smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
[CH3:1][N:2]([CH3:6])[C:3]([Cl:5])=[O:4].[Cl:7][C:8]1[CH:31]=[CH:30][C:11]([NH:12][C:13]2[C:22]3[C:17](=[CH:18][C:19]([O:25][CH2:26]CNC)=[C:20]([O:23][CH3:24])[CH:21]=3)[N:16]=[CH:15][N:14]=2)=[C:10]([F:32])[CH:9]=1.[CH2:33]([N:35](CC)[CH2:36]C)C>C(Cl)Cl>[ClH:5].[Cl:7][C:8]1[CH:31]=[CH:30][C:11]([NH:12][C:13]2[C:22]3[C... | 1 |
C(CC=C)O.BrC1=CC=2N(C(=C1)Cl)N=CC2>O.C1CCCO1.C(CCC)[Li]>BrC1=CC=2N(C(=C1)OCCC=C)N=CC2 | 3 |
C(CC)NCCC.COC=1C=C2C=C(NC2=CC1)C(=O)O>N(C)(C)C=O.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>C(CC)N(C(=O)C=1NC2=CC=C(C=C2C1)OC)CCC | 3 |
BrC=1C=CC(=C(C1)C(O)C=1C=C2CCCN(C2=CC1)CC1=CC=C(C=C1)OC)Cl>ClCCl.B(F)(F)F.CCOCC.C(C)[SiH](CC)CC>BrC=1C=CC(=C(CC=2C=C3CCCN(C3=CC2)CC2=CC=C(C=C2)OC)C1)Cl | 3 |
COC(=O)C=1C(=NC=NC1Cl)Cl.FC=1C=C(C#N)C=CC1O>C1CCCO1.CCN(CC)CC>ClC1=NC=NC(=C1C(=O)OC)OC1=C(C=C(C=C1)C#N)F | 3 |
NCCC[C@H](C(=O)O)CC=1N=CN2C1CCC1=CC=CC=C21.C1(CCCCC1)C(=O)OC(C)OC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]>>C1(CCCCC1)C(=O)OC(C)OC(=O)NCCC[C@H](C(=O)O)CC=1N=CN2C1CCC1=CC=CC=C21 | 5 |
FC(C1=C(C(=O)Cl)C=CC=C1)(F)F.[Ag]C#N.ClC=1C(=NN(C1)C1=C(C=CC=C1)Cl)N>C1(=CC=CC=C1)C.CCN(CC)CC>ClC=1C(=NN(C1)C1=C(C=CC=C1)Cl)NC(C1=C(C=CC=C1)C(F)(F)F)=O | 3 |
[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[C:5]([N:9]2[C:14](=[O:15])[CH:13]=[C:12]([C:16]([F:19])([F:18])[F:17])[N:11]([CH3:20])[C:10]2=[O:21])=[CH:4][C:3]=1[SH:22].C(=O)([O-])[O-].[K+].[K+].Cl[C:30]1[N:35]=[C:34]([O:36][CH:37]([C:39]([O:41][CH3:42])=[O:40])[CH3:38])[CH:33]=[CH:32][N:31]=1>C(#N)C>[Cl:1][C:2]1[CH:7]=[C:6]([F:8])[... | 1 |
ClC=1C2=C(N=CN1)C=CS2.C(C1=CC=CC=C1)OCN1C(N(C(=C(C1=O)C)C1=C(C=C(C=C1)O)C)C)=O>N(C)(C)C=O.C(=O)([O-])[O-].[Cs+].[Cs+]>C(C1=CC=CC=C1)OCN1C(N(C(=C(C1=O)C)C1=C(C=C(C=C1)OC=1C2=C(N=CN1)C=CS2)C)C)=O | 3 |
FC=1C=C(CC2N(CCC(C2)C(=O)OC)C(=O)OC)C=C(C1)F>CC#N.O.CCN(CC)CC.O(C(C)(C)C)C.[Br-].[Li+]>FC=1C=C(CC2N(CCC(C2)C(=O)O)C(=O)OC)C=C(C1)F | 3 |
[N+:1]([C:4]1[C:13]([S:14][CH3:15])=[CH:12][CH:11]=[C:10]2[C:5]=1[CH:6]=[N:7][N:8]=[CH:9]2)([O-])=O.[Sn](Cl)Cl.Cl>>[NH2:1][C:4]1[C:13]([S:14][CH3:15])=[CH:12][CH:11]=[C:10]2[C:5]=1[CH:6]=[N:7][N:8]=[CH:9]2 | 1 |
[N+:1]([C:4]1[CH:9]=[CH:8][C:7]([CH2:10][C:11]([OH:13])=O)=[CH:6][CH:5]=1)([O-:3])=[O:2].O.OC1C2N=NNC=2C=CC=1.Cl.[CH2:26]([O:28][C:29](=[O:49])[CH:30]([NH:42][C:43]([O:45][CH2:46][CH:47]=[CH2:48])=[O:44])[CH2:31][C:32]1[O:36][N:35]=[C:34]([CH:37]2[CH2:41][CH2:40][CH2:39][NH:38]2)[CH:33]=1)[CH3:27].C(N(CC)CC)C>CN(C)C=O.... | 1 |
[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][C:8]([S:12]([NH:15][C@@H:16]3[CH2:21][CH2:20][C@H:19]([C:22]([O:24]C(C)(C)C)=[O:23])[CH2:18][CH2:17]3)(=[O:14])=[O:13])=[CH:9][CH:10]=2)[C:5]([NH:29][C:30]([NH2:32])=[NH:31])=[N:4][CH:3]=1.Cl>CCOC(C)=O>[ClH:1].[Cl:1][C:2]1[C:11]2[C:6](=[CH:7][C:8]([S:12]([NH:15][C@@H:16]3[CH2:21][CH2:20... | 1 |
