smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[C:1]([OH:7])(=[O:6])[CH2:2][CH2:3][C:4]#[CH:5].[Li+].CC([N-]C(C)C)C.Cl[C:17]([O:19][CH2:20][CH3:21])=[O:18].P([O-])(O)(O)=O.[K+]>C1COCC1.C(O)(=O)C>[CH2:20]([O:19][C:17](=[O:18])[C:5]#[C:4][CH2:3][CH2:2][C:1]([OH:7])=[O:6])[CH3:21] | 1 |
[C:1]([O:7][CH2:8][N:9]1[C:13]2[N:14]=[N:15][CH:16]=[C:17]([C:18]3[CH:19]=[N:20][N:21]([CH:23]4[CH2:27][CH2:26][CH2:25][CH:24]4[CH:28]=O)[CH:22]=3)[C:12]=2[CH:11]=[CH:10]1)(=[O:6])[C:2]([CH3:5])([CH3:4])[CH3:3].[OH-].[NH4+:31].II>C1COCC1>[C:1]([O:7][CH2:8][N:9]1[C:13]2[N:14]=[N:15][CH:16]=[C:17]([C:18]3[CH:19]=[N:20][N... | 2 |
C(=O)O.CO.ClC1=CC=C(S1)C=CS(=O)(=O)Cl.C(C1=CC=CC=C1)OC(=O)N1CC(N(CC1)CCN1C=CC=2C=NC=CC21)=O>[Pd]>ClC1=CC=C(S1)C=CS(=O)(=O)N1CC(N(CC1)CCN1C=CC=2C=NC=CC21)=O | 3 |
O=C1CC2(CN(C2)C(=O)OC(C)(C)C)CC1>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[Li+].FC(S(=O)(=O)N(S(=O)(=O)C(F)(F)F)C1=NC=C(C=C1)Cl)(F)F>FC(S(=O)(=O)OC=1CC2(CN(C2)C(=O)OC(C)(C)C)CC1)(F)F | 3 |
C(#N)C1=NC=CC(=C1)C=1C(=C2CCCC2=CC1)CC(=O)Cl.C(C)(C)N1N=C(C=C1C1(COC1)OC)S(=O)(=O)N>CC(C)(C)[O-].[K+].C1CCCO1.CS(=O)C>C(#N)C1=NC=CC(=C1)C=1C(=C2CCCC2=CC1)CC(=O)NS(=O)(=O)C1=NN(C(=C1)C1(COC1)OC)C(C)C | 3 |
N1=CC(=CC=C1)C=1C=C(C(=O)O)C=CC1.NCC(CN1CC2=CC=CC=C2CC1)O>ClCCl.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>C1N(CCC2=CC=CC=C12)CC(CNC(C1=CC(=CC=C1)C=1C=NC=CC1)=O)O | 3 |
[C-]#N.[Zn+2].[C-]#N.FC1=C(C=CC(=C1)F)/C=C/C1=NC=C(C=C1)S(=O)(=O)C1=CC(=CC=C1)Br>>FC1=C(C=CC(=C1)F)/C=C/C1=NC=C(C=C1)S(=O)(=O)C1=CC(=CC=C1)C#N | 5 |
C=C(C)C=1SC(=CN1)S(=O)(=O)N>O.C[N+]1(CCOCC1)[O-].CC(=O)C.[Os](=O)(=O)(=O)=O.CC(C)(C)O.[O-]S(=O)(=S)[O-].[Na+].[Na+]>OCC(C)(O)C=1SC(=CN1)S(=O)(=O)N | 3 |
C([O:8][C:9]1[CH:14]=[C:13]([N+:15]([O-])=O)[C:12]([NH:18][C:19]([CH:21]2[CH2:26][CH2:25][O:24][CH2:23][CH2:22]2)=O)=[C:11]([CH3:27])[CH:10]=1)C1C=CC=CC=1.[H][H]>C(O)(=O)C.[Pd]>[CH3:27][C:11]1[C:12]2[NH:18][C:19]([CH:21]3[CH2:26][CH2:25][O:24][CH2:23][CH2:22]3)=[N:15][C:13]=2[CH:14]=[C:9]([OH:8])[CH:10]=1 | 1 |
[Cl:1][C:2]1[CH:24]=[CH:23][C:5]([C:6]([NH:8][N:9]2[C:13]3[CH:14]=[CH:15][C:16]([C:18]([O:20]C)=[O:19])=[CH:17][C:12]=3[NH:11][C:10]2=[S:22])=[O:7])=[CH:4][C:3]=1[S:25](=[O:28])(=[O:27])[NH2:26].Cl>[OH-].[Na+]>[Cl:1][C:2]1[CH:24]=[CH:23][C:5]([C:6]([NH:8][N:9]2[C:13]3[CH:14]=[CH:15][C:16]([C:18]([OH:20])=[O:19])=[CH:17... | 1 |
FC1=CC=C(CBr)C=C1.CC=1SC(=C(N1)C(=O)N1[C@@H]([C@@H]2C[C@@H]2C1)CO)C1=CC=CC=C1>C1CCCO1.[H-].[Na+]>FC1=CC=C(COC[C@@H]2[C@@H]3C[C@@H]3CN2C(=O)C=2N=C(SC2C2=CC=CC=C2)C)C=C1 | 3 |
