smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[S:1]1([C:12]2[C:7](=[CH:8][CH:9]=[CH:10][CH:11]=2)[C:5](=O)[NH:4]1)(=[O:3])=[O:2].P(Cl)(Cl)(Cl)(Cl)[Cl:14]>O>[C:5]([C:7]1[CH:8]=[CH:9][CH:10]=[CH:11][C:12]=1[S:1]([Cl:14])(=[O:3])=[O:2])#[N:4] | 1 |
[Cl:1][C:2]1[C:7]([C:8]([OH:10])=O)=[C:6]([CH3:11])[CH:5]=[C:4]([Cl:12])[N:3]=1.[F:13][C:14]1[CH:15]=[C:16]([CH:19]=[CH:20][CH:21]=1)[CH2:17][NH2:18].CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.CCN(CC)CC>C1COCC1>[Cl:1][C:2]1[C:7]([C:8]([NH:18][CH2:17][C:16]2[CH:19]=[CH:20][CH:21]=[C:14]([F:13])[CH:15]=2)=[O:... | 1 |
C1(=CC=CC=C1)C1(OCCCC1)CCCO>>C1(=CC=CC=C1)C1(OCCCC1)CCC(=O)O | 5 |
[CH3:1][O:2][C:3](=[O:28])[CH2:4][CH:5]1[CH2:10][CH2:9][CH:8]([C:11]2[CH:16]=[CH:15][C:14]([C:17]3[C:22]([O:23][CH3:24])=[CH:21][C:20]([N+:25]([O-])=O)=[CH:19][N:18]=3)=[CH:13][CH:12]=2)[CH2:7][CH2:6]1>[Pd].CCOC(C)=O>[CH3:1][O:2][C:3](=[O:28])[CH2:4][CH:5]1[CH2:6][CH2:7][CH:8]([C:11]2[CH:16]=[CH:15][C:14]([C:17]3[C:22]... | 1 |
[OH:1][C:2]1[CH:16]=[CH:15][C:5]2[O:6][CH:7]([CH2:9][N:10]([CH3:14])[CH2:11][CH2:12][CH3:13])[CH2:8][C:4]=2[CH:3]=1.[C:17]([O-])(=O)[C:18]([O-])=O>>[OH:1][C:2]1[CH:16]=[CH:15][C:5]2[O:6][CH:7]([CH2:9][N:10]([CH2:14][CH2:17][CH3:18])[CH2:11][CH2:12][CH3:13])[CH2:8][C:4]=2[CH:3]=1 | 1 |
[Cl:1][C:2]1[CH:10]=[C:9]2[C:5]([C:6]([C:15]([N:17]3[CH2:22][CH2:21][CH:20]([C:23]4[C:28]([O:29][CH3:30])=[CH:27][CH:26]=[CH:25][C:24]=4[O:31][CH3:32])[CH2:19][CH2:18]3)=[O:16])=[CH:7][N:8]2[CH2:11][C:12]([OH:14])=O)=[CH:4][CH:3]=1.C(O[C:38](=O)[N:39]([CH2:41][CH2:42][NH2:43])C)(C)(C)C.C(O)(C(F)(F)F)=O>>[Cl:1][C:2]1[CH... | 1 |
[Cl:1][C:2]1[N:7]=[C:6](Cl)[CH:5]=[CH:4][N:3]=1.[N+:9]([C:12]1[CH:13]=[C:14]([CH:16]=[CH:17][CH:18]=1)[NH2:15])([O-:11])=[O:10].C(N(C(C)C)C(C)C)C>CC(O)C.O>[Cl:1][C:2]1[N:7]=[C:6]([NH:15][C:14]2[CH:16]=[CH:17][CH:18]=[C:12]([N+:9]([O-:11])=[O:10])[CH:13]=2)[CH:5]=[CH:4][N:3]=1 | 2 |
FC(N1N=CC(=C1C1=CC=2N(C=C1)N=C(C2)NC(=O)C2CC2)O[C@@H]2CNCC2)F>CO[H].C=O.C(#N)[BH3-].[Na+]>FC(N1N=CC(=C1C1=CC=2N(C=C1)N=C(C2)NC(=O)C2CC2)O[C@@H]2CN(CC2)C)F | 3 |
[NH2:1][N:2]1[N:11]=[C:10]([N:12]2[CH2:17][CH2:16][O:15][CH2:14][CH2:13]2)[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3]1=[O:18].[F:19][C:20]1[CH:21]=[C:22]([CH2:26][C:27](O)=[O:28])[CH:23]=[CH:24][CH:25]=1>>[F:19][C:20]1[CH:21]=[C:22]([CH2:26][C:27]([NH:1][N:2]2[N:11]=[C:10]([N:12]3[CH2:17][CH2:16][O:15][CH2:14][CH2:1... | 1 |
[C:1]([C:4](C(OC(C)(C)C)=O)([CH2:16][CH2:17][CH2:18][CH:19]([O:27][C:28](=[O:30])[CH3:29])[C:20]([CH3:26])([CH3:25])[CH2:21][CH2:22][CH2:23][CH3:24])[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][C:11]([O:13][CH2:14][CH3:15])=[O:12])(=[O:3])[CH3:2].C(C(C(OC(C)(C)C)=O)(CCCC(OC(=O)C)CCCCC)CCCCCCC(OCC)=O)(=O)C>>[C:1]([CH:4](... | 1 |
