smiles stringlengths 15 6.12k | source_id int64 1 5 |
|---|---|
COC(C=CC1=C(C=C(C=C1)F)NCCC)=O>>FC1=CC(=C(C=C1)C=CC(=O)O)NCCC | 5 |
C(C)(=O)NC=1C=C(C=CC1)O.N1(CCCCC1)[C@H]1[C@@H](CC2=CC=CC=C12)O>>N1(CCCCC1)[C@@H]1[C@H](C2=CC=CC=C2C1)OC=1C=C(C=CC1)NC(C)=O | 5 |
BrC(CC)Cl.C(C1=CC=CC=C1)OC(=O)NCC1=CC(=C(C=C1)OC)O>C([O-])([O-])=O.[K+].[K+].C(C)C(=O)C>C(C1=CC=CC=C1)OC(=O)NCC1=CC(=C(C=C1)OC)OCCCCl | 3 |
C(=O)(OCC)C=1OC2=C(C(C1)=O)C=CC=C2COC2=CC=C(C=C2)OCC2=NC1=CC=CC=C1C=C2>O.CCO[H].C(O)([O-])=O.[Na+]>C(=O)(O)C=1OC2=C(C(C1)=O)C=CC=C2COC2=CC=C(C=C2)OCC2=NC1=CC=CC=C1C=C2 | 3 |
C(C1=CC=CC=C1)Br.C(#CCCC)O>C1CCCO1.[H-].[Na+]>C(C1=CC=CC=C1)OCCCC#C | 3 |
Cl.C(C)(C)(C)N1N=C2C(NC3(CC2=C1)CCNCC3)=O.C(C)(C)(C)NC1=NC=CC2=CC=C(C=C12)C(=O)O>N(C)(C)C=O.CCN(CC)CC.CCCP1(=O)OP(=O)(OP(=O)(O1)CCC)CCC>C(C)(C)(C)N1N=C2C(NC3(CC2=C1)CCN(CC3)C(=O)C3=CC=C1C=CN=C(C1=C3)NC(C)(C)C)=O | 3 |
C1(=C(C=CC=C1)Br)O[H].FC1=CC=C(C=C1)CCO>>FC1=CC=C(C=C1)CCOC1=C(C=CC=C1)Br | 5 |
NC1=C(C(=O)O)C=C(C=C1)Br.CN=C=S>>BrC=1C=C2C(N(C(NC2=CC1)=S)C)=O | 5 |
[Cl:1][C:2]1[CH:7]=[C:6]([CH3:8])[CH:5]=[CH:4][C:3]=1[OH:9].C(N(CC)CC)C.[C:17](Cl)(=[O:22])[C:18]([CH3:21])([CH3:20])[CH3:19]>O1CCCC1>[CH3:19][C:18]([CH3:21])([CH3:20])[C:17]([O:9][C:3]1[CH:4]=[CH:5][C:6]([CH3:8])=[CH:7][C:2]=1[Cl:1])=[O:22] | 1 |
[N:1]1[CH:6]=[C:5](C#N)[CH:4]=[N:3][CH:2]=1.[N:9]1C=CC=C[CH:10]=1.[SH:15][CH:16]([CH3:20])[C:17](O)=[O:18]>C(O)C>[CH3:20][C:16]1[S:15][C:10]([C:2]2[N:1]=[CH:6][CH:5]=[CH:4][N:3]=2)=[N:9][C:17]=1[OH:18] | 2 |
FC1=CC=C(C=C1)B(O)O.ClC1=CC=NC=2NC3=C(C21)CNCC3>O.[Pd+2].[O-]C(=O)C.[O-]C(=O)C.C([O-])([O-])=O.[K+].[K+].O1CCOCC1.COC1=C(C(=CC=C1)OC)C1=C(C=CC=C1)P(C1CCCCC1)C1CCCCC1>FC1=CC=C(C=C1)C1=CC=NC=2NC3=C(C21)CNCC3 | 3 |
COC(=O)C=1SC(=CC1N(C(=O)[C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@H](CC1)O)Br.O1CCOC12CC=C(CC2)B(O)O>N(C)(C)C=O.C([O-])([O-])=O.[Na+].[Na+]>COC(=O)C=1SC(=CC1N(C(=O)[C@@H]1CC[C@H](CC1)C)[C@@H]1CC[C@H](CC1)O)C1=CCC2(OCCO2)CC1 | 3 |
