smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C([O:8][C:9]1[N:14]=[C:13]2[S:15][C:16]([NH:18][C:19]3[NH:20][CH2:21][C:22]4([CH2:28][N:27]5[CH2:29][CH2:30][CH:24]4[CH2:25][CH2:26]5)[N:23]=3)=[N:17][C:12]2=[CH:11][CH:10]=1)C1C=CC=CC=1.FC(F)(F)C(O)=O>>[NH:20]1[CH2:21][C:22]2([CH2:28][N:27]3[CH2:26][CH2:25][CH:24]2[CH2:30][CH2:29]3)[N:23]=[C:19]1[NH:18][C:16]1[S:15][C:13]2[NH:14][C:9](=[O:8])[CH:10]=[CH:11][C:12]=2[N:17]=1 | 2 |
ClCCO.C(CCC)(=O)C=1C=NC2=C(C=CC=C2C1NC1=C(C=CC=C1)C)O>CC(C)(C)[O-].[K+].C1CCCO1>C(CCC)(=O)C=1C=NC2=C(C=CC=C2C1NC1=C(C=CC=C1)C)OCCO | 3 |
[CH:1]([O:4][C:5](=[O:19])[C:6]1[CH:11]=[CH:10][C:9]([O:12][CH:13]([CH3:15])[CH3:14])=[C:8]([N+:16]([O-])=O)[CH:7]=1)([CH3:3])[CH3:2].COC1C=CC(C#N)=CC=1[N+]([O-])=O.NC1C=C(C=CC=1OC(F)(F)F)C(N)=O>>[CH:1]([O:4][C:5](=[O:19])[C:6]1[CH:11]=[CH:10][C:9]([O:12][CH:13]([CH3:15])[CH3:14])=[C:8]([NH2:16])[CH:7]=1)([CH3:3])[CH3:2] | 2 |
O=C(C(=O)O)C=1SC=CC1.CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(C)O)C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CCN)CC2=CC=CC=C2)CC(C)C)CCN)CCN)C(C)O.OS(=O)(=O)O>CO[H]>COC(C(C=1SC=CC1)=O)=O | 3 |
[C:1]([NH:3][C:4](=[N:7][CH2:8][C:9]1[NH:14][C:13](=[O:15])[NH:12][C:11](=[O:16])[C:10]=1[Cl:17])SC)#[N:2].[CH3:18][NH2:19]>C(O)C>[C:1]([NH:3][C:4]([NH:19][CH3:18])=[N:7][CH2:8][C:9]1[NH:14][C:13](=[O:15])[NH:12][C:11](=[O:16])[C:10]=1[Cl:17])#[N:2] | 1 |
S.ClC1=CC=CC2=C1C(N1[C@H](C=3N2C=NC3C#N)CC1)=O>c1ccncc1.CCN(CC)CC>ClC1=CC=CC2=C1C(N1[C@H](C=3N2C=NC3C(N)=S)CC1)=O | 3 |
COC=1C(=CC(=C(C1)N1C[C@@H]2CN(C[C@@H]2C1)C)C)[N+](=O)[O-]>CO[H].[HH].[Pd]>COC1=C(N)C=C(C(=C1)N1C[C@@H]2CN(C[C@@H]2C1)C)C | 3 |
N(=[N+]=[N-])CC(CC(=O)O)S(=O)(=O)O>>NCC(CC(=O)O)S(=O)(=O)O | 5 |
[CH2:1]([O:3][C:4](=[O:29])[CH2:5][NH:6][C:7](=[O:28])[CH2:8][NH:9][C:10](=[O:27])[C@H:11]([CH2:20][CH:21]1[CH2:26][CH2:25][CH2:24][CH2:23][CH2:22]1)[NH:12]C(OC(C)(C)C)=O)[CH3:2].[ClH:30].C(OCC)(=O)C>C(OCC)(=O)C.C(OCC)C>[ClH:30].[CH2:1]([O:3][C:4](=[O:29])[CH2:5][NH:6][C:7](=[O:28])[CH2:8][NH:9][C:10](=[O:27])[C@H:11]([CH2:20][CH:21]1[CH2:22][CH2:23][CH2:24][CH2:25][CH2:26]1)[NH2:12])[CH3:2] | 1 |
CN1CCNCC1.C(#N)C1=CC=C(C=C1)C1=CN=C2N1N=C(C=C2)C2=CC(=C(C(=O)O)C=C2)F>N(C)(C)C=O.CN1CCOCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>FC=1C=C(C=CC1C(=O)N1CCN(CC1)C)C=1C=CC=2N(N1)C(=CN2)C2=CC=C(C#N)C=C2 | 3 |
C(O)(C)C.O.[Cl:6][C:7]1[S:8][CH:9]=[C:10]([CH:13]=[O:14])[C:11]=1[Cl:12].[BH4-].[Na+]>ClCCl>[Cl:6][C:7]1[S:8][CH:9]=[C:10]([CH2:13][OH:14])[C:11]=1[Cl:12] | 1 |
[CH:1]1([N:7]([CH2:25][CH:26]([O:29][CH3:30])[O:27][CH3:28])[C:8](=[O:24])[CH2:9][CH2:10][O:11][CH2:12][CH2:13][C:14]2[CH:19]=[CH:18][CH:17]=[C:16]([C:20](=[NH:23])[NH:21][OH:22])[CH:15]=2)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.[CH:31](OC)(OC)OC.C1(C)C=CC(S(O)(=O)=O)=CC=1>C(O)C>[O:22]1[CH:31]=[N:23][C:20]([C:16]2[CH:15]=[C:14]([CH:19]=[CH:18][CH:17]=2)[CH2:13][CH2:12][O:11][CH2:10][CH2:9][C:8]([N:7]([CH:1]2[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]2)[CH2:25][CH:26]([O:29][CH3:30])[O:27][CH3:28])=[O:24])=[N:21]1 | 1 |
