smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C(C1=CC=CC=C1)OC1=CC(=C(C(=N)NOC=CC(=O)OC)C=C1)F>C1(=CC=CC=C1)C1=CC=CC=C1.CCOCC>C(C1=CC=CC=C1)OC1=CC(=C(C=C1)C=1NC=C(N1)C(=O)OC)F | 3 |
FC1=CC=C2C=C(C=C(C2=C1F)C1=CC=2N=C(N=C(C2N=C1)N1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C)OC[C@]21CCCN1C[C@@H](C2)F)OCOC>CC#N.Cl>[C@H]12CN(C[C@H](CC1)N2)C=2C1=C(N=C(N2)OC[C@]23CCCN3C[C@@H](C2)F)C=C(C=N1)C1=CC(=CC2=CC=C(C(=C12)F)F)O | 3 |
FC1=C(C=CC=C1)O.O[C@H](CCN1CCC(CC1)C=1C=C(C=CC1)NC(C(C)C)=O)C1=CC=CC=C1>C1CCCO1.C(Cl)(Cl)(Cl)[H].c3c(P(c1ccccc1)c2ccccc2)cccc3.N.N(=NC(=O)OCC)C(=O)OCC>FC1=C(O[C@@H](CCN2CCC(CC2)C=2C=C(C=CC2)NC(C(C)C)=O)C2=CC=CC=C2)C=CC=C1 | 3 |
C(Cl)(=O)C.[NH:5]1[CH2:10][CH2:9][CH:8]([C:11]2[CH:16]=[CH:15][C:14]([NH:17][C:18]([N:20]3[CH2:28][C:27]4[C:22](=[CH:23][CH:24]=[CH:25][CH:26]=4)[CH2:21]3)=[O:19])=[CH:13][CH:12]=2)[CH2:7][CH2:6]1.NC1C=C2C(=CC=1)CN(C(NC1C=[CH:46][C:45]([C:48](=[O:53])NCCC)=[CH:44]C=1)=O)C2>>[C:48]([N:5]1[CH2:6][CH2:7][CH:8]([C:11]2[CH:... | 1 |
NC([C@H](C[C@H]1C(NCCC1)=O)NC(=O)[C@H](CC(C)(C)C)NC(=O)C=1NC2=CC(=CC(=C2C1)OC)Cl)=O>ClCCl.CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC>ClC1=CC(=C2C=C(NC2=C1)C(=O)N[C@H](C(=O)N[C@@H](C[C@H]1C(NCCC1)=O)C#N)CC(C)(C)C)OC | 3 |
[H-].[Na+].[CH2:3]([O:5][C:6]1[CH:11]=[CH:10][C:9]([CH:12]([C:15]([F:18])([F:17])[F:16])[CH2:13][OH:14])=[CH:8][CH:7]=1)[CH3:4].[F:19][C:20]1[CH:34]=[CH:33][C:23]([O:24][C:25]2[CH:26]=[C:27]([CH:30]=[CH:31][CH:32]=2)[CH2:28]Br)=[CH:22][CH:21]=1>CN(C=O)C>[F:19][C:20]1[CH:34]=[CH:33][C:23]([O:24][C:25]2[CH:26]=[C:27]([CH... | 1 |
Cl.[Cl:2][C:3]1[N:8]=[C:7]([NH:9][C:10]2[N:15]=[CH:14][C:13]3[N:16]=[C:17]([CH2:22][O:23]C4CCCCO4)[N:18]([CH:19]([CH3:21])[CH3:20])[C:12]=3[CH:11]=2)[CH:6]=[CH:5][N:4]=1>CO>[Cl:2][C:3]1[N:8]=[C:7]([NH:9][C:10]2[N:15]=[CH:14][C:13]3[N:16]=[C:17]([CH2:22][OH:23])[N:18]([CH:19]([CH3:20])[CH3:21])[C:12]=3[CH:11]=2)[CH:6]=[... | 2 |
[C:1]([C:3]1[C:4]([CH2:20][CH:21]([CH3:23])[CH3:22])=[N:5][C:6]([CH3:19])=[C:7]([C:11]=1[C:12]1[CH:17]=[CH:16][C:15]([CH3:18])=[CH:14][CH:13]=1)[C:8]([OH:10])=O)#[N:2].C(Cl)(=O)C(Cl)=O.C(N(CC)CC)C.[CH:37]1([NH:43][CH:44]2[CH2:49][CH2:48][CH2:47][CH2:46][CH2:45]2)[CH2:42][CH2:41][CH2:40][CH2:39][CH2:38]1>ClCCl.C(OCC)(=O... | 2 |
NC1=CC=C2CC(NC2=C1)=O.[N+](=O)([O-])C=1C=C(C=CC1)N=C=O>>[N+](=O)([O-])C=1C=C(C=CC1)NC(=O)NC1=CC=C2CC(NC2=C1)=O | 5 |
NC1=NNC(=C1)C1CC1.BrC1=NC=C(C(=N1)Br)C#C[Si](C)(C)C>>BrC1=NC=C(C(=N1)NC1=NNC(=C1)C1CC1)C#C[Si](C)(C)C | 5 |
[C:1]([O:5][C:6]([NH:8][C@@H:9]([C:13]1[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[CH:15][CH:14]=1)[C:10]([OH:12])=O)=[O:7])([CH3:4])([CH3:3])[CH3:2].[CH3:23][O:24][CH2:25][CH2:26][O:27][CH2:28][CH2:29][O:30][CH2:31][CH2:32][O:33][C@H:34]1[CH2:38][CH2:37][NH:36][CH2:35]1.C(N(CC)C(C)C)(C)C.F[B-](F)(F)F.N1(OC(N(... | 2 |
