smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC(=O)C1=C(OC=C1)C(=O)OC>>O1C=CC2=C1C(NNC2=O)=O | 5 |
Br[C:2]1[CH:7]=[CH:6][C:5]([F:8])=[CH:4][C:3]=1[C:9]1[C:18]2[C:17](=[O:19])[N:16]([CH3:20])[C:15](=[O:21])[N:14]([CH3:22])[C:13]=2[N:12]=[C:11](Cl)[C:10]=1[C:24]#[N:25].[C:26]1([CH:32]([NH2:40])[CH2:33][C:34]2[CH:39]=[CH:38][CH:37]=[CH:36][CH:35]=2)[CH:31]=[CH:30][CH:29]=[CH:28][CH:27]=1.NCC1C(N2CCOCC2)=NC2N(C)C(=O)N(C... | 1 |
C(C)(C)(C)O.[K].BrC1=C(C=C(C(=O)OCC)C(=O)OCC)C=C(C=C1)OC>>BrC1=C(C=C(C=C1)OC)C1C(C1)(C(=O)OCC)C(=O)OCC | 5 |
C(C1=CC=CC=C1)N.O1C=NC=C1C1=CC=C(C=C1)NC=1N=C(C2=C(N1)CCN(C2)C(=O)OC(C)(C)C)OS(=O)(=O)C(F)(F)F>>C(C1=CC=CC=C1)NC=1C2=C(N=C(N1)NC1=CC=C(C=C1)C1=CN=CO1)CCN(C2)C(=O)OC(C)(C)C | 5 |
FC(S(=O)(=O)O[Si](C)(C)C)(F)F.C(C)(=O)C=1C(=C(N(C1C)C1=CC=C(C#N)C=C1)C1=CC=C(C#N)C=C1)C>C1CCCO1.BrN1C(CCC1=O)=O.C(C)(C)N(C(C)C)CC.[O-]S(=O)(=S)[O-].[Na+].[Na+]>BrCC(=O)C=1C(=C(N(C1C)C1=CC=C(C#N)C=C1)C1=CC=C(C#N)C=C1)C | 3 |
[Cl:1][C:2]1[N:7]=[C:6]2[CH:8]=[C:9]([CH2:18]Cl)[N:10]([CH2:11][CH2:12][CH2:13][S:14]([CH3:17])(=[O:16])=[O:15])[C:5]2=[CH:4][CH:3]=1.[NH:20]1[C:24]2=[CH:25][N:26]=[CH:27][CH:28]=[C:23]2[C:22]2([CH2:30][CH2:29]2)[C:21]1=[O:31].[Na]>CN(C)C=O>[Cl:1][C:2]1[N:7]=[C:6]2[CH:8]=[C:9]([CH2:18][N:20]3[C:24]4=[CH:25][N:26]=[CH:2... | 2 |
[C:1]([O:5][C:6](=[O:20])[NH:7][CH2:8][CH2:9][CH2:10][CH2:11][C@H:12]([NH:15][CH2:16][CH:17]([CH3:19])[CH3:18])[CH2:13][OH:14])([CH3:4])([CH3:3])[CH3:2].C(N(CC)CC)C.[C:28]([C:30]1[CH:35]=[CH:34][C:33]([S:36](Cl)(=[O:38])=[O:37])=[CH:32][CH:31]=1)#[N:29]>C([O-])(O)=O.[Na+]>[C:1]([O:5][C:6](=[O:20])[NH:7][CH2:8][CH2:9][C... | 2 |
C[O:2][C:3](=[O:15])[CH2:4][C:5]1[C:13]2[C:8](=[N:9][CH:10]=[CH:11][CH:12]=2)[NH:7][C:6]=1[CH3:14].CCN(P1(N(C)CCCN1C)=NC(C)(C)C)CC.Br[CH2:35][C:36]1[CH:41]=[CH:40][C:39]([S:42]([CH3:45])(=[O:44])=[O:43])=[CH:38][C:37]=1[C:46]([F:49])([F:48])[F:47]>CN(C=O)C>[CH3:45][S:42]([C:39]1[CH:40]=[CH:41][C:36]([CH2:35][N:7]2[C:8]... | 1 |
Cl.NC1C2CCC(C1)C2.Cl.COC=1C=C(C=CC1)C1(CCN(CC1)C1=NC=CC=N1)C(=O)Cl>ClCCl.CCN(CC)CC.C(O)([O-])=O.[Na+]>C12C(CC(CC1)C2)NC(=O)CC2(CCN(CC2)C2=NC=CC=N2)C2=CC(=CC=C2)OC | 3 |
BrC(C(=O)Br)(C)C.CC(CCCCCCCCCCC)O>C1(=CC=CC=C1)C.CCN(CC)CC>BrC(C(=O)OC(=C)CCCCCCCCCCC)C | 3 |
COC(=O)C1=CC2=C(CC(O2)(C)C)C(=C1)OC1CNC1>>COC(=O)C1=CC2=C(CC(O2)(C)C)C(=C1)OC1CN(C1)C(C)=O | 5 |
[N+:1]([C:4]1[CH:5]=[N:6][CH:7]=[CH:8][C:9]=1[CH:10]=[C:11]1[CH2:16][CH2:15][N:14]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:13][CH2:12]1)([O-])=O>CO.[Pd]>[NH2:1][C:4]1[CH:5]=[N:6][CH:7]=[CH:8][C:9]=1[CH2:10][CH:11]1[CH2:12][CH2:13][N:14]([C:17]([O:19][C:20]([CH3:23])([CH3:22])[CH3:21])=[O:18])[CH2:1... | 2 |