CC1=CC(=CC(=N1)N1CCC2(CC1)[C@@H](C1=CC=CC=C1C2)NC(OC(C)(C)C)=O)C=2SC=CN2>Cl.C(C)(=O)OCC>CC1=CC(=CC(=N1)N1CCC2(CC1)[C@@H](C1=CC=CC=C1C2)N)C=2SC=CN2 | 3 |
C(C1CO1)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OCC1CO1>>OC(C(C)O)OC1=CC=C(C=C1)C(C)(C)C1=CC=C(C=C1)OC(C(C)O)O | 5 |
C(C=C)(=O)Cl.FC1(CCNCC1)C(=O)N([C@@H](C(C)C)C(=O)O)C>O.ClCCl.C(O)([O-])=O.[Na+]>C(C=C)(=O)N1CCC(CC1)(C(=O)N([C@@H](C(C)C)C(=O)O)C)F | 3 |
BrC(C(=O)OCC)(F)F.N1(N=NC2=C1C=CC=C2)CNC2CCCCC2>C1CCCO1.[Zn].Cl[Si](C)(C)C>C1(CCCCC1)NCC(C(=O)OCC)(F)F | 3 |
Cl[CH2:2][CH2:3][CH2:4][Br:5].[C:6]([OH:11])(=[O:10])[C:7]([CH3:9])=[CH2:8].O(C)[Na].C(OCCCCl)(=O)C(C)=C>CO.O.CN(C=O)C>[C:6]([O:11][CH2:2][CH2:3][CH2:4][Br:5])(=[O:10])[C:7]([CH3:9])=[CH2:8] | 2 |
F[C:2]1[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=1[CH:4]=[O:5].[CH:10]1([S:16]([O-:18])=[O:17])[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11]1.[Na+]>CN(C)C=O.C(OCC)C>[CH:10]1([S:16]([C:2]2[CH:9]=[CH:8][CH:7]=[CH:6][C:3]=2[CH:4]=[O:5])(=[O:18])=[O:17])[CH2:15][CH2:14][CH2:13][CH2:12][CH2:11]1 | 2 |
ClC1=NC(=CC=N1)C#N.FC(C(=O)O)(F)F.C1NC[C@H]2[C@@H]1CC(C2)C(=O)C2C[C@@H]1[C@@H](CNC1)C2>N(C)(C)C=O.C([O-])([O-])=O.[K+].[K+]>FC1=C(C=C(C=C1)F)C1CC=NN1C(=O)C1C[C@@H]2[C@@H](CN(C2)C2=NC=CC(=N2)C#N)C1 | 3 |
N[C@H](C(=O)N[C@H](C(=O)OC)C[C@H]1C(NCC1)=O)CC1CC1.ClC=1C=C(C=C2C=C(NC12)C(=O)O)OC>N(C)(C)C=O.O.C1(=CC=NC=C1)N(C)C.ClCCl.CCN=C=NCCCN(C)C>ClC=1C=C(C=C2C=C(NC12)C(=O)N[C@H](C(=O)N[C@H](C(=O)OC)C[C@H]1C(NCC1)=O)CC1CC1)OC | 3 |
[NH:1]1[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]1.[C:7]([C:11]1[N:16]=[C:15](Cl)[CH:14]=[C:13]([CH:18]2[CH2:21][CH2:20][CH2:19]2)[N:12]=1)([CH3:10])([CH3:9])[CH3:8]>C(O)C>[C:7]([C:11]1[N:16]=[C:15]([N:1]2[CH2:6][CH2:5][NH:4][CH2:3][CH2:2]2)[CH:14]=[C:13]([CH:18]2[CH2:21][CH2:20][CH2:19]2)[N:12]=1)([CH3:10])([CH3:8])[CH3:9] | 1 |
C(#N)CCCNC(=O)C1=NN(C=C1NC(=O)C1=NC=CC=C1)C1OCCCC1>CCO[H].O.C1(=CC=C(C=C1)S(=O)(=O)O)C>C(#N)CCCNC(=O)C1=NNC=C1NC(=O)C1=NC=CC=C1 | 3 |
C(C1=CC=CC=C1)(=O)NC=1SC(=CN1)C1=C(N2C(C(C2SC1)NC(CC=1SC=CC1)=O)=O)C(=O)OC(C1=CC=CC=C1)C1=CC=CC=C1>C(=O)O>C(C1=CC=CC=C1)(=O)NC=1SC(=CN1)C1=C(N2C(C(C2SC1)NC(CC=1SC=CC1)=O)=O)C(=O)O | 3 |
ClC=1C=CC(=NC1)NC(=O)C1=C(C(=CC=C1)O)NC(=O)C1=CC=C(C=C1)C=1C(N(C=CC1)CCN1CCC(CC1)C(=O)OCC)=O>C1CCCO1.CCO[H].[OH-].[Na+]>ClC=1C=CC(=NC1)NC(=O)C1=C(C(=CC=C1)O)NC(=O)C1=CC=C(C=C1)C=1C(N(C=CC1)CCN1CCC(CC1)C(=O)O)=O | 3 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]2[N:6]([CH:8]=[C:9]([C:11]([OH:13])=O)[N:10]=2)[CH:7]=1.CCN(C(C)C)C(C)C.CN(C(ON1N=NC2C=CC=NC1=2)=[N+](C)C)C.F[P-](F)(F)(F)(F)F.Cl.[NH2:48][C@@H:49]1[CH2:54][CH2:53][C@H:52]([N:55]2[C:60](=[O:61])[C:59]3[CH:62]=[C:63]([F:66])[CH:64]=[N:65][C:58]=3[N:57]([C:67]3[CH:68]=[C:69]([C:73]4[CH:78]=[... | 2 |