[CH3:1][S:2][C:3]1[CH:9]=[CH:8][C:6]([NH2:7])=[CH:5][CH:4]=1.[CH2:10]([O:17][C:18](=[O:23])[CH2:19][C:20](O)=[O:21])[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1.C(Cl)CCl>CN(C1C=CN=CC=1)C.CN(C=O)C.O>[CH3:1][S:2][C:3]1[CH:9]=[CH:8][C:6]([NH:7][C:20](=[O:21])[CH2:19][C:18]([O:17][CH2:10][C:11]2[CH:12]=[CH:13][CH:14]=[CH... | 1 |
CI.[Si](C)(C)(C(C)(C)C)O[C@@H]1[C@H](C[C@H](CC1)C1=CC(=CC=C1)C(F)(F)F)NC(OC(C)(C)C)=O>C1CCCO1.[H-].[Na+].[Cl-].[NH4+]>[Si](C)(C)(C(C)(C)C)O[C@@H]1[C@H](C[C@H](CC1)C1=CC(=CC=C1)C(F)(F)F)N(C(OC(C)(C)C)=O)C | 3 |
CI.BrC1=C(CN2C(NN=C(C2=O)C)=S)C=C(C=C1)F>CCO[H].[OH-].[Na+]>BrC1=C(CN2C(=NN=C(C2=O)C)SC)C=C(C=C1)F | 3 |
[I:1]C1C2C=NC=CC=2OC=1C1C=CC(C2(NC(=O)OC(C)(C)C)CCC2)=CC=1.[C:29]([C:31]1[C:32]([O:63]C)=[C:33]([C:37]#[C:38][C:39]2[CH:44]=[CH:43][C:42]([C:45]3([NH:56]S(C(C)(C)C)=O)[CH2:48][N:47]([C:49]([O:51][C:52]([CH3:55])([CH3:54])[CH3:53])=[O:50])[CH2:46]3)=[CH:41][CH:40]=2)[CH:34]=[CH:35][CH:36]=1)#[N:30]>>[NH2:56][C:45]1([C:4... | 2 |
C1(=CC=CC=C1)C(C1=CC=C(C=C1)C(=O)N[C@H](C(=O)OC(C)(C)C)CCC(=O)OC)C1=CC=CC=C1>C1CCCO1.CO[H].[OH-].[Na+]>C(C)(C)(C)OC([C@H](CCC(=O)O)NC(=O)C1=CC=C(C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1)=O | 3 |
IC1=CN=C(N1)[C@H]1N(C[C@H](C1)C)C(=O)OC(C)(C)C>CO[H].Cl.O1CCOCC1>IC1=CN=C(N1)[C@H]1NC[C@H](C1)C | 3 |
[CH2:1]([NH:3][C:4](=[O:45])[CH:5]([NH:15][C:16]([C:18]1[CH:22]=[C:21]([C:23]2[CH:28]=[C:27]([O:29][C:30]3[CH:35]=[CH:34][CH:33]=[C:32]([NH:36][C:37]([C:39]4[O:40][CH:41]=[CH:42][C:43]=4[CH3:44])=[O:38])[CH:31]=3)[CH:26]=[CH:25][N:24]=2)[NH:20][CH:19]=1)=[O:17])[CH2:6][CH2:7][C:8]([O:10]C(C)(C)C)=[O:9])[CH3:2].C(O)(C(F... | 1 |
[CH3:1][C@@H:2]1[C@H:11]2[CH2:12][CH2:13][C@@:14]3([CH3:18])[O:16][O:17][C@@:10]42[C@H:5]([C@H:6]([CH3:30])[C@H:7]([O:19][CH2:20][C:21]2[CH:22]=[CH:23][C:24]([C:27]([OH:29])=[O:28])=[CH:25][CH:26]=2)[O:8][C@@H:9]4[O:15]3)[CH2:4][CH2:3]1.ON1C2C=CC=CC=2N=N1>>[CH3:1][C@H:2]1[C@@H:11]2[CH2:12][CH2:13][C:14]3([CH3:18])[O:16... | 1 |
C[Si]([N-][Si](C)(C)C)(C)C.[Na+].[CH2:11]([C@H:18]1[CH2:22][O:21][C:20](=[O:23])[N:19]1[C:24](=[O:52])[C@@H:25]([CH2:44][C:45]1[CH:50]=[CH:49][CH:48]=[C:47]([F:51])[CH:46]=1)/[CH:26]=[CH:27]/[CH2:28][C:29]([N:31]1[C@@H:35]([CH2:36][C:37]2[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=2)[CH2:34][O:33][C:32]1=[O:43])=[O:30])[C:12... | 1 |
[N+:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][CH2:11][C:12]1[CH:17]=[CH:16][C:15]([C:18]2[CH:26]=[CH:25][CH:24]=[CH:23][C:19]=2[C:20]([NH2:22])=[O:21])=[CH:14][CH:13]=1)([O-])=O.C[O-].[Na+].C(O)(=O)CC(CC(O)=O)(C(O)=O)O>CCO.CN(C=O)C.O>[N:10]1[C:5]2[CH:6]=[CH:7][CH:8]=[CH:9][C:4]=2[NH:1][C:11]=1[C:12]1[CH:17]=[CH... | 1 |
N1N=C(C2=CC=CC=C12)CC(=O)O>>N1N=C(C2=CC=CC=C12)CC(=O)OCC | 5 |
C[NH3+].F[P-](F)(F)(F)(F)F.[N:10]1(OC(N(C)C)=[N+](C)C)C2N=CC=CC=2N=N1.F[P-](F)(F)(F)(F)F.[CH2:34]([O:41][CH2:42][C@H:43]1[CH2:52][C@@:51]23[CH2:53][CH2:54][C@:44]1([O:69][CH3:70])[C@@H:45]1[O:62][C:60]4=[C:61]5[C@@:46]12[CH2:47][CH2:48][N:49]([CH2:65][C:66](O)=[O:67])[C@@H:50]3[CH2:55][C:56]5=[CH:57][CH:58]=[C:59]4[O:6... | 2 |