[CH3:1][O:2][C:3]([C@@H:5]1[CH2:9][C:8](=[O:10])[CH2:7][C@@H:6]1[C:11]([O:13][CH3:14])=[O:12])=[O:4].C([O-])([O-])=O.[Ca+2].CN(C=O)C>C1COCC1>[CH3:14][O:13][C:11]([CH:6]1[CH2:7][C:8](=[O:10])[CH:9]=[C:5]1[C:3]([O:2][CH3:1])=[O:4])=[O:12] | 1 |
Br[C:2]1[CH:3]=[C:4]2[C:9](=[CH:10][C:11]=1[O:12][CH3:13])[O:8][C:7](=[O:14])[CH2:6][CH2:5]2.[CH3:15][N:16]1[C:24]2[C:19](=[CH:20][C:21](B(O)O)=[CH:22][CH:23]=2)[CH:18]=[N:17]1.C(=O)([O-])[O-:29].[K+].[K+].[OH-].[Na+].Cl>C(COC)OC.C1C=CC([P]([Pd]([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)([P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)[P](C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)(C2C=CC=CC=2)C2C=CC=CC=2)=CC=1.O>[OH:8][C:9]1[CH:10]=[C:11]([O:12][CH3:13])[C:2]([C:21]2[CH:20]=[C:19]3[C:24](=[CH:23][CH:22]=2)[N:16]([CH3:15])[N:17]=[CH:18]3)=[CH:3][C:4]=1[CH2:5][CH2:6][C:7]([OH:14])=[O:29] | 1 |
[CH3:1][C:2]([OH:15])([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14])[CH3:3].C(N(CC)CC)C.[Br:23][CH:24]([CH3:28])[C:25](Br)=[O:26]>C1(C)C=CC=CC=1>[Br:23][CH:24]([CH3:28])[C:25]([O:15][C:2]([CH3:1])([CH2:4][CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10][CH2:11][CH2:12][CH2:13][CH3:14])[CH3:3])=[O:26] | 1 |
O=C([C@H](CC1=CC=C(C=C1)C1=C(C=CC=C1)NC(=O)C1CCOCC1)NC(=O)[C@@H]1CC[C@H](CC1)CNC(OC(C)(C)C)=O)NC1=CC=C(C=C1)C=1N=NNN1>C1CCCO1.Cl.O1CCOCC1>Cl.NC[C@@H]1CC[C@H](CC1)C(=O)N[C@@H](CC1=CC=C(C=C1)C1=C(C=CC=C1)NC(=O)C1CCOCC1)C(NC1=CC=C(C=C1)C=1N=NNN1)=O | 3 |
[CH:1]([C:4]1[C:5](=[O:21])[NH:6][C:7](=[O:20])[NH:8][C:9]=1[C:10](=[O:19])[C:11]1[CH:16]=[C:15]([CH3:17])[CH:14]=[C:13]([CH3:18])[CH:12]=1)([CH3:3])[CH3:2].Cl[CH2:23][N:24]1[C:28]2[CH:29]=[CH:30][CH:31]=[CH:32][C:27]=2[N:26]=[N:25]1>>[N:24]1([CH2:23][N:8]2[C:9]([C:10](=[O:19])[C:11]3[CH:12]=[C:13]([CH3:18])[CH:14]=[C:15]([CH3:17])[CH:16]=3)=[C:4]([CH:1]([CH3:3])[CH3:2])[C:5](=[O:21])[NH:6][C:7]2=[O:20])[C:28]2[CH:29]=[CH:30][CH:31]=[CH:32][C:27]=2[N:26]=[N:25]1 | 1 |