C(CC1=CC=CC=C1)C1=CC=C(C(=O)O)C=C1.NCC=1C(NC(=CC1C)C)=O>>OC1=NC(=CC(=C1CNC(C1=CC=C(C=C1)CCC1=CC=CC=C1)=O)C)C | 5 |
ClC=1C=C2C=NN(C2=C(C1)C1=NC=NC(=C1)OC)C>O.C(C)(=O)OCC.C(C)(=O)O.Br>ClC=1C=C2C=NN(C2=C(C1)C1=CC(=NC=N1)O)C | 3 |
[CH3:1][O:2][C:3]1[CH:12]=[C:11]2[C:6]([CH:7]=[C:8]([C:18]([OH:20])=O)[C:9]([C:13]3[CH:17]=[CH:16][S:15][CH:14]=3)=[N:10]2)=[CH:5][CH:4]=1.C[NH3+].F[P-](F)(F)(F)(F)F.N1(OC(N(C)C)=[N+](C)C)C2N=CC=CC=2N=N1.F[P-](F)(F)(F)(F)F.CN(C=O)C.[F:59][C:60]([F:70])([F:69])[C:61]1[CH:66]=[CH:65][C:64]([CH2:67][NH2:68])=[CH:63][CH:62... | 2 |
C(CO)(=O)O.C(CCCCCNCC(CCCCCCCCC)O)NCC(CCCCCCCCC)O>CO[H]>C(COCC(=O)O)(=O)O.C(CCCCCNCC(CCCCCCCCC)O)NCC(CCCCCCCCC)O | 3 |
ClC1=NC=CC=N1.COC1=CC=C(CN)C=C1>CCN(CC)CC.CCO[H]>COC1=CC=C(CNC2=NC=CC=N2)C=C1 | 3 |
C1(=CC=C(C=C1)C=CC(=O)Cl)C>>C1(=CC=C(C=C1)C=CC(=O)N=[N+]=[N-])C | 5 |
[F:1][C:2]1[CH:11]=[CH:10][C:9](OC)=[C:8]2[C:3]=1[CH2:4][CH2:5][CH:6]([NH2:14])[CH2:7]2.NC1[CH2:25][C:24]2[C:23](C(N)=O)=[CH:22][CH:21]=[C:20](F)[C:19]=2CC1.FC1C=CC(OC)=C2C=1CCC(=O)C2.C(NC1CCC2C(=C(OC)C=CC=2F)C1)C1C=CC=CC=1.[O-]S(C(F)(F)F)(=O)=O.[C]=O.C1C=CC(P(C2C=CC=CC=2)CCCP(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.C[O:105][C:1... | 2 |
C(C=C)C(C#N)(CC=C)CC=C>C(C)OCC.[H-].[Al+3].[Li+].[H-].[H-].[H-]>C(C=C)C(CN)(CC=C)CC=C | 3 |
OC(C(C1=CC=CC=C1)C1=CC=CC=C1)C1N(CCCC1)C(=O)OC(C)(C)C>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O.[O-]S(=O)[O-].[Na+].[Na+]>C1(=CC=CC=C1)C(C(=O)C1N(CCCC1)C(=O)OC(C)(C)C)C1=CC=CC=C1 | 3 |
[C:1]1([C:7]([NH:20][CH:21]2[CH:24]([S:25][CH2:26][C:27]#[C:28][C:29]3[CH:34]=[CH:33][CH:32]=[CH:31][CH:30]=3)[NH:23][C:22]2=[O:35])([C:14]2[CH:19]=[CH:18][CH:17]=[CH:16][CH:15]=2)[C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:36]([O:40][CH3:41])(=[O:39])[CH:37]=[O:38].O>C1C=CC=CC=1>... | 1 |
C(C)(C)(C)C=1C=C(C=O)C=C(C1O)C(C)(C)C>C(=O)[O-].[NH4+].C(=O)N>C(=O)NCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C | 3 |
BrC=1C(=C(C=CC1)C1=CC=C(C=C1)OCC(OCC)OCC)C>N(C)(C)C=O.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.C(C)(=O)[O-].[K+].ClCCl.[Pd](Cl)Cl.C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2].C1(=CC=CC=C1)P(C1=CC=CC=C1)[C-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2]>C(C)OC(COC1=CC=C(C=C1)C1=C(C(=CC=C1)B1OC(C(O1)(C)C)(C)C)C)OCC | 3 |
C1(=CC=CC=C1)S(=O)(=O)O.NC(C(CCC(=O)OC(C)(C)C)N1C(C2=CC=CC(=C2C1=O)NC1=C(C=C2CCC(N(C2=C1)C)=O)C=1C=NN(C1)C1CC1)=O)=O>CC#N>C1(CC1)N1N=CC(=C1)C=1C=C2CCC(N(C2=CC1NC1=C2C(N(C(C2=CC=C1)=O)C1C(NC(CC1)=O)=O)=O)C)=O | 3 |
I[C:2]1[CH:7]=[CH:6][C:5]([O:8][CH3:9])=[CH:4][C:3]=1[N+:10]([O-])=O.[C:13]1([NH:19][C:20](=O)[CH3:21])[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1>>[CH3:9][O:8][C:5]1[CH:6]=[CH:7][C:2]2[N:19]([C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)[C:20]([CH3:21])=[N:10][C:3]=2[CH:4]=1 | 1 |