[CH2:1]([N:3]1[C:12]2[C:7](=[CH:8][C:9]([F:24])=[C:10]([N:13]3[CH2:18][CH2:17][NH:16][CH:15]([CH2:19][O:20][CH:21]([CH3:23])[CH3:22])[CH2:14]3)[CH:11]=2)[C:6](=[O:25])[C:5]([C:26]([OH:28])=[O:27])=[CH:4]1)[CH3:2].[CH2:29]=O>C(O)=O>[CH2:1]([N:3]1[C:12]2[C:7](=[CH:8][C:9]([F:24])=[C:10]([N:13]3[CH2:18][CH2:17][N:16]([CH3... | 1 |
[CH:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[NH:10][C:11]1[C:12]([NH2:17])=[CH:13][CH:14]=[CH:15][CH:16]=1)([CH3:3])[CH3:2]>C(#N)C>[CH:1]([C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][C:5]=1[N:10]1[C:11]2[CH:16]=[CH:15][CH:14]=[CH:13][C:12]=2[N:17]=[C:1]1[C:4]1[CH:9]=[CH:8][CH:7]=[CH:6][CH:5]=1)([CH3:3])[CH3:2] | 1 |
O.C(C=O)(=O)O.C1(CC1)CN1CC=2C=C(C=C(C2CC1)N)C(F)(F)F>>C1(CC1)CN1CC2=CC(=CC(=C2CC1)NCC(=O)O)C(F)(F)F | 5 |
FC1=CC=C(C(=O)Cl)C=C1.NC1=NC2=C(N1[C@H]1CC[C@H](CC1)C(=O)OC)C=C(C=C2)CO[Si](C(C)C)(C(C)C)C(C)C>>FC1=CC=C(C(=O)NC2=NC3=C(N2[C@H]2CC[C@H](CC2)C(=O)OC)C=C(C=C3)CO[Si](C(C)C)(C(C)C)C(C)C)C=C1 | 5 |
ICC(=O)[O-].[Na+].C(C)(C)(C)OC(=O)N1CC(C1)O>N(C)(C)C=O.[H-].[Na+]>C(C)(C)(C)OC(=O)N1CC(C1)OCC(=O)O | 3 |
O[C@@H:2]([C:6]1[CH:11]=CC=C[CH:7]=1)C(O)=O.[F:12][C:13]1[CH:18]=[CH:17][C:16]([C@H:19]2[CH2:24][C:23](=[O:25])[CH2:22][CH2:21][NH:20]2)=[C:15]([CH3:26])[CH:14]=1.ClCCl.[C:30]([O-])([OH:32])=[O:31].[Na+]>>[F:12][C:13]1[CH:18]=[CH:17][C:16]([C@H:19]2[CH2:24][C:23](=[O:25])[CH2:22][CH2:21][N:20]2[C:30]([O:32][C:6]([CH3:2... | 1 |
[OH:1][C:2]([C@@H:5]1[CH2:10][N:9](C(OC(C)(C)C)=O)[CH2:8][CH2:7][N:6]1C(OC(C)(C)C)=O)([CH3:4])[CH3:3].CO.[ClH:27]>>[ClH:27].[ClH:27].[NH:6]1[CH2:7][CH2:8][NH:9][CH2:10][C@H:5]1[C:2]([OH:1])([CH3:4])[CH3:3] | 2 |
BrC1=CC=C(C=C1)N1N=NC2=C1C(=C(C(=C2)F)OC)F>C1CCCO1.c1ccncc1.C(=O)(C=1NC=CN1)C=1NC=CN1>BrC1=CC=C(C=C1)N1C(NC2=C1C(=C(C(=C2)F)OC)F)=O | 3 |
BrCC1=C(C=CC=C1C)N1N=NN(C1=O)C.BrC1=CC=C(C(=N1)OC)N1N=C(C=C1)O>>BrC1=CC=C(C(=N1)OC)N1N=C(C=C1)OCC1=C(C=CC=C1C)N1N=NN(C1=O)C | 5 |
C(C=C)NC=1SC=C(N1)CO>CCN(CC)CC.CS(=O)C>C(C=C)NC=1SC=C(N1)C=O | 3 |
[F:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][C:10]=1[F:11])[C:7](=[O:12])[NH:6][C:5]2=[O:13].[BH4-].[Na+].Cl>C(O)C>[F:11][C:10]1[CH:9]=[C:8]2[C:4](=[CH:3][C:2]=1[F:1])[C:5](=[O:13])[NH:6][CH:7]2[OH:12] | 1 |
[C:1]([C:4]1[CH:12]=[CH:11][C:7]2[O:8][CH2:9][O:10][C:6]=2[CH:5]=1)([OH:3])=[O:2].[N+:13]([O-])([OH:15])=[O:14]>FC(F)(F)C(O)=O>[C:1]([C:4]1[C:12]([N+:13]([O-:15])=[O:14])=[CH:11][C:7]2[O:8][CH2:9][O:10][C:6]=2[CH:5]=1)([OH:3])=[O:2] | 1 |
Br[C:2]1[CH:11]=[C:10]([N+:12]([O-:14])=[O:13])[C:9]2[C:4](=[CH:5][CH:6]=[CH:7][CH:8]=2)[N:3]=1.[CH3:15][N:16]([C:24]1[CH:29]=[CH:28][C:27](B2OC(C)(C)C(C)(C)O2)=[CH:26][CH:25]=1)[C:17](=[O:23])[O:18][C:19]([CH3:22])([CH3:21])[CH3:20]>>[CH3:15][N:16]([C:24]1[CH:29]=[CH:28][C:27]([C:2]2[CH:11]=[C:10]([N+:12]([O-:14])=[O:... | 1 |