[C:1](=[O:4])([O-])[O-].[K+].[K+].[C:7]1([CH:14]=[CH:13][C:11]([OH:12])=[CH:10][CH:9]=1)[OH:8].F[C:16]1[CH:23]=[CH:22][C:19]([CH:20]=[O:21])=[CH:18][CH:17]=1>CC(N(C)C)=O>[C:11]1([O:12][C:7]2[CH:14]=[CH:13][C:11]([CH:1]=[O:4])=[CH:10][CH:9]=2)[CH:13]=[CH:14][C:7]([O:8][C:16]2[CH:23]=[CH:22][C:19]([CH:20]=[O:21])=[CH:18]... | 1 |
[OH-].[Na+].[C:3]([C:5]1[CH:27]=[CH:26][C:8]([O:9][C:10]2[CH:11]=[C:12]([CH:17]=[C:18]([O:20][C@@H:21]([CH3:25])[CH2:22][O:23][CH3:24])[CH:19]=2)[C:13]([O:15]C)=[O:14])=[CH:7][CH:6]=1)#[N:4].Cl>O.C1COCC1.CO>[C:3]([C:5]1[CH:27]=[CH:26][C:8]([O:9][C:10]2[CH:11]=[C:12]([CH:17]=[C:18]([O:20][C@@H:21]([CH3:25])[CH2:22][O:23... | 2 |
C(C)C1=C(C(=CC=C1)CC)N1C2=C(C=C(C1=O)C=1N=C(SC1)C1=CC=C(C=C1)C(F)(F)F)C(OC(C2)(C)C)=O>C1CCCO1.CO[H].[OH-].[Li+]>C(C)C1=C(C(=CC=C1)CC)N1C(=C(C=C(C1=O)C=1N=C(SC1)C1=CC=C(C=C1)C(F)(F)F)C(=O)O)C=C(C)C | 3 |
C(=O)([O-])[O-].[K+].[K+].Br[CH2:8][CH2:9][CH2:10][Cl:11].CN(C)C=O.[OH:17][C:18]1[CH:27]=[CH:26][C:21]([C:22]([O:24][CH3:25])=[O:23])=[CH:20][CH:19]=1>>[Cl:11][CH2:10][CH2:9][CH2:8][O:17][C:18]1[CH:19]=[CH:20][C:21]([C:22]([O:24][CH3:25])=[O:23])=[CH:26][CH:27]=1 | 1 |
CI.FC=1C=C(C=O)C=C(C1OC)O>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+].ClN1C(CCC1=O)=O>ClC1=C(C=O)C=C(C(=C1OC)OC)F | 3 |
Br[CH2:2][CH:3]=[CH:4][CH3:5].C(Cl)[C:7](=[CH2:9])[CH3:8]>>[CH3:5]/[CH:4]=[CH:3]/[CH2:2][C:2]#[C:3][CH2:4][CH2:5][CH2:8][CH2:7][CH3:9] | 1 |
NC1=CC=CC=C1.C(C)=O.N1N=NC2=C1C=CC=C2>>CC(NC1=CC=CC=C1)N1N=NC2=C1C=CC=C2 | 5 |
CC=1CC2=CC=CC(=C2C1)C1=CC=CC=C1>>CC=1[CH-]C2=CC=CC(=C2C1)C1=CC=CC=C1.[Li+] | 5 |
C12CNCC(CC1)O2.ClC1=NC=2N(C=C1)N=CC2C(=O)OCC>CC#N.O.C(C)(C)N(C(C)C)CC>C12CN(CC(CC1)O2)C2=NC=1N(C=C2)N=CC1C(=O)OCC | 3 |
CN(C)[CH:3]=[CH:4][C:5]([C:7]1[S:8][CH:9]=[CH:10][CH:11]=1)=O.[NH2:13][C:14]1[C:18]([C:19]([C:21]2[S:22][CH:23]=[CH:24][CH:25]=2)=[O:20])=[CH:17][NH:16][N:15]=1>>[S:22]1[CH:23]=[CH:24][CH:25]=[C:21]1[C:19]([C:18]1[CH:17]=[N:16][N:15]2[C:5]([C:7]3[S:8][CH:9]=[CH:10][CH:11]=3)=[CH:4][CH:3]=[N:13][C:14]=12)=[O:20] | 2 |
CS(C)=O.[C:5]([Cl:10])(=O)[C:6](Cl)=O.C([N:13]([CH2:16][CH3:17])[CH2:14][CH3:15])C.C([O:21][CH2:22]C)(=O)C.[Cl:24]CCl>>[Cl:24][C:16]1[C:17]([CH:22]=[O:21])=[C:5]([Cl:10])[CH:6]=[C:14]([CH3:15])[N:13]=1 | 1 |
[Si](C)(C)(C(C)(C)C)O[C@H]1[C@@H]2[C@H](OC1)\C(\CO2)=C\C(=O)OCC>[Na+].[BH4-].CCO[H].O.O.O.O.O.O.[Ni](Cl)Cl>O[C@@H]1CO[C@H]2[C@@H]1OCC2CC(=O)OCC | 3 |
OCC(O)CO.BrC=1C=CC(=C(N)C1)C(F)(F)F>S(O)(O)(=O)=O.S(=O)(=O)([O-])[O-].[Fe+2]>BrC1=C2C=CC=NC2=C(C=C1)C(F)(F)F | 3 |
NC1=NNC=N1.CC(CC(C)(C)C)(C)[N+]#[C-].CC1=C(C=O)C=C(C=C1)C>Cl(=O)(=O)(=O)O>CC1=C(C=C(C=C1)C)C=1N=C2N(NC=N2)C1NC(CC(C)(C)C)(C)C | 3 |
[Si](C)(C)(C(C)(C)C)OCC1=CC=CC(=N1)CCC(=O)OCC>CCO[H].[OH-].[Na+]>[Si](C)(C)(C(C)(C)C)OCC1=CC=CC(=N1)CCC(=O)O | 3 |