[NH2:1][C:2]1[N:7]=[C:6](S(C)(=O)=O)[C:5]([C:12]#[N:13])=[C:4]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[N:3]=1.[C:20]1([CH2:26][CH2:27][NH2:28])[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=1>COCCOC>[NH2:1][C:2]1[N:7]=[C:6]([NH:28][CH2:27][CH2:26][C:20]2[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=2)[C:5]([C:12]#[N:13])=[C:4]([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[N:3]=1 | 1 |
[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3](/[CH:10]=[CH:11]/[C:12]2[CH:25]=[CH:24][C:15]([C:16]([N:18]3[CH2:23][CH2:22][NH:21][CH2:20][CH2:19]3)=[O:17])=[CH:14][CH:13]=2)=[N:2]1.C(OC([N:33]1[CH2:37][CH2:36][C@H:35]([C:38](O)=[O:39])[CH2:34]1)=O)(C)(C)C.O.ON1C2C=CC=CC=2N=N1.[ClH:52].C(N=C=NCCCN(C)C)C.CN1CCOCC1.Cl.CO>CO>[ClH:52].[ClH:52].[NH:1]1[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[C:3](/[CH:10]=[CH:11]/[C:12]2[CH:13]=[CH:14][C:15]([C:16]([N:18]3[CH2:23][CH2:22][N:21]([C:38]([C@H:35]4[CH2:36][CH2:37][NH:33][CH2:34]4)=[O:39])[CH2:20][CH2:19]3)=[O:17])=[CH:24][CH:25]=2)=[N:2]1 | 1 |
BrC=1C=NC=C(C1)C(F)(F)F.FC([C@@H]1CC[C@H](CC1)C(=O)N1[C@H](CCC1)CO)(F)F>>FC(C=1C=NC=C(C1)OC[C@@H]1N(CCC1)C(=O)[C@@H]1CC[C@H](CC1)C(F)(F)F)(F)F | 5 |
C(C)(C)C1=CNC2=CC=C(C=C12)C1CN(CCO1)C(=O)OC(C)(C)C>O.BrN1C(CCC1=O)=O.ClCCCl>BrC=1NC2=CC=C(C=C2C1C(C)C)C1CN(CCO1)C(=O)OC(C)(C)C | 3 |
C(C)S.CN1C(=NC(=C1)[N+](=O)[O-])S(=O)(=O)C>N(C)(C)C=O.O.[OH-].[K+]>CN1C(=NC(=C1)[N+](=O)[O-])SCC | 3 |
[C:1]1(=[O:21])[N:5]([CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][P:12](=[O:15])([OH:14])O)[C:4](=[O:16])[C:3]2=[CH:17][CH:18]=[CH:19][CH:20]=[C:2]12.P(Cl)(Cl)(Cl)(Cl)Cl.[CH2:28](O)[C:29]1[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1.Cl.[NH2:37][C@H:38]([C:40]([N:42]1[CH2:56][CH2:55][CH2:54][C@H:43]1[C:44]([O:46][CH2:47][C:48]1[CH:53]=[CH:52][CH:51]=[CH:50][CH:49]=1)=[O:45])=[O:41])[CH3:39].N1CCC[C@H]1C(OCC1C=CC=CC=1)=O>C1C=CC=CC=1.O1CCCC1.C(OCC)(=O)C.CC(C)=O.C1(C)C=CC=CC=1.C(N(CC)CC)C>[C:29]1([CH2:28][O:14][P:12]([CH2:11][CH2:10][CH2:9][CH2:8][CH2:7][CH2:6][N:5]2[C:1](=[O:21])[C:2]3=[CH:20][CH:19]=[CH:18][CH:17]=[C:3]3[C:4]2=[O:16])([NH:37][C@H:38]([C:40]([N:42]2[CH2:56][CH2:55][CH2:54][C@H:43]2[C:44]([O:46][CH2:47][C:48]2[CH:49]=[CH:50][CH:51]=[CH:52][CH:53]=2)=[O:45])=[O:41])[CH3:39])=[O:15])[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=1 | 1 |
FC(OC=1C=C(CBr)C=CC1)(F)F.CN1C(N(C=2N=C(NC2C1=O)OC1=CC(=CC=C1)OC(F)(F)F)C)=O>>CN1C(N(C=2N=C(N(C2C1=O)CC1=CC(=CC=C1)OC(F)(F)F)OC1=CC(=CC=C1)OC(F)(F)F)C)=O | 5 |
