smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
C1(CCCCC1)C1=NN(C=C1C(=O)OCC)C1=NC=C(C=C1)C(F)(F)F>C1CCCO1.CC(C)C[AlH]CC(C)C.CCCCCC>C1(CCCCC1)C1=NN(C=C1CO)C1=NC=C(C=C1)C(F)(F)F | 3 |
C(CO)O.ClC1=NC=CC=C1>C1(=CC=CC=C1)C.[OH-].[K+].C1COCCOCCOCCOCCOCCO1>N1=C(C=CC=C1)OCCO | 3 |
C1(=CC=CC=C1)CCN>C([O-])([O-])=O.[Na+].[Na+].O.C(C)(=O)OCC.ClC(=O)OCC>C(CC1=CC=CC=C1)NC(OCC)=O | 3 |
[CH3:1][O:2][CH2:3][C@H:4]1[CH2:10][N:9]([C:11](=[O:21])[NH:12][C:13]2[CH:18]=[CH:17][C:16]([O:19][CH3:20])=[CH:15][CH:14]=2)[CH2:8][C:7]2[CH:22]=[CH:23][C:24]([C:26](OC)=[O:27])=[CH:25][C:6]=2[O:5]1.[OH-:30].[Na+].[NH2:32]O>C1COCC1.CO>[OH:30][NH:32][C:26]([C:24]1[CH:23]=[CH:22][C:7]2[CH2:8][N:9]([C:11]([NH:12][C:13]3[... | 2 |
[CH2:1]([C@@H:3]([C@@H:9]([OH:11])[CH3:10])[C:4](OCC)=[O:5])[CH3:2].[NH3:12]>C(O)C>[CH2:1]([C@@H:3]([C@@H:9]([OH:11])[CH3:10])[C:4]([NH2:12])=[O:5])[CH3:2] | 1 |
[CH:1]1[C:10]2[C:5](=[CH:6][CH:7]=[CH:8][CH:9]=2)[CH:4]=[CH:3][CH:2]=1.[C:11]([O:14][C:15](=[O:17])[CH3:16])(=[O:13])[CH3:12].[S:18](=O)(=[O:21])([OH:20])[OH:19]>C(O)(=O)C>[C:9]1([S:18]([OH:21])(=[O:20])=[O:19])[C:10]2[C:5](=[CH:4][CH:3]=[CH:2][CH:1]=2)[CH:6]=[CH:7][CH:8]=1.[C:11]([O:14][C:15](=[O:17])[CH3:16])(=[O:13]... | 1 |
C(C(=O)N)(=O)O.O[C@@H](CN1CCC(CC1)NC(C)=O)CN1N=C(C=2CNCCC21)C2=CC(=C(C=C2)C(F)(F)F)SCCN2CCCC2>>C(C)(=O)NC1CCN(CC1)C[C@@H](CN1N=C(C=2CN(CCC21)C(C(=O)N)=O)C2=CC(=C(C=C2)C(F)(F)F)SCCN2CCCC2)O | 5 |
[Cl:1][C:2]1[N:7]=[C:6]([NH:8][CH2:9][CH2:10][CH3:11])[CH:5]=[C:4]([CH3:12])[N:3]=1.[I:13]N1C(=O)CCC1=O.S([O-])(O)=O.[Na+].C(=O)([O-])O.[Na+]>C(O)(=O)C.C(OCC)(=O)C>[Cl:1][C:2]1[N:7]=[C:6]([NH:8][CH2:9][CH2:10][CH3:11])[C:5]([I:13])=[C:4]([CH3:12])[N:3]=1 | 1 |
C1COCCN1.O=C1NC2=CC=CC=C2C1=C1NC2=CC=C(C=C2C=C1)OCC(=O)O>N(C)(C)C=O.Cl.C(C)N=C=NCCCN(C)C.OC1=CC=CC=2NN=NC21>N1(CCOCC1)C(COC=1C=C2C=CC(NC2=CC1)=C1C(NC2=CC=CC=C12)=O)=O | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([C:8]#[C:9][C:10]2[C:11]([F:30])=[CH:12][C:13]([F:29])=[C:14]([C@:16]3([CH3:28])[C:22]([F:24])([F:23])[C:21]([CH3:26])([CH3:25])[O:20][CH2:19][C:18](=O)[NH:17]3)[CH:15]=2)[CH:5]=[CH:6][CH:7]=1.COC1C=CC(P2(SP(C3C=CC(OC)=CC=3)(=S)S2)=[S:40])=CC=1>O1CCOCC1>[Cl:1][C:2]1[CH:3]=[C:4]([C:8]#[C:9][C:10... | 1 |
ClCC(C)=O.N1N=C(C=C1C(=O)OCC)C(=O)OCC>CC(=O)C.CS(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+].C(C)(=O)[O-].[NH4+]>OC=1C=2N(C=C(N1)C)N=C(C2)C(=O)OCC | 3 |
O=P(Cl)(Cl)Cl.[Br:6][C:7]1[CH:8]=[C:9]([C:20]([F:23])([F:22])[F:21])[C:10]2[N:11]([CH:13]=[C:14]([C:16]([O:18][CH3:19])=[O:17])[N:15]=2)[CH:12]=1.CN(C)[CH:26]=[O:27]>>[Br:6][C:7]1[CH:8]=[C:9]([C:20]([F:22])([F:23])[F:21])[C:10]2[N:11]([C:13]([CH:26]=[O:27])=[C:14]([C:16]([O:18][CH3:19])=[O:17])[N:15]=2)[CH:12]=1 | 2 |