BrC1=CC(=CC=2N(C=NC21)C)O[C@H]2CC[C@H](CC2)NC[C@H](C(F)(F)F)O.COCCN1N=C(C=C1C)N>C([O-])([O-])=O.[K+].[K+].C(C)(=O)O.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.C1=CC=C(C=C1)C=CC(=O)C=CC2=CC=CC=C2.[Pd].[Pd].CC(C)(C)O.CC(C)C1=CC(=C(C(=C1)C(C)C)C2=C(C=CC(=C2P(C3CCCCC3)C4CCCCC4)OC)OC)C(C)C>FC([C... | 3 |
COC=1C=C2C(=C(C(C2=CC1)=CC1=CC=C(C=C1)SC)C)CC(=O)O>>COC=1C=C2C(=C(C(C2=CC1)=CC1=CC=C(C=C1)S(=O)C)C)CC(=O)O | 5 |
N1C(CC(CC1)=O)=O>>C1(=CC=CC=C1)NNC1=CC(NCC1)=O | 5 |
Cl.N1=C(C=CC=C1)CCl.NC1=NC(=C(C(=C1C#N)C1=CC=C(C=C1)NC(C)=O)C#N)S>N(C)(C)C=O.C(O)([O-])=O.[Na+]>NC1=NC(=C(C(=C1C#N)C1=CC=C(C=C1)NC(C)=O)C#N)SCC1=NC=CC=C1 | 3 |
ClC1=C(C=CC=C1)CCN.ClC1=C(C=C(N=N1)NC1=NC(=NC=C1)S(=O)C)C1=CC=CC=C1>N(C)(C)C=O>ClC1=C(CCNC2=NC=CC(=N2)NC=2N=NC(=C(C2)C2=CC=CC=C2)Cl)C=CC=C1 | 3 |
FC1=C(N)C=CC=C1C(F)(F)F.FC1=CC=C(C=C1)C=1SCC(N1)C(=O)O>N(C)(C)C=O.C1(=CC=NC=C1)N(C)C.C(C)(C)N(C(C)C)CC.C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)Br.F[P-](F)(F)(F)(F)F>FC1=C(C=CC=C1C(F)(F)F)NC(=O)C1N=C(SC1)C1=CC=C(C=C1)F | 3 |
IC1=CC=CC=C1.BrC1=CC=C(C=C1)S>CS(=O)C.[OH-].[K+].[O-2].[In+3].[O-2].[O-2].[In+3]>BrC1=CC=C(C=C1)SC1=CC=CC=C1 | 3 |
ClC=1C=CC2=C(SC(=C2)S(=O)(=O)Cl)C1.N1CCC(CC1)=O>>ClC=1C=CC2=C(SC(=C2)S(=O)(=O)N2CCC(CC2)=O)C1 | 5 |
C(C1=CC=CC=C1)O[C@H]1C[C@H](CCC1)O>>C(C1=CC=CC=C1)OC1CC(CCC1)O | 5 |
C(CCC(=O)O)(=O)O.ClC=1C=C(C=CC1OCC1=NC=CC=C1)NC1=C(C=NC2=CC(=C(C=C12)NC(\C=C\[C@@H]1N(CCC1)C)=O)OCC)C#N>ClCCl>C(CCC(=O)O)(=O)O.ClC=1C=C(C=CC1OCC1=NC=CC=C1)NC1=C(C=NC2=CC(=C(C=C12)NC(\C=C\[C@@H]1N(CCC1)C)=O)OCC)C#N | 3 |
[N+](=O)([O-])C1=C(C(=O)Cl)C=CC=C1.NC1=NC=C(C=C1)Br>ClCCl.c1ccncc1>BrC=1C=CC(=NC1)NC(=O)C1=C(C=CC=C1)[N+](=O)[O-] | 3 |
C1(=CC=CC=C1)B(O)O.BrC1=CC=CC(=N1)C(CC=1C=C2C=NNC2=C(C1)C)NC(=O)N1CCC(CC1)N1C(NC2=CC=CC=C2C1)=O>C1(=CC=CC=C1)C.CCO[H].C([O-])([O-])=O.[K+].[K+].c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>CC=1C=C(C=C2C=NNC12)CC(C1=NC(=CC=C1)C1=CC... | 3 |
[Br:1][C:2]1[S:3][CH:4]=[C:5]([C:7]([NH:9][C:10]2[C:11]([O:32][CH3:33])=[N:12][C:13]([NH:18][CH2:19][CH2:20][N:21]([CH:29]([CH3:31])[CH3:30])C(=O)OC(C)(C)C)=[N:14][C:15]=2[O:16][CH3:17])=[O:8])[N:6]=1>ClCCl.FC(F)(F)C(O)=O>[Br:1][C:2]1[S:3][CH:4]=[C:5]([C:7]([NH:9][C:10]2[C:15]([O:16][CH3:17])=[N:14][C:13]([NH:18][CH2:1... | 2 |
OCCN1CCCC1.ClCC(=O)C=1C(=C(NC1C)C=O)C>>CC1=C(NC(=C1C(COCCN1CCCC1)=O)C)C=O | 5 |
COC(C(P(=O)(OC)OC)NC(=O)OC(C)(C)C)=O.C1C(CC12CCC2)C=O>ClCCl.Cl.C1CCC2=NCCCN2CC1>C(C)(C)(C)OC(=O)N\C(\C(=O)OC)=C/C1CC2(C1)CCC2 | 3 |
Cl[C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([C:8]([F:11])([F:10])[F:9])[N:3]=1.B1(C=C)O[C:15](C)(C)[C:14](C)(C)O1.O.O.O.O.O.O.O.O.O.O.O.O.[O-]P([O-])([O-])=O.[Na+].[Na+].[Na+]>COCCOC.O>[F:9][C:8]([F:11])([F:10])[C:4]1[CH:5]=[CH:6][CH:7]=[C:2]([CH:14]=[CH2:15])[N:3]=1 | 2 |