IC1=CC=CC=C1.C#CCCCCCC>[Cu]I.CCN(CC)CC.C1=CC=C(C=C1)C#N.C1=CC=C(C=C1)C#N.Cl[Pd]Cl.FC(C(C(C(C(C(C(C(C(F)(F)P(C1=CC=CC=C1)C1=CC=CC=C1)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F>C1(=CC=CC=C1)C#CCCCCCC | 3 |
CC1=C(C(=CC(=C1)C)C)S(=O)(=O)ON.CC=1SC=CN1>C1(=CC=CC=C1)C.C1(=CC=CC=C1)C.C(C)(=O)OCC>CC1=C(C(=CC(=C1)C)C)S(=O)(=O)[O-].N[N+]1=C(SC=C1)C | 3 |
Cl.[F:2][C:3]1[CH:8]=[CH:7][C:6]([NH:9]N)=[CH:5][CH:4]=1.[C:11]1([C:17](=O)[CH2:18][C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1>>[F:2][C:3]1[CH:8]=[C:7]2[C:6](=[CH:5][CH:4]=1)[NH:9][C:18]([C:19]1[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=1)=[C:17]2[C:11]1[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1 | 2 |
C(C(=O)C)CC(C)=O.NC1=C(C=C(C=C1)C(=O)N1CC=2N(CC3=C1C=CC=C3)C=CC2)OC>>CC=1N(C(=CC1)C)C1=C(C=C(C=C1)C(=O)N1CC=2N(CC3=C1C=CC=C3)C=CC2)OC | 5 |
C(C=CC1=CC=CC=C1)OC1OCCCC1>ClCCl.ClC=1C=C(C(=O)OO)C=CC1>C1(=CC=CC=C1)C1C(O1)COC1OCCCC1 | 3 |
COC1=C(C=C2C(=CC=NC2=C1)Cl)C(=O)Cl>C1CCCO1.N>C(N)(=O)C=1C=C2C(=CC=NC2=CC1OC)Cl | 3 |
Cl.ClC1=CC=2N(C=C1)C=NC2CN.C1(CC1)C=1C=CC=2N(C1)C=C(N2)CC2=NC(=NN2C)C(=O)O>O.C(C)(=O)OCC.C(C)(C)O.C(C)(C)N(C(C)C)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>ClC1=CC=2N(C=C1)C=NC2CNC(=O)C2=NN(C(=N2)CC=2N=C1N(C=C(C=C1)C1CC1)C2)C | 3 |
C1(=CC=CC=C1)CC#N.BrCC(CBr)(OC)OC>N(C)(C)C=O.O.C(C)OCC.[H-].[Na+]>COC1(CC(C1)(C#N)C1=CC=CC=C1)OC | 3 |
C(C)(C)(C)OC(=O)N1CCC(CC1)C=1OC=CC1CO>>C(C)(C)(C)OC(=O)N1CCC(CC1)C=1OC=CC1COS(=O)(=O)C1=CC=C(C=C1)C | 5 |
C(OC([NH:8][CH2:9][CH2:10][O:11][C:12]1[CH:16]=[C:15]([C:17]2[CH:22]=[CH:21][C:20]([Cl:23])=[CH:19][C:18]=2[Cl:24])[O:14][N:13]=1)=O)(C)(C)C.[CH2:25](I)[CH3:26]>>[ClH:23].[NH2:8][CH2:9][CH2:10][O:11][C:12]1[CH:16]=[C:15]([C:17]2[CH:22]=[CH:21][C:20]([Cl:23])=[C:19]([CH2:25][CH3:26])[C:18]=2[Cl:24])[O:14][N:13]=1 | 1 |
[Br:1][C:2]1[CH:3]=[C:4]([CH:8]=[C:9]([I:11])[CH:10]=1)[C:5]([OH:7])=[O:6].Cl.CN(C)CCCN=C=NCC.[C:24](O)([CH3:27])([CH3:26])[CH3:25]>C(Cl)Cl.CN(C1C=CN=CC=1)C>[C:24]([O:6][C:5](=[O:7])[C:4]1[CH:8]=[C:9]([I:11])[CH:10]=[C:2]([Br:1])[CH:3]=1)([CH3:27])([CH3:26])[CH3:25] | 1 |
[F:1][CH:2]([F:19])[C:3]1[N:8]=[CH:7][C:6]([C:9]2[NH:13][C:12]([NH:14]C(=O)C)=[N:11][C:10]=2[CH3:18])=[CH:5][CH:4]=1.Cl>CO.O>[F:19][CH:2]([F:1])[C:3]1[N:8]=[CH:7][C:6]([C:9]2[NH:13][C:12]([NH2:14])=[N:11][C:10]=2[CH3:18])=[CH:5][CH:4]=1 | 1 |
CC(C(CNC(C1=C(C=CC=C1)[N+](=O)[O-])=O)=O)(C)C>P(=O)(Cl)(Cl)Cl>C(C)(C)(C)C1=CN=C(O1)C1=C(C=CC=C1)[N+](=O)[O-] | 3 |
C[Si](C)(C)Cl.CC(C[C@H](N)C(=O)O)(C)C>>N[C@H](CO)CC(C)(C)C | 5 |
[F:1][C:2]1[CH:3]=[C:4]([OH:9])[CH:5]=[CH:6][C:7]=1[CH3:8].Cl[C:11]1[CH:12]=[CH:13][C:14]([N+:26]([O-:28])=[O:27])=[C:15]([CH2:17][NH:18][C:19](=[O:25])[O:20][C:21]([CH3:24])([CH3:23])[CH3:22])[CH:16]=1.[H-].[Na+]>CN(C)C=O>[F:1][C:2]1[CH:3]=[C:4]([CH:5]=[CH:6][C:7]=1[CH3:8])[O:9][C:11]1[CH:12]=[CH:13][C:14]([N+:26]([O-:28])=[O:27])=[C:15]([CH2:17][NH:18][C:19](=[O:25])[O:20][C:21]([CH3:24])([CH3:22])[CH3:23])[CH:16]=1 | 2 |