C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)Cl.NC1=CC(=C(C(=O)OC(C)(C)C)C=C1)F.FC(C(=O)O)(F)F.ClC=1C(=C(C=CC1)[C@H]1[C@@H](N[C@H]([C@]1(C#N)C1=C(C=C(C=C1)Cl)F)CC(C)(C)C)C(=O)O)F>>C(C)(C)(C)OC(C1=C(C=C(C=C1)NC(=O)[C@@H]1N[C@H]([C@]([C@H]1C1=C(C(=CC=C1)Cl)F)(C#N)C1=C(C=C(C=C1)Cl)F)CC(C)(C)C)F)=O | 5 |
C(C1=CC=CC=C1)OCC(CCC=1C=C2C(=NC=NN2C1)C1=CC(=C(C=C1)CNC(=O)C1=NOC(=N1)C(C)(C)C)C)(F)F>ClCCl.B(Br)(Br)Br>C(C)(C)(C)C1=NC(=NO1)C(=O)NCC1=C(C=C(C=C1)C1=NC=NN2C1=CC(=C2)CCC(CO)(F)F)C | 3 |
CSC1=C(CNC(=O)C2=NC(=C3C=CC=NC3=C2O)Br)C=CC=C1>CCN(CC)CC.C1(=CC=CC=C1)S>CSC1=C(CNC(=O)C2=NC(=C3C=CC=NC3=C2O)SC2=CC=CC=C2)C=CC=C1 | 3 |
[F:1][C:2]1[CH:27]=[CH:26][C:5]([CH2:6][CH:7]2[CH2:12][CH2:11][N:10]([C:13]([C:15]3[CH:16]=[C:17]4[CH:25]=[CH:24][NH:23][C:18]4=[N:19][C:20]=3[O:21][CH3:22])=[O:14])[CH2:9][CH2:8]2)=[CH:4][CH:3]=1.[OH-:28].[K+].[Cl-].C[C:32]([CH3:34])=[O:33]>>[F:1][C:2]1[CH:27]=[CH:26][C:5]([CH2:6][CH:7]2[CH2:12][CH2:11][N:10]([C:13]([... | 1 |
ClC1=NC=2C=CC=CC2C2=C1N=C(N2)OCC>>C(C)OC=1NC2=C(C(=NC=3C=CC=CC23)N)N1 | 5 |
Cl.[NH:2]1[CH2:7][CH2:6][CH:5]([C:8]2[CH:13]=[CH:12][CH:11]=[CH:10][C:9]=2[CH:14](O)[CH3:15])[CH2:4][CH2:3]1.CCN(C(C)C)C(C)C.[NH:26]([C:39]([O:41][C:42]([CH3:45])([CH3:44])[CH3:43])=[O:40])[C@@H:27]([C:36](O)=[O:37])[CH2:28][C:29]1[CH:34]=[CH:33][C:32]([Cl:35])=[CH:31][CH:30]=1.C1C=NC2N([OH:55])N=NC=2C=1.C(Cl)CCl>CN(C=... | 1 |
ClC1=NC=C(C=C1)C(F)(F)F.FC(C=1C=C(CN(C2=NC=C(C=N2)C=2C=NN(C2)C)[C@@H]2CN[C@@H](C2)CC)C=C(C1)C(F)(F)F)(F)F>>FC(C=1C=C(CN(C2=NC=C(C=N2)C=2C=NN(C2)C)[C@@H]2CN([C@@H](C2)CC)C2=NC=C(C=C2)C(F)(F)F)C=C(C1)C(F)(F)F)(F)F | 5 |
C1(=CC=CC=C1)CN(C1=NC=2C=CC=CC2C2=C1N=C(N2)CCC(CCl)C)CC2=CC=CC=C2>C([O-])([O-])=O.[K+].[K+].CC(=O)C.[I-].[Na+]>C1(=CC=CC=C1)CN(C=1C=CC=C2C3=C(C=NC12)N=C1N3CC(CC1)C)CC1=CC=CC=C1 | 3 |
[CH3:1][C:2]([CH3:21])([CH3:20])[C:3]([C:5]1[N:9]([CH2:10][C:11](O)=[O:12])[C:8]2[CH:14]=[CH:15][C:16]([O:18][CH3:19])=[CH:17][C:7]=2[N:6]=1)=[O:4].C1C=CC2N(O)N=NC=2C=1.[CH2:32]([NH:34][CH:35]1[CH2:40][CH2:39][CH2:38][CH2:37][CH2:36]1)[CH3:33].CCN(C(C)C)C(C)C>CN(C=O)C.C(Cl)CCl>[CH:35]1([N:34]([CH2:32][CH3:33])[C:11](=[... | 2 |
C(C)(=O)O[C@H]1[C@@H](O[C@]([C@H]1OCC1=CC=CC=C1)(C=C)COCC1=CC=CC=C1)N1C(NC(C=C1)=O)=O>CO[H].N>C(C1=CC=CC=C1)O[C@H]1[C@H]([C@@H](O[C@]1(C=C)COCC1=CC=CC=C1)N1C(NC(C=C1)=O)=O)O | 3 |
ClC1=CC=C(C=C1)CN1C(=NC2=C1C(CC2)=O)C2CC2>CO[H].ClCCl.[Na+].[BH4-]>ClC1=CC=C(C=C1)CN1C(=NC2=C1C(CC2)O)C2CC2 | 3 |
C1(=CC=CC=C1)OC1=CC(=C(C=C1)Br)C>O1CCOCC1.B1(OC(C(O1)(C)C)(C)C)B2OC(C(O2)(C)C)(C)C.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+]>C1(=CC=CC=C1)OC1=CC(=C(C=C1)B1OC(C(O1)(C)C)(C)C)C | 3 |
[Si]([O:8][CH2:9][C:10]([CH2:17][O:18][Si](C(C)(C)C)(C)C)([CH3:16])[C:11](=[O:15])[CH2:12][C:13]#[N:14])(C(C)(C)C)(C)C.[F-].C([N+](CCCC)(CCCC)CCCC)CCC.O>C1COCC1>[OH:8][CH2:9][C:10]([CH2:17][OH:18])([CH3:16])[C:11](=[O:15])[CH2:12][C:13]#[N:14] | 1 |