COC1=CC=C(C=C1)CN(S(=O)(=O)C1=CC(=C(C=C1)OC[C@]1(CCOC2=CC(=CC=C12)Cl)C(OC)OC)[N+](=O)[O-])CC1=CC=C(C=C1)OC>O.O1CCOCC1.C1(=CC=C(C=C1)S(=O)(=O)O)C>COC1=CC=C(C=C1)CN(S(=O)(=O)C1=CC(=C(C=C1)OC[C@]1(CCOC2=CC(=CC=C12)Cl)C=O)[N+](=O)[O-])CC1=CC=C(C=C1)OC | 3 |
[Br:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[CH:4]=[CH:5][NH:6]2.[OH-].[K+].[O-:13]S([O-])=O.[Na+].[Na+].C(OCC)(=O)C>CN(C=O)C>[Br:1][C:2]1[CH:10]=[CH:9][CH:8]=[C:7]2[C:3]=1[CH2:4][C:5](=[O:13])[NH:6]2 | 2 |
[Cl:1][C:2]1[C:7]([O:8][CH3:9])=[CH:6][C:5]([O:10][CH3:11])=[C:4]([Cl:12])[C:3]=1[NH:13][C:14]1[C:19]([C:20]2[CH:25]=[C:24](S(C)=O)[N:23]=[CH:22][N:21]=2)=[N:18][CH:17]=[CH:16][N:15]=1.[NH3:29].CC(O)C>>[Cl:1][C:2]1[C:7]([O:8][CH3:9])=[CH:6][C:5]([O:10][CH3:11])=[C:4]([Cl:12])[C:3]=1[NH:13][C:14]1[C:19]([C:20]2[N:21]=[C... | 1 |
O1CCC(=CC1)C1=CC(=C(C=N1)C=1C=NC(=CC1)OC)N.BrC1=C(C(=NC2=CC(=CC(=C12)F)F)C1=NC=CC(=C1)C)C>C1(=CC=CC=C1)C.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-].[Na+].P(c2ccccc2c1c(cc(cc1C(C)C)C(C)C)C(C)C)(C3CCCCC3)C4CCCCC4.P(c2ccccc2c1c(cc(cc1C... | 3 |
BrC=1C=C(N)C=CC1.O(C1=CC=CC=C1)C1=CC=C(C=C1)B(O)O>>O(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC(=CC=C1)N | 5 |
COC1=CC=C2CCC(C2=C1)=O.[Br-].C1(=CC=CC=C1)[P+](C1CC1)(C1=CC=CC=C1)C1=CC=CC=C1>>C1(CC1)=C1CCC2=CC=C(C=C12)OC | 5 |
C(C=C)O.FC(S(=O)(=O)OC1=C(C(=C(C=2N=C(OC21)C2CC2)C#N)C)C2=CC=CC=C2)(F)F>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.C1(=CC=CC=C1)P([C-]1C=CC=C1)C1=CC=CC=C1.[C-]1(C=CC=C1)P(C1=CC=CC=C1)C1=CC=CC=C1.[Fe+2]>C1(CC1)C=1OC=2C(N1)=C(C(=C(C2C(=C)CO)C2=CC=CC=C2)C)C#N | 3 |
C(C)OC(=C)C1=CC(=C(C=C1)[C@H](C)N[S@](=O)C(C)(C)C)F>C1(=CC=CC=C1)C.ClCI.C(C)[Zn]CC>C(C)OC1(CC1)C1=CC(=C(C=C1)[C@H](C)N[S@](=O)C(C)(C)C)F | 3 |
NC1=CC=NC=C1.COC1OC(CC1)OC>C(C)(=O)O>N1=CC=C(C=C1)N1C=CC=C1 | 3 |
ClC1=C(C=CC=C1C1=C(C(=CC=C1)C=1C=CC=2N(N1)C=C(N2)C=O)Cl)C2=CC=C(C(=N2)OC)CN(C(OC(C)(C)C)=O)C[C@H]2NC(CC2)=O>O.C1CCCO1.CO[H].C(C)(=O)O.C(O)CN.C(#N)[BH3-].[Na+]>ClC1=C(C=CC=C1C1=C(C(=CC=C1)C=1C=CC=2N(N1)C=C(N2)CNCCO)Cl)C2=CC=C(C(=N2)OC)CN(C(OC(C)(C)C)=O)C[C@H]2NC(CC2)=O | 4 |
FC=1C=C(C=CC1)C1N(C=CC(C1)=O)C(=O)OCC1=CC=CC=C1>[Zn].C(C)(=O)O>FC=1C=C(C=CC1)C1N(CCC(C1)=O)C(=O)OCC1=CC=CC=C1 | 3 |
OCCC#CC1=CC=C(C=C1)CC(=O)OC>CCO[H].[HH].[Pd]C>OCCCCC1=CC=C(C=C1)CC(=O)OC | 3 |
[NH2:1][C:2]1[CH:13]=[CH:12][C:5]2[O:6][C:7]3([C:10](=[O:11])[C:4]=2[CH:3]=1)[CH2:9][CH2:8]3.[C:14](Cl)([O:16][CH2:17][C:18]1[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1)=[O:15]>N1C=CC=CC=1>[CH2:17]([O:16][C:14]([NH:1][C:2]1[CH:13]=[CH:12][C:5]2[O:6][C:7]3([C:10](=[O:11])[C:4]=2[CH:3]=1)[CH2:9][CH2:8]3)=[O:15])[C:18]1[CH:23... | 1 |
C(C1=CC=CC=C1)OC1=C(CO)C=CC(=C1)F>>C(C1=CC=CC=C1)OC1=C(C=O)C=CC(=C1)F | 5 |