OCC1=CC(NC=C1)=O>>BrCC1=CC(NC=C1)=O | 5 |
[CH3:1][C:2]1[C:6]([C:7]2[CH:8]=[C:9]3[C:13](=[CH:14][CH:15]=2)[NH:12][C:11](=[O:16])[C:10]3(O)[C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)=[C:5]([CH3:24])[O:4][N:3]=1.N1C=CC=CC=1.O=S(Cl)[Cl:33]>C1COCC1>[Cl:33][C:10]1([C:17]2[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=2)[C:9]2[C:13](=[CH:14][CH:15]=[C:7]([C:6]3[C:2]([CH3:1])=[N:3][O:4][C:5]=3[CH3:24])[CH:8]=2)[NH:12][C:11]1=[O:16] | 1 |
C(C1=CC=CC=C1)OC(NCCBr)=O.COC(C1=C(C(=CC=C1)F)NC(=O)OC(C)(C)C)=O>N(C)(C)C=O.[I-].[Na+].[H-].[Na+]>C(C1=CC=CC=C1)OC(=O)NCCN(C1=C(C(=O)O)C=CC=C1F)C(=O)OC(C)(C)C | 3 |
C(OC([NH:8][CH:9]([CH2:22][O:23][C:24]([NH:26][NH2:27])=[O:25])[CH2:10][O:11][C:12]1[C:16]2[CH:17]=[C:18]([Cl:21])[CH:19]=[CH:20][C:15]=2[O:14][N:13]=1)=O)(C)(C)C>CC(O)C.Cl>[ClH:21].[NH2:8][CH:9]([CH2:22][O:23][C:24]([NH:26][NH2:27])=[O:25])[CH2:10][O:11][C:12]1[C:16]2[CH:17]=[C:18]([Cl:21])[CH:19]=[CH:20][C:15]=2[O:14][N:13]=1 | 1 |
N1C=NC2=C1C=CC(=C2)C(=O)NN.COC1=C(C=CC=C1OC)CCC(=O)Cl>>COC1=C(CCC2=NN=C(S2)C2=CC3=C(NC=N3)C=C2)C=CC=C1OC | 5 |
O=C1C(=C(N=C(N1)C1=CC=CC=C1)C1=CC=C(C=C1)OC1=CC=CC=C1)C#N>>ClC1=NC(=NC(=C1C#N)C1=CC=C(C=C1)OC1=CC=CC=C1)C1=CC=CC=C1 | 5 |
C1(=CC=CC=C1)C1CCNCC1.C(C)(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1OC(C)=O)N1C2=NC(=NC(=C2N=C1)Cl)Cl)COC(C)=O>O1CCOCC1.C(C)(C)N(C(C)C)CC>C(C)(=O)OC[C@H]1O[C@H]([C@@H]([C@@H]1OC(C)=O)OC(C)=O)N1C2=NC(=NC(=C2N=C1)N1CCC(CC1)C1=CC=CC=C1)Cl | 3 |
[NH2:1][C:2]1[CH:7]=[C:6]([Cl:8])[CH:5]=[CH:4][C:3]=1[OH:9].C1([O:16][C:17](=O)[NH:18][C:19]2[CH:24]=[N:23][C:22]([C:25]#[N:26])=[CH:21][N:20]=2)C=CC=CC=1>O1CCOCC1>[Cl:8][C:6]1[CH:5]=[CH:4][C:3]([OH:9])=[C:2]([NH:1][C:17]([NH:18][C:19]2[CH:24]=[N:23][C:22]([C:25]#[N:26])=[CH:21][N:20]=2)=[O:16])[CH:7]=1 | 2 |
C1[C@H](C)O1.CC1(OB(OC1(C)C)C=1C=NNC1)C>CC#N.C(=O)([O-])[O-].[Cs+].[Cs+]>FC=1C=C(C=CC1NC1=NC=C(C(=N1)C=1C=NN(C1)C[C@H](C)O)C(F)(F)F)S(=O)(=O)N | 3 |