[F:1][C:2]1[CH:3]=[C:4]([CH2:9][C:10]([NH:12][C@H:13]([C:15]([OH:17])=O)[CH3:14])=[O:11])[CH:5]=[C:6]([F:8])[CH:7]=1.[NH2:18][CH:19]([C:24]1[NH:28][N:27]=[N:26][N:25]=1)[C:20]([O:22][CH3:23])=[O:21].N1C(CC(OCC)=O)=NN=N1>>[F:8][C:6]1[CH:5]=[C:4]([CH2:9][C:10]([NH:12][C@H:13]([C:15]([NH:18][CH:19]([C:24]2[NH:28][N:27]=[N... | 1 |
[F:1][C:2]1[CH:3]=[C:4]([NH:9]C(=O)OC(C)(C)C)[CH:5]=[CH:6][C:7]=1[OH:8].[F:17][C:18]1[CH:23]=[CH:22][CH:21]=[C:20]([C:24]#[N:25])[C:19]=1F>>[F:1][C:2]1[CH:3]=[C:4]([NH2:9])[CH:5]=[CH:6][C:7]=1[O:8][C:19]1[C:20]([C:24]#[N:25])=[CH:21][CH:22]=[CH:23][C:18]=1[F:17] | 1 |
ClC1=NC=CC2=C(C=CC=C12)C1=CSC=C1.N1=CN=CC(=C1)C=1C=C(C=CC1)N>ClCCl.C([O-])([O-])=O.[K+].[K+]>N1=CN=CC(=C1)C=1C=C(C=CC1)NC1=NC=CC2=C(C=CC=C12)C1=CSC=C1 | 3 |
Cl[CH2:2][Si:3]([C:6]1[CH:11]=[CH:10][C:9]([Cl:12])=[CH:8][CH:7]=1)([CH3:5])[CH3:4].[Na].[NH:14]1[CH:18]=[N:17][CH:16]=[N:15]1>CN(C)C=O.O>[Cl:12][C:9]1[CH:10]=[CH:11][C:6]([Si:3]([CH3:5])([CH3:4])[CH2:2][N:14]2[CH:18]=[N:17][CH:16]=[N:15]2)=[CH:7][CH:8]=1 | 1 |
[Cl-].[Cl-].[Cl-].[Al+3].[F:5][C:6]1[C:7](C)=[C:8]([CH:27]=[CH:28][C:29]=1[F:30])[CH2:9][N:10](S(C1C=CC(C)=CC=1)(=O)=O)[CH2:11][CH:12](OC)OC.Cl[CH2:33]Cl>>[F:30][C:29]1[C:28]([CH3:33])=[C:27]2[C:8](=[CH:7][C:6]=1[F:5])[CH:9]=[N:10][CH:11]=[CH:12]2 | 1 |
C(C1=CC=CC=C1)Br.C1=CC(=CC=C1O)O>C([O-])([O-])=O.[K+].[K+].CC(=O)C>C(C1=CC=CC=C1)OC1=CC=C(C=C1)O | 3 |
ClC=1N=NC(=CC1C)Cl>>ClC=1N=NC(=CC1C)C=C | 5 |
CN(C1=CC=C(C#N)C=C1)C>O>CN(C1=CC=C(C(=O)N)C=C1)C | 3 |
FC=1C=C(C=O)C=CC1.FC(C(=O)O)(F)F.FC1=C(C(=CC(=C1C)N[C@@H]1CNCC1)F)S(=O)(=O)NC=1N=CSC1>N(C)(C)C=O.ClCCl.[OH-].[Na+].C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>FC1=C(C(=CC(=C1C)N[C@@H]1CN(CC1)CC1=CC(=CC=C1)F)F)S(=O)(=O)NC=1N=CSC1 | 3 |
Cl[C:2]1[CH:3]=[C:4]([C:14]([NH:16][CH2:17][C:18]2[C:19](=[O:26])[NH:20][C:21]([CH3:25])=[CH:22][C:23]=2[CH3:24])=[O:15])[C:5]2[CH:10]=[N:9][N:8]([CH:11]([CH3:13])[CH3:12])[C:6]=2[N:7]=1.CC1(C)C(C)(C)OB([C:35]2[CH:43]=[C:42]3[C:38]([CH:39]=[N:40][NH:41]3)=[CH:37][CH:36]=2)O1.C(=O)([O-])[O-].[Na+].[Na+]>Cl[Pd](Cl)([P](C... | 1 |
C(C)(C)(C)OC(=O)N1CC2(C1)CN(CC2)C2=CC=C1C(=[N+]2[O-])C(=CO1)C>CC#N.O.[OH-].[Na+].C(C)(C)N(C(C)C)CC.P(=O)(Cl)(Cl)Cl>ClC1=C2C(=NC(=C1)N1CC3(CN(C3)C(=O)OC(C)(C)C)CC1)C(=CO2)C | 3 |
[CH2:1]([OH:6])[C:2]([F:5])([F:4])[F:3].[H-].[Na+].[Na+].[I-].Cl[CH2:12][C:13](=[O:20])[CH2:14][C:15]([O:17][CH2:18][CH3:19])=[O:16]>C1COCC1.[Br-].C([N+](CCCC)(CCCC)CCCC)CCC>[F:3][C:2]([F:5])([F:4])[CH2:1][O:6][CH2:12][C:13](=[O:20])[CH2:14][C:15]([O:17][CH2:18][CH3:19])=[O:16] | 1 |
[F:1][C:2]1[CH:7]=[CH:6][C:5]([S:8](Cl)(=[O:10])=[O:9])=[CH:4][CH:3]=1.[NH2:12][CH2:13][CH2:14][C:15]1[CH:16]=[C:17]2[C:21](=[CH:22][CH:23]=1)[N:20]([CH2:24][CH2:25][C:26]([O:28][CH3:29])=[O:27])[CH:19]=[C:18]2[CH2:30][C:31]1[CH:32]=[N:33][CH:34]=[CH:35][CH:36]=1.C(N(CC)CC)C>ClCCl>[F:1][C:2]1[CH:7]=[CH:6][C:5]([S:8]([N... | 1 |