OC(COCCO)C1=CC=C(C=C1)C#CC1=CC=C(C(=O)N([C@@](C(=O)NC)(C(=O)NOC2OCCCC2)C)C)C=C1>>ONC([C@@](C(=O)NC)(C)N(C)C(C1=CC=C(C=C1)C#CC1=CC=C(C=C1)C(COCCO)O)=O)=O | 5 |
[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6]([C:11]([OH:13])=O)=[CH:5]2.[NH2:14][C:15]1[CH:16]=[CH:17][C:18]2[O:24][CH2:23][CH2:22][NH:21][C:20](=[O:25])[C:19]=2[CH:26]=1.CCCP(O)(O)=O.C(OCC)(=O)C.C(N(CC)C(C)C)(C)C>ClCCl>[Cl:1][C:2]1[CH:3]=[C:4]2[C:8](=[CH:9][CH:10]=1)[NH:7][C:6]([C:11]([NH:14][C:15]1[CH:... | 2 |
C([O:3][C:4](=[O:22])[CH2:5][C:6]1[C:7]([C:15]2[CH:20]=[CH:19][C:18]([CH3:21])=[CH:17][CH:16]=2)=[N:8][N:9]2[CH:14]=[CH:13][CH:12]=[N:11][C:10]=12)C.[OH-].[Na+].C(O)C.C(O)(=O)C>O>[CH3:21][C:18]1[CH:17]=[CH:16][C:15]([C:7]2[C:6]([CH2:5][C:4]([OH:22])=[O:3])=[C:10]3[N:11]=[CH:12][CH:13]=[CH:14][N:9]3[N:8]=2)=[CH:20][CH:1... | 1 |
[C:1]1([CH2:7][CH2:8]/[CH:9]=[CH:10]/[CH:11]=[CH:12]/[CH2:13][NH:14]C(=O)OC(C)(C)C)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1>Cl.O1CCOCC1>[C:1]1([CH2:7][CH2:8]/[CH:9]=[CH:10]/[CH:11]=[CH:12]/[CH2:13][NH2:14])[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1 | 1 |
ClCC1=C(C=CC=C1)CC(=O)OC.Br.Br.C1CC12CNNC2>O.CO[H].C(C)(C)N(C(C)C)CC>C12(CC1)CN1N(C(CC3=C(C1)C=CC=C3)=O)C2 | 3 |
[CH2:1]([O:3][C:4]([C:6]1[C:7]([CH3:21])=[N:8][C:9](Cl)=[C:10]([N+:17]([O-:19])=[O:18])[C:11]=1[NH:12][CH2:13][CH2:14][CH2:15][CH3:16])=[O:5])[CH3:2].[CH2:22]([NH2:24])[CH3:23]>>[CH2:1]([O:3][C:4]([C:6]1[C:7]([CH3:21])=[N:8][C:9]([NH:24][CH2:22][CH3:23])=[C:10]([N+:17]([O-:19])=[O:18])[C:11]=1[NH:12][CH2:13][CH2:14][CH... | 1 |
[CH3:1][O:2][C:3]1[CH:4]=[C:5]([CH:23]=[CH:24][C:25]=1[O:26][CH3:27])[CH2:6][CH:7]1[C:16]2[C:11](=[CH:12][C:13]([O:21][CH3:22])=[C:14]([O:17][CH:18]([CH3:20])[CH3:19])[CH:15]=2)[CH2:10][CH2:9][NH:8]1.Br[CH2:29][C:30](Br)=[O:31].[NH2:33][CH:34]1[C:42]2[C:37](=[CH:38][C:39]([F:43])=[CH:40][CH:41]=2)[CH2:36][CH2:35]1>>[CH... | 1 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]([CH3:35])=[C:6]([CH:34]=1)[O:7][CH2:8][C:9]1[C:10]([C:23]2[CH:28]=[C:27]([N+:29]([O-])=O)[CH:26]=[CH:25][C:24]=2[O:32][CH3:33])=[CH:11][CH:12]=[C:13]2[C:18]=1[N:17]([CH3:19])[C:16](=[O:20])[C:15]([CH3:22])([CH3:21])[NH:14]2.CN(C)C=O.C(O)C>C(OCC)(=O)C.C(=O)([O-])O.[Na+].Cl[Pd](Cl)([P](C1C=C... | 1 |
ClCC(C)=O.NC1=NC=CC(=C1Br)N>CCO[H]>NC1=C(C=2N(C=C1)C=C(N2)C)Br | 3 |
[CH2:1]([O:8][C:9]([N:11]([CH2:17][C:18]1[CH:23]=[CH:22][C:21]([O:24][CH3:25])=[CH:20][CH:19]=1)[C@@H:12]([CH3:16])[C:13](O)=[O:14])=[O:10])[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1>C1COCC1>[OH:14][CH2:13][C@@H:12]([N:11]([CH2:17][C:18]1[CH:19]=[CH:20][C:21]([O:24][CH3:25])=[CH:22][CH:23]=1)[C:9](=[O:10])[O:8][CH2:1][C:... | 1 |