[NH2:1][C@H:2]([C:25]1[CH:30]=[CH:29][CH:28]=[CH:27][C:26]=1[Cl:31])[C:3]1[S:4][C:5]2[C:11]([C:12]3[CH:17]=[C:16]([C@@:18]([OH:24])([CH3:23])[C:19]([F:22])([F:21])[F:20])[CH:15]=[CH:14][N:13]=3)=[CH:10][CH:9]=[CH:8][C:6]=2[CH:7]=1.[CH3:32][O:33][C:34]1[CH:35]=[C:36]([S:42](Cl)(=[O:44])=[O:43])[CH:37]=[CH:38][C:39]=1[O:... | 2 |
[CH3:1][S:2][C:3]1[CH:4]=[N:5][CH:6]=[C:7]([CH:12]=1)[C:8](OC)=[O:9].[H-].[Al+3].[Li+].[H-].[H-].[H-].[Cl-].[NH4+]>C(OCC)C.O>[CH3:1][S:2][C:3]1[CH:12]=[C:7]([CH2:8][OH:9])[CH:6]=[N:5][CH:4]=1 | 1 |
[Cl:1][C:2]1[N:7]=[C:6]([N:8]([CH3:26])[C:9]2[CH:25]=[CH:24][C:12]3[N:13]([CH3:23])[C:14]([NH:16][CH:17]4[CH2:22][CH2:21][CH2:20][CH2:19][CH2:18]4)=[N:15][C:11]=3[CH:10]=2)[CH:5]=[CH:4][N:3]=1.[CH3:27][S:28]([CH:31]([C:33]1[CH:38]=[CH:37][C:36]([NH2:39])=[CH:35][CH:34]=1)[CH3:32])(=[O:30])=[O:29]>>[ClH:1].[CH:17]1([NH:... | 1 |
FC1=C(C(=CC(=C1)C#N)F)O.BrCC=1C2=C(SC1C(=O)OCC)C=CC=C2F>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(#N)C1=CC(=C(OCC=2C3=C(SC2C(=O)OCC)C=CC=C3F)C(=C1)F)F | 3 |
[C:1]([NH:4][C@@H:5]([C:10]([OH:12])=[O:11])[C:6]([SH:9])([CH3:8])[CH3:7])(=[O:3])[CH3:2].[F:13][C:14]1[CH:21]=[CH:20][C:17]([CH:18]=O)=[CH:16][CH:15]=1.Cl>CCOCC>[C:1]([N:4]1[C@@H:5]([C:10]([OH:12])=[O:11])[C:6]([CH3:7])([CH3:8])[S:9][C@@H:18]1[C:17]1[CH:20]=[CH:21][C:14]([F:13])=[CH:15][CH:16]=1)(=[O:3])[CH3:2] | 1 |
COCC(C(C(=O)OC)=NNC1=CC(=CC=C1)C(F)(F)F)=O>COC(N(C)C)OC>COC=1C(C(=NN(C1)C1=CC(=CC=C1)C(F)(F)F)C(=O)OC)=O | 3 |
C(=C)C=1C=C(C=CC1)C(C(=O)OCC)C(=O)OCC>[OH-].[Na+]>C(=C)C=1C=C(C=CC1)C(C(=O)O)C(=O)O | 3 |
NC1=CC=C(C=C1)CCO.ClC1=NC(=NC(=C1)C1=CC(=CC=C1)Cl)CC>>ClC=1C=C(C=CC1)C1=CC(=NC(=N1)CC)NC1=CC=C(C=C1)CCO | 5 |
[CH3:1][C:2]1[N:6]([CH:7]([CH3:9])[CH3:8])[C:5]([C:10]2[CH:15]=[CH:14][N:13]=[C:12]([NH:16][C:17]3[CH:22]=[CH:21][C:20]([C:23]([N:25]4[CH2:29][CH2:28][C@@H:27](OS(C)(=O)=O)[CH2:26]4)=[O:24])=[CH:19][CH:18]=3)[N:11]=2)=[CH:4][N:3]=1.[NH:35]1[CH2:40][CH2:39][O:38][CH2:37][CH2:36]1>O1CCOCC1>[CH3:1][C:2]1[N:6]([CH:7]([CH3:... | 2 |
[NH2:1][C:2]1[CH:9]=[C:8]([N:10]2[CH2:15][CH2:14][O:13][CH2:12][CH2:11]2)[CH:7]=[CH:6][C:3]=1[C:4]#[N:5].P12(SP3(SP(SP(S3)(S1)=S)(=S)S2)=S)=S.[CH2:30](N)[CH2:31][NH2:32]>>[NH:5]1[CH2:30][CH2:31][N:32]=[C:4]1[C:3]1[CH:6]=[CH:7][C:8]([N:10]2[CH2:11][CH2:12][O:13][CH2:14][CH2:15]2)=[CH:9][C:2]=1[NH2:1] | 1 |
FC1=C(C(=CC=C1F)F)O.COC(=O)C=1CN(CCC1C1=CC=C(C=C1)CCCO)C(=O)OC(C)(C)C>>COC(=O)C=1CN(CCC1C1=CC=C(C=C1)CCCOC1=C(C(=CC=C1F)F)F)C(=O)OC(C)(C)C | 5 |
[CH2:1]([O:8][C:9]([N:11]1[C@@H:16]([CH2:17][O:18][CH3:19])[CH2:15][CH2:14][C@H:13]([C:20]([OH:22])=O)[CH2:12]1)=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Cl:23][C:24]1[C:25]([CH2:30][NH2:31])=[N:26][CH:27]=[CH:28][N:29]=1.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.C(N(CC)CC)C>ClCCl>[Cl:23][C:24]1[C:... | 2 |
