH3:22])[CH2:20][CH3:21])=[CH:7][CH:6]=1)(=[O:3])[CH3:2].[N:40]1[NH:41][N:42]=[N:43][C:44]=1[CH... | 2 |
COCCBr.C1(CC1)C(=NO)C1=NN(C=2CC(C=CC12)(C1=CC=CC=C1)C1=CC=CC=C1)COCC[Si](C)(C)C>C1CCCO1.[H-].[Na+]>COCCON=C(C1=NN(C=2CC(C=CC12)(C1=CC=CC=C1)C1=CC=CC=C1)COCC[Si](C)(C)C)C1CC1 | 3 |
C(=O)NN.ClC1=CC(=C(N=N1)C)C1=CC=C(C=C1)OC>C1(=CC=C(C=C1)C)C.C2=C(C=CC=C2C)C.C3=CC=CC(=C3C)C.Cl.C(C)N(CC)CC>COC1=CC=C(C=C1)C1=CC=2N(N=C1C)C=NN2 | 3 |
C(C)(=S)O.ClC=1C=NC=C(C1N1CCC(CC1)O)F>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>C(C)(SC1CCN(CC1)C1=C(C=NC=C1F)Cl)=O | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:7]=[C:8]([C:10]2[CH:11]=[N:12][C:13]([C:16]([F:19])([F:18])[F:17])=[CH:14][CH:15]=2)[CH:9]=1)[C:5]#[N:6].[ClH:20].O1CCCC1>[Pd].CO>[ClH:20].[F:1][C:2]1[CH:3]=[C:4]([CH2:5][NH2:6])[CH:7]=[C:8]([C:10]2[CH:11]=[N:12][C:13]([C:16]([F:17])([F:18])[F:19])=[CH:14][CH:15]=2)[CH:9]=1 | 2 |
[C:1]([SiH2:5][O:6][C:7]([CH3:31])([CH3:30])[CH:8]1[O:13][C:12]2=[CH:14][S:15][C:16]([CH:17]=[CH:18][C:19]3[CH:24]=[CH:23][C:22]([N:25]([CH2:28][CH3:29])[CH2:26][CH3:27])=[CH:21][CH:20]=3)=[C:11]2[O:10][CH2:9]1)([CH3:4])([CH3:3])[CH3:2].[Li]CCCC.CN(C)[CH:39]=[O:40]>O1CCCC1>[C:1]([SiH2:5][O:6][C:7]([CH3:30])([CH3:31])[C... | 1 |
NC=1C=CC(=C2C(=CNC12)C#N)C.CC1(COC1)N1N=CC(=C1)S(=O)(=O)Cl>c1ccncc1>C(#N)C1=CNC2=C(C=CC(=C12)C)NS(=O)(=O)C=1C=NN(C1)C1(COC1)C | 3 |
FC(S(=O)(=O)OC=1C2=C(N=C(N1)C1=NC=CC(=C1)Cl)CCC2)(F)F.Cl.C(C)(C)NC(CNC)=O>O.ClCCl.CCN(CC)CC>ClC1=CC(=NC=C1)C=1N=C(C2=C(N1)CCC2)N(CC(=O)NC(C)C)C | 3 |
COC=1C=C(C=CC1[N+](=O)[O-])C1=CCN(CC1)C(=O)OC(C)(C)C>>NC1=C(C=C(C=C1)C1CCN(CC1)C(=O)OC(C)(C)C)OC | 5 |
ClCC=1N=C(OC1)C=CC1=CC=C(C=C1)S(=O)C(F)(F)F.N1(N=NC=C1)CCS(=O)(=O)CC1=CC=C(C=C1)O>N(C)(C)C=O.[H-].[Na+]>FC(S(=O)C1=CC=C(C=C1)/C=C/C=1OC=C(N1)COC1=CC=C(C=C1)CS(=O)(=O)CCN1N=NC=C1)(F)F | 3 |
C(C1=CC=CC=C1)N1CC(CCC1)=O.CN(C)S(F)(F)F>ClCCl.C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)N1CC(CCC1)(F)F | 3 |
ClCC=O.COC=1C=CC(=NC1C)N>CCO[H].C(O)([O-])=O.[Na+]>COC=1C=CC=2N(C1C)C=CN2 | 3 |
[CH3:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=O)=[CH:4][CH:3]=1.Cl.[NH2:11][C:12]([NH2:14])=[NH:13].O>C1(C)C=CC=CC=1>[CH3:1][C:2]1[CH:9]=[CH:8][C:5]([CH:6]=[N:13][C:12](=[NH:14])[N:11]=[CH:1][C:2]2[CH:9]=[CH:8][C:5]([CH3:6])=[CH:4][CH:3]=2)=[CH:4][CH:3]=1 | 1 |