Cl[C:2]1[CH:29]=[CH:28][C:5]([O:6][CH:7]2[CH2:10][N:9]([CH2:11][CH2:12][C@H:13]([NH:16][C:17]([NH:19][C:20]3[N:21]([CH3:27])[N:22]=[C:23]([CH2:25][CH3:26])[CH:24]=3)=[O:18])[CH2:14][OH:15])[CH2:8]2)=[CH:4][CH:3]=1.Cl.N[C@@H](CCN1CC(OC2C=CC([F:48])=CC=2)C1)CO>>[F:48][C:2]1[CH:29]=[CH:28][C:5]([O:6][CH:7]2[CH2:10][N:9]([... | 1 |
C(CC)(=O)O[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C>>[N+](=O)([O-])C1=CC=C(C=C1)C[C@@H](C)O | 5 |
FC=1C=C(C(=O)OC)C=CC1F.Cl.FC1(CCNCC1)CO>CS(=O)C.C(C)(C)N(C(C)C)CC>FC=1C=C(C(=O)OC)C=CC1N1CCC(CC1)(CO)F | 3 |
[S:1]1[CH:5]=[CH:4][C:3]2[C:6]([N:10]3[CH2:15][CH2:14][N:13](C(OC(C)(C)C)=O)[CH2:12][CH2:11]3)=[CH:7][CH:8]=[CH:9][C:2]1=2.[ClH:23].O1CCOCC1>O1CCOCC1>[ClH:23].[S:1]1[CH:5]=[CH:4][C:3]2[C:6]([N:10]3[CH2:15][CH2:14][NH:13][CH2:12][CH2:11]3)=[CH:7][CH:8]=[CH:9][C:2]1=2 | 2 |
FC1=CC=C(C=C1)C=1C=C2C=CNC2=CC1>C1CCCO1.[OH-].[Na+].S(=O)(=O)(Cl)Cl.[Cl-].C(C)[N+](CC1=CC=CC=C1)(CC)CC>FC1=CC=C(C=C1)C=1C=C2C=CN(C2=CC1)S(=O)(=O)C1=CC=CC=C1 | 3 |
CN(C)CC1=CC(=NC=C1)CSCCC#N>C(Cl)(Cl)(Cl)[H].CO[H].Cl.C([O-])([O-])=O.[K+].[K+]>COC(CCSCC1=NC=CC(=C1)CN(C)C)=N | 3 |
[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]2[C:13]3[N:21]([CH2:22][C:23]([NH2:26])([CH3:25])[CH3:24])[C:20]([CH2:27][O:28][CH2:29][CH3:30])=[N:19][C:14]=3[CH:15]=[N:16][C:17]=2[CH:18]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C(N(CC)CC)C.[C:38](Cl)(=[O:40])[CH3:39]>ClCCl>[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]2[C:13]3[N... | 1 |
C(C)OC(COC1=C(C=CC(=C1)F)C(NCC=1SC2=C(N1)C(=C(C=C2F)F)F)=O)=O>CCO[H].[OH-].[Na+]>FC=1C=CC(=C(OCC(=O)O)C1)C(NCC=1SC2=C(N1)C(=C(C=C2F)F)F)=O | 3 |
S1C(=CC=C1)B(O)O.BrC=1C(=CC(=C(C=O)C1)OC)OC>C1CCCO1>COC1=C(C=O)C=C(C(=C1)OC)C=1SC=CC1 | 3 |
[N:1]12[CH2:8][CH2:7][CH:4]([CH2:5][CH2:6]1)[C@H:3](OS(C)(=O)=O)[CH2:2]2.[C:14]1([SH:20])[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1>>[C:14]1([S:20][C@@H:3]2[CH:4]3[CH2:7][CH2:8][N:1]([CH2:6][CH2:5]3)[CH2:2]2)[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=1 | 2 |
[CH3:1][C:2]1[CH:7]=[CH:6][CH:5]=[C:4]([CH3:8])[C:3]=1[CH2:9][NH:10][C:11]1[C:12]2[N:13]([C:25]([CH3:29])=[C:26]([CH3:28])[N:27]=2)[CH:14]=[C:15]([C:17]2[O:21][C:20]([C:22](O)=[O:23])=[CH:19][CH:18]=2)[CH:16]=1.[NH4+].O[N:32]1C2C=CC=CC=2N=N1.C(N1CCOCC1)C.[ClH:49].CN(C)CCCN=C=NCC.Cl>CN(C)C=O.ClCCl.C(OCC)C>[ClH:49].[CH3:... | 2 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.ClC=1C=C2C=C(NC2=CC1OCC=1N=CSC1)CN.CNCC=1C=NN(C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1>ClCCl.CCN(CC)CC>ClC=1C=C2C=C(NC2=CC1OCC=1N=CSC1)CNC(N(CC=1C=NN(C1)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)C)=O | 3 |