NO.COC(=O)C1=CC=C2C=CN(C2=C1)CC1=CC=C(C=C1)OC(F)F>>ONC(=O)C1=CC=C2C=CN(C2=C1)CC1=CC=C(C=C1)OC(F)F | 5 |
[C:1]1([C:7]2[C:15]3[C:10](=[CH:11][C:12]([C:16]([O:18][CH3:19])=[O:17])=[CH:13][CH:14]=3)[N:9](C(OC(C)(C)C)=O)[CH:8]=2)[CH:6]=[CH:5][CH:4]=[CH:3][CH:2]=1.[C:27]([OH:33])([C:29]([F:32])([F:31])[F:30])=[O:28]>C(Cl)Cl>[OH:33][C:27]([C:29]([F:32])([F:31])[F:30])=[O:28].[C:1]1([C:7]2[C:15]3[C:10](=[CH:11][C:12]([C:16]([O:18][CH3:19])=[O:17])=[CH:13][CH:14]=3)[NH:9][CH:8]=2)[CH:2]=[CH:3][CH:4]=[CH:5][CH:6]=1 | 1 |
[CH3:1][C:2]1([CH3:9])[CH2:7][C:6](=[O:8])[CH2:5][CH2:4][O:3]1.[Li+].CC([N-]C(C)C)C.[CH:18]1([C:21](Cl)=[O:22])[CH2:20][CH2:19]1>C1(C)C=CC=CC=1>[CH:18]1([C:21]([CH:5]2[CH2:4][O:3][C:2]([CH3:9])([CH3:1])[CH2:7][C:6]2=[O:8])=[O:22])[CH2:20][CH2:19]1 | 2 |
[C:1]([C:4]1[N:8]2[C:9](=[O:23])[CH:10]=[C:11]([CH2:13][N:14]3[CH:18]=[CH:17][C:16]([C:19]([F:22])([F:21])[F:20])=[N:15]3)[N:12]=[C:7]2[S:6][C:5]=1[CH3:24])(=[O:3])[CH3:2].[Na]>CO>[OH:3][CH:1]([C:4]1[N:8]2[C:9](=[O:23])[CH:10]=[C:11]([CH2:13][N:14]3[CH:18]=[CH:17][C:16]([C:19]([F:21])([F:20])[F:22])=[N:15]3)[N:12]=[C:7]2[S:6][C:5]=1[CH3:24])[CH3:2] | 2 |
C(C)S(=O)(=O)C=1C=CC(=NC1C1=NC2=C(C=NC(=C2)C(F)(F)F)N1C)C(=O)OC>CCO[H].[OH-].[Na+]>C(C)S(=O)(=O)C=1C=CC(=NC1C1=NC2=C(C=NC(=C2)C(F)(F)F)N1C)C(=O)O | 3 |
[NH2:1][C:2]1[O:6][C:5]([CH:7]([NH:18]C(=O)OC(C)(C)C)[C:8]2[CH:13]=[CH:12][CH:11]=[C:10]([C:14]([F:17])([F:16])[F:15])[CH:9]=2)=[N:4][N:3]=1.[ClH:26]>ClCCl.O1CCOCC1>[ClH:26].[NH2:18][CH:7]([C:8]1[CH:13]=[CH:12][CH:11]=[C:10]([C:14]([F:17])([F:16])[F:15])[CH:9]=1)[C:5]1[O:6][C:2]([NH2:1])=[N:3][N:4]=1 | 2 |
BrCC(=O)C1=CC=CC=C1.FC(OC=1C=C(C=O)C=CC1)(F)F.NC1=C(C=CC=C1)NC[C@H](C(F)(F)F)O>N(C)(C)C=O.C(C)(C)N(C(C)C)CC.C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+]>FC([C@@H](CN1C(CN(C2=CC=CC=C12)CC1=CC(=CC=C1)OC(F)(F)F)C1=CC=CC=C1)O)(F)F | 3 |