FC1=CC=C(C=C1)[C@H](C)N.ClC1=NC=C(C(=N1)NC1=NNC(=C1)C1CC1)[N+](=O)[O-]>C(C)(C)N(C(C)C)CC.C(CCC)O>C1(CC1)C1=CC(=NN1)NC1=NC(=NC=C1[N+](=O)[O-])N[C@@H](C)C1=CC=C(C=C1)F | 3 |
[Cl:1][C:2]1[N:3]=[C:4]([Cl:12])[C:5]2[C:10]([I:11])=[CH:9][NH:8][C:6]=2[N:7]=1.[CH3:13][Si:14]([CH2:17][CH2:18][O:19][CH2:20]Cl)([CH3:16])[CH3:15].[H-].[Na+].[NH4+].[Cl-]>O.C(Cl)Cl.CN(C=O)C>[Cl:1][C:2]1[N:3]=[C:4]([Cl:12])[C:5]2[C:10]([I:11])=[CH:9][N:8]([CH2:20][O:19][CH2:18][CH2:17][Si:14]([CH3:16])([CH3:15])[CH3:13... | 1 |
C1N[C@@H](C(O)=O)CN([CH2:10][CH2:11][CH2:12][C:13]([OH:15])=[O:14])C1.[CH3:16][CH2:17][OH:18].[CH2:19](O)[CH2:20][CH2:21]C.C(O)(=[O:26])C.O>>[CH:19]1[CH:10]=[C:11]2[C:12]([C:13]([OH:14])([OH:15])[C:17](=[O:18])[C:16]2=[CH:21][CH:20]=1)=[O:26] | 1 |
COC(C(=O)O)=CC1=CC=C(C=C1)[N+](=O)[O-]>C1CCCO1.CO[H].[HH].[Pd]>COC(C(=O)O)CC1=CC=C(C=C1)N | 3 |
BrC=1C=C(C=2N(C1)N=CN2)CO>ClCCl.C(C)(=O)OI1(OC(C2=C1C=CC=C2)=O)(OC(C)=O)OC(C)=O>BrC=1C=C(C=2N(C1)N=CN2)C=O | 3 |
Br[CH2:2][C:3]1[CH:8]=[CH:7][C:6]([C:9]2[CH:14]=[C:13]([N:15]([CH2:22][CH3:23])[CH:16]3[CH2:21][CH2:20][O:19][CH2:18][CH2:17]3)[C:12]([CH3:24])=[C:11]([C:25]([NH:27][CH2:28][C:29]3[C:30](=[O:37])[NH:31][C:32]([CH3:36])=[CH:33][C:34]=3[CH3:35])=[O:26])[CH:10]=2)=[CH:5][CH:4]=1.[NH:38]1[CH2:43][CH2:42][O:41][CH2:40][C:39... | 1 |
[OH:1][NH:2][C:3]([C:5]1[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[CH:8]=[CH:7][N:6]=1)=[NH:4].[OH:15][C:16]1[CH:24]=[CH:23][C:22]([OH:25])=[CH:21][C:17]=1[C:18](O)=O>>[C:5]1([C:3]2[N:4]=[C:18]([C:17]3[CH:21]=[C:22]([OH:25])[CH:23]=[CH:24][C:16]=3[OH:15])[O:1][N:2]=2)[C:14]2[C:9](=[CH:10][CH:11]=[CH:12][CH:13]=2)[C... | 2 |
[N+](=O)([O-])C=1C=CC(=NC1)Cl.ClC1=CC=C(CN2C(N=C(N=C2)N2CCNCC2)=O)C=C1>N(C)(C)C=O.O.C([O-])([O-])=O.[K+].[K+]>ClC1=CC=C(CN2C(N=C(N=C2)N2CCN(CC2)C2=NC=C(C=C2)[N+](=O)[O-])=O)C=C1 | 3 |
[Br:1][C:2]1[CH:3]=[C:4]([CH:7]=[CH:8][CH:9]=1)[C:5]#[N:6].[S].[CH2:11](N)[CH2:12][NH2:13]>>[Br:1][C:2]1[CH:3]=[C:4]([C:5]2[NH:13][CH2:12][CH2:11][N:6]=2)[CH:7]=[CH:8][CH:9]=1 | 1 |
[F:1][C:2]([F:28])([C:22]1[CH:27]=[CH:26][CH:25]=[CH:24][CH:23]=1)[C:3](=[O:21])/[CH:4]=[CH:5]/[C@@H:6]1[N:10]([CH2:11][C:12]2[CH:17]=[CH:16][C:15]([O:18][CH3:19])=[CH:14][CH:13]=2)[C:9](=[O:20])[CH2:8][CH2:7]1.C1(C)C=CC=CC=1.[B]1OC2C(=CC=CC=2)O1>C(Cl)Cl>[F:28][C:2]([F:1])([C:22]1[CH:23]=[CH:24][CH:25]=[CH:26][CH:27]=1... | 2 |
Cl.[NH:2]1[CH2:7][CH2:6][CH:5]([CH2:8][CH2:9][N:10]2[C:14](=[O:15])[CH2:13][O:12][C:11]2=[O:16])[CH2:4][CH2:3]1.Cl[CH2:18][C:19]1[CH:24]=[CH:23][C:22]([C:25]2[CH:30]=[CH:29][CH:28]=[CH:27][CH:26]=2)=[CH:21][CH:20]=1.C(=O)([O-])[O-].[Na+].[Na+]>C(#N)C>[C:22]1([C:25]2[CH:26]=[CH:27][CH:28]=[CH:29][CH:30]=2)[CH:21]=[CH:20... | 1 |
COC1=NC(=NC=C1)C=1C=C2C=NN(C2=CC1)C>Cl.[OH-].[Na+]>CN1N=CC2=CC(=CC=C12)C1=NC=CC(=N1)O | 3 |