Cl.CC1=CC=C(C=C1)NN.BrCCC(=O)Cl>>CC1=CC=C(C=C1)N1NC(CC1)=O | 5 |
[CH3:1][CH:2]1[CH:7]([C:8]([N:10]2[CH2:14][CH2:13][CH2:12][CH2:11]2)=[O:9])[CH2:6][CH2:5][N:4](C(OC(C)(C)C)=O)[CH2:3]1.[ClH:22]>O1CCOCC1>[ClH:22].[CH3:1][CH:2]1[CH:7]([C:8]([N:10]2[CH2:14][CH2:13][CH2:12][CH2:11]2)=[O:9])[CH2:6][CH2:5][NH:4][CH2:3]1 | 2 |
CI.BrC=1C(=C(C(=CC1)Cl)O)F>CC#N.C([O-])([O-])=O.[K+].[K+]>BrC1=C(C(=C(C=C1)Cl)OC)F | 3 |
[F:1][C:2]([F:9])([F:8])/[CH:3]=[CH:4]/[C:5](O)=[O:6].C(Cl)(=O)C(Cl)=O.[CH3:16][C:17]1[CH:26]=[C:25]([N:27]2[CH2:32][CH2:31][NH:30][CH2:29][CH:28]2[CH2:33][C:34]([O:36][CH3:37])=[O:35])[C:24]2[C:19](=[CH:20][CH:21]=[CH:22][CH:23]=2)[N:18]=1.C(N(C(C)C)CC)(C)C>C(Cl)Cl.CN(C=O)C>[CH3:16][C:17]1[CH:26]=[C:25]([N:27]2[CH2:32... | 1 |
C(C)(=O)OC(C)=O.COC=1C=C2C(=CC=NC2=CC1OC)OC=1C(=NC(=CC1)C)C(O)C1=NC(=CC=C1)C>C(Cl)(Cl)(Cl)[H].CCN(CC)CC>C(C)(=O)OC(C1=NC(=CC=C1)C)C1=NC(=CC=C1OC1=CC=NC2=CC(=C(C=C12)OC)OC)C | 3 |
C(C)(C)(C)OC(=O)N1CCC2=C(CC1)C(=C(C=C2)Cl)CS.BrC1=CN=C(S1)NCC1CC1>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C)(C)(C)OC(=O)N1CCC2=C(CC1)C(=C(C=C2)Cl)CSC2=CN=C(S2)NCC2CC2 | 3 |
IC=1C=C(C=CC1)O.CSCCO>C1CCCO1.c3c(P(c1ccccc1)c2ccccc2)cccc3.N(=NC(=O)OC(C)C)C(=O)OC(C)C>IC=1C=C(OCCSC)C=CC1 | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([CH:18]=[C:19]([C:21]#[N:22])[CH:20]=1)[CH2:5][O:6][C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][C:8]=1[CH2:13][C:14]([O:16][CH3:17])=[O:15].O.[BH4-].[Na+].C([O-])(O)=O.[Na+]>C1COCC1.O.O.O.O.O.O.[Co](Cl)Cl.C(Cl)Cl>[NH2:22][CH2:21][C:19]1[CH:18]=[C:4]([CH:3]=[C:2]([Br:1])[CH:20]=1)[CH2:5][O:6][C:7]1[CH:12... | 2 |
Cl[CH2:2][CH2:3][CH2:4][CH2:5][N:6]1[CH:11]=[CH:10][CH:9]=[C:8]([O:12][CH3:13])[C:7]1=[O:14].[C:15]([C:19]1[N:24]=[C:23]([N:25]2[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]2)[CH:22]=[C:21]([CH2:31][CH2:32][CH3:33])[N:20]=1)([CH3:18])([CH3:17])[CH3:16].[Br-].[Na+].C(N(C(C)C)C(C)C)C.C(=O)(O)[O-].[Na+]>C(OCC)(=O)C.O.CN1CCCC1=O... | 1 |
[F:1][C:2]([F:19])([F:18])[CH2:3][CH:4]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[N:7]([CH2:14][C:15]([NH2:17])=O)[CH2:6][CH2:5]1.CSC.B>C1COCC1>[F:19][C:2]([F:1])([F:18])[CH2:3][CH:4]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[N:7]([CH2:14][CH2:15][NH2:17])[CH2:6][CH2:5]1 | 2 |
BrCCCC.CC(CCCCC)NC1=CC=CC=C1>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>C(CCC)N(C1=CC=CC=C1)C(CCCCC)C | 3 |
C[O:2][C:3](=[O:31])[CH2:4][C:5]1[CH:10]=[CH:9][C:8]([C:11]#[C:12][C:13]2[CH:18]=[CH:17][C:16]([C:19]3([O:22][CH2:23][C:24]4[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=4)[CH2:21][CH2:20]3)=[C:15]([CH3:30])[CH:14]=2)=[CH:7][CH:6]=1.[OH-].[Na+]>C(O)C.O1CCCC1>[CH2:23]([O:22][C:19]1([C:16]2[CH:17]=[CH:18][C:13]([C:12]#[C:11][C:8... | 1 |