C(=O)([O-])[O-].[K+].[K+].[Na].[H][H].CI.C(I)CC.[CH2:16](I)[C:17]1[CH:22]=[CH:21][CH:20]=[CH:19][CH:18]=1.[CH2:24]([N:26](CC)CC)[CH3:25]>>[N:26]1[C:22]2[C:17](=[CH:18][CH:19]=[CH:20][CH:21]=2)[CH:16]=[CH:25][CH:24]=1 | 1 |
[Cr+6].[Cr:2](O[Cr]([O-])(=O)=O)([O-])(=O)=O.[K+].[K+].[C:13]([OH:16])(=[O:15])[CH3:14]>O>[C:13]([O-:16])(=[O:15])[CH3:14].[Cr+6:2].[C:13]([O-:16])(=[O:15])[CH3:14].[C:13]([O-:16])(=[O:15])[CH3:14].[C:13]([O-:16])(=[O:15])[CH3:14].[C:13]([O-:16])(=[O:15])[CH3:14].[C:13]([O-:16])(=[O:15])[CH3:14] | 1 |
N1C=CC=2C1=NC=CC2NC2=C(SC=C2)C(=O)Cl.COC1=C(C=CC=C1)C(CN(C)C)N>ClCCl.C(C)(C)N(C(C)C)CC>CN(CC(C1=C(C=CC=C1)OC)NC(=O)C=1SC=CC1NC1=C2C(=NC=C1)NC=C2)C | 3 |
CS(N)(=O)=[O:3].[CH3:6][C:7]([OH:10])(C)[CH3:8].[NH2:11][C:12]1[C:13]2[CH:28]=C(C=C)[S:26][C:14]=2[N:15]=[C:16]([C:18]2[CH:19]=[C:20]([CH:23]=[CH:24][CH:25]=2)[C:21]#[N:22])[N:17]=1.S([O-])([O-])=O.[Na+].[Na+]>CC(C)=O.O>[NH2:11][C:12]1[C:13]2[CH:28]=[C:6]([CH:7]([OH:10])[CH2:8][OH:3])[S:26][C:14]=2[N:15]=[C:16]([C:18]2[CH:19]=[C:20]([CH:23]=[CH:24][CH:25]=2)[C:21]#[N:22])[N:17]=1 | 2 |
ClC1=C(C=O)C=CC=C1>>ClC1=C(C=CC=C1)C=CC(C=CC1=C(C=CC=C1)Cl)=O | 5 |
N(=[N+]=[N-])CC1(CC1)C1=C(C(=NO1)C1=CC=C(C=C1)O)C1=CC=CC=C1>CO[H].[HH].[Pd]>NCC1(CC1)C1=C(C(=NO1)C1=CC=C(C=C1)O)C1=CC=CC=C1 | 3 |
C(C)OC(CC1CCC2=CC(=CC=C12)OC)=O>>IC1=C(C=C2CCC(C2=C1)CC(=O)OCC)OC | 5 |
[CH3:1][CH:2]([CH3:17])[C@@H:3]([NH:6][C:7]1[CH:12]=[CH:11][C:10]([C:13]([F:16])([F:15])[F:14])=[CH:9][CH:8]=1)[CH2:4][NH2:5].[C:18]1([CH2:24][C:25]([OH:27])=[O:26])[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=1.Cl.C(N=C=NCCCN(C)C)C.[OH2:40].ON1C2C=CC=CC=2N=N1.C(N(CC)CC)C>C(Cl)Cl>[F:14][C:13]([F:16])([F:15])[C:10]([OH:26])=[O:40].[CH3:1][CH:2]([CH3:17])[C@@H:3]([NH:6][C:7]1[CH:12]=[CH:11][C:10]([C:13]([F:14])([F:15])[F:16])=[CH:9][CH:8]=1)[CH2:4][NH:5][C:25](=[O:27])[CH2:24][C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=1 | 1 |