[C@@H:1]1([N:10]2[CH:17]=[CH:16][C:14]([NH2:15])=[N:13][C:11]2=[O:12])[O:9][C@H:6]([CH2:7][OH:8])[C@@H:4]([OH:5])[C@H:2]1[OH:3].[H-].[Na+].[CH3:20]I>CN(C)C=O>[CH3:20][O:3][C@@H:2]1[C@H:4]([OH:5])[C@@H:6]([CH2:7][OH:8])[O:9][C@H:1]1[N:10]1[CH:17]=[CH:16][C:14]([NH2:15])=[N:13][C:11]1=[O:12] | 1 |
[Na].[C:2]1([OH:8])[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Br[CH2:10][C:11]1[CH:22]=[CH:21][C:14]([O:15][CH:16]([CH3:20])[C:17]([OH:19])=[O:18])=[CH:13][CH:12]=1.C1C(CO)=CC=C(O)C=1.BrC(C)C(OCC)=O.OCC1C=CC(OC(C)C(O)=O)=CC=1>C(O)C>[O:8]([CH2:10][C:11]1[CH:22]=[CH:21][C:14]([O:15][CH:16]([CH3:20])[C:17]([OH:19])=[O:18])=[CH:13... | 1 |
[N:1]1[CH:6]=[CH:5][CH:4]=[C:3]([N:7]2[CH2:14][CH:13]3[CH2:15][CH:9]([CH2:10][NH:11][CH2:12]3)[CH2:8]2)[CH:2]=1.[C:16]1([CH3:26])[CH:21]=[CH:20][C:19]([S:22]([OH:25])(=[O:24])=[O:23])=[CH:18][CH:17]=1>>[CH3:26][C:16]1[CH:17]=[CH:18][C:19]([S:22]([OH:25])(=[O:24])=[O:23])=[CH:20][CH:21]=1.[CH3:26][C:16]1[CH:17]=[CH:18][... | 1 |
C1(CN2C(=O)C(CCCN3CCN(C)CC3)=CC(C3C=CC(OC)=C(F)C=3)=N2)CC1.[F:31][C:32]1[CH:37]=[CH:36][C:35]([C:38]2[CH:39]=[C:40]([C:45]([O:47]C)=[O:46])[C:41](=[O:44])[NH:42][N:43]=2)=[CH:34][C:33]=1[CH3:49].[Cl:50][C:51]1[CH:58]=[CH:57][C:54]([CH2:55]Cl)=[CH:53][CH:52]=1.FC1C=C(F)C=CC=1C1C=C(COS(C)(=O)=O)C(=O)N(CC(C)C)N=1>>[C:45](... | 2 |
C(#N)C1=CC(=C(C(=C1)C)C1=C2CC[C@H](C2=C(C=C1)F)OC1=CC2=C([C@@H](CO2)CC(=O)OC)C=C1)C>>C(#N)C1=CC(=C(C(=C1)C)C1=C2CC[C@H](C2=C(C=C1)F)OC1=CC2=C([C@@H](CO2)CC(=O)O)C=C1)C | 5 |
OC1=NC=2C=CC3=C(C2C=C1)C1=C(S3)C(N[C@@H](CN1)C)=O.C(C=C)OCC=1C(=NC(=NC1)Cl)Cl>N(C)(C)C=O.CC(C)(C)[O-].[K+].O>C(C=C)OCC=1C(=NC(=NC1)Cl)OC1=NC=2C=CC3=C(C2C=C1)C1=C(S3)C(N[C@@H](CN1)C)=O | 3 |
C1(=CC=CC=C1)S(=O)(=O)O.C(C)(C)[C@]1(C[C@@H](CC1)N[C@@H]1[C@@H](COCC1)OC)C(=O)N1CC=2C=C(C=NC2CC1)C(F)(F)F>O.C([O-])([O-])=O.[K+].[K+]>C(CCC(=O)O)(=O)O.C(C)(C)[C@]1(C[C@@H](CC1)N[C@@H]1[C@@H](COCC1)OC)C(=O)N1CC=2C=C(C=NC2CC1)C(F)(F)F | 3 |
C(C)OC(OCC)OCC.C(C)(=O)OCCC.COC[C@H](C(C)(C)C)NC1=C(C=NC2=CC=CC=C12)N>Cl.N1=CC=CC=C1>COC[C@H](C(C)(C)C)N1C=NC=2C=NC=3C=CC=CC3C21 | 3 |
[O:1]([NH2:3])[CH3:2].Cl[C:5]1[N:13]=[CH:12][N:11]=[C:10]2[C:6]=1[N:7]=[CH:8][N:9]2[C@@H:14]1[O:20][C@H:19]([CH2:21][OH:22])[C@@H:17]([OH:18])[C@@:15]1([CH3:23])[OH:16]>>[CH3:23][C@@:15]1([OH:16])[C@H:17]([OH:18])[C@@H:19]([CH2:21][OH:22])[O:20][C@H:14]1[N:9]1[CH:8]=[N:7][C:6]2[C:10]1=[N:11][CH:12]=[N:13][C:5]=2[NH:3][... | 1 |
C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[C:20]1(=[O:50])[N:24]([CH:25]([CH2:42][CH2:43]O)[C:26]([NH:28][CH:29]([CH2:34][CH2:35][CH2:36][CH:37]([O:40][CH3:41])[O:38][CH3:39])[C:30]([O:32][CH3:33])=[O:31])=[O:27])[C:23](=[O:45])[C:22]2=[CH:46][CH:47]=[CH:48][CH:49]=[C:21]12.[C:51]([OH:54])(=[S:53])[CH3:52]>O1CCCC1>[C:23]1... | 1 |
CC=1SC=C(N1)C(=O)N1CCOC2(C1)CCN(CC2)C(=O)OC(C)(C)C>>Cl.CC=1SC=C(N1)C(=O)N1CCOC2(C1)CCNCC2 | 5 |
[O:1]=[CH:2][CH:3]=[C:4]1[O:10][CH:9]2[N:6]([C:7](=[O:11])[CH2:8]2)[CH:5]1[C:12]([O:14][CH2:15]C1C=CC=CC=1)=[O:13]>C(Cl)(Cl)Cl>[O:1]=[CH:2][CH:3]=[C:4]1[O:10][CH:9]2[N:6]([C:7](=[O:11])[CH2:8]2)[CH:5]1[C:12]([O:14][CH3:15])=[O:13] | 1 |