[CH2:1]([N:6]([CH2:12]Cl)[C:7](=[O:11])[CH:8]([Cl:10])[Cl:9])[CH2:2][CH:3]([CH3:5])[CH3:4].[CH2:14]([O:16][CH2:17][CH2:18][OH:19])[CH3:15].C(N(CC)CC)C.O>C1C=CC=CC=1>[CH2:1]([N:6]([CH2:12][O:19][CH2:18][CH2:17][O:16][CH2:14][CH3:15])[C:7](=[O:11])[CH:8]([Cl:10])[Cl:9])[CH2:2][CH:3]([CH3:5])[CH3:4] | 1 |
C1COCCN1.BrCCC#C>>C(CC#C)N1CCOCC1 | 3 |
[NH2:1][C:2]1[C:17]2[C:16](=[O:18])[C:15]([C:19]([OH:21])=[O:20])=[CH:14][N:7]3[CH2:8][C:9]4([CH2:13][CH2:12][CH2:11]4)[O:10][C:5]([C:6]=23)=[C:4](F)[C:3]=1[F:23].C(N(CC)CC)C.[N:31]1[CH:36]=[CH:35][CH:34]=[CH:33][C:32]=1[NH:37][CH2:38][CH2:39][NH2:40]>CS(C)=O>[NH2:1][C:2]1[C:17]2[C:16](=[O:18])[C:15]([C:19]([OH:21])=[O... | 1 |
FC1=C(C=C(C#N)C=C1)CO>ClCCl.P(Br)(Br)Br.C(O)([O-])=O.[Na+]>FC1=C(CBr)C=C(C=C1)C#N | 3 |
[CH:1]1([N:7]2[CH2:12][CH2:11][CH2:10][CH2:9][C:8]2=[O:13])[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.Cl[CH2:15][C:16]1[C:25]2[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=2)[CH:19]=[C:18]([O:26][CH3:27])[CH:17]=1>>[CH:1]1([N:7]2[CH2:12][CH2:11][CH2:10][CH:9]([CH2:15][C:16]3[C:25]4[C:20](=[CH:21][CH:22]=[CH:23][CH:24]=4)[CH:19]=[C:1... | 2 |
ClCC1=NC(=NC=C1)SC.ClC=1C(=C(C#N)C=C(C1)N1C2=C(OCC1)C=C(C=C2)O)OCCCl>N(C)(C)C=O.O.C(=O)([O-])[O-].[Cs+].[Cs+]>ClC=1C(=C(C#N)C=C(C1)N1C2=C(OCC1)C=C(C=C2)OCC2=NC(=NC=C2)SC)OCCCl | 3 |
[NH:1]1[CH:8]=[CH:7][C:5](=[O:6])[NH:4][C:2]1=[O:3].S([O-])([O-])(=O)=O.[NH4+].[NH4+].C[Si](N[Si](C)(C)C)(C)C.[C:25]([O:33][CH2:34][C@@H:35]1[C@@H:39]([O:40][C:41](=[O:48])[C:42]2[CH:47]=[CH:46][CH:45]=[CH:44][CH:43]=2)[C@@:38]([Cl:50])([F:49])[CH:37](OS(C)(=O)=O)[O:36]1)(=[O:32])[C:26]1[CH:31]=[CH:30][CH:29]=[CH:28][C... | 2 |
C1(=CC=CC=C1)/C(/CCCCC(=O)OCC)=N/OCC1=CC=C(C=C1)OCC1=NC(=NO1)C1=CC=CC=C1>>C1(=CC=CC=C1)/C(/CCCCC(=O)O)=N/OCC1=CC=C(C=C1)OCC1=NC(=NO1)C1=CC=CC=C1 | 5 |
FC1=C(C=C(C=C1)CC(C(C)C)N)OCCCOC>>FC1=C(C=C(C=C1)CC(C(C)C)NC=O)OCCCOC | 5 |
FC1=C(C=CC=C1)NC(C(=O)N[C@@H](CC(C)C)C(=O)O)=O.Cl.N[C@@H](C[C@H]1C(NCC1)=O)C(COC1=NC(=NC=C1)C(F)(F)F)=O>>FC1=C(C=CC=C1)N(C(C(=O)N)=O)[C@H](C(N[C@@H](C[C@H]1C(NCC1)=O)C(COC1=NC(=NC=C1)C(F)(F)F)=O)=O)CC(C)C | 5 |
[CH3:1][O:2][C:3]1[S:4][CH:5]=[CH:6][CH:7]=1.[CH2:8](O)[CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH2:17]C.C1(C)C=CC=CC=1.O.C1(C)C=CC(S(O)(=O)=O)=CC=1>O>[CH2:1]([O:2][C:3]1[S:4][CH:5]=[CH:6][CH:7]=1)[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][CH2:16][CH3:17] | 1 |
O[C@@H]1C[C@@H](CCC1)NC1=NC(=NC=C1C(=O)O)SC>N(C)(C)C=O.O.C(C)(=O)OCC.C(C)(C)N(C(C)C)CC.[Cl-].[NH4+].F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>O[C@@H]1C[C@@H](CCC1)NC1=NC(=NC=C1C(=O)N)SC | 3 |
[C:1]([C:4]1[CH:9]=[CH:8][C:7]([N:10]2[CH2:14][C@H:13]([CH2:15][NH:16][C:17](=[O:23])[O:18][C:19]([CH3:22])([CH3:21])[CH3:20])[O:12][C:11]2=[O:24])=[CH:6][C:5]=1[F:25])(=O)[NH2:2].COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:35])=CC=1>O1CCOCC1>[F:25][C:5]1[CH:6]=[C:7]([N:10]2[CH2:14][C@H:13]([CH2:15][NH:16][C:17](=[O:23])... | 2 |