[CH3:1][O:2][C:3]([C:5]1[CH2:9][CH:8]([CH3:10])[CH2:7][C:6]=1[C:11]1[CH:16]=[C:15]([O:17][CH2:18][O:19][CH3:20])[CH:14]=[CH:13][C:12]=1[O:21][CH2:22][O:23][CH3:24])=[O:4]>[Pd].CO>[CH3:1][O:2][C:3]([CH:5]1[CH2:9][CH:8]([CH3:10])[CH2:7][CH:6]1[C:11]1[CH:16]=[C:15]([O:17][CH2:18][O:19][CH3:20])[CH:14]=[CH:13][C:12]=1[O:21... | 1 |
FC=1C=NNC1.BrCC(C(=O)NC1=CC(=C(C=C1)C#N)C(F)(F)F)=C>O.C1CCCO1.[H-].[Na+]>C(#N)C1=C(C=C(C=C1)NC(C(=C)CN1N=CC(=C1)F)=O)C(F)(F)F | 3 |
COC=1C=C(C=CC1[N+](=O)[O-])N1CCOCC1>C1CCCO1.[HH].[Pd]>COC1=C(C=CC(=C1)N1CCOCC1)N | 3 |
C(C)(=O)OC[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1OC(C)=O)O[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1OC(C)=O)OC(C)=O)OC(C)=O)COC(C)=O)O)C1=CC(=C(C=C1)OC)O[Si](C)(C)C(C)(C)C>>C(C)(=O)OC[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1OC(C)=O)O[C@H]1O[C@@H]([C@H]([C@@H]([C@@H]1OC(C)=O)OC(C)=O)OC(C)=O)COC(C)=O)O)C1=CC(=C(C=C1)OC)O | 5 |
CS(=O)(=O)OCCCC1=C(N=NN1C1=CC=C(C=C1)C(=O)NCC)C(=O)NC1CC1>CC#N.c1cnc[nH]1.C([O-])([O-])=O.[K+].[K+]>C1(CC1)NC(=O)C=1N=NN(C1CCCN1C=NC=C1)C1=CC=C(C=C1)C(=O)NCC | 3 |
[CH3:1][C@@H:2]1[O:7][C@@H:6]([O:8][C@@H:9]2[C:14]3=[C:15]([OH:32])[C:16]4[C:28](=[O:29])[C:27]5[C:22](=[CH:23][CH:24]=[CH:25][C:26]=5[O:30][CH3:31])[C:20](=[O:21])[C:17]=4[C:18]([OH:19])=[C:13]3[CH2:12][C@@:11]([OH:37])([C:33]([CH2:35][OH:36])=[O:34])[CH2:10]2)[CH2:5][C@H:4]([NH2:38])[C@@H:3]1[OH:39].Cl.O.S([O-])([O-]... | 2 |
CS(O[CH:6]([C:22]1[CH:27]=[CH:26][C:25]([Br:28])=[CH:24][CH:23]=1)[CH2:7][CH2:8][CH:9](OS(C)(=O)=O)[C:10]1[CH:15]=[CH:14][C:13]([Br:16])=[CH:12][CH:11]=1)(=O)=O.[F:29][C:30]([F:39])([F:38])[C:31]1[CH:37]=[CH:36][C:34]([NH2:35])=[CH:33][CH:32]=1>CN(C=O)C>[Br:16][C:13]1[CH:14]=[CH:15][C:10]([C@H:9]2[CH2:8][CH2:7][C@@H:6]... | 1 |
CC=1N(C(C(=C(N1)CCC)CC1=CC=C(C=C1)C=1C(=CC=CC1)C#N)=O)CC1=NC=CC=C1>[N+](O[H])([H])([H])[H].[Cl-].CS(=O)C.C(O)([O-])=O.[Na+]>CC1=NC(=C(C(N1CC1=NC=CC=C1)=O)CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NOC(N1)=O)CCC | 3 |
[N+](=O)([O-])N=C1NCCN1.ClC1=[N+](C=C(C=C1)CCl)[O-]>CC#N.[H-].[Na+]>ClC1=[N+](C=C(C=C1)CN1C(NCC1)=N[N+](=O)[O-])[O-] | 3 |
[C:1]1([C:7]2[O:8][C:9]([C:15]([F:18])([F:17])[F:16])=[C:10]([C:12]([OH:14])=O)[N:11]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[CH2:19]([N:21]1[C:25]2=[N:26][CH:27]=[C:28]([N+:30]([O-])=O)[CH:29]=[C:24]2[C:23]([NH2:33])=[N:22]1)[CH3:20].NC1C2C(=CC=C(NC(C3N=C(C4C=CC=CC=4)OC=3C(F)(F)F)=O)C=2)N(CCC)N=1>>[NH2:33][C:23]1[C:24]2... | 2 |
[Cl:1][C:2]1[CH:7]=[CH:6][C:5]([N:8]2[C:12]([CH3:13])=[C:11]([C:14]([OH:16])=O)[CH:10]=[N:9]2)=[CH:4][CH:3]=1.[NH2:17][C:18]1[CH:19]=[CH:20][C:21]([N:26]2[CH2:31][CH2:30][N:29]([CH2:32][CH2:33][O:34][CH2:35][CH2:36][OH:37])[CH2:28][CH2:27]2)=[C:22]([CH:25]=1)[C:23]#[N:24]>>[Cl:1][C:2]1[CH:3]=[CH:4][C:5]([N:8]2[C:12]([C... | 1 |