[F:1][C:2]([F:21])([F:20])[C:3]1[CH:4]=[C:5]2[CH:11]=[CH:10][N:9]([CH2:12][C:13]3[CH:18]=[CH:17][CH:16]=[C:15]([F:19])[CH:14]=3)[C:6]2=[N:7][CH:8]=1.CC[C:24]([O-:26])=[O:25].[OH-].[Na+]>C(O)C>[F:21][C:2]([F:20])([F:1])[C:3]1[CH:4]=[C:5]2[CH:11]=[C:10]([C:24]([OH:26])=[O:25])[N:9]([CH2:12][C:13]3[CH:18]=[CH:17][CH:16]=[... | 1 |
[C:1]1([CH2:17][CH2:18][CH2:19][C:20]([OH:22])=O)[C:14]2[C:15]3=[C:16]4[C:11](=[CH:12][CH:13]=2)[CH:10]=[CH:9][CH:8]=[C:7]4[CH:6]=[CH:5][C:4]3=[CH:3][CH:2]=1.O=S(Cl)[Cl:25]>C(Cl)Cl>[C:1]1([CH2:17][CH2:18][CH2:19][C:20]([Cl:25])=[O:22])[C:14]2[C:15]3=[C:16]4[C:11](=[CH:12][CH:13]=2)[CH:10]=[CH:9][CH:8]=[C:7]4[CH:6]=[CH:... | 2 |
ClCC(=O)C1=CC=CC=C1.C1(=CC=CC=C1)C(C(=O)O[C@H]1CN2CCC1CC2)NS(=O)(=O)C2=CC=CC=C2>CC#N.C(C)(=O)OCC>[Cl-].O=C(C[N+]12C[C@@H](C(CC1)CC2)OC(C(NS(=O)(=O)C2=CC=CC=C2)C2=CC=CC=C2)=O)C2=CC=CC=C2 | 3 |
ClCC=O.C(C1=CC=CC=C1)OCCOC1=CC=C(C=C1)N1CCNCC1>O.CO[H].C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C(C1=CC=CC=C1)OCCOC1=CC=C(C=C1)N1CCN(CC1)CCCl | 3 |
[Br-].[CH3:2][C:3]1([CH3:39])[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[N:5]([CH2:12][CH2:13][OH:14])[C:4]1=[CH:15][CH:16]=[C:17]1[CH2:21][CH2:20][C:19]([CH:22]=[CH:23][C:24]2[C:32]([CH3:34])([CH3:33])[C:31]3[C:26](=[CH:27][CH:28]=[CH:29][CH:30]=3)[N+:25]=2[CH2:35][CH2:36][OH:37])=[C:18]1[Cl:38].[N-:40]([S:48]([C:51](... | 2 |
SC1=CC=NC=C1.FC1=C(C=C(C=C1)[N+](=O)[O-])C(F)(F)F.FC(C=1C=C(C=CC1SC1=CC=NC=C1)[N+](=O)[O-])(F)F>>N1=C(C=CC=C1)SC1=CC=C(N)C=C1 | 5 |
[CH3:1][C:2]1([CH3:11])[CH2:7][CH:6]([OH:8])[CH2:5][C:4]([CH3:10])([CH3:9])[O:3]1.[CH3:12][S:13](Cl)(=[O:15])=[O:14].C(N(CC)CC)C>ClCCl>[CH3:1][C:2]1([CH3:11])[CH2:7][CH:6]([O:8][S:13]([CH3:12])(=[O:15])=[O:14])[CH2:5][C:4]([CH3:10])([CH3:9])[O:3]1 | 1 |
C(C1=CC=CC=C1)N(CC1=CC=C(C=C1)N(C)C)CC1=CC=C(N(C)C)C=C1>>CS(=O)(=O)[O-].C(C1=CC=CC=C1)[NH+](CC1=CC=C(C=C1)N(C)C)CC1=CC=C(C=C1)N(C)C | 5 |
[F:1][C:2]([F:11])([F:10])[C:3]1[CH:4]=[C:5]([CH:7]=[CH:8][CH:9]=1)[NH2:6].C(O[CH2:15][CH:16]([C:22]([O:24][CH2:25][CH3:26])=[O:23])[C:17]([O:19][CH2:20][CH3:21])=[O:18])C>>[F:1][C:2]([F:10])([F:11])[C:3]1[CH:4]=[C:5]([CH:7]=[CH:8][CH:9]=1)[NH:6][CH:15]=[C:16]([C:17]([O:19][CH2:20][CH3:21])=[O:18])[C:22]([O:24][CH2:25]... | 1 |
[Cl:1][C:2]1[CH:25]=[CH:24][C:5]([CH2:6][N:7]2[C:15]3[C:10](=[CH:11][C:12]([CH:16]=[C:17]4[S:21][C:20](=[S:22])[NH:19][C:18]4=[O:23])=[CH:13][CH:14]=3)[CH:9]=[N:8]2)=[C:4]([C:26]([F:29])([F:28])[F:27])[CH:3]=1.I[CH3:31]>>[Cl:1][C:2]1[CH:25]=[CH:24][C:5]([CH2:6][N:7]2[C:15]3[C:10](=[CH:11][C:12]([CH:16]=[C:17]4[S:21][CH... | 1 |