[N:1]1([CH2:6][CH:7]2[CH2:12][O:11][CH2:10][CH2:9][NH:8]2)[CH2:5][CH2:4][CH2:3][CH2:2]1.[S:13]1[CH:17]=[CH:16][CH:15]=[C:14]1[CH2:18][C:19]([Cl:21])=[O:20]>C(N(CC)CC)C>[ClH:21].[N:1]1([CH2:6][CH:7]2[CH2:12][O:11][CH2:10][CH2:9][N:8]2[C:19](=[O:20])[CH2:18][C:14]2[S:13][CH:17]=[CH:16][CH:15]=2)[CH2:2][CH2:3][CH2:4][CH2:5]1 | 1 |
FC1=C(C=CC(=C1)[N+](=O)[O-])N1CCC(CC1)CCN1C(C2=CC=CC=C2C1=O)=O>>FC1=C(C=CC(=C1)[N+](=O)[O-])N1CCC(CC1)CCN | 5 |
[Br:1][C:2]1[CH:3]=[CH:4][C:5](Cl)=[N:6][CH:7]=1.[NH:9]1[CH2:12][CH2:11][CH2:10]1.N1C=CC=CC=1>CC(N(C)C)=O>[N:9]1([C:5]2[CH:4]=[CH:3][C:2]([Br:1])=[CH:7][N:6]=2)[CH2:12][CH2:11][CH2:10]1 | 1 |
C(C)N1CCN(CC1)C(=O)N(CC1=NC=C(C=C1)C(=O)NNC(C(F)(F)F)=O)C1=CC(=CC=C1)F>C1CCCO1.CC[N+](CC)(CC)S(=O)(=O)N=C([O-])OC>C(C)N1CCN(CC1)C(=O)N(CC1=NC=C(C=C1)C=1OC(=NN1)C(F)(F)F)C1=CC(=CC=C1)F | 3 |
COC=1C=CC2=C(C=C(O2)C=2C=CC(=NC2)NC)C1>>CNC1=CC=C(C=N1)C=1OC2=C(C1)C=C(C=C2)O | 5 |
C12(CC3CC(CC(C1)C3)C2)N.COC(=O)C1=CC=C(C=C1)N1N=CC(=C1SCCC)C(=O)O>>C12(CC3CC(CC(C1)C3)C2)NC(=O)C=2C=NN(C2SCCC)C2=CC=C(C(=O)OC)C=C2 | 5 |
CC1(OC(=O)CC(=O)O1)C.C(C)(C)(C)OC(=O)N([C@@H](C(=O)O)CC1=CC(=C(C=C1)Cl)Cl)C>C1(=CC=CC=C1)C.C1(=CC=NC=C1)N(C)C.COC(C)(C)C.C1(CCCCC1)N=C=NC1CCCCC1>COC(CC([C@@H](CC1=CC(=C(C=C1)Cl)Cl)N(C)C(=O)OC(C)(C)C)=O)=O | 3 |
[NH2:1][NH:2][C:3]([NH2:5])=[S:4].[CH2:6](Cl)[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1.C[CH:15]1[C:21](=[O:22])O[C:18](=O)[CH:17]=[CH:16]1.[CH2:23](N(CC)CC)C.C[O-].[Na+]>CC(O)C.CO.C(OCC)(=O)C.C(O)(=O)C>[CH2:6]([S:4][C:3]1[N:5]=[C:18]2[CH:17]=[C:16]([CH3:23])[CH:15]=[C:21]([OH:22])[N:1]2[N:2]=1)[C:7]1[CH:12]=[CH:11][CH:10]=[CH:9][CH:8]=1 | 1 |
BrC1=CC(=C(C=C1)Cl)F.CC(C)(C)[S@@](=O)/N=C/C=1C=NN(C1)C>C1CCCO1.[Mg].BrCCBr>ClC1=C(C=C(C=C1)[C@H](N[S@](=O)C(C)(C)C)C=1C=NN(C1)C)F | 3 |
NC=1SC=C(N1)C#N>>NC=1SC(=C(N1)C#N)Br | 5 |
ClC1=CC=C(C=C1)B(O)O.COC(C1=C(C=CC(=C1)Br)N)=O>C1(=CC=CC=C1)C.c1ccc(cc1)[P](c2ccccc2)(c3ccccc3)[Pd]([P](c4ccccc4)(c5ccccc5)c6ccccc6)([P](c7ccccc7)(c8ccccc8)c9ccccc9)[P](c1ccccc1)(c1ccccc1)c1ccccc1>COC(=O)C=1C=C(C=CC1N)C1=CC=C(C=C1)Cl | 3 |