[Br:1][C:2]1[CH:11]=[CH:10][C:9]2[C:4](=[CH:5][C:6](Br)=[CH:7][CH:8]=2)[CH:3]=1.C([Li])CCC.[B:18](OC)([O:21]C)[O:19]C.Cl>CCCCCC.O1CCCC1>[Br:1][C:2]1[CH:3]=[C:4]2[C:9]([CH:8]=[CH:7][C:6]([B:18]([OH:21])[OH:19])=[CH:5]2)=[CH:10][CH:11]=1 | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][C:9]([O:11][C:12]([CH3:15])([CH3:14])[CH3:13])=[O:10])=[CH:4][C:3]=1[CH3:16].[Cl:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[N:24]=[C:25]=[O:26].CCN(CC)CC>C1COCC1>[Cl:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][C:19]=1[NH:24][C:25](=[O:26])[NH:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8]... | 1 |
[Br:1]N1C(=O)CCC1=O.[Cl:9][C:10]1[C:11]2[N:12]([C:16]([CH:19]3[CH2:39][N:23]4[C:24](=[O:38])[CH2:25][N:26]([C:28]([O:30][CH2:31][C:32]5[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=5)=[O:29])[CH2:27][CH:22]4[CH2:21][CH2:20]3)=[N:17][CH:18]=2)[CH:13]=[CH:14][N:15]=1>CN(C=O)C>[Br:1][C:18]1[N:17]=[C:16]([C@H:19]2[CH2:39][N:23]3[C... | 2 |
C(C1=CC=CC=C1)Br.ClC1=CC=C2C(=N1)C=C(N2)C=2OC=CN2>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)N1C(=CC2=NC(=CC=C21)Cl)C=2OC=CN2 | 3 |
O=C1NC2=CC=C(C=C2C1)C1=NN=C(S1)NC[C@H](CC1=CC=C(C=C1)C(F)(F)F)NC(OC(C)(C)C)=O>ClCCl.C(=O)(C(F)(F)F)O>N[C@H](CNC1=NN=C(S1)C=1C=C2CC(NC2=CC1)=O)CC1=CC=C(C=C1)C(F)(F)F | 3 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([NH:11][C:12]2[C:13]3[N:29]=[CH:28][S:27][C:14]=3[N:15]=[C:16]([N:18]3[CH2:23][CH2:22][CH2:21][CH:20]([C:24](O)=[O:25])[CH2:19]3)[N:17]=2)[CH:6]=[CH:7][C:8]=1[O:9][CH3:10].[NH2:30][C:31]1[CH:36]=[CH:35][C:34]([C:37]2[N:38]([CH3:43])[C:39]([SH:42])=[N:40][N:41]=2)=[CH:33][CH:32]=1.O=P(Cl)(... | 1 |
ClC=1C=C(C=NC1OCC(F)(F)F)CO>C(C)(=O)OCC.[O-2].[O-2].[Mn+4]>ClC=1C(=NC=C(C=O)C1)OCC(F)(F)F | 3 |
Cl.[CH3:2][NH:3][O:4][CH3:5].[Cl:6][C:7]1[C:8]([CH2:17][N:18]2[C:22]([C:23]([OH:25])=O)=[CH:21][C:20]([O:26][CH:27]([CH3:29])[CH3:28])=[N:19]2)=[N:9][CH:10]=[C:11]([C:13]([F:16])([F:15])[F:14])[CH:12]=1.Cl.C(N=C=NCCCN(C)C)C.O.ON1C2C=CC=CC=2N=N1>O.CN(C)C=O.C(N(CC)CC)C>[Cl:6][C:7]1[C:8]([CH2:17][N:18]2[C:22]([C:23]([N:3]... | 2 |
[C:1]1([C:7]2[CH:8]=[C:9]3[C:14](=[N:15][C:16]=2[C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[N:13]([CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH2:28][C:29]([O:31]CC)=[O:30])[CH2:12][CH2:11][CH2:10]3)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[OH-].[Li+]>C1COCC1>[C:1]1([C:7]2[CH:8]=[C:9]3[C:14](=[N:15][C:16]=2[C:17]2[CH:18]=[C... | 1 |
[N:1]12[CH2:7][C:4]([C:8]([C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)([C:10]3[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=3)[OH:9])([CH2:5][CH2:6]1)[CH2:3][CH2:2]2.[C:22]1([CH2:28][O:29][CH2:30][CH2:31][CH2:32][CH2:33][Br:34])[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1>CC#N>[Br-:34].[OH:9][C:8]([C:16]1[CH:21]=[CH:20][CH:19]=[... | 1 |