[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([N+:13]([O-])=O)=[C:6]([C:8]2[NH:12][N:11]=[CH:10][CH:9]=2)[CH:7]=1.[O-]S(S([O-])=O)=O.[Na+].[Na+].CO>O>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([NH2:13])=[C:6]([C:8]2[NH:12][N:11]=[CH:10][CH:9]=2)[CH:7]=1 | 2 |
[Cl:1][C:2]1[CH:3]=[C:4]([CH2:11][CH2:12][C:13]#[N:14])[CH:5]=[C:6]([CH2:9][OH:10])[C:7]=1[Cl:8].C(=O)(O)[O-].[Na+]>ClCCl>[Cl:1][C:2]1[CH:3]=[C:4]([CH2:11][CH2:12][C:13]#[N:14])[CH:5]=[C:6]([CH:9]=[O:10])[C:7]=1[Cl:8] | 2 |
NC1=C(C(=NN1C=1C=CC(=C(C#N)C1)F)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)Cl.N=1NC(NC1)=O>>NC1=C(C(=NN1C=1C=CC(=C(C#N)C1)N1N=CNC1=O)C(F)(F)F)C1=CC(=CC(=C1)C(F)(F)F)Cl | 5 |
Cl[C:2]1[CH:7]=[CH:6][C:5]([C:8]([F:11])([F:10])[F:9])=[CH:4][C:3]=1[N+:12]([O-:14])=[O:13].[NH2:15][CH2:16][CH2:17][OH:18]>C(O)CCC>[N+:12]([C:3]1[CH:4]=[C:5]([C:8]([F:11])([F:10])[F:9])[CH:6]=[CH:7][C:2]=1[NH:15][CH2:16][CH2:17][OH:18])([O-:14])=[O:13] | 1 |
FC=1C=C(C=O)C=C(C1F)F>C1CCCO1.C[Si](C)(C)C#N.[Zn+2].[I-].[I-]>NC(C#N)C1=CC(=C(C(=C1)F)F)F | 3 |
BrC1=C(C=C(C(=O)O)C=C1)F.CON(C(C(C)C)=O)C>C1CCCO1.C(CCC)[Li].OC(=O)CC(O)(CC(O)=O)C(O)=O.CC1(NC(CCC1)(C)C)C>BrC1=C(C(=C(C(=O)O)C=C1)C(C(C)C)=O)F | 3 |
[CH3:1][N:2]([CH3:6])[C:3](Cl)=[O:4].Cl.[NH2:8][C@H:9]1[CH2:18][C:17]2[C:12](=[CH:13][CH:14]=[C:15]([O:19][C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=3)[CH:16]=2)[N:11]([OH:26])[C:10]1=[O:27]>N1C=CC=CC=1>[NH2:8][C@H:9]1[CH2:18][C:17]2[C:12](=[CH:13][CH:14]=[C:15]([O:19][C:20]3[CH:25]=[CH:24][CH:23]=[CH:22][CH:21]=3)[C... | 1 |
[CH3:1][C:2]1(CC(N)=O)[C:14](=O)[C:5]2=[CH:6][C:7]3[CH2:8][CH2:9][CH2:10][CH2:11][C:12]=3[CH:13]=[C:4]2[CH2:3]1.[OH-].[Na+].CC1([NH2:32])CC2C(=CC=CC=2)C1>C(O)(=O)C.OS(O)(=O)=O.[Pd]>[CH3:1][C:2]1([NH2:32])[CH2:14][C:5]2=[CH:6][C:7]3[CH2:8][CH2:9][CH2:10][CH2:11][C:12]=3[CH:13]=[C:4]2[CH2:3]1 | 1 |
FC(CC(=O)O)(F)F.Cl.N(N)C(=O)[C@@H]1CC[C@H](CC1)C(=O)OC>CC#N.O.CCN(CC)CC.OC1=CC=CC=2NN=NC21.Cl.CN(CCCN=C=NCC)C>FC(CC(=O)NNC(=O)[C@@H]1CC[C@H](CC1)C(=O)OC)(F)F | 3 |
[N+:1]([C:4]1[CH:13]=[CH:12][CH:11]=[C:10]2[C:5]=1[CH2:6][CH2:7][CH2:8][CH:9]2[C:14]([OH:16])=[O:15])([O-:3])=[O:2].P(Cl)(Cl)(Cl)(Cl)Cl.[C:23]([O:26][CH2:27][CH3:28])(=[O:25])[CH3:24]>>[N+:1]([C:4]1[CH:13]=[CH:12][CH:11]=[C:10]2[C:5]=1[CH2:6][CH2:7][CH2:8][CH:9]2[C:14]([O:16][C:4]1[CH:13]=[CH:12][C:24]([C:23]([O:26][CH... | 1 |
NC[C@@H](C)O.ClC1=C(C=CC=C1C1=C2C=NN(C2=CC=C1)C1=CC(=C(C(=C1)OC)C=O)OC)C1=CC=C(C(=N1)OC)CN(C(OC(C)(C)C)=O)[C@@H]1C[C@@H](C1)O>CO[H].ClCCl.C(=O)(C(F)(F)F)O.C(C)(=O)O.C(#N)[BH3-].[Na+]>ClC1=C(C=CC=C1C1=C2C=NN(C2=CC=C1)C1=CC(=C(C(=C1)OC)CNC[C@@H](C)O)OC)C1=CC=C(C(=N1)OC)CN[C@H]1C[C@H](C1)O | 3 |