N1(CCOCC1)CC1=CC2=C(NC(=N2)C2=NNC=C2[N+](=O)[O-])C=C1>>N1(CCOCC1)CC1=CC2=C(NC(=N2)C2=NNC=C2N)C=C1 | 5 |
[C:1](Cl)(=[O:6])[C:2]([CH3:5])([CH3:4])[CH3:3].[NH2:8][CH2:9][C:10]1[C:11]([F:18])=[C:12]([C:14]([F:17])=[CH:15][CH:16]=1)[NH2:13]>C1COCC1.CCOC(C)=O.C([O-])(O)=O.[Na+]>[NH2:13][C:12]1[C:11]([F:18])=[C:10]([CH:16]=[CH:15][C:14]=1[F:17])[CH2:9][NH:8][C:1](=[O:6])[C:2]([CH3:5])([CH3:4])[CH3:3] | 1 |
N1([C:6]2[C:12]3[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=3[S:10](=[O:18])(=[O:17])[CH2:9][CH2:8][CH:7]=2)CCCC1.[C:19](Cl)(Cl)=[O:20].[NH2:23][C:24]1[CH:29]=[CH:28][CH:27]=[CH:26][N:25]=1.Cl.[O:31]1CCCC1>C(O)(=O)C.C(N(CC)CC)C>[O:31]=[C:6]1[C:12]2[CH:13]=[CH:14][CH:15]=[CH:16][C:11]=2[S:10](=[O:17])(=[O:18])[CH2:9][CH2:8][CH... | 1 |
COC=1C(=NC(=CC1)N1N=CC=2C=NC(=CC21)C2=NC(=CN=C2)C)N2C[C@H](CCC2)NC(OC(C)(C)C)=O>CO[H].Cl.O1CCOCC1>COC=1C(=NC(=CC1)N1N=CC=2C=NC(=CC21)C2=NC(=CN=C2)C)N2C[C@H](CCC2)N | 3 |
CC=1C=C(C=CC1)C=CCO>>ClCC=CC1=CC(=CC=C1)C | 5 |
[CH2:1]([CH:8]1[CH2:12][O:11][C:10](=[O:13])[N:9]1[C:14](=[O:40])[CH2:15][C:16]1[CH:17]=[C:18]([C:30]2[CH:35]=[CH:34][C:33]([C:36]([F:39])([F:38])[F:37])=[CH:32][CH:31]=2)[CH:19]=[C:20]([O:22][CH2:23][C:24]2[CH:29]=[CH:28][CH:27]=[CH:26][CH:25]=2)[CH:21]=1)[C:2]1[CH:7]=[CH:6][CH:5]=[CH:4][CH:3]=1.C[Si]([N-][Si](C)(C)C)... | 1 |
[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][C:11]([CH:20]2[CH2:25][CH2:24][CH2:23][CH2:22][CH2:21]2)([CH:14]=[CH:15][C:16]([O:18][CH3:19])=[O:17])[CH2:10][CH2:9]1)=[O:7])([CH3:4])([CH3:3])[CH3:2]>CO.[Pd]>[C:1]([O:5][C:6]([N:8]1[CH2:13][CH2:12][C:11]([CH:20]2[CH2:21][CH2:22][CH2:23][CH2:24][CH2:25]2)([CH2:14][CH2:15][C:16](... | 1 |
Br[C:2]1[CH:3]=[CH:4][CH:5]=[C:6]2[C:11]=1[N:10]=[CH:9][CH:8]=[C:7]2[Cl:12].[CH2:13](N(CC)CC)[CH3:14]>C(O)C>[Cl:12][C:7]1[C:6]2[C:11](=[C:2]([CH:13]=[CH2:14])[CH:3]=[CH:4][CH:5]=2)[N:10]=[CH:9][CH:8]=1 | 1 |
Cl.[N+](=O)([O-])C1=CC=C(CCN)C=C1.ClC1=NC=CC2=C1C=CO2>C1(=CC=CC=C1)C.N(C)(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].C(=O)([O-])[O-].[Cs+].[Cs+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>[... | 3 |
[O:1]1[C:9]2[CH2:8][CH2:7][N:6]([C:10](=[O:22])[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15][C:16]3[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=3)[CH2:5][C:4]=2[CH:3]=[CH:2]1.[CH2:23]([NH:25][CH2:26][CH3:27])[CH3:24].[CH2:28]=O>C(O)(=O)C>[CH2:23]([N:25]([CH2:28][C:2]1[O:1][C:9]2[CH2:8][CH2:7][N:6]([C:10](=[O:22])[CH2:11][CH2:12][C... | 1 |
C(OC([N:8]1[CH2:13][CH2:12][CH:11]([N:14]2[CH:18]=[C:17]([C:19]3[CH:20]=[N:21][C:22]([NH2:34])=[C:23](B4OC(C)(C)C(C)(C)O4)[CH:24]=3)[CH:16]=[N:15]2)[CH2:10][CH2:9]1)=O)(C)(C)C.[F:35][C:36]([F:57])([F:56])[O:37][C:38]1[CH:47]=[C:46]2[C:41]([CH:42]=[C:43](OS(C(F)(F)F)(=O)=O)[N:44]=[CH:45]2)=[CH:40][CH:39]=1.C(=O)([O-])[O... | 1 |