FC(CC(C(=O)O)C1=CC=C(C=C1)F)F.FC=1C=C2C(=NC1)C(=C(N2)C2=CC(=NC=C2)N)C2=NC=CC=C2>O.C(C)(C)N(C(C)C)CC.CN(C(C)=O)C.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=C(C=CC=C5)N=N4.F[P-](F)(F)(F)(F)F>FC(CC(C(=O)NC1=NC=CC(=C1)C1=C(C2=NC=C(C=C2N1)F)C1=NC=CC=C1)C1=CC=C(C=C1)F)F | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C)(C)(C)N1N=C(C=C1NC1=NC(=NC=C1)OCCC[C@H](C)NC(OC(C)(C)C)=O)[C@@H]1C[C@@H](CC1)O[Si](C)(C)C(C)(C)C>O.C1(=CC=NC=C1)N(C)C.ClCCl>C(C)(C)(C)OC(=O)N[C@H](CCCOC1=NC=CC(=N1)N(C(OC(C)(C)C)=O)C1=CC(=NN1C(C)(C)C)[C@@H]1C[C@@H](CC1)O[Si](C)(C)C(C)(C)C)C | 3 |
[NH2:1][C:2]1[CH:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:5]=[CH:4][C:3]=1[S:12]([NH:15][C:16]1[C:17](Cl)=[CH:18][CH:19]=[C:20]2[C:25]=1[N:24]=[CH:23][CH:22]=[C:21]2[O:26][CH3:27])(=[O:14])=[O:13].C([O-])=O.[NH4+]>[Pd].C(O)(=O)C.CCOC(C)=O>[NH2:1][C:2]1[CH:7]=[C:6]([C:8]([F:10])([F:9])[F:11])[CH:5]=[CH:4][C:3]=1[S:12]([N... | 1 |
C(C1=CC=CC=C1)(=O)OC=1C(=NC(=C2C=CC=NC12)C#N)C(=O)OC.COC1=C(CN)C=CC=C1OC>>C(#N)C1=C2C=CC=NC2=C(C(=N1)C(=O)NCC1=C(C(=CC=C1)OC)OC)O | 5 |
BrC1=CC(=C(C(=C1)F)C(C)=O)F>>BrC1=CC(=C2C(=NNC2=C1)C)F | 5 |
CC=1N=C2N(C=C(C=C2OCC2=CC=C(C=C2)OC)N2C(C=CC=C2)=O)C1>>BrC1=C(N=C2N1C=C(C=C2OCC2=CC=C(C=C2)OC)N2C(C=CC=C2)=O)C | 5 |
BrC=1C=C(O[C@@H](C)C2=CC=C(C(=O)OC)C=C2)C=CC1>O.CO[H].[OH-].[Li+]>BrC=1C=C(O[C@@H](C)C2=CC=C(C(=O)O)C=C2)C=CC1 | 3 |
[CH3:1][S:2][C:3](SC)=[CH:4][N+:5]([O-:7])=[O:6].[NH2:10][CH2:11][CH2:12][CH2:13][O:14][CH2:15][C:16]1[O:20][C:19]([CH2:21][N:22]([CH3:24])[CH3:23])=[CH:18][CH:17]=1>O1CCOCC1>[CH3:24][N:22]([CH3:23])[CH2:21][C:19]1[O:20][C:16]([CH2:15][O:14][CH2:13][CH2:12][CH2:11][NH:10][C:3]([S:2][CH3:1])=[CH:4][N+:5]([O-:7])=[O:6])=... | 1 |
COC1=NC(=CC=C1O[Si](C(C)C)(C(C)C)C(C)C)OC>C1CCCO1.C(CCC)[Li].C(C)(C)NC(C)C.C(C)(=O)O.C(=O)N1CCCCC1>COC1=C(C=O)C=C(C(=N1)OC)O[Si](C(C)C)(C(C)C)C(C)C | 3 |
ClC1=C(OC=2C=CC=C(OC(C(=O)O)(C)[N+](=O)[O-])C2)C(=CC(=C1)C(F)(F)F)Cl>N(C)(C)C=O.ClS(Cl)=O.ClCCCl.C>ClC1=C(OC=2C=CC=C(OC(C(=O)Cl)(C)[N+](=O)[O-])C2)C(=CC(=C1)C(F)(F)F)Cl | 3 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1C(=NC=C1)C=O>C1CCCO1.[H-].[Na+].C(C)OP(=O)(OCC)CC(=O)OCC>C(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)N1C(=NC=C1)/C=C/C(=O)OCC | 3 |
C(C)(C)(C)OC1=NC=CC(=C1)C1=CC=C(CNC(C2=C(C(=CC=C2F)F)Cl)=O)C=C1>>ClC1=C(C(=O)NCC2=CC=C(C=C2)C2=CC(NC=C2)=O)C(=CC=C1F)F | 5 |
[N:1]1([C:6]2[CH:13]=[CH:12][C:11]([C:14]([F:17])([F:16])[F:15])=[CH:10][C:7]=2[C:8]#[N:9])[CH:5]=[N:4][N:3]=[N:2]1>N.[Ni].O>[N:1]1([C:6]2[CH:13]=[CH:12][C:11]([C:14]([F:16])([F:17])[F:15])=[CH:10][C:7]=2[CH2:8][NH2:9])[CH:5]=[N:4][N:3]=[N:2]1 | 1 |
C1(=CC=CC=C1)C(C)N.COC1=CC=C(C=C1)N1C(=NC2=C1C=CC=C2)C2=CC=C(C(=O)O)C=C2>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC.C(C)(=O)OCC>COC1=CC=C(C=C1)N1C(=NC2=C1C=CC=C2)C2=CC=C(C(=O)NC(C)C1=CC=CC=C1)C=C2 | 3 |
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