ClC1=C(C(=NC(=N1)Cl)Cl)Cl.NC1=CC=2C3=C(C(N(C2C=C1)C)=O)OCC([C@@H](N3)C3CC3)(F)F>CS(=O)C.C(C)(C)N(C(C)C)CC>C1(CC1)[C@@H]1NC2=C(C(N(C=3C=CC(=CC23)NC2=NC(=NC(=C2Cl)Cl)Cl)C)=O)OCC1(F)F | 3 |
ClC1=CC=C(C=C1)C1(CCN(CC1)C(=O)OC(C)(C)C)NS(=O)(=O)C1=CC=C(C=C1)OC(F)(F)F>C(C)OCC.Cl.O1CCOCC1>ClC1=CC=C(C=C1)C1(CCNCC1)NS(=O)(=O)C1=CC=C(C=C1)OC(F)(F)F | 3 |
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([NH:14][C:15]2[C:24]3[C:19](=[CH:20][C:21]([Cl:25])=[CH:22][CH:23]=3)[N:18]=[CH:17][N:16]=2)[CH2:10][CH2:9]1)=O)(C)(C)C>O1CCOCC1.Cl>[ClH:25].[ClH:25].[Cl:25][C:21]1[CH:20]=[C:19]2[C:24]([C:15]([NH:14][CH:11]3[CH2:12][CH2:13][NH:8][CH2:9][CH2:10]3)=[N:16][CH:17]=[N:18]2)=[CH:23][CH:22]... | 1 |
OCC1=C(C=NC(=C1OC)C)CNC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C#N>>OCC1=C(C=NC(=C1OC)C)CNC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C(N)=N | 5 |
BrC=1C(=CC=C(C=O)C1)OC.CC1=C(C(=CC=C1)C)B(O)O>O.COCCOC.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+]>OC=1C=C(C=C(C1)C1=C(C=CC=C1C)C)C=O | 3 |
CS(=O)(=O)Cl.C(C1=CC=CC=C1)OC1=CC(=C(C=C1)[C@H]([C@H]1N(C(CC1)=O)CCNC(OC(C)(C)C)=O)O)C>>C(C)(C)(C)OC(=O)N1[C@H]([C@H]2N(CC1)C(CC2)=O)C2=C(C=C(C=C2)OCC2=CC=CC=C2)C | 5 |
C(=O)C=O.C1(CCCCC1)C(C=O)C>O.CO[H].N>C1(CCCCC1)C(C)N1C=NC=C1.N1(N=CC=C1)C1CN(CCC1)C(=O)OC(C)(C)C | 3 |
COC(C(CC1=CC=C(C=C1)O)NC1=C(C=CC=C1)C(C1=CC=C(C=C1)C(C)(C)C)=O)=O>>COC(C(CC1=CC=C(C=C1)OCCBr)NC1=C(C=CC=C1)C(C1=CC=C(C=C1)C(C)(C)C)=O)=O | 5 |
FC1=CC=C(C=C1)NC(=O)C1(CC1)C(=O)F.NC1=CC=C(C=N1)OC1=C2C(=NC=C1)C=C(S2)C2=CC=C(C(=O)NC)C=C2>CC#N>FC1=CC=C(C=C1)N(C(=O)C1(CC1)C(=O)N)C1=NC=C(C=C1)OC1=C2C(=NC=C1)C=C(S2)C2=CC=C(C=C2)C(NC)=O | 3 |
ClC=1C=C(C=CC1Cl)C(C(=O)N1CCC(CC1)NC(OCCCC)=O)C1(CCCCC1)O>>ClC=1C=C(C=CC1Cl)C(CN1CCC(CC1)NC(OC(C)(C)C)=O)C1(CCCCC1)O | 5 |
C(C)(C)(C)OC(=O)N([C@@H](C)C(=O)O)C.N[C@H](C(=O)N1C[C@@H]2N(C[C@H]1C(=O)N[C@@H]1CCOC3=CC(=CC=C13)F)C[C@@H](C2)OCC(F)(F)F)C2CCCCC2>N(C)(C)C=O.Cl.C(C)(C)N(C(C)C)CC.CN(C)C(=[N+](C)C)ON1C2=C(C=CC=C2)N=N1.F[P-](F)(F)(F)(F)F>C1(CCCCC1)[C@@H](C(=O)N1C[C@@H]2N(C[C@H]1C(=O)N[C@@H]1CCOC3=CC(=CC=C13)F)C[C@@H](C2)OCC(F)(F)F)NC([C@... | 3 |
[NH2:1][C:2]1[C:7]([Cl:8])=[CH:6][C:5]([C:9](=[O:20])[CH2:10][CH2:11][CH2:12][CH2:13][N:14]2[CH2:19][CH2:18][CH2:17][CH2:16][CH2:15]2)=[C:4]([O:21][CH3:22])[CH:3]=1.Br[CH2:24][CH2:25]C>>[ClH:8].[NH2:1][C:2]1[C:7]([Cl:8])=[CH:6][C:5]([C:9](=[O:20])[CH2:10][CH2:11][CH2:12][CH2:13][N:14]2[CH2:15][CH2:16][CH2:17][CH2:18][C... | 1 |
[C:1](O)(=[O:3])[CH3:2].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(C(C)C)C(C)C.[O:38]=[C:39]([C:55]1[C:63]2[C:58](=[CH:59][CH:60]=[CH:61][CH:62]=2)[N:57]([CH:64]2[CH2:69][CH2:68][NH:67][CH2:66][CH2:65]2)[CH:56]=1)[CH2:40][CH2:41][CH2:42][CH2:43][NH:44][C:45]([NH:47][CH2:48][C:49]1[CH:50]=[N:51][CH:52]=[... | 2 |
CC([N:4]1[C:8]2[CH:9]=[CH:10][C:11]([Br:14])=[C:12]([Cl:13])[C:7]=2[C:6]([O:15]C(C)=O)=[CH:5]1)=O.C[O-].[Na+]>CN(C)C=O>[Br:14][C:11]1[C:12]([Cl:13])=[C:7]2[C:8](=[CH:9][CH:10]=1)[NH:4][CH:5]=[C:6]2[OH:15] | 1 |