[C:1]12[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=1)[NH:6]C(=O)[O:4][C:2]2=O.[CH2:13]([O:15][CH2:16][CH2:17][N:18]1[C:22]2[CH:23]=[CH:24][CH:25]=[CH:26][C:21]=2[N:20]=[C:19]1[NH:27][C@@H:28]1[CH2:33][CH2:32][NH:31][C@@H:30]([CH2:34][C:35]2[CH:40]=[CH:39][CH:38]=[CH:37][CH:36]=2)[CH2:29]1)[CH3:14]>C(Cl)Cl>[NH2:6][C:7]1[CH:8]=[C... | 1 |
O1BOCC1.BrC1=CNC2=CC(=CC=C12)C(=O)OC>C1CCCO1.ClCCl.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+]>CC1=NC(=NC=C1)C1=CNC2=CC(=CC=C12)C(=O)O | 3 |
ClC1=C(C=CC=C1)N1C(C2=C(C=C1CO)NN=C2N2C(C1=CC=CC=C1C2=O)=O)=O>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>ClC1=C(C=CC=C1)N1C(C2=C(C=C1C=O)NN=C2N2C(C1=CC=CC=C1C2=O)=O)=O | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1.C(C1=CC=CC=C1)(C1=CC=CC=C1)NC1=NC(=CC=C1[N+](=O)[O-])Br>CC#N.C([O-])([O-])=O.[K+].[K+]>C(C1=CC=CC=C1)(C1=CC=CC=C1)NC1=C(C=CC(=N1)N1CCN(CC1)C(=O)OC(C)(C)C)[N+](=O)[O-] | 3 |
Cl.[CH2:2]([NH2:5])[CH2:3][CH3:4].[O:6]1[C:11]2[CH:12]=[CH:13][CH:14]=[C:15]([CH2:16][CH2:17][CH2:18][C:19](O)=[O:20])[C:10]=2[O:9][CH:8]=[CH:7]1.C(Cl)CCl>CN(C)C=O>[CH2:2]([NH:5][C:19](=[O:20])[CH2:18][CH2:17][CH2:16][C:15]1[C:10]2[O:9][CH:8]=[CH:7][O:6][C:11]=2[CH:12]=[CH:13][CH:14]=1)[CH2:3][CH3:4] | 1 |
BrCCCCCCBr.C(CCCCC)OC=1C=C(C(=CC1)O)C=1C(=CC=CC1)O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>C(CCCCC)OC1=CC=C(C=C1)C1=CC=C(C=C1)OCCCCCCBr | 3 |
C(C1=CC=CC=C1)N1C[C@H]([C@H](CC1)NS(=O)(=O)CC)COC1=CC=C(C=C1)C(C)C>>Cl.CC(C)C1=CC=C(OC[C@@H]2CNCC[C@@H]2NS(=O)(=O)CC)C=C1 | 5 |
NC=1C=NN(C1C(=O)[O-])CC1=C(C=C(C=C1)C(=O)OC)OC>CO[H].[HH].[Pd]>NC=1C=NN(C1C(=O)OCC)CC1=C(C=C(C=C1)C(=O)OC)OC | 4 |
C(#N)C=1C=NC=CC1.CNNC(C1=CC=C(C=C1)Cl)=O>CO[H].[Na]>CN1N=C(N=C1C=1C=NC=CC1)C1=CC=C(C=C1)Cl | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][C:10]=1[Cl:11])[N:7]([C:12](=[O:15])[NH:13][CH3:14])[C:6](=[O:16])[C:5]2=[O:17].[NH2:18][C:19]([NH2:21])=[S:20].C(N(CC)CC)C>O1CCCC1>[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][C:10]=1[Cl:11])[NH:7][C:12](=[O:15])[N:13]([CH3:14])[C:5]2([OH:17])[C:6]([NH:18][C:19]([NH2:21])=[S:20])=[O:16... | 1 |
BrC(C(=O)C1=CC=CC=C1)C.S(N)(=O)(=O)C1=CC=C(C=C1)[C@H]1[C@@H](C1)C(N)=S>CCO[H].C(O)([O-])=O.[Na+]>CC1=C(N=C(S1)[C@H]1[C@@H](C1)C1=CC=C(C=C1)S(=O)(=O)N)C1=CC=CC=C1 | 3 |
C(C)(=O)OC(C)=O.C(C)(C)(CC)O>C1(=CC=NC=C1)N(C)C.ClCCl.CCN(CC)CC>C(C)(=O)OC(C)(C)CC | 3 |
NC(=N)N.C(#N)CC1=CC=C(CC(C(=O)OC)C(C)=O)C=C1>>NC1=NC(=C(C(=N1)O)CC1=CC=C(C=C1)CC#N)C | 5 |