N[C@@H](CC(=O)OCC)C=1C(=C(C=C(C1F)C(F)(F)F)C1=C(C(=CC=C1C)C1CC1)C)F.N1(CCC1)CCC=1C(=CC(N(C1)C(C(=O)O)CC(C)C)=O)C(F)(F)F>CC#N.CN1C=NC=C1.F[P-](F)(F)(F)(F)F.ClC(=[N+](C)C)N(C)C>N1(CCC1)CCC=1C(=CC(N(C1)C(C(=O)N[C@@H](CC(=O)OCC)C=1C(=C(C=C(C1F)C(F)(F)F)C1=C(C(=CC=C1C)C1CC1)C)F)CC(C)C)=O)C(F)(F)F | 3 |
ClC1=NC=CC(=N1)Cl.ClC1=C(OC2CNC2)C=CC(=C1)Cl>>ClC1=NC=CC(=N1)N1CC(C1)OC1=C(C=C(C=C1)Cl)Cl | 5 |
C=1(C(=CC=CC1)C(=O)O)C.OCC1=C2C(=CC(NC2=CC=C1C1=C(C=C(C=C1)OCOC)OC)(C)C)C>C1=CC=CC=C1.C(CCC)P(CCCC)CCCC.C1CCN(CC1)C(=O)N=NC(=O)N2CCCCC2>COC1=C(C=CC(=C1)OCOC)C=1C(=C2C(=CC(NC2=CC1)(C)C)C)COC(C1=CC=C(C=C1)C)=O | 3 |
[Li].[C:2]1(OCC=C)[CH:7]=CC=C[CH:3]=1.C(O[C:15]([CH:17]1[C:22]([CH3:24])([CH3:23])[CH2:21][CH2:20][C:19]([CH3:25])=[C:18]1[CH2:26][CH3:27])=[O:16])C>O1CCCC1.CCOCC>[CH2:26]([C:18]1[CH:17]([C:15](=[O:16])[CH2:7][CH:2]=[CH2:3])[C:22]([CH3:23])([CH3:24])[CH2:21][CH2:20][C:19]=1[CH3:25])[CH3:27] | 1 |
[Ag+].[F-].C(C)(C)(C)OC(C/N=C/CC(C)(C)C)=O.ClC1=CC(=C2/C(/C(NC2=C1)=O)=C/C1=C(C(=CC=C1)Cl)F)F>>C(C)(C)(C)OC(=O)C1C(C2(C(N1)CC(C)(C)C)C(NC1=CC(=CC(=C12)F)Cl)=O)C1=C(C(=CC=C1)Cl)F | 5 |
C([O-])(=O)C.[Na+].[CH2:6]([O:8][C:9](=[O:16])[CH2:10][C:11](=[O:15])[CH:12]([CH3:14])[CH3:13])[CH3:7].[Br:17]Br>C(O)(=O)C>[Br:17][CH:10]([C:11](=[O:15])[CH:12]([CH3:13])[CH3:14])[C:9]([O:8][CH2:6][CH3:7])=[O:16] | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:7]=[CH:8][C:9]=1[O:10][CH3:11])[NH2:6].[CH3:12][O:13][C:14]1[CH:15]=[C:16]([CH2:22][CH2:23][N:24]2[CH:29]3[CH2:30][CH2:31][CH:25]2[CH2:26][C:27](=O)[CH2:28]3)[CH:17]=[CH:18][C:19]=1[O:20][CH3:21].C([BH3-])#N.[Na+]>CO>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([NH:6][CH:27]2[CH2:28][CH:29]3[N:24](... | 1 |
C1COCCN1.FC1=NC(=CC(=C1)C=1C=C(N)C=CC1C)F>C([O-])([O-])=O.[K+].[K+].CS(=O)C.C(O)([O-])=O.[Na+]>FC1=NC(=CC(=C1)C=1C=C(N)C=CC1C)N1CCOCC1 | 3 |
CC(CNC1=NC(=NC=C1)C1=CN=C2N1C=C(C=C2)C#N)(C)C>BrBr.C(C)(=O)O.C(C)(=O)[O-].[K+]>BrC=1C(=NC(=NC1)C1=CN=C2N1C=C(C=C2)C#N)NCC(C)(C)C | 3 |
C(C)[C@H]1CCN(C2=CC=CC=C12)C1=NNC2=NC(=CN=C21)N2CCC(CC2)(C)CNC(OC(C)(C)C)=O>Cl>Cl.C(C)C1CCN(C2=CC=CC=C12)C1=NNC2=NC(=CN=C21)N2CCC(CC2)(C)CN | 3 |
[CH2:1]([N:4]1[CH2:9][CH2:8][CH2:7][C:6]([C:11]2[CH:19]=[CH:18][CH:17]=[C:16]3[C:12]=2[CH:13]=[CH:14][NH:15]3)(O)[CH2:5]1)[CH:2]=[CH2:3].[OH-].[Na+].C(=O)([O-])[O-].[K+].[K+]>Cl>[CH2:1]([N:4]1[CH2:9][CH2:8][CH:7]=[C:6]([C:11]2[CH:19]=[CH:18][CH:17]=[C:16]3[C:12]=2[CH:13]=[CH:14][NH:15]3)[CH2:5]1)[CH:2]=[CH2:3] | 1 |
ClC1=CC=C(C=C1)S(=O)(=O)Cl.NC1=C(C=C(C=C1)Cl)COC1=CC=C(C(=O)OC)C=C1>>ClC1=CC=C(C=C1)S(=O)(=O)NC1=C(C=C(C=C1)Cl)COC1=CC=C(C(=O)OC)C=C1 | 5 |