C(C)I.COC=1C=C(C=CC1OC)C1=CC=C(C=C1)C(O)C1=CC=NC=C1>>C(C)OC(C1=CC=NC=C1)C1=CC=C(C=C1)C1=CC(=C(C=C1)OC)OC | 5 |
[CH2:1]([NH:8][C@H:9]([CH:11]1[CH2:13][CH2:12]1)[CH3:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.[Br:14][CH2:15][C:16](Br)=[O:17].O>ClCCl>[CH2:1]([N:8]([C@H:9]([CH:11]1[CH2:13][CH2:12]1)[CH3:10])[C:16](=[O:17])[CH2:15][Br:14])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1 | 2 |
FC(C1=NN(C=C1C(=O)OCC)COCC[Si](C)(C)C)(F)F>C1CCCO1.[H-].[Al+3].[Li+].[H-].[H-].[H-]>FC(C1=NN(C=C1CO)COCC[Si](C)(C)C)(F)F | 3 |
Br[C:2]1[C:12]2[O:11][CH2:10][CH2:9][N:8]([C:13]([O:15][C:16]([CH3:19])([CH3:18])[CH3:17])=[O:14])[CH2:7][C:6]=2[CH:5]=[CH:4][CH:3]=1.[F:20][C:21]([F:32])([F:31])[C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][C:23]=1B(O)O.O>C(O)C.C(=O)([O-])[O-].[Na+].[Na+].C1(C)C=CC=CC=1.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:11]2[N:16]=[C:15]3[C:17](=[CH2:31])[N:18]([C:21]4[CH:22]=[N:23][N:24]([CH2:26][C:27]([F:30])([F:29])[F:28])[CH:25]=4)[C:19](=[O:20])[C:14]3=[CH:13][CH:12]=2)[CH:6]=[N:7][C:8]=1[O:9][CH3:10]>C1COCC1.[Pd]>[CH3:1][O:2][C:3]1[CH:4]=[C:5]([C:11]2[N:16]=[C:15]3[CH:17]([CH3:31])[N:18]([C:21]4... | 1 |
[Cl:1][C:2]1[CH:3]=[N:4][C:5]([N:8]2[CH2:13][CH2:12][CH:11]([C@H:14]3[CH2:16][C@H:15]3[CH2:17][CH2:18][OH:19])[CH2:10][CH2:9]2)=[N:6][CH:7]=1.[N:20]1([C:24](=[O:34])[CH2:25][C:26]2[CH:31]=[CH:30][C:29](O)=[CH:28][C:27]=2[CH3:33])[CH2:23][CH2:22][CH2:21]1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.CC(OC(/N=N/C(OC(C)C)=O)=O)... | 1 |
[CH2:1]([O:3][C:4]1[C:9]2[N:10]=[CH:11][S:12][C:8]=2[CH:7]=[CH:6][CH:5]=1)[CH3:2].C(O[C:18](=O)[NH:19][C@H:20]1[CH2:25][CH2:24][C@H:23]([C:26](=[O:31])N(OC)C)[CH2:22][CH2:21]1)(C)(C)C.[O:33]1[C:38]2[CH:39]=[CH:40][C:41](C=O)=[CH:42][C:37]=2[O:36][CH2:35][CH2:34]1>>[O:33]1[C:38]2[CH:39]=[CH:40][C:41]([CH2:18][NH:19][C@H... | 1 |
[CH3:1][C:2]1[N:11]=[CH:10][CH:9]=[CH:8][C:3]=1[C:4](OC)=[O:5].[H-].[H-].[H-].[H-].[Li+].[Al+3].O.[OH-].[Na+]>C1COCC1.[Cl-].[Na+].O.CCOC(C)=O>[CH3:1][C:2]1[C:3]([CH2:4][OH:5])=[CH:8][CH:9]=[CH:10][N:11]=1 | 1 |
C(C)(C)(C)OC(CO)=O.FC(C=1C=C(C=C(C1)C(F)(F)F)C=1N=C(OC1)Cl)(F)F>C1CCCO1.[H-].[Na+]>FC(C=1C=C(C=C(C1)C(F)(F)F)C=1N=C(OC1)OCC(=O)OC(C)(C)C)(F)F | 3 |
Br[C:2]1[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=1.[C:11]1([CH3:20])[CH:16]=[CH:15][CH:14]=[C:13](B(O)O)[CH:12]=1>C([O-])(=O)C.[Pd+2].C([O-])(=O)C.O>[C:11]1([CH3:20])[CH:16]=[CH:15][CH:14]=[C:13]([C:2]2[CH:10]=[CH:9][C:5]([C:6]([OH:8])=[O:7])=[CH:4][CH:3]=2)[CH:12]=1 | 2 |
[OH:1][C:2]([C:12]1[CH:17]=[CH:16][C:15]([N+:18]([O-])=O)=[CH:14][CH:13]=1)([CH3:11])[CH2:3][NH:4][S:5]([CH:8]([CH3:10])[CH3:9])(=[O:7])=[O:6].[H][H]>[Pd].C(O)C>[NH2:18][C:15]1[CH:14]=[CH:13][C:12]([C:2]([OH:1])([CH3:11])[CH2:3][NH:4][S:5]([CH:8]([CH3:9])[CH3:10])(=[O:7])=[O:6])=[CH:17][CH:16]=1 | 2 |