O1COC2=C1C=CC(=C2)C=2NC=1N(C(C2)=O)N=CC1C(=O)NCC#C>CS(=O)C.[H-].[Na+]>O1COC2=C1C=CC(=C2)C=2NC=1N(C(C2)=O)N=CC1C=1OC(=CN1)C | 3 |
C(C)OC(CN)OCC>CCN(CC)CC.C(C)(=O)OCC.C(C)(=O)Cl>C(C)OC(CNC(C)=O)OCC | 3 |
C(CCCCCCC\C=C/CCCCCCCC)(=O)O.C([C@H]([C@H](CO)O)O)O>>C(CCCCCCC\C=C/CCCCCCCC)(=O)O[C@@H](CO)[C@H](OC(CCCCCCC\C=C/CCCCCCCC)=O)CO | 5 |
N1=CC(=CC=C1)B(O)O.BrC=1C=C(C=CC1)O>O.C([O-])([O-])=O.[Na+].[Na+].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(OC)COC>OC=1C=C(C=CC1)C=1C=NC=CC1 | 3 |
C(C)OC(C(C)(O)C=1C=NC(=C(C1)OCC)NC(=O)C=1NC2=CC=C(C=C2C1)Cl)=O>CCO[H].[OH-].[Na+]>ClC=1C=C2C=C(NC2=CC1)C(=O)NC1=C(C=C(C=N1)C(C(=O)O)(C)O)OCC | 3 |
ClC1=NC(=CC=C1C(F)(F)F)Cl.C=C1CC2(CN(C2)C(=O)OC(C)(C)C)C1>N(C)(C)C=O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.CCN(CC)CC.CC1=C(C=CC=C1)P(C1=C(C=CC=C1)C)C1=C(C=CC=C1)C>ClC1=C(C=CC(=N1)C=C1CC2(CN(C2)C(=O)OC(C)(C)C)C1)C(F)(F)F | 3 |
C1(=CC=CC=C1)[C@H](C)N.[Mg+2].[Br-].[Br-].CCOCC.C[C@@H]1O[C@@H]1C>C1CCCO1.[Cl-].[NH4+]>C1(=CC=CC=C1)C(C)NC(C(C)O)C | 3 |
BrC=1C=C2C=NN(C2=CC1F)C(C)=O>CO[H].Cl.C(C)(=O)OCC>BrC=1C=C2C=NNC2=CC1F | 3 |
[CH2:1]([O:3][C:4](=[O:12])[CH2:5][C:6]1[N:7]=[C:8]([SH:11])[S:9][CH:10]=1)[CH3:2].[C:13]([O:17][C:18](=[O:21])[CH2:19]Br)([CH3:16])([CH3:15])[CH3:14]>>[CH2:1]([O:3][C:4](=[O:12])[CH2:5][C:6]1[N:7]=[C:8]([S:11][CH2:19][C:18]([O:17][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:21])[S:9][CH:10]=1)[CH3:2] | 1 |
C1(CCCC1)C(C)N1N=CC(=C1)[N+](=O)[O-]>>C1(CCCC1)C(C)N1N=CC(=C1)N | 5 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]([CH2:12][CH2:13]Cl)[CH:10]([CH2:15]Cl)[CH2:9][N:8]=[C:7]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=3)[C:6]=2[CH:23]=1.C(Cl)(Cl)Cl.[O:28]1CCOCC1>[OH-].[Na+]>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]2[N:11]3[CH2:12][CH2:13][O:28][CH2:15][CH:10]3[CH2:9][N:8]=[C:7]([C:17]3[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=3)[C:6]=2[CH:23]=1 | 1 |
OC1=CC=CC(=N1)C(=O)OCC>C1CCCO1.COC=1C=CC(=CC1)P2(=S)SP(=S)(S2)C=3C=CC(=CC3)OC>C(C)OC(=O)C1=NC(=CC=C1)S | 3 |
[CH3:1][O:2][C:3]([CH:5]1[CH2:9][CH:8]([OH:10])[CH2:7][NH:6]1)=[O:4].[Cl:11][C:12]1[CH:17]=[CH:16][C:15]([CH2:18]Cl)=[CH:14][C:13]=1[Cl:20]>>[CH3:1][O:2][C:3]([C@@H:5]1[CH2:9][C@@H:8]([OH:10])[CH2:7][N:6]1[CH2:18][C:15]1[CH:16]=[CH:17][C:12]([Cl:11])=[C:13]([Cl:20])[CH:14]=1)=[O:4] | 1 |
C(OC([N:6]1[CH2:27][CH2:26][N:9]2[C:10]3[CH:25]=[CH:24][CH:23]=[CH:22][C:11]=3[CH2:12][N:13]3[C:21]4[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=4[CH:15]=[C:14]3[CH:8]2[CH2:7]1)=O)C.[OH-].[K+]>C(O)C>[CH2:7]1[CH:8]2[C:14]3[N:13]([C:21]4[CH:20]=[CH:19][CH:18]=[CH:17][C:16]=4[CH:15]=3)[CH2:12][C:11]3[CH:22]=[CH:23][CH:24]=[CH:25][C:10]=3[N:9]2[CH2:26][CH2:27][NH:6]1 | 1 |