[CH2:1]([O:8][C:9]1[CH:14]=[CH:13][C:12]([OH:15])=[CH:11][CH:10]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.Br[CH2:17][C:18]#[N:19].C([O-])([O-])=O.[K+].[K+]>CC(C)=O>[CH2:1]([O:8][C:9]1[CH:10]=[CH:11][C:12]([O:15][CH2:17][C:18]#[N:19])=[CH:13][CH:14]=1)[C:2]1[CH:3]=[CH:4][CH:5]=[CH:6][CH:7]=1 | 1 |
CI.BrC=1C=C(COC2=C(C=CC=C2)CC(=O)OC(C)(C)C)C=CC1>N(C)(C)C=O.[H-].[Na+]>BrC=1C=C(COC2=C(C=CC=C2)C(C(=O)OC(C)(C)C)C)C=CC1 | 3 |
C(C)(C)C1=C(C=CC=C1)C1=NC=C2N(C(N(C2=N1)CC1=CC=C(C=C1)C=1N(C=C(N1)C(F)(F)F)COC)=N)C>CO[H].Cl>C(C)(C)C1=C(C=CC=C1)C1=NC=C2N(C(N(C2=N1)CC1=CC=C(C=C1)C=1NC=C(N1)C(F)(F)F)=N)C | 3 |
O=C(OCC)CC(=O)OCC.ICCCF>C([O-])([O-])=O.[K+].[K+].CC(=O)C>FCCCC(C(=O)OCC)C(=O)OCC | 3 |
C(C1=CC=CC=C1)(=O)O[C@H]1[C@H](SCC)O[C@@H]([C@H](C1)OC(C1=CC=CC=C1)=O)COC(C1=CC=CC=C1)=O>C(Cl)(Cl)(Cl)[H]>C(C1=CC=CC=C1)O[C@H]1[C@H](SCC)O[C@@H]([C@H](C1)OCC1=CC=CC=C1)COCC1=CC=CC=C1 | 3 |
CS(=O)(=O)Cl.C(C)(C)C1(OCCO1)CCO>ClCCl.CCN(CC)CC>CS(=O)(=O)OCCC1(OCCO1)C(C)C | 3 |
N(N)C(=O)OC(C)(C)C.Cl.BrC1=C(C=CC(=C1)F)N1CC2=NC=C(C=C2C1=O)C(=O)O>N(C)(C)C=O.O.C(C)(C)N(C(C)C)CC>BrC1=C(C=CC(=C1)F)N1CC2=NC=C(C=C2C1=O)C(=O)NNC(=O)OC(C)(C)C | 3 |
BrCC#N.C(C)(C)(C)OC(=O)N[C@H](C(=O)O)CCCCNC(=O)[C@H]1N(CSC1)C(=O)OC(C)(C)C>CC#N.C(C)(C)N(C(C)C)CC>C(C)(C)(C)OC(=O)N[C@@H](CCCCNC(=O)[C@H]1N(CSC1)C(=O)OC(C)(C)C)C(=O)OCC#N | 3 |
C([O:8][C:9]1[CH:17]=[C:16]([CH2:18][C:19]2[C:20]([NH2:26])=[N:21][C:22]([NH2:25])=[N:23][CH:24]=2)[CH:15]=[C:14]2[C:10]=1[CH:11]=[C:12]([CH3:29])[N:13]2[CH2:27][CH3:28])C1C=CC=CC=1>[Pd].CO.O1CCCC1>[NH2:25][C:22]1[N:21]=[C:20]([NH2:26])[C:19]([CH2:18][C:16]2[CH:17]=[C:9]([OH:8])[C:10]3[CH:11]=[C:12]([CH3:29])[N:13]([CH... | 2 |
[CH3:1][O:2][C:3]([C:5]1[C:10]([Cl:11])=[N:9][C:8](Cl)=[CH:7][N:6]=1)=[O:4].C(=O)([O-])[O-].[K+].[K+].[NH:19]1[CH2:24][CH2:23][O:22][CH2:21][CH2:20]1>CN(C)C=O.O>[CH3:1][O:2][C:3]([C:5]1[C:10]([Cl:11])=[N:9][C:8]([N:19]2[CH2:24][CH2:23][O:22][CH2:21][CH2:20]2)=[CH:7][N:6]=1)=[O:4] | 2 |
[CH2:1]([N:8]1[CH2:13][CH:12]=[C:11](/[CH:14]=[CH:15]/[C:16]2[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=2)[CH2:10][CH2:9]1)[C:2]1[CH:7]=CC=[CH:4][CH:3]=1.ClC(O[CH:26]([Cl:28])[CH3:27])=O.[Cl:29]CCl>>[Cl:29][C:4]1[CH:3]=[C:2]([CH:7]=[CH:27][C:26]=1[Cl:28])[CH2:1][N:8]1[CH2:13][CH:12]=[C:11](/[CH:14]=[CH:15]/[C:16]2[CH:21]=[C... | 1 |
C(C)(=O)N1CCC(CC1)OCCOC1=CC=C(C(=O)N)C=C1>O.CCO[H].Cl>N1CCC(CC1)OCCOC1=CC=C(C(=O)N)C=C1 | 3 |