ClC1=CC=C(S1)S(=O)(=O)N[C@@H]([C@@H](CC(F)(F)F)C)CO>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>ClC1=CC=C(S1)S(=O)(=O)N[C@@H]([C@@H](CC(F)(F)F)C)C=O | 3 |
CS([O:5][CH2:6][C@@H:7]1[CH2:11][CH2:10][CH2:9][N:8]1[C:12]([O:14][C:15]([CH3:18])([CH3:17])[CH3:16])=[O:13])(=O)=O.[Br:19][C:20]1[CH:25]=[CH:24][C:23](O)=[C:22]([O:27][CH3:28])[CH:21]=1.C(=O)([O-])[O-].[Cs+].[Cs+]>CN(C)C=O.O>[Br:19][C:20]1[CH:25]=[CH:24][C:23]([O:5][CH2:6][C@@H:7]2[CH2:11][CH2:10][CH2:9][N:8]2[C:12]([... | 1 |
O[C@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC>O.ClCCl.C(C)N(CC)S(F)(F)F>F[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)OC | 3 |
CC=1C=C(C=O)C=C(C1O)C.NC1=C(C(=NN1)NC1=CC=C(C=C1)CN1CCOCC1)C(=O)N>>OC1=C(C=C(CNC2=C(C(=NN2)NC2=CC=C(C=C2)CN2CCOCC2)C(=O)N)C=C1C)C | 5 |
Cl[C:2]([O:4][CH2:5][CH3:6])=[O:3].C([N:14]1[CH2:19][CH2:18][C:17](=[O:20])[CH:16]([CH2:21][CH3:22])[CH2:15]1)C1C=CC=CC=1>C1C=CC=CC=1>[C:2]([N:14]1[CH2:19][CH2:18][C:17](=[O:20])[CH:16]([CH2:21][CH3:22])[CH2:15]1)([O:4][CH2:5][CH3:6])=[O:3] | 1 |
ClC1=NC=C(C(=N1)NC1=C(C(=O)NC)C=CC=C1)Br.NC1=CC2=C(CCN(CC2)CC(=O)N(C)C)C=C1OC>C(C)(C)O.C12(C(=O)CC(CC1)C2(C)C)CS(=O)(=O)O>BrC=1C(=NC(=NC1)NC1=CC2=C(CCN(CC2)CC(N(C)C)=O)C=C1OC)NC1=C(C(=O)NC)C=CC=C1 | 3 |
O=C1N2C3=C(C=CC=C3[C@H]3[C@H]1CN(C3)C(=O)OC(C)(C)C)CCC2>>C1=C2[C@H]3[C@H](CN4C2=C(C=C1)CCC4)CN(C3)C(=O)OC(C)(C)C | 5 |
N=1C=NN2C1C=C(C=C2)OC2=C(C=C(C=C2)NC2=NC=NN1C2=C(C=C1)C1C2CN(C(C1)CC2)C(=O)OC(C)(C)C)C>ClCCl.C(=O)(C(F)(F)F)O>N=1C=NN2C1C=C(C=C2)OC2=C(C=C(C=C2)NC2=NC=NN1C2=C(C=C1)C1C2CNC(C1)CC2)C | 3 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.NC1=C(C(=CC(=C1)C)C)NCC(=O)N(C)C>>CC1=CC2=C(N(C(N2)=O)CC(=O)N(C)C)C(=C1)C | 3 |
C(C(=C)CC(=O)O)(=O)O.NC1=CC(=C(C(=O)OC)C=C1)C>>COC(=O)C1=C(C=C(C=C1)N1CC(CC1=O)C(=O)O)C | 5 |
C1(CCCC1)=O.NC=1C=CC(=C(C1)[C@]1(N=C(OCC1)N)C)F>ClCCl.C(C)(=O)O.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>C1(CCCC1)NC=1C=CC(=C(C1)[C@]1(N=C(OCC1)N)C)F | 3 |
IC1=CN=C2N1C=CC=C2>>C(CCC)[Sn](C1=CN=C2N1C=CC=C2)(CCCC)CCCC | 5 |
BrCCCC(=O)OCC.OC=1C=C(C#N)C=CC1>>C(#N)C=1C=C(C=CC1)OCCCC(=O)OCC | 5 |
C(C)(=O)OC(C)=O.C(#N)C1=CC(=NC=C1)N(C(OC(C)(C)C)=O)C1=NC(=CC(=C1)C1CC1)C=1C=CC2=C(N(C=N2)[C@H]2[C@@H](CCC2)O)C1>>C(C)(=O)O[C@H]1[C@@H](CCC1)N1C=NC2=C1C=C(C=C2)C2=NC(=CC(=C2)C2CC2)N(C2=NC=CC(=C2)C#N)C(=O)OC(C)(C)C | 5 |
COC1=C(C=CC(=C1)OC)CNC1=NN=CC2=CC(=CC=C12)C1=C(C=CC(=C1)B1OC(C(O1)(C)C)(C)C)OC>ClCCl.C(=O)(C(F)(F)F)O>FC(C(=O)O)(F)F.COC1=C(C=C(C=C1)B1OC(C(O1)(C)C)(C)C)C=1C=C2C=NN=C(C2=CC1)N | 3 |
C[O:2][C:3](=[O:32])[CH2:4][C:5]1[C:14]2[C:9](=[CH:10][C:11]([O:17][CH3:18])=[C:12]([O:15][CH3:16])[CH:13]=2)[C:8]([C:19](=[O:31])[C:20]2[CH:25]=[CH:24][CH:23]=[C:22]([O:26][CH:27]([CH2:29][CH3:30])[CH3:28])[CH:21]=2)=[N:7][CH:6]=1.[OH-].[Na+]>CO>[CH:27]([O:26][C:22]1[CH:21]=[C:20]([CH:25]=[CH:24][CH:23]=1)[C:19]([C:8]... | 1 |