[C:1]1([C:30]2[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=2)[CH:6]=[CH:5][C:4]([C:7]2[N:8]([CH2:19][CH2:20][CH2:21][NH:22]C(=O)OC(C)(C)C)[C:9](=[N:12][C:13]3[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=3)[S:10][CH:11]=2)=[CH:3][CH:2]=1.Cl.O>O1CCOCC1>[NH2:22][CH2:21][CH2:20][CH2:19][N:8]1[C:7]([C:4]2[CH:5]=[CH:6][C:1]([C:30]3[CH:35]=[CH:34][CH:33]=[CH:32][CH:31]=3)=[CH:2][CH:3]=2)=[CH:11][S:10][C:9]1=[N:12][C:13]1[CH:18]=[CH:17][CH:16]=[CH:15][CH:14]=1 | 1 |
ClC1=C(C=CC=C1)CCNC(CCSCC(=O)O)=O>>ClC1=C(C=CC=C1)CCNCCCSCCO | 5 |
C1(=CCCCC1)B(O)O.C(C)(C)(C)O[C@H](C(=O)OCC)C1=C(C2=CC=CC=C2C=C1C)Cl>O.C1CCCO1.P(=O)([O-])([O-])[O-].[K+].[K+].[K+].CC(C)(C)OC.COC1=C(C(=CC=C1)OC)C2=CC=CC=C2P(C3CCCCC3)C4CCCCC4.C1=CC=C([C-]=C1)CCN.Cl[Pd+]>C(C)(C)(C)O[C@H](C(=O)OCC)C1=C(C2=CC=CC=C2C=C1C)C1=CCCCC1 | 3 |
NC=1C(NC(NC1)=O)=O.ClC1=C(C=NC2=NC(=C(C=C12)OCC)C)C(=O)OCC>CCO[H]>O.O.Cl.OC1=NC=C(C(=N1)O)NC1=C(C=NC2=NC(=C(C=C12)OCC)C)C(=O)OCC.C(C)OC(=O)C=1C=NC2=NC(=C(C=C2C1NC=1C(=NC(=NC1)O)O)OCC)C.O.O | 3 |
ClCCC(=O)Cl.ClC1=CC(=CC=C1)Cl>[Al](Cl)(Cl)Cl>ClCC(CC1=C(C=C(C=C1)Cl)Cl)=O | 3 |
C(N(CCCC)CCCC)CCC.[F:14][C:15]([F:27])([F:26])[CH:16]([C:22]([F:25])([F:24])[F:23])[C:17](OCCl)=O>>[F:14][C:15]([F:27])([F:26])[C:16]([C:22]([F:25])([F:24])[F:23])=[CH2:17] | 1 |
O1CCOC2=C1C=CC(=C2)CN[C@H]2CC[C@H](N(C2)C(=O)OC(C)(C)C)C(=O)NC2=CC=NC1=CC=C(N=C21)OC>>O1CCOC2=C1C=CC(=C2)CN(C2CC[C@H](NC2)C(=O)NC2=CC=NC1=CC=C(N=C21)OC)C | 5 |
[OH:1][C@@H:2]1[CH2:6][CH2:5][CH2:4][C@H:3]1[C:7]([O:9]C)=O.O.[NH2:12][NH2:13]>CC(O)C>[OH:1][C@@H:2]1[CH2:6][CH2:5][CH2:4][C@H:3]1[C:7]([NH:12][NH2:13])=[O:9] | 1 |
CN(S(=O)(=O)C)C.FC(C=1C=C(C=CC1)\C=N\C(OC(C)(C)C)=O)(F)F>C1CCCO1.C(CCC)[Li].CCCCCC>CN(S(=O)(=O)CC(C1=CC(=CC=C1)C(F)(F)F)NC(OC(C)(C)C)=O)C | 3 |