C1(=CC=CC=C1)CN1CCC(CC1)=O.C(C)OC(C(C)P(=O)(OCC)OCC)=O>O.C1CCCO1.[H-].[Na+]>C(C1=CC=CC=C1)N1CCC(CC1)=C(C(=O)OCC)C | 3 |
C(C)(=O)C1=CC=C(C=C1)S(=O)(=O)N.COC1=C(C=O)C=C(C(=C1)OC)C=1N(C2=CC=CC=C2C1)C>>COC1=C(C=C(C(=C1)OC)C=1N(C2=CC=CC=C2C1)C)C=CC(=O)C1=CC=C(C=C1)S(=O)(=O)N | 5 |
S1C(=S)NC(=O)C1.ClC=1C=C(C=CC1)NC1=NC=2N(C=C1)N=CC2C=O>CCO[H].N1CCCCC1>ClC=1C=C(C=CC1)NC1=NC=2N(C=C1)N=CC2C=C2C(NC(S2)=S)=O | 3 |
Br[C:2]1[CH:3]=[C:4]([N+:8]([O-:10])=[O:9])[CH:5]=[CH:6][CH:7]=1.[CH2:11]=[CH:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1.CC1C=CC=CC=1P(C1C=CC=CC=1C)C1C=CC=CC=1C.C(NC(C)C)(C)C>C(OCC)C.C([O-])(=O)C.[Pd+2].C([O-])(=O)C>[C:13]1(/[CH:12]=[CH:11]/[C:2]2[CH:3]=[C:4]([N+:8]([O-:10])=[O:9])[CH:5]=[CH:6][CH:7]=2)[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1 | 1 |
[Cl:1][C:2]1[C:3]([O:18]C)=[CH:4][C:5]2[C:9]([C:10]3[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=3)=[CH:8][S:7][C:6]=2[C:16]=1[Cl:17].Cl.N1C=CC=CC=1>>[Cl:1][C:2]1[C:3]([OH:18])=[CH:4][C:5]2[C:9]([C:10]3[CH:15]=[CH:14][CH:13]=[CH:12][CH:11]=3)=[CH:8][S:7][C:6]=2[C:16]=1[Cl:17] | 1 |
CN1CCC(CC1)=O.C(C)(C)(C)OC(NC1=CC(=CC=C1)N)=O>ClCCl.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C(C)(C)(C)OC(NC1=CC(=CC=C1)NC1CCN(CC1)C)=O | 3 |
N1(CCC1)C1=CC=C(C(=N1)CN1C(O[C@@H]([C@@H]1C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)=O)C=1C(=C(C=CC1OC)/C=C/C(=O)OC)C>CO[H].[HH].[Pd]>N1(CCC1)C1=CC=C(C(=N1)CN1C(O[C@@H]([C@@H]1C)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)=O)C=1C(=C(C=CC1OC)CCC(=O)O)C | 3 |
ClC1=C(C(=O)NC=2C=C(C(=O)OC)C=CC2)C=C(C=C1)[N+](=O)[O-]>>ClC1=C(C(=O)NC=2C=C(C(=O)O)C=CC2)C=C(C=C1)[N+](=O)[O-] | 5 |
C(C)(C)(C)OC(=O)C1=C(C=NN1C)C1=NC=C(C=N1)B(O)O>O(O[H])[H].[O-]S(=O)(=S)[O-].[Na+].[Na+]>OC=1C=NC(=NC1)C=1C=NN(C1C(=O)OC(C)(C)C)C | 3 |
C1C(NC(CC12CCCCC2)=O)=O>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-].[Cl-].[NH4+]>C1CNCCC12CCCCC2 | 3 |
C(C1=CC=CC=C1)O.ClC1=NC=CC=C1>C1(=CC=CC=C1)C.[OH-].[K+]>C(C1=CC=CC=C1)OC1=NC=CC=C1 | 3 |
Cl.[CH3:2][NH:3][C:4](=[O:14])[C@H:5]([CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[NH2:6].[C:15](N1C=CN=C1)(N1C=CN=C1)=[O:16].N1C=CN=C1.[OH:32][CH2:33][CH2:34][NH:35][CH2:36][CH2:37][CH:38]([CH3:40])[CH3:39]>O1CCCC1>[OH:32][CH2:33][CH2:34][N:35]([CH2:36][CH2:37][CH:38]([CH3:40])[CH3:39])[C:15](=[O:16])[NH:6][C@@H:5]([CH2:7][C:8]1[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=1)[C:4]([NH:3][CH3:2])=[O:14] | 1 |