[CH2:1]([NH:11][C:12](=[O:30])[CH:13]=[CH:14][C:15]1[CH:20]=[CH:19][CH:18]=[C:17]([N:21]2[CH2:25][CH:24]([C:26]([OH:28])=[O:27])[CH2:23][C:22]2=[O:29])[CH:16]=1)[CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH3:10].[CH3:31]OCCOC.[N+](=C)=[N-]>C(O)(=O)C.CCOCC>[CH2:1]([NH:11][C:12](=[O:30])[CH:13]=[CH:14][C:15... | 1 |
Cl.[Cl:2][C:3]1[CH:8]=[CH:7][C:6]([F:9])=[CH:5][C:4]=1[CH:10]1[CH2:19][C:18]2[N:17]=[CH:16][CH:15]=[C:14]([CH3:20])[C:13]=2[C:12](=[N:21][NH:22][C:23]([NH2:25])=[NH:24])[CH2:11]1.C[O-].[Na+]>CO>[Cl:2][C:3]1[CH:8]=[CH:7][C:6]([F:9])=[CH:5][C:4]=1[CH:10]1[CH2:19][C:18]2[N:17]=[CH:16][CH:15]=[C:14]([CH3:20])[C:13]=2[C:12]... | 1 |
[CH3:1][O:2][C:3]([NH:5][C:6]1[S:7][C:8]2[C:14]([CH3:15])=[C:13]([S:16]C#N)[CH:12]=[C:11]([CH:19]([CH3:21])[CH3:20])[C:9]=2[N:10]=1)=[O:4].SC[C@H]([C@@H](CS)O)O.P([O-])([O-])([O-])=O>CCO>[CH3:1][O:2][C:3]([NH:5][C:6]1[S:7][C:8]2[C:14]([CH3:15])=[C:13]([SH:16])[CH:12]=[C:11]([CH:19]([CH3:21])[CH3:20])[C:9]=2[N:10]=1)=[O... | 1 |
C(C1=CC=CC=C1)Br>C(C)OCC.[Mg].[Mg].C(C1=CC=CC=C1)(=O)C1=CC=CC=C1>C1(=CC=CC=C1)C(CC1=CC=CC=C1)(O)C1=CC=CC=C1 | 3 |
C(=O)(OC(C)(C)C)N1CCNCC1>CC#N.C([O-])([O-])=O.[K+].[K+].BrCC(=O)OC>COC(CN1CCN(CC1)C(=O)OC(C)(C)C)=O | 3 |
C(#N)C1(CC1)CCCCCCCCCCCCC1(CC1)C(=O)O>>N1N=NN=C1C1(CC1)CCCCCCCCCCCCC1(CC1)C(=O)O | 5 |
C(C1=CC=CC=C1)NCCOC1=CC=C(C(C(=O)N)=C1)O.C(C1CO1)OC1=CC=C(C=C1)C=1N(C=C(N1)C(F)(F)F)C>C(C)(C)O>C(C1=CC=CC=C1)N(CC(COC1=CC=C(C=C1)C=1N(C=C(N1)C(F)(F)F)C)O)CCOC1=CC(=C(C=C1)O)C(N)=O | 3 |
[Li+].C[Si]([N-][Si](C)(C)C)(C)C.[P:11]([O-:18])([O:15][CH2:16][CH3:17])[O:12][CH2:13][CH3:14].Cl[CH2:20][C:21]1[O:25][N:24]=[C:23]([CH3:26])[N:22]=1>C1COCC1>[CH3:26][C:23]1[N:22]=[C:21]([CH2:20][P:11](=[O:18])([O:15][CH2:16][CH3:17])[O:12][CH2:13][CH3:14])[O:25][N:24]=1 | 2 |
C(CC=C)O.ClC=1C=CC(=NC1)C=O>O.ClCCl.O=S(=O)(O)C>CS(=O)(=O)OC1CC(OCC1)C1=NC=C(C=C1)Cl | 3 |
N1=CC=C(C=C1)C(NC(C)=O)C1=C(C(=C(C=C1O)Cl)Cl)Cl>>N1CCC(CC1)C(NC(C)=O)C1=C(C(=C(C=C1O)Cl)Cl)Cl | 5 |
CS(O[CH2:6][C:7]1[N:12]=[CH:11][C:10]2[N:13]=[CH:14][N:15]([C:16]3[S:17][C:18]([C:34](=[O:36])[NH2:35])=[C:19]([O:21][C@@H:22]([C:24]4[CH:29]=[CH:28][CH:27]=[CH:26][C:25]=4[C:30]([F:33])([F:32])[F:31])[CH3:23])[CH:20]=3)[C:9]=2[CH:8]=1)(=O)=O.[CH2:37]([N:41]1[CH2:46][CH2:45][NH:44][CH2:43][CH2:42]1)[CH:38]([CH3:40])[CH... | 1 |
[CH:1]1([CH2:4][O:5][C:6]2[CH:11]=[CH:10][C:9]([CH2:12]O)=[CH:8][C:7]=2[C:14]([F:17])([F:16])[F:15])[CH2:3][CH2:2]1.S(Cl)([Cl:20])=O>C1(C)C=CC=CC=1>[Cl:20][CH2:12][C:9]1[CH:10]=[CH:11][C:6]([O:5][CH2:4][CH:1]2[CH2:3][CH2:2]2)=[C:7]([C:14]([F:17])([F:16])[F:15])[CH:8]=1 | 1 |
ClC1=NC=C(C=N1)B(O)O.CC1(CNCCO1)C>CCN(CC)CC.CCO[H]>CC1(OCCN(C1)C1=NC=C(C=N1)B(O)O)C | 3 |