C[O:2][C:3]([C:5]1[CH:14]=[CH:13][C:12]2[C:7](=[CH:8][CH:9]=[C:10]([O:53][CH3:54])[C:11]=2[CH2:15][N:16]2[C:22](=[O:23])[C@@H:21]([NH:24][C:25](=[O:37])[C@@H:26]([N:28]([C:30]([O:32][C:33]([CH3:36])([CH3:35])[CH3:34])=[O:31])[CH3:29])[CH3:27])[CH2:20][N:19]([C:38](=[O:48])[C:39]3[CH:44]=[CH:43][C:42]([C:45](=[O:47])[CH... | 2 |
CC1(CN(CCC1C(=O)OC)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])C>C1CCCO1.[OH-].[Na+].[H-].[Al+3].[Li+].[H-].[H-].[H-]>OCC1C(CN(CC1)C(=O)OCC1=CC=C(C=C1)[N+](=O)[O-])(C)C | 3 |
CN1CCN(CC1)C1=C(C=C2C(NCC2)=O)C=CC=C1>>CN1CCN(CC1)C1=C(CC2C(NCC2)=O)C=CC=C1 | 5 |
[N+](=O)([O-])C1=C(NCC(=O)OCC)C=CC(=C1)NC(=O)C1=C(C=CC=C1)C1=CC=C(C=C1)C(F)(F)F>>O=C1CNC2=CC=C(C=C2N1)NC(=O)C=1C(=CC=CC1)C1=CC=C(C=C1)C(F)(F)F | 5 |
C(CC)N1C(=NC2=C(C1=CN)C=CS2)OCCC>c1ccncc1.BrN1C(CCC1=O)=O>BrC1=CC2=C(N=C(N(C2=CN)CCC)OCCC)S1 | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][C:10]=1[Cl:11])[C:7](=[NH:12])[NH:6][C:5]2=N.Cl.[C:15]1([CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][NH:26][C:27]2[S:28][CH2:29][C:30](=[NH:32])[N:31]=2)[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1.Cl.N1(C2SCC(=N)N=2)CCCCC1>>[ClH:1].[NH:12]=[C:7]1[C:8]2[C:4](=[CH:3][C:2]([Cl:1])=[C:10]([Cl... | 1 |
[NH2:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][C:9]=1[NH2:10])[C:5]#[N:6].[CH3:11][C:12](OC(C)=O)=O>CC(O)=O>[CH3:11][C:12]1[NH:10][C:9]2[CH:8]=[CH:7][C:4]([C:5]#[N:6])=[CH:3][C:2]=2[N:1]=1 | 1 |
NC1=C(C(=O)O)C=CC=N1>>NC1=C(C(=O)O)C=C(C=N1)[N+](=O)[O-] | 5 |
OC=1C2=C(C=NC1C(=O)OCC)C(=NO2)C2=CC=NC=C2>N(C)(C)C=O.CC[O-].[Na+].NCC(=O)O>OC=1C2=C(C=NC1C(=O)NCC(=O)O)C(=NO2)C2=CC=NC=C2 | 3 |
C(N(CC)C(C)C)(C)C.[C:10]([O:14][C:15]([N:17]1[CH2:22][CH2:21][C:20]([NH2:24])([CH3:23])[CH2:19][CH2:18]1)=[O:16])([CH3:13])([CH3:12])[CH3:11].Cl[CH2:26][C:27]([N:29]1[CH2:33][CH2:32][CH2:31][C@H:30]1[C:34]#[N:35])=[O:28].O>CN(C)C=O>[C:10]([O:14][C:15]([N:17]1[CH2:22][CH2:21][C:20]([NH:24][CH2:26][C:27]([N:29]2[CH2:33][... | 2 |
NC1=C2C(=NC=N1)N(N=C2C=O)CC=2N(C(C1=C(C=CC=C1C2)C)=O)C2=C(C=CC=C2)C>O.CC(C)(C)O.Cl(=O)[O-].[Na+].P(=O)(O)(O)[O-].[Na+].CC=CCC>NC1=C2C(=NC=N1)N(N=C2C(=O)N)CC=2N(C(C1=C(C=CC=C1C2)C)=O)C2=C(C=CC=C2)C.NC1=C2C(=NC=N1)N(N=C2C(=O)O)CC=2N(C(C1=C(C=CC=C1C2)C)=O)C2=C(C=CC=C2)C | 3 |
C1COCCN1.ClC1=CC=C(C=C1)C>ClCCl.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.CC(C)(C)[O-].[Na+]>CC1=CC=C(C=C1)N1CCOCC1 | 3 |
ClC1=CC=C(C=C1)C(N)C1=CC=CC=C1.CC1=NOC(=C1C=1OC2=C(C1)C=C(C=C2)CC(=O)O)C>C1CCCO1.CCN(CC)CC.OC1=CC=CC=2NN=NC21.CCN=C=NCCCN(C)C>ClC1=CC=C(C=C1)C(NC(CC=1C=CC2=C(C=C(O2)C=2C(=NOC2C)C)C1)=O)C1=CC=CC=C1 | 3 |