[C:1]([C:5]([CH2:7][N:8]1[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=2[N:12]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[CH2:11][CH:10]([NH:25][C:26]([NH:28][C:29]2[CH:34]=[CH:33][CH:32]=[C:31]([S:35][CH2:36][C:37]([O:39][CH2:40][CH3:41])=[O:38])[CH:30]=2)=[O:27])[C:9]1=[O:42])=[O:6])([CH3:4])([CH3:3])[CH3:2].ClC1C=CC=C(C(OO)=[O:51])C=1>C(Cl)Cl>[C:1]([C:5]([CH2:7][N:8]1[C:14]2[CH:15]=[CH:16][CH:17]=[CH:18][C:13]=2[N:12]([C:19]2[CH:24]=[CH:23][CH:22]=[CH:21][CH:20]=2)[CH2:11][CH:10]([NH:25][C:26]([NH:28][C:29]2[CH:34]=[CH:33][CH:32]=[C:31]([S:35]([CH2:36][C:37]([O:39][CH2:40][CH3:41])=[O:38])=[O:51])[CH:30]=2)=[O:27])[C:9]1=[O:42])=[O:6])([CH3:4])([CH3:2])[CH3:3] | 1 |
[N+:1]([C:4]1[C:5](Cl)=[C:6]([Cl:14])[CH:7]=[C:8]([N+:11]([O-:13])=[O:12])[C:9]=1Cl)([O-:3])=[O:2].[OH-:16].[K+].[CH2:18]([OH:22])[CH2:19][CH2:20][OH:21]>>[N+:1]([C:4]1[C:5]([O:16][CH2:18][CH2:19][CH2:20][OH:21])=[C:6]([Cl:14])[CH:7]=[C:8]([N+:11]([O-:13])=[O:12])[C:9]=1[O:21][CH2:20][CH2:19][CH2:18][OH:22])([O-:3])=[O:2] | 1 |
NC1=CC(=C(C=C1)N1CCC(CC1)CO)F>CC#N.O.Cl.[I-].[K+].N(=O)[O-].[Na+]>FC1=C(C=CC(=C1)I)N1CCC(CC1)C=O | 3 |
Cl[C:2]1[C:11]2[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=2)[CH:5]=[C:4]([NH:12][C:13]2[CH:17]=[C:16]([CH3:18])[NH:15][N:14]=2)[N:3]=1.[CH2:19]([C:21]1[CH:22]=[C:23]([NH2:27])[CH:24]=[CH:25][CH:26]=1)[CH3:20]>>[CH2:19]([C:21]1[CH:22]=[C:23]([NH:27][C:2]2[C:11]3[C:6](=[CH:7][CH:8]=[CH:9][CH:10]=3)[CH:5]=[C:4]([NH:12][C:13]3[CH:17]=[C:16]([CH3:18])[NH:15][N:14]=3)[N:3]=2)[CH:24]=[CH:25][CH:26]=1)[CH3:20] | 1 |
OCC1C(N(C(C2=CC=CC=C12)=O)CCOC)C=1SC=CC1>>COCCN1C(C2=CC=CC=C2C(C1C=1SC=CC1)C=O)=O | 5 |
CNC(=O)C1=NC=C(C=C1)B1OC(C(O1)(C)C)(C)C.BrC1=CC=C2CCN(CC2=C1)C1=NC(=NC(=C1)N1CCN(CC1)C)N>>NC1=NC(=CC(=N1)N1CC2=CC(=CC=C2CC1)C=1C=CC(=NC1)C(=O)NC)N1CCN(CC1)C | 5 |
[Cl:1][C:2]1[CH:3]=[N+:4]([O-])[C:5]([CH3:13])=[C:6]([CH:12]=1)[C:7]([O:9][CH2:10][CH3:11])=[O:8].C(OC(=O)C)(=[O:17])C.FC(F)F.Cl>ClCCl>[Cl:1][C:2]1[CH:3]=[N:4][C:5]([CH2:13][OH:17])=[C:6]([CH:12]=1)[C:7]([O:9][CH2:10][CH3:11])=[O:8] | 1 |
FC(C=1C=C(C=C(C1)C(F)(F)F)C(C(=O)N(C=1C(=CC(=NC1)[C@H]1CC[C@@](N1)(C(=O)N)C)C1=C(C=C(C=C1)F)C)C)(C)C)(F)F>C(C)OCC.Cl>Cl.Cl.FC(C=1C=C(C=C(C1)C(F)(F)F)C(C(=O)N(C=1C(=CC(=NC1)[C@H]1CC[C@@](N1)(C(=O)N)C)C1=C(C=C(C=C1)F)C)C)(C)C)(F)F | 3 |
[CH3:1][C:2]1[N:3]([CH2:28][C:29]([O:31]CC)=[O:30])[C:4]2[CH2:5][CH2:6][C:7]([CH3:27])([CH3:26])[CH2:8][C:9]=2[C:10]=1[CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[S:18]([N:21]1[CH2:25][CH2:24][CH2:23][CH2:22]1)(=[O:20])=[O:19].O.[OH-].[Na+]>C1COCC1>[CH3:1][C:2]1[N:3]([CH2:28][C:29]([OH:31])=[O:30])[C:4]2[CH2:5][CH2:6][C:7]([CH3:27])([CH3:26])[CH2:8][C:9]=2[C:10]=1[CH2:11][C:12]1[CH:17]=[CH:16][CH:15]=[CH:14][C:13]=1[S:18]([N:21]1[CH2:22][CH2:23][CH2:24][CH2:25]1)(=[O:19])=[O:20] | 2 |
N[C@H](C(=O)OC)C1=CC=CC=C1.OC1CCC(CC1)=O>>OC1CCC(CC1)N[C@H](C(=O)OC)C1=CC=CC=C1 | 5 |