[CH2:1]([C:8]1[CH:33]=[CH:32][CH:31]=[CH:30][C:9]=1[C:10](=[O:29])[CH2:11][NH:12][C:13]1[C:21]2[C:16](=[CH:17][C:18]([Cl:23])=[CH:19][C:20]=2[Cl:22])[NH:15][C:14]=1[C:24]([O:26]CC)=[O:25])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.O.[OH-].[Li+].Cl>O1CCCC1.O.C(OCC)(=O)C>[CH2:1]([C:8]1[CH:33]=[CH:32][CH:31]=[CH:30][C:9]=1[... | 1 |
C(C1=CC=CC=C1)(=O)Cl.OC=1C=C(C(=O)O)C=C(C1O)OC>O.C([O-])([O-])=O.[K+].[K+].C(C)(C)O>C(C1=CC=CC=C1)(=O)OC=1C=C(C(=O)O)C=C(C1OC(C1=CC=CC=C1)=O)OC | 3 |
[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([C:18](OC)=[O:19])=[C:13]2[C:17]=1[NH:16][CH:15]=[CH:14]2)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>O1CCCC1>[CH2:1]([O:8][C:9]1[C:17]2[NH:16][CH:15]=[CH:14][C:13]=2[C:12]([CH2:18][OH:19])=[CH:11][CH:10]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
ClC=1C=2N(N=CC1C(=O)OCC)C=CC2>O.C1CCCO1.O[Li].O>ClC=1C=2N(N=CC1C(=O)O)C=CC2 | 3 |
C(C)OC(OCC)OCC.NC(C#N)C1=NC=C(N=C1)Br>>BrC=1N=CC=2N(C1)C=NC2C#N | 3 |
[N:1]1[C:8]([Cl:9])=[N:7][C:5](Cl)=[N:4][C:2]=1[Cl:3].CN(C1C2C(N(C)C)=CC=CC=2C=CC=1)C.[CH3:26][O:27][C:28]1[CH:36]=[CH:35][C:31]([CH2:32][CH2:33][NH2:34])=[CH:30][CH:29]=1.C(O)(=O)CC(CC(O)=O)(C(O)=O)O>C(Cl)Cl>[Cl:9][C:8]1[N:1]=[C:2]([Cl:3])[N:4]=[C:5]([NH:34][CH2:33][CH2:32][C:31]2[CH:35]=[CH:36][C:28]([O:27][CH3:26])=... | 2 |
Cl[C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]=[C:9]([CH2:12][CH2:13][CH2:14][N:15]1[CH2:20][CH:19]=[C:18]([C:21]3[CH:26]=[CH:25][CH:24]=[CH:23][CH:22]=3)[CH2:17][CH2:16]1)[NH:8][C:7]2=[O:27].[CH3:28][N:29]1[CH2:34][CH2:33][NH:32][CH2:31][CH2:30]1.C(P(C(C)(C)C)C1C=CC=CC=1C1C=CC=CC=1)(C)(C)C.CC(C)([O-])C.[Na+]>C1(C)C=... | 2 |
CN1N=C(C=C1C=1C=C2CC(NC2=CC1)=O)C1=NC=CC=C1>>BrC=1NC2=CC=C(C=C2C1)C=1N(N=C(C1)C1=NC=CC=C1)C | 5 |
C(C1=CC=CC=C1)(=O)Cl.ClC=1C=C(C=CC1)NC(=O)C=1N=C(SC1N)C>>ClC=1C=C(C=CC1)NC(=O)C=1N=C(SC1NC(C1=CC=CC=C1)=O)C | 5 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.Cl.FC1=CC=C(C=C1)S(=O)(=O)CC1CNC1>ClCCl.CCN(CC)CC>FC1=CC=C(C=C1)S(=O)(=O)CC1CN(C1)C(=O)OC(C)(C)C | 3 |
[CH3:1][C@H:2]1[NH:4][C@@H:3]1[C:5]([O:7][CH3:8])=[O:6].CCN(CC)CC.[O:16](C(OC(C)(C)C)=O)[C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=O>C(Cl)Cl.C(=O)(O)[O-].[Na+]>[CH3:1][C@H:2]1[N:4]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:16])[C@@H:3]1[C:5]([O:7][CH3:8])=[O:6] | 2 |
Cl[CH2:2][CH2:3][CH2:4][S:5][C:6]1[CH:11]=[CH:10][C:9]([NH:12][S:13]([CH3:16])(=[O:15])=[O:14])=[CH:8][CH:7]=1.[I-:17].[Na+]>CC(C)=O>[I:17][CH2:2][CH2:3][CH2:4][S:5][C:6]1[CH:11]=[CH:10][C:9]([NH:12][S:13]([CH3:16])(=[O:15])=[O:14])=[CH:8][CH:7]=1 | 1 |
[NH:1]1[CH2:5][CH2:4][CH2:3][CH2:2]1.[CH2:6]([O:13][N:14]1[C:19](=[O:20])[C:18]2[CH:21]=[C:22]([F:26])[C:23](Cl)=[N:24][C:17]=2[N:16]([C:27]2[CH:32]=[CH:31][C:30]([F:33])=[CH:29][C:28]=2[F:34])[C:15]1=[O:35])[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.C(N(CC)CC)C>C(#N)C>[CH2:6]([O:13][N:14]1[C:19](=[O:20])[C:18]2[CH:21... | 1 |