C(OC([NH:8][C@@H:9]([CH2:23][C@H:24]1[CH2:29][CH2:28][C@H:27]([F:30])[CH2:26][CH2:25]1)[CH2:10][N:11]([CH3:22])[C:12](=[O:21])[O:13][CH2:14][C:15]1[CH:20]=[CH:19][CH:18]=[CH:17][CH:16]=1)=O)(C)(C)C>C(O)(C(F)(F)F)=O.C(Cl)Cl>[NH2:8][C@@H:9]([CH2:23][C@H:24]1[CH2:25][CH2:26][C@H:27]([F:30])[CH2:28][CH2:29]1)[CH2:10][N:11]... | 1 |
[Cl:1][C:2]1[N:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[C:5]([C:12](Cl)=[O:13])=[CH:4][N:3]=1.[OH2:15]>>[Cl:1][C:2]1[N:7]=[C:6]([C:8]([F:11])([F:10])[F:9])[C:5]([C:12]([OH:13])=[O:15])=[CH:4][N:3]=1 | 1 |
I[Si](C)(C)C.COC1=NC=C(C=C1)C1=C(C=CC=C1)C1=C(C=CC=C1)C>>CC1=C(C=CC=C1)C1=C(C=CC=C1)C=1C=CC(=NC1)O | 5 |
ClC1=NC(=NC=C1F)N>O.C([O-])([O-])=O.[K+].[K+].C1(=CC=CC=C1)B(O)O.C(C)(=O)OCC.COCCOC.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=1C(=NC(=NC1)N)C1=CC=CC=C1 | 4 |
C(C)(C)(C)OC(CN1C=CC2=CC=C(C=C12)OCC1=NNC(=C1)C1=CC=C(C=C1)C(F)(F)F)=O>>FC(C1=CC=C(C=C1)C1=CC(=NN1)COC1=CC=C2C=CN(C2=C1)CC(=O)O)(F)F | 5 |
[I:1][C:2]1[CH:3]=[C:4]([CH:6]=[C:7]([I:10])[C:8]=1[I:9])[NH2:5].O.[N:12]([O-])=O.[Na+].Cl[Sn]Cl>Cl>[I:1][C:2]1[CH:3]=[C:4]([NH:5][NH2:12])[CH:6]=[C:7]([I:10])[C:8]=1[I:9] | 1 |
N12CCC(CC1)(CC2)C(O)(C2=CC=CC=C2)C2=CC=CC=C2.BrCCOCC1=CC2=CC=CC=C2C=C1>C(C)#N.C(Cl)(Cl)Cl>[Br-].OC(C12CC[N+](CC1)(CC2)CCOCC2=CC1=CC=CC=C1C=C2)(C2=CC=CC=C2)C2=CC=CC=C2 | 3 |
[K+].C(CC(=O)[O-])(=O)OC.C1(CCC1)C(=O)O>>C1(CCC1)C(CC(=O)O)=O | 5 |
ClC1=NC(=CC(=C1)[C@@H]1CN(C[C@H](O1)CN(C)C)C(=O)OC(C)(C)C)C1=NC=NC(=C1)C(NC)=O>ClCCl.C(=O)(C(F)(F)F)O>ClC1=CC(=CC(=N1)C1=CC(=NC=N1)C(=O)NC)[C@@H]1CNC[C@H](O1)CN(C)C | 3 |
Cl.[C:2]([C:5](=[N:11][O:12][CH:13]1[CH2:15][CH2:14]1)[C:6]([O:8][CH2:9][CH3:10])=[O:7])(=[NH:4])[NH2:3].C(N(CC)CC)C.BrBr.[S-:25][C:26]#[N:27].[K+]>CO.C(OCC)(=O)C>[NH2:27][C:26]1[S:25][N:3]=[C:2]([C:5](=[N:11][O:12][CH:13]2[CH2:14][CH2:15]2)[C:6]([O:8][CH2:9][CH3:10])=[O:7])[N:4]=1 | 1 |
C(C)N.FC1=CC=C(C=2C=3C(=CN(C12)CC1=CC=C(C=C1)N1N=CC=C1)C(N(N3)C3=C(C=O)C=CC=C3)=O)F>>C(C)NCC1=C(C=CC=C1)N1N=C2C(=CN(C=3C(=CC=C(C23)F)F)CC2=CC=C(C=C2)N2N=CC=C2)C1=O | 5 |
[C:1]([C:3]1[CH:11]=[CH:10][C:6]([C:7](Cl)=[O:8])=[CH:5][CH:4]=1)#[N:2].[NH:12]1[CH2:19][CH2:18][CH2:17][C@H:13]1[C:14]([OH:16])=[O:15].S([O-])([O-])(=O)=O.C[N+](C)(C)C.C[N+](C)(C)C.C(=O)([O-])O.[Na+].S(=O)(=O)(O)O>ClCCl>[C:1]([C:3]1[CH:11]=[CH:10][C:6]([C:7]([N:12]2[CH2:19][CH2:18][CH2:17][C@H:13]2[C:14]([OH:16])=[O:1... | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([CH2:8][C:9]#[N:10])[CH:5]=[CH:6][CH:7]=1.[CH:11]1(Br)[CH2:15][CH2:14][CH2:13][CH2:12]1>>[Br:1][C:2]1[CH:3]=[C:4]([CH:8]([CH:11]2[CH2:15][CH2:14][CH2:13][CH2:12]2)[C:9]#[N:10])[CH:5]=[CH:6][CH:7]=1 | 2 |
BrC=1C=C2C(=NNC(C2=CC1)=O)Cl.FC(OC=1C=C(CN)C=CC1)F>>ClC1=NNC(C2=CC=C(C=C12)NCC1=CC(=CC=C1)OC(F)F)=O | 5 |