FC1=C(C=CC=C1F)Br.C(CCCC)[C@@H]1CC[C@H](CC1)CCCCC1CCC(CC1)=O>>FC1=C(C(=CC=C1)C1=CCC(CC1)CCCC[C@@H]1CC[C@H](CC1)CCCCC)F | 5 |
Cl.C(C)OC1=C(C(OCC)=N)C=CC(=C1)OC.ClC1=CC=C(C=C1)C(C(CC1CCCC1)N)N>CCN(CC)CC.CCO[H]>ClC1=CC=C(C=C1)C1C(N=C(N1)C1=C(C=C(C=C1)OC)OCC)CC1CCCC1 | 3 |
CSC(N[N+](=O)[O-])=N.N1N=C(C=C1)CNCCN>>[N+](=O)([O-])NC(=N)NCCNCC1=NNC=C1.CNC(=N[N+](=O)[O-])NCCNCC1=NNC=C1 | 3 |
CC(=O)C1=CC=C(C=C1)N.C(C)(=O)C=1C=C(N)C=C(C1)C(C)=O>>C(C)(=O)C1=CC=C(C=C1)NC(=O)NC1=CC(=CC(=C1)C(C)=O)C(C)=O | 5 |
FC(F)(F)C([O-])=O.[CH2:8]([NH:10][C:11]([C:13]1[CH:29]=[CH:28][C:16]2[N:17]([CH:22]3[CH2:27][CH2:26][NH2+:25][CH2:24][CH2:23]3)[C:18](=[O:21])[N:19]([CH3:20])[C:15]=2[CH:14]=1)=[O:12])[CH3:9].C(N(CC)CC)C.[Cl:37][CH2:38][C:39]([N:41]1[CH2:46][CH2:45][C:44]([CH3:48])([CH3:47])[CH2:43][CH2:42]1)=[O:40].C(=O)(O)[O-].[Na+]>... | 2 |
CS(=O)(=O)Cl.C(=O)OCC#CCO>CCN(CC)CC.COC(OC)=O>CS(=O)(=O)OCC#CCOC=O | 3 |
FC(C=1C=C(C(=O)Cl)C=CC1)(F)F.CC1=C(C=CC=C1B1OC(C(O1)(C)C)(C)C)N>ClCCl.CCN(CC)CC>CC1=C(C=CC=C1B1OC(C(O1)(C)C)(C)C)NC(C1=CC(=CC=C1)C(F)(F)F)=O | 3 |
ClC1=NC(=NC=C1)C=O>>ClC1=NC(=NC=C1)CO | 5 |
Br[C:2]1[N:7]=[C:6]([C:8]([NH:10][C:11]2[CH:12]=[N:13][CH:14]=[CH:15][C:16]=2[C@@H:17]2[O:22][C@H:21]([CH3:23])[C@:20]([OH:25])([CH3:24])[C@H:19]([NH:26][C:27](=[O:33])[O:28][C:29]([CH3:32])([CH3:31])[CH3:30])[CH2:18]2)=[O:9])[CH:5]=[CH:4][C:3]=1[F:34].[F:35][C:36]1[N:41]=[C:40]([NH2:42])[CH:39]=[CH:38][C:37]=1B1OC(C)(... | 2 |
C(NC(=O)[O-])C.[OH:7][C:8]1[CH:9]=[CH:10][C:11]2[CH:12]([CH3:20])[CH:13]3[CH2:17][NH:16][CH2:15][CH:14]3[C:18]=2[CH:19]=1.[F:21][C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][CH:29]=1)[CH2:25]Br>>[F:21][C:22]1[CH:23]=[C:24]([CH:27]=[CH:28][CH:29]=1)[CH2:25][O:7][C:8]1[CH:9]=[CH:10][C:11]2[CH:12]([CH3:20])[CH:13]3[CH2:17][NH:16]... | 1 |
[OH:1][C:2]1[CH:17]=[CH:16][CH:15]=[CH:14][C:3]=1[C:4]([NH:6][C:7]([CH3:13])([CH3:12])[C:8]([O:10][CH3:11])=[O:9])=[O:5].C([O-])([O-])=O.[K+].[K+].Cl[CH2:25][CH:26]1[CH2:28][O:27]1>C(#N)C.CCOC(C)=O>[CH3:13][C:7]([NH:6][C:4](=[O:5])[C:3]1[CH:14]=[CH:15][CH:16]=[CH:17][C:2]=1[O:1][CH2:25][CH:26]1[CH2:28][O:27]1)([CH3:12]... | 1 |
N12C[C@@H](C(CC1)CC2)O.C(C)(C)(C)OC(=O)N(CC(=O)O)C1=CC=CC=C1>C1CCCO1.C1(CCCCC1)N=C=NC1CCCCC1>C(C)(C)(C)OC(=O)NC(C(=O)O[C@H]1CN2CCC1CC2)C2=CC=CC=C2 | 3 |
C[O:2][CH:3](OC)[C:4](=O)[CH3:5].[CH2:9]([C:16]1[C:17]([NH2:28])=[N:18][CH:19]=[C:20]([C:22]2[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=2)[N:21]=1)[C:10]1[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=1>>[CH2:9]([C:16]1[NH:21][C:20]([C:22]2[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=2)=[CH:19][N:18]2[C:3](=[O:2])[C:4]([CH3:5])=[N:28][C:17... | 1 |
NC(CCCC)C(=O)O>ClS(Cl)=O.CCO[H]>Cl.NC(C(=O)OCC)CCCC | 3 |
C(C(=C)C)(=O)Cl>O.C(C)OCC.C1CCNC1.CCN(CC)CC>CC(C(=O)N1CCCC1)=C | 3 |