ClC1=NC=CC(=N1)C=1C(=NC(=C(C#N)C1)N1C[C@H](N(CC1)C(=O)C1CC1)C1CC1)C1CC1>N>NC1=NC=CC(=N1)C=1C(=NC(=C(C#N)C1)N1C[C@H](N(CC1)C(=O)C1CC1)C1CC1)C1CC1 | 3 |
C(C)OC(CC(C1CCOCC1)=O)=O.OC(=O)C(F)(F)F.ClC1=C(C=CC=C1Cl)CC=1C(=NNC1C(F)(F)F)N>>ClC1=C(CC=2C(=NN3C2N=C(C=C3O)C3CCOCC3)C(F)(F)F)C=CC=C1Cl | 5 |
[Cl-].[Al+3].[Cl-].[Cl-].[NH:5]1[C:13]2[C:8](=[CH:9][CH:10]=[CH:11][CH:12]=2)[CH2:7][C:6]1=[O:14].[Cl:15][CH2:16][C:17](Cl)=[O:18]>C(=S)=S>[Cl:15][CH2:16][C:17]([C:10]1[CH:9]=[C:8]2[C:13](=[CH:12][CH:11]=1)[NH:5][C:6](=[O:14])[CH2:7]2)=[O:18] | 1 |
C(C)OC(CC(=O)O)=O.FC1=C(C(=O)Cl)C=CC(=C1OC)F>C1CCCO1.C(CCC)[Li].N1=C(C=CC=C1)C1=NC=CC=C1>O\C(=C/C(=O)OCC)\C1=C(C(=C(C=C1)F)OC)F | 3 |
FC1=CC=C(C(=O)O)C=C1.COC=1C2=C(C(=NC1)N1CCOCC1)SC(=N2)N>C1CCCO1.CN1CCOCC1.F[P-](F)(F)(F)(F)F.N1(N=NC2=C1N=CC=C2)OC(=[N+](C)C)N(C)C>FC1=CC=C(C(=O)NC=2SC=3C(=NC=C(C3N2)OC)N2CCOCC2)C=C1 | 3 |
C(C)(=S)N.ClCC(=O)C1C(CCCC1)C(=O)OC>O1CCOCC1>CC=1SC=C(N1)C1C(CCCC1)C(=O)OC | 3 |
FC1=C(C=CC=C1)C(CC)=O>BrBr.C(C)(=O)O>BrC(C(=O)C1=C(C=CC=C1)F)C | 3 |
C(CSCCSCCO)O.CC(C#C)(CCCC(CCC)C)O>[HH].[Pd].CC(=O)[O-].CC(=O)[O-].[Pb+2]>CC(C=C)(CCCC(CCC)C)O | 3 |
C(C)(C)(C)OC(=O)N1[C@H]2CN(C[C@@H]1CC2)C=2C1=C(N=C(N2)Cl)C(=C(N=C1)C1=CC=CC2=CC=CC(=C12)Cl)F.C(C)(C)(C)OC(=O)NC(=NC(OC(C)(C)C)=O)NCCCO>O.C1CCCO1.[H-].[Na+]>C(C)(C)(C)OC(=O)N(\C(=N/[H])\NCCCOC=1N=C(C2=C(N1)C(=C(N=C2)C2=CC=CC1=CC=CC(=C21)Cl)F)N2CC1CCC(C2)N1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C | 3 |
COC=1C=C(C=C2C=C(NC12)C=1SC(CN1)CC(=O)OCC)OC1=CC=C(C=C1)S(=O)(=O)C>>COC=1C=C(C=C2C=C(NC12)C=1SC(CN1)CC(=O)O)OC1=CC=C(C=C1)S(=O)(=O)C | 5 |
[CH3:1][C:2]([OH:5])(C)[CH3:3].O.C([O-])([O-])=[O:8].[K+].[K+].[Si:13]([O:20][CH2:21][C@@H:22]([N:26]([CH3:39])[C:27]([NH:29][CH2:30][C:31]1[CH:36]=[CH:35][CH:34]=[C:33]([F:37])[C:32]=1[Cl:38])=[O:28])CC=C)([C:16]([CH3:19])([CH3:18])[CH3:17])([CH3:15])[CH3:14]>CC(O)(C)C.O.C(OCC)(=O)C.CC[C@@H]1[C@@H]2C[C@H]([C@@H](OC3N=... | 1 |
C(C1=CC=CC=C1)(=O)C1=C(C=CC(=C1)OC)CC(=O)O>[HH].[Pd].C(C)(=O)O>C(C1=CC=CC=C1)C1=C(C=CC(=C1)OC)CC(=O)O | 3 |
[CH3:1][O:2][C:3]([C:5]1[C:6]([OH:24])=[C:7]2[C:12](=[CH:13][N:14]=1)[N:11]([CH2:15][C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][CH:17]=1)[C:10](=[O:22])[C:9](Br)=[CH:8]2)=[O:4].C([Sn](CCCC)(CCCC)[C:30]#[C:31][C:32]1[CH:37]=[CH:36][CH:35]=[CH:34][CH:33]=1)CCC.Cl>CN(C=O)C.[Cl-].[Na+].O.CCOC(C)=O.Cl[Pd](Cl)([P](C1C=CC=CC=1)(C1C... | 1 |
CNC1=CC=C(C=C1)C.BrC1=C(C#N)C=C(C(=C1C#N)OC(C)C)OC(C)C>C1CCCO1.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C(=O)([O-])[O-].[Cs+].[Cs+].C=1C=CC(=CC1)P(C=2C=CC=CC2)C3=CC=C4C=CC=CC4=C3C5=C6C=CC=CC6=CC=C5P(C=7C=CC=CC7)C=8C=CC=CC8>C(C)(C)OC1=C(C(=C(C#N)C=C1OC(C)C)N(C1=CC=C(C=C1)C)C)C#N | 3 |
OCC(=O)CO.C(C)(C)(C)C1CC=2C=C3C(=NC2CC1)SC(=C3)C(=N)N>>C(C)(C)(C)C1CC=2C=C3C(=NC2CC1)SC(=C3)C3=NC=C(N3)CO | 5 |