[C:1]1([S:7]([C:10]2[CH:15]=[CH:14][C:13]([O:16]C)=[CH:12][CH:11]=2)(=[O:9])=[O:8])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br>C(O)(=O)C>[C:1]1([S:7]([C:10]2[CH:11]=[CH:12][C:13]([OH:16])=[CH:14][CH:15]=2)(=[O:8])=[O:9])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
C(C)(C)(C)OC(N(C=1SC=CN1)S(=O)(=O)C1=CC(=C(C=C1)F)F)=O.C1(=CC=CC=C1)C1=C(C=O)C=CC=N1>>FC=1C=C(C=CC1C(C=1C(=NC=CC1)C1=CC=CC=C1)O)S(=O)(=O)NC=1SC=CN1 | 5 |
C(C1=CC=CC=C1)OC(=O)CCC[C@@H](C(=O)O[C@H](CC(=O)N)CC1=CC2=CC=CC=C2C=C1)NC(=O)OC(C)(C)C>>Cl.N[C@H](C(=O)O[C@H](CC(=O)N)CC1=CC2=CC=CC=C2C=C1)CCCC(=O)OCC1=CC=CC=C1 | 5 |
C1COCCN1.BrC1=C(C=CC(=C1)CC)F>>C(C)C=1C=CC(=C(C1)N1CCOCC1)F | 5 |
ClC(=CCCl)Cl.C(C)C=1C=C(C=C(C1OCCCCOCC=C(Cl)Cl)CC)O>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>C(C)C=1C=C(C=C(C1OCCCCOCC=C(Cl)Cl)CC)OCC=C(Cl)Cl | 3 |
Cl([O-])=O.[Na+].[OH:5]P([O-])(O)=O.[Na+].[NH2:11][C:12]1[C:13]2[C:20]([CH:21]=[O:22])=[CH:19][N:18]([C@@H:23]3[O:35][C@H:34]([CH2:36][O:37][C:38](=[O:40])[CH3:39])[C@@H:29]([O:30][C:31](=[O:33])[CH3:32])[C@@:24]3([CH3:41])[O:25][C:26](=[O:28])[CH3:27])[C:14]=2[N:15]=[CH:16][N:17]=1.CC(=CC)C>O.C(O)(C)(C)C>[NH2:11][C:12]1[C:13]2[C:20]([C:21]([OH:5])=[O:22])=[CH:19][N:18]([C@@H:23]3[O:35][C@H:34]([CH2:36][O:37][C:38](=[O:40])[CH3:39])[C@@H:29]([O:30][C:31](=[O:33])[CH3:32])[C@@:24]3([CH3:41])[O:25][C:26](=[O:28])[CH3:27])[C:14]=2[N:15]=[CH:16][N:17]=1 | 2 |
C(CCC)[Sn](C1=CN=NC=C1)(CCCC)CCCC.FC=1C(=CC(=C(C1)O)I)C(F)(F)F>>FC=1C(=CC(=C(C1)O)C1=CN=NC=C1)C(F)(F)F | 5 |
ClC(=O)OCC1=CC=CC=C1.NCCCCC1=CC=C(C(=O)O)C=C1>O.C1CCCO1.C(O)([O-])=O.[Na+]>C(C1=CC=CC=C1)OC(=O)NCCCCC1=CC=C(C(=O)O)C=C1 | 3 |
C(C)(C)(C)[Si](C)(C)Cl.N(=[N+]=[N-])[C@H]1[C@@H]([C@H](CC1)OCC1=CC=CC=C1)O>C(Cl)(Cl)(Cl)[H].c1cnc[nH]1>N(=[N+]=[N-])[C@H]1[C@@H]([C@H](CC1)OCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C | 3 |
NC1CNCC1.ClC=1C(=CC=2C3=C(C(N(C2N1)C1CC1)=O)N=CO3)F>CC#N>NC1CN(CC1)C=1C(=CC=2C3=C(C(N(C2N1)C1CC1)=O)N=CO3)F | 3 |
NC=1C(=NC=NC1Cl)Cl.ClC1=C(C(=CC=C1)Cl)CC(=O)Cl>>ClC1=C(C(=CC=C1)Cl)CC(=O)NC=1C(=NC=NC1Cl)Cl | 3 |
[F:1][C:2]1[CH:3]=[C:4]([CH:9]2[CH2:13][CH2:12][CH2:11][NH:10]2)[CH:5]=[CH:6][C:7]=1[F:8].[C:14]1([CH3:24])[CH:19]=[CH:18][C:17]([S:20](Cl)(=[O:22])=[O:21])=[CH:16][CH:15]=1>>[F:1][C:2]1[CH:3]=[C:4]([CH:9]2[CH2:13][CH2:12][CH2:11][N:10]2[S:20]([C:17]2[CH:18]=[CH:19][C:14]([CH3:24])=[CH:15][CH:16]=2)(=[O:22])=[O:21])[CH:5]=[CH:6][C:7]=1[F:8] | 1 |
I[C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[Cl:9].C(=O)([O-])[O-].[Na+].[Na+].[N:16]1[CH:21]=[CH:20][CH:19]=[C:18](B(O)O)[CH:17]=1.B(O)O.OO>C(O)C.C1C=CC=CC=1>[Cl:9][C:3]1[CH:4]=[CH:5][C:6]([Cl:8])=[CH:7][C:2]=1[C:18]1[CH:17]=[N:16][CH:21]=[CH:20][CH:19]=1 | 1 |
[NH:1]1[CH:5]=[CH:4][CH:3]=[C:2]1[C:6]([O:8][CH3:9])=[O:7].[H-].[Na+].Br[CH2:13][C:14]([C:16]1[CH:21]=[CH:20][C:19]([CH2:22][OH:23])=[CH:18][CH:17]=1)=[O:15].[NH4+].[Cl-]>CN(C=O)C.CCOC(C)=O>[OH:23][CH2:22][C:19]1[CH:20]=[CH:21][C:16]([C:14](=[O:15])[CH2:13][N:1]2[CH:5]=[CH:4][CH:3]=[C:2]2[C:6]([O:8][CH3:9])=[O:7])=[CH:17][CH:18]=1 | 1 |