[NH:1]1[CH2:6][CH2:5][CH:4]([CH2:7][NH:8][C:9]([N:11]2[C:15]3C=CC=[CH:19][C:14]=3[N:13](C)[C:12]2=[O:21])=[O:10])[CH2:3][CH2:2]1.CO[C:24]1[CH:29]=[CH:28][C:27]([O:30][CH2:31][CH:32]2[O:34][CH2:33]2)=[CH:26][CH:25]=1>>[NH:1]1[CH2:6][CH2:5][CH:4]([CH2:7][NH:8][C:9]([N:11]2[C:29]3[CH:28]=[CH:27][CH:26]=[CH:25][C:24]=3[N:1... | 1 |
COC1=CC=C(C=C1)C1=C(C=CC=C1)C(=O)NC1=CC=C(C=C1)N(C(OC(C)(C)C)=O)CCC=1N=C(SC1)C>ClCCl.C(=O)(C(F)(F)F)O>COC1=CC=C(C=C1)C=1C(=CC=CC1)C(=O)NC1=CC=C(C=C1)NCCC=1N=C(SC1)C | 3 |
S1C(=CC=C1)C1CN(CCN1)C(=O)OCC>C(C)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>CN1CC(NCC1)C=1SC=CC1 | 3 |
COC(C1=C(C=C(C=C1)OC(F)(F)F)OC)=O>>COC1=C(C(=O)O)C=CC(=C1)OC(F)(F)F | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.C(C)(=O)O[C@@H]1C[C@H]2CC([C@@H](C1)N2CC2=CC=CC=C2)(F)F>CO[H].[HH].[Pd]>C(C)(=O)O[C@@H]1C[C@H]2CC([C@@H](C1)N2C(=O)OC(C)(C)C)(F)F | 3 |
Cl.Cl.C[O:4][C:5](=O)[C:6]1[CH:11]=[CH:10][C:9]([O:12][C:13]2[CH:18]=[CH:17][C:16]([CH2:19][C@H:20]([NH:23][CH2:24][C@@H:25]([C:27]3[CH:32]=[CH:31][CH:30]=[C:29]([Cl:33])[CH:28]=3)[OH:26])[CH2:21][OH:22])=[CH:15][CH:14]=2)=[N:8][CH:7]=1.[OH-].[NH4+:36]>O1CCOCC1>[Cl:33][C:29]1[CH:28]=[C:27]([C@@H:25]([OH:26])[CH2:24][NH... | 2 |
[Si:1]([O:8][CH2:9][C@H:10]1[CH2:19][C:18]2[C:13](=[CH:14][CH:15]=[CH:16][C:17]=2[CH2:20][C:21](=[O:23])[CH3:22])[C@H:12]([CH3:24])[NH:11]1)([C:4]([CH3:7])([CH3:6])[CH3:5])([CH3:3])[CH3:2].C(N(C(C)C)CC)(C)C.[Cl:34][C:35]1[C:40]([CH2:41][C:42](O)=[O:43])=[C:39]([F:45])[C:38]([O:46][CH3:47])=[CH:37][CH:36]=1.F[P-](F)(F)(... | 2 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH:8]=[CH:9][C@H:10]2[O:14][C@@H:13]([N:15]3[CH:23]=[N:22][C:21]4[C:16]3=[N:17][CH:18]=[N:19][C:20]=4[NH:24][CH:25]3[CH2:29][CH2:28][O:27][CH2:26]3)[C@H:12]([OH:30])[C@@H:11]2[OH:31])=[CH:4][CH:3]=1>C(O)C.C1CCCCC=1.[OH-].[Pd+2].[OH-]>[F:1][C:2]1[CH:7]=[CH:6][C:5]([CH2:8][CH2:9][C@H:10]2[O... | 1 |
BrCC(=O)OC(C)(C)C.C(C1=CC=CC=C1)OC(=O)N1CCC(CC1)C=1NC(=C(C1)C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC>>C(C1=CC=CC=C1)OC(=O)N1CCC(CC1)C=1N(C(=C(C1)C1=CC=C(C=C1)OC)C1=CC=C(C=C1)OC)CC(=O)OC(C)(C)C | 5 |
C(C)N1N=CC(=C1)CC/C=C/C(=O)OCC>O.CCN(CC)CC.O1CCOCC1.Cl[Rh].Cl[Rh].C1CC=CCCC=C1.C2CC=CCCC=C2>C(C)N1N=CC(=C1)CCC(CC(=O)OCC)C1=CC(=C(C=C1)C)CN1S(C2=C(O[C@@H](C1)C)C=CC=C2)(=O)=O | 3 |
[NH2:1][C:2]1[C:10]2[C:9]([C:11]3[CH:16]=[CH:15][CH:14]=[C:13]([O:17]C)[C:12]=3[F:19])=[N:8][C:7](S(C)=O)=[N:6][C:5]=2[S:4][C:3]=1[C:23]([NH2:25])=[O:24].[NH2:26][C@H:27]([CH2:30][CH3:31])[CH2:28][OH:29].O>CN(C=O)C>[NH2:1][C:2]1[C:10]2[C:9]([C:11]3[CH:16]=[CH:15][CH:14]=[C:13]([OH:17])[C:12]=3[F:19])=[N:8][C:7]([NH:26]... | 2 |
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