[F:1][C:2]1[C:7]([F:8])=[CH:6][CH:5]=[CH:4][C:3]=1[C:9]1([OH:14])[CH2:13][CH2:12][NH:11][CH2:10]1.C(#N)C.C(=O)([O-])[O-].[K+].[K+].[CH2:24](Br)[CH2:25][CH2:26][CH3:27]>O>[CH2:24]([N:11]1[CH2:12][CH2:13][C:9]([C:3]2[CH:4]=[CH:5][CH:6]=[C:7]([F:8])[C:2]=2[F:1])([OH:14])[CH2:10]1)[CH2:25][CH2:26][CH3:27] | 1 |
[CH2:1]1[C:9]2[C:4](=[CH:5][C:6]([NH:10][CH2:11][C:12]([O:14][CH2:15][CH3:16])=[O:13])=[CH:7][CH:8]=2)[CH2:3][CH2:2]1.C1(N=C=NC2CCCCC2)CCCCC1.[C:32]([NH:42][C@H:43]([C:45](O)=[O:46])[CH3:44])([O:34][CH2:35][C:36]1[CH:41]=[CH:40][CH:39]=[CH:38][CH:37]=1)=[O:33]>C(Cl)Cl>[C:32]([NH:42][C@H:43]([C:45]([N:10]([C:6]1[CH:5]=[... | 1 |
Cl.FC=1C=CC2=C(NC=3SC(=CC3C(=N2)N)C)C1.COCCC[C@@H]1NCCNC1>>FC=1C=CC2=C(NC=3SC(=CC3C(=N2)N2C[C@@H](NCC2)CCCOC)C)C1 | 5 |
C1(=CC=CC=C1)C=O.NC1CCN(CC1)C(=O)OC(C)(C)C>CO[H].C(C)(=O)O.C(#N)[BH3-].[Na+]>C(C)(C)(C)OC(=O)N1CCC(CC1)NCC1=CC=CC=C1 | 3 |
C(C=C)#N.COC1=C(CNC=2C=3N(C=CN2)C(=NC3C3=CC=C(C(=O)OC)C=C3)CC(=O)OC)C=CC(=C1)OC>CC(C)(C)[O-].[K+].C1CCCO1.ClCCl>C(#N)CCC(C(=O)OC)C1=NC(=C2N1C=CN=C2NCC2=C(C=C(C=C2)OC)OC)C2=CC=C(C(=O)OC)C=C2 | 3 |
C(C)(C)(C)OC(=O)NCCCC(=O)O.Cl.NCC1=C2CN(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O>>C(C)(C)(C)OC(NCCCC(NCC1=C2CN(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O)=O)=O | 5 |
[OH:1][C:2]1[CH:19]=[CH:18][C:17]2[C@@H:16]3[C@H:7]([C@H:8]4[C@@:12]([CH2:14][C@@H:15]3[CH2:20][CH2:21][CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH2:27][CH:28]([CH2:34][CH2:35][CH2:36][CH2:37][CH2:38][C:39]([F:45])([F:44])[C:40]([F:43])([F:42])[F:41])[C:29]([O:31]CC)=[O:30])([CH3:13])[C@@H:11]([OH:46])[CH2:10][CH2:9]4)[... | 1 |
CC1=CC=C(C=N1)CCC(=O)OCC>>CC1=CC=C(C=N1)CCCO | 5 |
[Br:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]([CH3:10])[CH3:9])=[CH:4][C:3]=1[CH2:11][OH:12].[H-].[Na+].[CH2:15](Br)[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1>C1COCC1>[CH2:15]([O:12][CH2:11][C:3]1[CH:4]=[C:5]([CH:6]=[CH:7][C:2]=1[Br:1])[N:8]([CH3:9])[CH3:10])[C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1 | 2 |
CC1(CC(CC(C1)(C)C)=O)C.OC1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)CCC(=O)OC>>OC1=CC=C(C=C1)C(C1=CC=C(C=C1)CCC(=O)OC)=C1CC(CC(C1)(C)C)(C)C | 5 |
[F:1][C:2]([F:15])([F:14])[C:3]1[CH:4]=[C:5]2[C:10](=[O:11])[O:9][C:7](=O)[C:6]2=[CH:12][CH:13]=1.[CH2:16]([NH2:20])[CH:17]([CH3:19])[CH3:18].C1(C)C=CC(S(O)(=O)=O)=CC=1>C1(C)C=CC=CC=1>[F:14][C:2]([F:1])([F:15])[C:3]1[CH:4]=[C:5]2[C:10](=[O:11])[N:20]([CH2:16][CH:17]([CH3:19])[CH3:18])[C:7](=[O:9])[C:6]2=[CH:12][CH:13]=... | 1 |
OC=1C(=C2COC(C2=CC1)=O)C>ClCCl.CCN(CC)CC.FC(S(=O)(=O)OS(=O)(=O)C(F)(F)F)(F)F>CC1=C2COC(C2=CC=C1OS(=O)(=O)C(F)(F)F)=O | 3 |
COC1=CC=C(C=C1)S(=O)(=O)Cl.COC1=CC=C(N)C=C1>>COC1=CC=C(C=C1)NS(=O)(=O)C1=CC=C(C=C1)OC | 5 |