[O:1]=[C:2]1[CH:6]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[C:5]2[CH:13]=[C:14]([O:17][C:18](=[O:22])[C:19](Cl)=[O:20])[CH:15]=[CH:16][C:4]=2[O:3]1.[CH:23]1[C:28]([N+:29]([O-:31])=[O:30])=[CH:27][CH:26]=[C:25]([OH:32])[CH:24]=1>C1(C)C=CC=CC=1>[O:1]=[C:2]1[CH:6]([C:7]2[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=2)[C:5]2[CH:... | 1 |
[CH2:1]([N:5]1[C:9]([CH2:10][N:11]([CH2:17][C:18]2[CH:19]=[C:20]3[C:24](=[CH:25][CH:26]=2)[NH:23][CH:22]=[CH:21]3)[CH2:12][CH2:13][CH:14]([CH3:16])[CH3:15])=[C:8]([Cl:27])[N:7]=[C:6]1[C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=1[CH3:34])[CH2:2][CH2:3][CH3:4].ClS([N:39]=[C:40]=O)(=O)=O.CN(C=O)C.[OH-].[NH4+]>C(#N)C>[CH2:... | 1 |
[NH2:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4](Br)[N:3]=1.C([O-])([O-])=O.[Na+].[Na+]>C(#N)C.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1>[N:3]1[C:2]([NH2:1])=[CH:7][CH:6]=[CH:5][C:4]=1[C:7]1[CH:2]=[N:3... | 1 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([OH:13])=[CH:11][C:10]([C:14]#[N:15])=[N:9]2)=[CH:4][CH:3]=1.Br[CH2:17][N:18]1[C:22](=[O:23])[C:21]2[C:24]([CH:30]([CH3:32])[CH3:31])=[CH:25][C:26]([O:28][CH3:29])=[CH:27][C:20]=2[S:19]1(=[O:34])=[O:33].[F-].[K+].CN(C=O)C>O>[CH:30]([C:24]1[C:21]2[C:22](=[O:23])[N:18]([CH2:17]... | 1 |
[CH3:1][O:2][C:3](=[O:30])[C@@H:4]([CH3:29])[CH2:5][C@H:6]([NH:21]C(OC(C)(C)C)=O)[C:7](=[O:20])[NH:8][C:9]([CH3:19])([CH3:18])[CH2:10][C:11]1[CH:16]=[CH:15][C:14]([F:17])=[CH:13][CH:12]=1.[F:31][C:32]([F:37])([F:36])[C:33]([OH:35])=[O:34]>C(Cl)Cl>[OH:35][C:33]([C:32]([F:37])([F:36])[F:31])=[O:34].[CH3:1][O:2][C:3](=[O:... | 2 |
ClC1=NC(=CC2=C1C=NN2)Cl.Cl.ClCCN1CCC(CC1)C#N>CC#N.C([O-])([O-])=O.[K+].[K+].[I-].[K+]>ClC1=NC(=CC2=C1C=NN2CCN2CCC(CC2)C#N)Cl | 3 |
C1(=CC=C(C=C1)OC)O[H].FC1=C(C(=O)OCC)C(=CC=C1)OC1=CC2=C(C=C1)OCO2>CS(=O)C>COC1=CC=C([O-])C=C1.[Na+].COC1=CC=C(OC2=C(C(=O)OCC)C(=CC=C2)OC2=CC3=C(C=C2)OCO3)C=C1 | 3 |
[N:1]1([C:6]2[CH:11]=[CH:10][C:9]([C:12]3[C:16]4[CH2:17][C:18]5[S:19][CH:20]=[CH:21][C:22]=5[C:15]=4[N:14](COCC[Si](C)(C)C)[N:13]=3)=[CH:8][CH:7]=2)[CH2:5][CH2:4][CH2:3][CH2:2]1.Cl>CO>[N:1]1([C:6]2[CH:7]=[CH:8][C:9]([C:12]3[C:16]4[CH2:17][C:18]5[S:19][CH:20]=[CH:21][C:22]=5[C:15]=4[NH:14][N:13]=3)=[CH:10][CH:11]=2)[CH2... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH2:9][CH2:10]O)[CH:6]=[CH:7][CH:8]=1.C1C=CC(P(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C(Br)(Br)(Br)[Br:32]>C(Cl)Cl.O>[Br:32][CH2:10][CH2:9][C:5]1[CH:6]=[CH:7][CH:8]=[C:3]([O:2][CH3:1])[CH:4]=1 | 2 |
[CH2:1]([C:5]1[N:9]([CH2:10][C:11]2[CH:16]=[CH:15][C:14]([C:17]3[C:18]([C:23]([O:25]C(C)(C)C)=[O:24])=[CH:19][CH:20]=[CH:21][CH:22]=3)=[CH:13][CH:12]=2)[C:8]2[C:30]([C:34]#[N:35])=[CH:31][CH:32]=[CH:33][C:7]=2[N:6]=1)[CH2:2][CH2:3][CH3:4].FC(F)(F)C(O)=O>C(Cl)Cl>[CH2:1]([C:5]1[N:9]([CH2:10][C:11]2[CH:12]=[CH:13][C:14]([... | 1 |
[NH2:1]/[C:2](/[CH3:6])=[CH:3]\[C:4]#[N:5].[OH:7][CH2:8][CH2:9][NH:10]N>C(O)CCCC>[NH2:5][C:4]1[N:10]([CH2:9][CH2:8][OH:7])[N:1]=[C:2]([CH3:6])[CH:3]=1 | 1 |
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