CC1=C(C=C(C=C1)C=1OC(=NN1)C)C1=CC=C(C=C1)C(=O)O.C1(CC1)C(C)N>N(C)(C)C=O.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>C1(CC1)C(C)NC(=O)C1=CC=C(C=C1)C1=C(C=CC(=C1)C=1OC(=NN1)C)C | 3 |
FC1=NC=NC(=C1F)F.OCC=1C=NC(=NC1)CC(=O)OC>CS(=O)C.C(C)(C)N(C(C)C)CC>FC=1C(=NC=NC1F)OCC=1C=NC(=NC1)CC(=O)OC | 3 |
BrC1=C(C(=CC(=C1)C)[N+](=O)[O-])NCC(=O)OC>CO[H].Cl.O.O.[Sn](Cl)Cl>BrC1=C2NCC(NC2=CC(=C1)C)=O | 3 |
Cl.C(C)OC(CN)=O.ClC1=CC=C(C=C1)NC(CC(=O)O)(C)C>>ClC1=CC=C(C=C1)NC(CC(=O)NCC(=O)OCC)(C)C | 5 |
[Br:1][C:2]1[CH:3]=[C:4]([NH2:10])[C:5]([O:8][CH3:9])=[N:6][CH:7]=1.[C:11]1([S:17](Cl)(=[O:19])=[O:18])[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=1>>[Br:1][C:2]1[CH:3]=[C:4]([NH:10][S:17]([C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][CH:12]=2)(=[O:19])=[O:18])[C:5]([O:8][CH3:9])=[N:6][CH:7]=1 | 2 |
NC=1NC2=CC(=CC=C2C1C(=O)OCC)S(=O)(=O)N(C)C>>Cl.CN(S(=O)(=O)C1=CC=C2CC(NC2=C1)=N)C | 5 |
CI.C(C)(=O)C1=C(C=C(C(=O)O)C=C1)Cl>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>C(C)(=O)C1=C(C=C(C(=O)OC)C=C1)Cl | 3 |
C1(CC1)C1=C(C(=NO1)C1=C(C=CC=C1Cl)Cl)COC1C2C(N(C(C1)C2)C(=O)OC(C)(C)C)CC>ClCCl.C(=O)(C(F)(F)F)O.C(C)(=O)O>C1(CC1)C1=C(C(=NO1)C1=C(C=CC=C1Cl)Cl)COC1C2C(NC(C1)C2)CC | 3 |
[CH:1](/[CH:5]1[CH2:10][O:9][CH:8]([CH2:11][CH2:12][CH:13]([C:19](OCC)=[O:20])[C:14](OCC)=[O:15])[O:7][CH2:6]1)=[CH:2]\[CH2:3][CH3:4].[H-].[Al+3].[Li+].[H-].[H-].[H-].[OH-].[Na+]>O1CCCC1>[CH:1](/[CH:5]1[CH2:6][O:7][CH:8]([CH2:11][CH2:12][CH:13]([CH2:14][OH:15])[CH2:19][OH:20])[O:9][CH2:10]1)=[CH:2]\[CH2:3][CH3:4] | 1 |
OC1=C(C=C(C=C1)CC(=O)OCC)OC.BrCCC(CCCC)C=1SC2=C(C1C)C=CC(=C2)C(F)(F)F>>COC=1C=C(C=CC1OCCC(CCCC)C=1SC2=C(C1C)C=CC(=C2)C(F)(F)F)CC(=O)OCC | 5 |
Cl[C:2]1[N:3]=[N:4][C:5]([N:8]([CH3:12])[CH2:9][CH2:10][OH:11])=[CH:6][CH:7]=1.[C:13]([NH:18][NH2:19])([O:15][CH2:16][CH3:17])=[O:14].C(=O)([O-])[O-].[K+].[K+].[Cl-].[Na+]>O>[C:13]([NH:18][NH:19][C:2]1[N:3]=[N:4][C:5]([N:8]([CH3:12])[CH2:9][CH2:10][OH:11])=[CH:6][CH:7]=1)([O:15][CH2:16][CH3:17])=[O:14] | 1 |
COC(=O)C1=CSC=C1NC(COC1=CC=C(C=C1)C1=NC=CC=N1)=O>O.C1CCCO1.O[Li].O>N1=C(N=CC=C1)C1=CC=C(OCC(=O)NC=2C(=CSC2)C(=O)O)C=C1 | 3 |
BrCC#N.C(C1=CC=CC=C1)N1CC(C(CC1)C(=O)OCC)=O>C1CCCO1.C[Si](C)(C)[N-][Si](C)(C)C.[K+]>C(C1=CC=CC=C1)N1CC(C(CC1)(C(=O)OCC)CC#N)=O | 3 |
COC1=CC=C(N)C=C1.FC1=C(C(=CC=C1)F)[N+](=O)[O-]>>FC=1C(=C(NC2=CC=C(C=C2)OC)C=CC1)[N+](=O)[O-] | 5 |
BrC=1C=C(C=NC1)NC(OCC)=O>S(O)(O)(=O)=O.[N+](=O)(O)[O-].N>BrC=1C=C(C(=NC1)[N+](=O)[O-])NC(=O)OCC | 3 |
C[Mg]Cl.CON(C(=O)C1=CC=C2OCCN3C=C(N=C3C2=C1)C1=NC=NN1C(C)C)C>>CC(C)N1N=CN=C1C=1N=C2C3=CC(=CC=C3OCCN2C1)C(C)=O | 5 |
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