FC(C1=CC=C(OC2=CC=C(C=N2)CC#N)C=C1)(F)F>>FC(C1=CC=C(OC2=CC=C(C=N2)CCN)C=C1)(F)F | 5 |
C1(=CC=CC=C1)P(=O)(Cl)Cl.CN(CCN1N=C(C=C1C)C1=NN2C(N=C(C=C2N2CCOCC2)O)=C1)C>C(O)([O-])=O.[Na+]>ClC1=NC=2N(C(=C1)N1CCOCC1)N=C(C2)C2=NN(C(=C2)C)CCN(C)C | 4 |
[CH3:1][O:2][C:3]1[C:13]([CH3:14])=[CH:12][CH:11]=[CH:10][C:4]=1[C:5](=[NH:9])OCC.[NH3:15].[ClH:16]>C(O)C.C(OCC)C>[ClH:16].[CH3:1][O:2][C:3]1[C:13]([CH3:14])=[CH:12][CH:11]=[CH:10][C:4]=1[C:5]([NH2:9])=[NH:15] | 1 |
[CH3:1][CH2:2][C@:3]12[CH2:19][CH2:18][C@H:17]3[C@@H:8]([CH2:9][CH2:10][C:11]4[C@@H:16]3[CH2:15][CH2:14][C:13](=[O:20])[CH:12]=4)[C@@H:7]1[CH:6]=[CH:5][C:4]2=[O:21].[C:22]1(C)C=CC(S(O)(=O)=O)=CC=1.N1C=CC=CC=1>O1CCOCC1.C(OC)(OC)OC>[CH3:22][O:20][C:13]1[CH2:14][CH2:15][C@H:16]2[C:11](=[CH:10][CH2:9][C@@H:8]3[C@@H:17]2[CH... | 1 |
[F:1][C:2]([F:25])([F:24])[O:3][C:4]1[CH:9]=[CH:8][C:7]([NH:10][C:11]2[C:20]3[C:15](=[CH:16][C:17]([C:21]([OH:23])=O)=[CH:18][CH:19]=3)[N:14]=[CH:13][N:12]=2)=[CH:6][CH:5]=1.CCN(C(C)C)C(C)C.CN(C([O:42]N1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.[NH2:59][CH2:60][CH2:61][OH:62].CN([CH:66]=[O:67])C>>[F:1][C:2]([F:25]... | 1 |
C(#N)C1=CC=C(C=C1)C1=CC=C(C=C1)O.ClC(=O)OCCCCCCCCCC>c1ccncc1.C1=CC=CC=C1>C(OC1=CC=C(C=C1)C1=CC=C(C=C1)C#N)(OCCCCCCCCCC)=O | 3 |
C([O:3][C:4]([C:6]1[N:7]=[N:8][CH:9]=[C:10]([O:12][CH3:13])[CH:11]=1)=O)C.[BH4-].[Na+].Cl.C(=O)(O)[O-].[Na+]>C(O)C>[CH3:13][O:12][C:10]1[CH:11]=[C:6]([CH2:4][OH:3])[N:7]=[N:8][CH:9]=1 | 1 |
[C:1]1([S:7][CH3:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.C1([Li])C=CC=CC=1.[CH3:16][N:17]([CH3:36])[CH2:18][CH2:19][CH:20]1[C:26]2[CH:27]=[CH:28][CH:29]=[CH:30][C:25]=2[C:24](=O)[C:23]2[CH:32]=[CH:33][CH:34]=[CH:35][C:22]=2[CH2:21]1.[C:37]1([S:43][CH2:44][Li:45])[CH:42]=[CH:41][CH:40]=[CH:39][CH:38]=1.CN(C)CCC1[C:56]2[CH... | 1 |
C(C)(C)(C)[Si](C)(C)Cl.C(C=C)OC(=O)N1[C@@H](C[C@@H](C1)NC(=O)OCC=C)CO>N(C)(C)C=O.c1cnc[nH]1.C(C)(=O)OCC>C(C=C)OC(=O)N1[C@@H](C[C@@H](C1)NC(=O)OCC=C)CO[Si](C)(C)C(C)(C)C | 3 |
[CH2:1]([O:3][C:4]([C:6]1[N:14]([CH3:15])[C:13]2[C:12]([Cl:16])=[CH:11][N:10]=[CH:9][C:8]=2[C:7]=1[NH2:17])=[O:5])[CH3:2].[F:18][C:19]1[CH:24]=[C:23]([Si:25]([CH3:28])([CH3:27])[CH3:26])[CH:22]=[CH:21][C:20]=1OS(C(F)(F)F)(=O)=O.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-... | 1 |
Cl.O1CC[C@@H](C2=CC=CC=C12)N.BrC=1C=CC=C2C(=C(C=NC12)C(=O)O)COC>O.C1CCCO1.CC(=O)C.CN(C)C.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>BrC=1C=CC=C2C(=C(C=NC12)C(=O)N[C@H]1CCOC2=CC=CC=C12)COC | 3 |