FC(F)(F)S(O[C:7]1[CH:12]=[CH:11][C:10]([N:13]2[CH:18]=[C:17]([O:19][CH3:20])[C:16](=[O:21])[C:15]([C:22]3[N:26]([C:27]4[CH:32]=[CH:31][CH:30]=[CH:29][CH:28]=4)[N:25]=[CH:24][CH:23]=3)=[N:14]2)=[C:9]([F:33])[CH:8]=1)(=O)=O.[F:36][CH:37]([F:52])[N:38]1[CH:42]=[C:41](B2OC(C)(C)C(C)(C)O2)[CH:40]=[N:39]1.C([O-])([O-])=O.[Na... | 1 |
[C:1]([C:3]1[CH:4]=[C:5]([OH:9])[CH:6]=[CH:7][CH:8]=1)#[N:2].N1C=CN=C1.[CH3:15][C:16]([Si:19](Cl)([CH3:21])[CH3:20])([CH3:18])[CH3:17]>CN(C)C=O>[CH3:15][C:16]([Si:19]([CH3:21])([CH3:20])[O:9][C:5]1[CH:4]=[C:3]([CH:8]=[CH:7][CH:6]=1)[C:1]#[N:2])([CH3:18])[CH3:17] | 1 |
FC(S(=O)(=O)N(S(=O)(=O)C(F)(F)F)C1=NC=CC=C1)(F)F.C(C)(C)OC1CCC(CC1)=O>>FC(S(=O)(=O)OC1=CCC(CC1)OC(C)C)(F)F | 5 |
Br[C:2]1[CH:7]=[CH:6][C:5]([F:8])=[C:4]([O:9][CH3:10])[CH:3]=1.[C:11]([C:14]1[CH:19]=[CH:18][C:17](B(O)O)=[CH:16][CH:15]=1)([OH:13])=[O:12]>>[C:11]([C:14]1[CH:19]=[CH:18][C:17]([C:2]2[CH:7]=[CH:6][C:5]([F:8])=[C:4]([O:9][CH3:10])[CH:3]=2)=[CH:16][CH:15]=1)([OH:13])=[O:12] | 2 |
[N+:1]([C:4]1[CH:9]=[CH:8][CH:7]=[C:6]([C:10]2[CH:15]=[CH:14][N:13]=[CH:12][CH:11]=2)[C:5]=1[C:16]1[CH:21]=[CH:20][C:19]([O:22][CH2:23][C:24]2[CH:33]=[CH:32][C:31]3[C:26](=[CH:27][CH:28]=[CH:29][CH:30]=3)[N:25]=2)=[CH:18][CH:17]=1)([O-])=O.Cl[Sn]Cl.[OH-].[Na+]>CCOC(C)=O.O>[N:13]1[CH:12]=[CH:11][C:10]([C:6]2[C:5]([C:16]... | 2 |
Cl.[NH2:2][CH2:3][C:4]1([C:23]2C=CC=CC=2)[CH2:8][CH2:7][N:6]([CH2:9][C@@H:10]([C:12]2[CH:21]=[CH:20][C:15]3[C:16](=[O:19])[O:17][CH2:18][C:14]=3[C:13]=2[CH3:22])[OH:11])[CH2:5]1.Cl[C:30]1[N:35]=[CH:34][C:33]([C:36]#[N:37])=[CH:32][CH:31]=1>>[OH:11][C@H:10]([C:12]1[C:13]([CH3:22])=[C:14]2[C:15](=[CH:20][CH:21]=1)[C:16](... | 1 |
[CH3:1][C:2]1[CH:3]=[N:4][C:5]([CH2:11][S+:12]([O-:24])[C:13]2[NH:14][C:15]3[CH:16]=[CH:17][C:18]([O:22][CH3:23])=[CH:19][C:20]=3[N:21]=2)=[C:6]([CH3:10])[C:7]=1[O:8][CH3:9].[C:25]([NH2:29])([CH3:28])([CH3:27])[CH3:26]>COC(C)(C)C>[C:25]([NH3+:29])([CH3:28])([CH3:27])[CH3:26].[CH3:23][O:22][C:18]1[CH:17]=[CH:16][C:15]2[... | 1 |
[C:1]([N:4]1[CH2:9][CH2:8][CH:7]([NH:10][C:11](=[O:20])[C:12]2[CH:17]=[C:16]([F:18])[CH:15]=[N:14][C:13]=2Cl)[CH2:6][CH2:5]1)(=[O:3])[CH3:2].[CH3:21][S:22][C:23]1[CH:24]=[C:25](O)[CH:26]=[CH:27][C:28]=1[Cl:29].C(=O)([O-])[O-:32].[Cs+].[Cs+]>CN(C)C=O>[C:1]([N:4]1[CH2:9][CH2:8][CH:7]([NH:10][C:11](=[O:20])[C:12]2[CH:17]=... | 2 |
[C:1]1([OH:7])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.S(=O)(=O)(O)O.[CH:13]1[C:18]([OH:19])=[CH:17][CH:16]=[C:15]([S:20]([OH:23])(=[O:22])=[O:21])[CH:14]=1>>[CH:6]1[C:1]([OH:7])=[CH:2][CH:3]=[C:4]([S:20]([C:15]2[CH:16]=[CH:17][C:18]([OH:19])=[CH:13][CH:14]=2)(=[O:22])=[O:21])[CH:5]=1.[CH:5]1[CH:6]=[C:1]([OH:7])[C:2]([S:20](... | 1 |
O1C(CCCC1)N1N=CC(=C1)C1=CC=C(C(=O)OC)C=C1>O.CO[H].[OH-].[Na+]>O1C(CCCC1)N1N=CC(=C1)C1=CC=C(C(=O)O)C=C1 | 3 |