COC1C=CC(C[N:8](CC2C=CC(OC)=CC=2)[C:9]2[N:14]=[C:13]([CH3:15])[N:12]=[C:11]([C:16]3[C:17]([NH:24][C:25]4[CH:26]=[N:27][C:28]([O:31][CH3:32])=[CH:29][CH:30]=4)=[N:18][CH:19]=[C:20]([CH:23]=3)[CH:21]=O)[N:10]=2)=CC=1.[NH:44]1[CH2:49][CH2:48][CH2:47][CH2:46][CH2:45]1>>[CH3:32][O:31][C:28]1[N:27]=[CH:26][C:25]([NH:24][C:17... | 1 |
[CH3:1][NH:2]S(C1C=CC([N+]([O-])=O)=CC=1[N+]([O-])=O)(=O)=O.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.[Cl:37][C:38]1[C:39]([C:59]2[N:60]([CH:65]([CH3:67])[CH3:66])[C:61]([CH3:64])=[N:62][CH:63]=2)=[N:40][C:41]([NH:44][C:45]2[CH:57]=[CH:56][C:48]([C:49]([NH:51][CH2:52][C@H:53](O)[CH3:54])=[O:50])=[C:47]([F:58])[CH:46]=2)=[... | 2 |
[OH:1][C:2]1[CH:3]=[C:4]([CH:8]=[C:9]([CH3:11])[CH:10]=1)[C:5]([OH:7])=O.Cl.[NH2:13][CH2:14][C:15]1[CH:26]=[CH:25][C:24]([C:27]#[N:28])=[CH:23][C:16]=1[O:17][CH2:18][C:19]([NH:21][CH3:22])=[O:20]>>[C:27]([C:24]1[CH:25]=[CH:26][C:15]([CH2:14][NH:13][C:5](=[O:7])[C:4]2[CH:8]=[C:9]([CH3:11])[CH:10]=[C:2]([OH:1])[CH:3]=2)=... | 2 |
[C:1]1([NH:7][C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][CH:9]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.Br[C:15]1[CH:20]=[CH:19][CH:18]=[C:17]([Cl:21])[C:16]=1[Cl:22].CC([O-])(C)C.[Na+].C1(C)C(C)=CC=CC=1>C(OCC)(=O)C.O>[Cl:22][C:16]1[C:17]([Cl:21])=[CH:18][CH:19]=[CH:20][C:15]=1[N:7]([C:8]1[CH:9]=[CH:10][CH:11]=[CH:12][CH:13]=1)[C... | 2 |
[CH3:1][N:2]1[CH:6]=[N:5][N:4]=[C:3]1[C:7]([C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)=O.Cl.[NH2:16][OH:17]>N1C=CC=CC=1>[OH:17][N:16]=[C:7]([C:3]1[N:2]([CH3:1])[CH:6]=[N:5][N:4]=1)[C:9]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1 | 1 |
Br[C:2]1[CH:25]=[CH:24][C:5]2[N:6]([C:9]3[CH:10]=[C:11]([NH:15][C:16]([NH:18][CH2:19][C:20]([F:23])([F:22])[F:21])=[O:17])[CH:12]=[CH:13][CH:14]=3)[CH:7]=[N:8][C:4]=2[CH:3]=1.CC1(C)C(C)(C)OB([C:34]2[CH:39]=[CH:38][C:37]([CH:40]([CH3:46])[C:41]([O:43]CC)=[O:42])=[CH:36][CH:35]=2)O1.C(=O)([O-])[O-].[Na+].[Na+].[OH-].[Na+... | 1 |
[Cl:1][C:2]1[CH:18]=[CH:17][C:5]2[CH2:6][CH2:7][N:8]([C:11](=[O:16])[C:12]([F:15])([F:14])[F:13])[CH2:9][CH2:10][C:4]=2[C:3]=1OS(C(F)(F)F)(=O)=O.C(Cl)Cl.O.[CH3:31][N:32](C=O)C>[C-]#N.[Zn+2].[C-]#N.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.C1C=CC(/C=C/C(/C=C/C2C=CC=CC=2)=O)=CC=1.[Pd... | 1 |
FC(C1=CC=C(C=C1)C=1C(=CC=CC1)C(=O)NC1=CC=C2C=C(C=NC2=C1)C(=O)O)(F)F>>C(C)(C)NC(=O)C=1C=NC2=CC(=CC=C2C1)NC(=O)C=1C(=CC=CC1)C1=CC=C(C=C1)C(F)(F)F | 5 |
Cl.[CH2:2]([NH:4][C@H:5]([C:7]([OH:9])=[O:8])[CH3:6])[CH3:3].[CH:10](=O)[C:11]1C=C[CH:14]=[CH:13][CH:12]=1.Cl[CH2:19][CH2:20]Cl>>[CH2:19]([O:8][C:7](=[O:9])[CH:5]([NH:4][CH2:2][C:3]1[CH:14]=[CH:13][CH:12]=[CH:11][CH:10]=1)[CH3:6])[CH3:20] | 1 |
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