CB1OB(OB(O1)C)C.BrC1=NN(C2=CC(=CC(=C12)Cl)C(C)=O)CCCOC>C([O-])([O-])=O.[K+].[K+].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]>ClC1=C2C(=NN(C2=CC(=C1)C(C)=O)CCCOC)C | 3 |
FC1=C(C(=O)OC)C=C(C(=C1)N[C@@H]1CC(C[C@@H](C1)C)(C)C)[N+](=O)[O-].FC1=CC(=C(C(=O)OC)C=C1[N+](=O)[O-])N[C@@H]1CC(C[C@@H](C1)C)(C)C>CO[H].C[O-].[Na+]>COC1=C(C(=O)OC)C=C(C(=C1)N[C@@H]1CC(C[C@@H](C1)C)(C)C)[N+](=O)[O-] | 3 |
[CH2:1]([O:3][C:4]([C:6]1[CH:7]=[N:8][N:9]2[C:14]([OH:15])=[C:13]([C:16]([OH:18])=O)[CH:12]=[N:11][C:10]=12)=[O:5])[CH3:2].Cl.[F:20][C:21]1([C:27]2[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=2)[CH2:26][CH2:25][NH:24][CH2:23][CH2:22]1>>[CH2:1]([O:3][C:4]([C:6]1[CH:7]=[N:8][N:9]2[C:14]([OH:15])=[C:13]([C:16]([N:24]3[CH2:25][CH... | 1 |
C(C(C)(C)C)O>ClCCl.CCN(CC)CC.CS(=O)(=O)Cl.C([O-])([O-])=O.[Na+].[Na+]>CS(=O)(=O)OCC(C)(C)C | 3 |
C1(=CC=CC=C1)C=O.Cl.Cl.N1CCC(CC1)\C=C/1\C(=NC(S1)=O)NCC#C>N(C)(C)C=O.CCN(CC)CC.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C(C1=CC=CC=C1)N1CCC(CC1)\C=C/1\C(=NC(S1)=O)NCC#C | 3 |
C(C=C)N(C(C(=O)OC)C1=CC=C(C=C1)OC)C>C1CCCO1.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1.CN1C(=O)N(C(=O)CC1=O)C>COC1=CC=C(C=C1)C(C(=O)OC)NC | 3 |
IC1=CC=CC2=CC=CC=C12.COC1=CC(CC1)=O>C1CCCO1.C(CCC)[Li]>C1(=CC=CC2=CC=CC=C12)C1=CC(CC1)=O | 3 |
ClC1=NC(=NC(=C1[N+](=O)[O-])Cl)SC>CO[H].C[O-].[Na+]>ClC1=NC(=NC(=C1[N+](=O)[O-])OC)SC | 3 |
COC(C1=CC(=C(C=C1)C(F)(F)F)CC(C)C)=O>>C(C(C)C)C=1C=C(C=CC1C(F)(F)F)CO | 5 |
O1C(CCCC1)OC1=CC=C(C=C1)[C@@H](CC(=O)OCC)\C=C\CC>CCO[H].C1(=CC=C(C=C1)S(=O)(=O)[O-])C.[NH+]1=CC=CC=C1>OC1=CC=C(C=C1)[C@@H](CC(=O)OCC)\C=C\CC | 3 |
C(C1=CC=CC=C1)OC=1C(=C(NC2=CC(=C(C=C2)F)C)C=CC1)C#CC1CCOCC1>CC#N.Cl[Pd]Cl>C(C1=CC=CC=C1)OC1=C2C=C(N(C2=CC=C1)C1=CC(=C(C=C1)F)C)C1CCOCC1 | 3 |
[C:1](#[N:3])[CH3:2].[Li+].CC([N-]C(C)C)C.[Cl:12][C:13]1[CH:14]=[CH:15][C:16]([C:19]([C:27]2[CH:32]=[C:31]([C:33]([F:36])([F:35])[F:34])[CH:30]=[C:29]([F:37])[CH:28]=2)=[N:20][S@:21]([C:23]([CH3:26])([CH3:25])[CH3:24])=[O:22])=[N:17][CH:18]=1>CCOCC>[Cl:12][C:13]1[CH:14]=[CH:15][C:16]([C@:19]([NH:20][S@:21]([C:23]([CH3:... | 1 |
COCCOC1=CC=C(C=C1)N1CCNCC1.NC1=NC2=C(C=3N1N=C(N3)C=3OC=CC3)C=NN2C(C(=O)O)C2=C(C=CC=C2)F>N(C)(C)C=O.O.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>NC1=NC2=C(C=3N1N=C(N3)C=3OC=CC3)C=NN2C(C(=O)N2CCN(CC2)C2=CC=C(C=C2)OCCOC)C2=C(C=CC=C2)F | 3 |
[N+](=O)([O-])[O-].[Ce+4].[NH4+].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].COC1=CC=C(C=C1)CN1C(C(OC2(CCN(CC2)C(=O)OC(C)(C)C)C1)C1=CC=CC=C1)=O>>Cl.C1(=CC=CC=C1)C1C(NCC2(CCNCC2)O1)=O | 5 |
[Br-].C(C)(C)(C)[Zn+].N1(CCCCCC1)C(=O)C1=NN2C(N=C(C=C2Cl)CC2CCCCC2)=C1>[Cu]I.Cl.[Cl-].[Li+].CN1C(CCC1)=O>N1(CCCCCC1)C(=O)C1=NN2C(N=C(C=C2C(C)(C)C)CC2CCCCC2)=C1 | 3 |
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