C(#N)C1(CC2=CC=CC(=C2C1)[N+](=O)[O-])C(=O)OCC>O.C(C)(=O)O>[N+](=O)([O-])C1=C2CC(CC2=CC=C1)C(=O)O | 3 |
C(C)(C)O.ClC1=CC(=C(C=C1)O)C1=NC(=NC=C1)Cl>>C(C)(C)(C)OC(=O)N1CCN(CC1)C1=NC=CC(=N1)C1=C(C=CC(=C1)Cl)O | 5 |
[OH-].[Na+].[F:3][C:4]([F:40])([F:39])[C:5]1[CH:6]=[C:7]([CH:32]=[C:33]([C:35]([F:38])([F:37])[F:36])[CH:34]=1)[CH2:8][N:9]([CH2:15][C:16]1[C:17]([N:23]([CH2:28][CH:29]2[CH2:31][CH2:30]2)[CH2:24][CH:25]2[CH2:27][CH2:26]2)=[N:18][C:19]([F:22])=[CH:20][CH:21]=1)C1NN=NN=1.S(OC)(OC)(=O)=O>O.ClCCl.[Br-].C([N+](CCCC)(CCCC)CC... | 2 |
N(=[N+]=[N-])CC=1N=C(NC1C)C1=CC=CC=C1>>CC1=C(N=C(N1)C1=CC=CC=C1)CN | 5 |
CN1CCNCC1.ClC1=NC(=NC(=C1)NC=1SC(=CN1)C#N)SCCNC(OC(C)(C)C)=O>>C(#N)C1=CN=C(S1)NC1=NC(=NC(=C1)N1CCN(CC1)C)SCCNC(OC(C)(C)C)=O | 5 |
C(#N)C=1SC2=C(N1)C=C(C=C2)C(=O)OC>O.C1CCCO1.[OH-].[Li+]>C(N)(=O)C=1SC2=C(N1)C=C(C=C2)C(=O)O | 3 |
[C-]#N.[Na+].C12C(C3CC(CC(C1)C3)C2)=S>C1CCCO1.CCO[H]>SC1(C2CC3CC(CC1C3)C2)C#N | 3 |
COC(C(=O)OC)OC.Cl.BrC=1C=CC(=C(CN)C1)F>CO[H].C(C)(C)N(C(C)C)CC>BrC=1C=CC(=C(CNC(C(OC)OC)=O)C1)F | 3 |
Cl[C:2]1[C:14]2[C:13]3[C:8](=[CH:9][C:10]([C:17]4[C:18]([CH3:23])=[N:19][O:20][C:21]=4[CH3:22])=[C:11]([O:15][CH3:16])[CH:12]=3)[NH:7][C:6]=2[N:5]=[C:4]([CH3:24])[N:3]=1.CC1(C)C(C)(C)OB([C:33]2[C:42]3[C:37](=[CH:38][CH:39]=[CH:40][CH:41]=3)[C:36]([C:43]([O:45][CH3:46])=[O:44])=[CH:35][CH:34]=2)O1.C(=O)([O-])[O-].[Na+].... | 2 |
ONC(=N)C=1NC=CC1.FC1=CC=C(C(=O)N2CC(CC(C2)(C)C)C(=O)[O-])C=C1.[Li+]>CCN(CC)CC.O1CCOCC1.Cl.CN(CCCN=C=NCC)C.ON1N=NC2=C1N=CC=C2>CC1(CN(CC(C1)C1=NC(=NO1)C=1NC=CC1)C(=O)C1=CC=C(C=C1)F)C | 3 |
[Cl:1][C:2]1[CH:3]=[C:4]([NH:10][C:11]2[N:16]=[C:15]([S:17][C:18]3[CH:23]=[C:22]([CH3:24])[CH:21]=[C:20]([CH3:25])[CH:19]=3)[CH:14]=[CH:13][N:12]=2)[CH:5]=[C:6]([Cl:9])[C:7]=1[OH:8].NC1C=C(Cl)C(O)=C(Cl)C=1.ClC1N=C(SC2C=C(C)C=C(C)C=2)C=CN=1.C1(P(C2C=CC=CC=2)C2C=CC=CC=2)C=CC=CC=1.O[CH2:72][CH2:73][N:74]1[CH2:78][CH2:77][... | 1 |
NC=1SC(=C(N1)C)C(=O)NCC1=CC=CC=C1>>N(=[N+]=[N-])C=1SC(=C(N1)C)C(=O)NCC1=CC=CC=C1 | 5 |
C(C)(C)(C)[Si](C)(C)Cl.ClC=1C=C(C=CC1)C(O)C=1N=CSC1C>>[Si](C)(C)(C(C)(C)C)OC(C=1N=CSC1C)C1=CC(=CC=C1)Cl | 5 |
ClC1=C(CN(C(OCC)=O)C2=C(C=C(C=C2C(F)(F)F)N)N)C=CC=C1>CCO[H].[H-].[Na+]>NC1=CC2=C(N(C(N2)=O)CC2=C(C=CC=C2)Cl)C(=C1)C(F)(F)F | 3 |
Cl.[Cl:2][C:3]1[CH:4]=[C:5]([NH:10][C:11]2[C:16]([NH:17][NH2:18])=[N:15][C:14]3=[N:19][O:20][N:21]=[C:13]3[N:12]=2)[CH:6]=[CH:7][C:8]=1[F:9].[NH:22]1[C:30]2[C:25](=[CH:26][CH:27]=[CH:28][CH:29]=2)[C:24]([CH:31]=O)=[CH:23]1>>[Cl:2][C:3]1[CH:4]=[C:5]([NH:10][C:11]2[C:16]([NH:17][N:18]=[CH:31][C:24]3[C:25]4[C:30](=[CH:29]... | 2 |
ClC(Cl)(OC(OC(Cl)(Cl)Cl)=O)Cl.Cl.CNO.COC1=CC=C(C=C1)C=1N=C(SC1C1=CC=C(C=C1)OC)C1CCNCC1>>COC1=CC=C(C=C1)C=1N=C(SC1C1=CC=C(C=C1)OC)C1CCN(CC1)C(N(C)O)=O | 5 |
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