C(C)(C)SC=1C=C(C=CC1C(=O)OC)C1=CC=C(C=C1)CC(C)(NC(C(F)(F)F)=O)C>CCO[H].[OH-].[Na+]>NC(CC1=CC=C(C=C1)C1=CC(=C(C=C1)C(=O)OCC)SC(C)C)(C)C | 3 |
CNC(CCCN1C(=NC=2C=NC=3C=CC=CC3C21)CCC)=O>C(Cl)(Cl)(Cl)[H].N.ClC=1C=C(C(=O)OO)C=CC1.C1(=CC=C(C=C1)S(=O)(=O)Cl)C>NC1=NC=2C=CC=CC2C2=C1N=C(N2CCCC(=O)NC)CCC | 3 |
C([Sn](CCCC)(CCCC)[C:6]([O:8][CH2:9][CH3:10])=[CH2:7])CCC.Br[C:20]1[S:24][C:23]([C:25]2[S:26][C:27](Br)=[CH:28][N:29]=2)=[N:22][CH:21]=1.[F-].[K+]>CN(C)C=O.CCOCC.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1)[P](C1C=CC=CC=1)(C1C=CC=CC=1)C1C=CC=CC=1>[CH2:9]([O:8][C:6]([C:20]1[S:24][C:23]([C:25]2[S:26][C:27]([C:6](... | 1 |
ClC=1C(=C(C=CC1)CN)F.C(C)(C)(C)OC(=O)N1[C@@H](C[C@@H](C1)C#N)C(=O)O>N(C)(C)C=O.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>C(C)(C)(C)OC(=O)N1[C@@H](C[C@@H](C1)C#N)C(NCC1=C(C(=CC=C1)Cl)F)=O | 3 |
Cl.[F:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[N:13]=[C:12]([C@H:14]3[CH2:19][CH2:18][CH2:17][NH:16][CH2:15]3)[O:11][N:10]=2)=[CH:5][CH:4]=1.[F:20][C:21]1[CH:22]=[C:23]2[C:27](=[CH:28][CH:29]=1)[CH:26]([C:30](O)=[O:31])[CH2:25][CH2:24]2.C1C=CC2N(O)N=NC=2C=1.CCN=C=NCCCN(C)C.Cl.C(N(CC)CC)C>ClCCl>[F:20][C:21]1[CH:22]=[C:23]2[C:2... | 2 |
C(O)(O)=O.C1(=CC=CC=C1)NC(=N)N.C(C#CCCC)(=O)C1=CN(C2=NC=CC=C21)C(=O)OC(C)(C)C>>C1(=CC=CC=C1)NC1=NC(=CC(=N1)C1=CNC2=NC=CC=C21)CCC | 5 |
NC1=CC=CC=C1.C(CC(C)C)=O>O.[Pd].C(C)(C)O.C(=O)[O-].[NH4+]>CC(CCNC1=CC=CC=C1)C | 3 |
C(=O)(OC(C)(C)C)OC(=O)OC(C)(C)C.IC1=NNC2=CC(=CC=C12)[C@@H]1C[C@@]12C(N(C1=CC=C(C=C21)OC)C)=O>ClCCl.CCN(CC)CC>IC1=NN(C2=CC(=CC=C12)[C@@H]1C[C@@]12C(N(C1=CC=C(C=C21)OC)C)=O)C(=O)OC(C)(C)C | 3 |
O(C1=CC=CC=C1)C1=CC=C(C=C1)O.COC(C1=C(N=CC(=C1)I)Cl)=O>>COC(C1=C(N=CC(=C1)I)OC1=CC=C(C=C1)OC1=CC=CC=C1)=O | 5 |
[H-].[Na+].[Br:3][C:4]1[CH:5]=[N:6][NH:7][CH:8]=1.Br[CH2:10][CH2:11][F:12]>CN(C=O)C>[Br:3][C:4]1[CH:5]=[N:6][N:7]([CH2:10][CH2:11][F:12])[CH:8]=1 | 1 |
[Cl:1][C:2]1[C:3]([NH:12][S:13]([C:16]2[CH:25]=[CH:24][C:19]([C:20]([O:22][CH3:23])=[O:21])=[CH:18][CH:17]=2)(=[O:15])=[O:14])=[N:4][CH:5]=[C:6]([C:8]([F:11])([F:10])[F:9])[CH:7]=1.Br[CH2:27][C:28]1[CH:33]=[CH:32][CH:31]=[CH:30][C:29]=1[F:34]>>[Cl:1][C:2]1[C:3]([N:12]([CH2:27][C:28]2[CH:33]=[CH:32][CH:31]=[CH:30][C:29]... | 2 |
[CH:1](=[O:12])[C:2]1[CH:11]=[CH:10][C:7]([O:8][CH3:9])=[C:4]([O:5][CH3:6])[CH:3]=1.[Br:13]Br>C(O)(=O)C>[Br:13][C:11]1[CH:10]=[C:7]([O:8][CH3:9])[C:4]([O:5][CH3:6])=[CH:3][C:2]=1[CH:1]=[O:12] | 2 |
C(C)(C)OB(OC(C)C)OC(C)C.BrC=1C(=C2CCCOC2=C(C1)C(F)(F)F)C>C1CCCO1.C(CCC)[Li]>CC1=C2CCCOC2=C(C=C1B(O)O)C(F)(F)F | 3 |
BrC1=CC(=C(C(=O)N)C=C1)C>>CC1=C(C(=O)N)C=CC(=C1)B1OC(C(O1)(C)C)(C)C | 5 |
ClCC(CC(=O)OC)=O.Cl.C(N)(=N)C1=NC=CC=C1>>ClCC1=CC(=NC(=N1)C1=NC=CC(=C1)Cl)O | 5 |
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