[CH:1]1([NH:7][C:8]2[CH:18]=[CH:17][C:11]([C:12]([O:14][CH2:15][CH3:16])=[O:13])=[CH:10][C:9]=2[N+:19]([O-])=O)[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1.C1CCCCC=1>C(O)C.[Pd]>[NH2:19][C:9]1[CH:10]=[C:11]([CH:17]=[CH:18][C:8]=1[NH:7][CH:1]1[CH2:6][CH2:5][CH2:4][CH2:3][CH2:2]1)[C:12]([O:14][CH2:15][CH3:16])=[O:13] | 1 |
COC1=CC(=C(C=C1)NS(=O)(=O)C1=CC(=C(OCC(=O)OCCS(=O)(=O)C2=CC=C(C=C2)C)C=C1)OCC(=O)OCCS(=O)(=O)C1=CC=C(C=C1)C)[N+](=O)[O-]>>NC1=C(C=CC(=C1)OC)NS(=O)(=O)C1=CC(=C(OCC(=O)OCCS(=O)(=O)C2=CC=C(C=C2)C)C=C1)OCC(=O)OCCS(=O)(=O)C1=CC=C(C=C1)C | 5 |
C(C1=CC=CC=C1)(C1=CC=CC=C1)NC(C(C)=O)(C)C>BrBr.Cl.[OH-].[Na+].C(C)(=O)O>BrCC(C(C)(C)NC(C1=CC=CC=C1)C1=CC=CC=C1)=O | 3 |
C(C1=CC=CC=C1)N1C[C@H](CC1)NC1=CC(=C(C=C1F)S(=O)(=O)N(C(OC(C)(C)C)=O)C=1N=CSC1)F>C=O.C(=O)(C(F)(F)F)O.[OH-].[Na+].C(C)(=O)O[BH-](OC(C)=O)OC(C)=O.[Na+].[Cl-].[NH4+]>FC(C(=O)O)(F)F.C(C1=CC=CC=C1)N1C[C@H](CC1)N(C1=CC(=C(C=C1F)S(=O)(=O)NC=1N=CSC1)F)C | 3 |
C1(=CC=CC=C1)C1CNCC1.ClC1=C(C=CC=C1)C1=C(C=NO1)C(=O)O>>ClC1=C(C=CC=C1)C1=C(C=NO1)C(=O)N1CC(CC1)C1=CC=CC=C1 | 5 |
[CH2:1]([CH:4]1[C:13]2[N:12]=[C:11]([O:14][CH3:15])[CH:10]=[CH:9][C:8]=2[CH2:7][C:6]2([O:19][CH2:18][CH2:17][O:16]2)[CH2:5]1)[CH:2]=[CH2:3].[H][H]>CCO.[Pd]>[CH3:15][O:14][C:11]1[CH:10]=[CH:9][C:8]2[CH2:7][C:6]3([O:19][CH2:18][CH2:17][O:16]3)[CH2:5][CH:4]([CH2:1][CH2:2][CH3:3])[C:13]=2[N:12]=1 | 1 |
Cl.Cl.[Cl:3][C:4]1[C:8]([NH2:9])=[CH:7][N:6]([C:10]2[CH:11]=[N:12][CH:13]=[CH:14][CH:15]=2)[N:5]=1.C(N(CC)CC)C.[Cl:23][CH2:24][CH2:25][CH2:26][C:27](Cl)=[O:28].O>ClCCl>[Cl:23][CH2:24][CH2:25][CH2:26][C:27]([NH:9][C:8]1[C:4]([Cl:3])=[N:5][N:6]([C:10]2[CH:11]=[N:12][CH:13]=[CH:14][CH:15]=2)[CH:7]=1)=[O:28] | 2 |
C(CCCCl)(Cl)=O.NC1=NNC=C1>>ClCCCC(=O)NC1=NN(C=C1)C(CCCCl)=O | 5 |
C(C)(C)(C)OC(N[C@@H](C)[C@H]1CNCC1)=O.C1(CC1)N1C(NC(C2=CC(=C(C(=C12)C(F)F)F)F)=O)=O>>C(C)(C)(C)OC(N[C@@H](C)[C@H]1CN(CC1)C1=C(C=C2C(NC(N(C2=C1C(F)F)C1CC1)=O)=O)F)=O | 5 |
[Br:1][C:2]1[CH:17]=[C:16]([N+:18]([O-:20])=[O:19])[CH:15]=[CH:14][C:3]=1[O:4][C:5]1[CH:6]=[CH:7][C:8](SC)=[C:9](O)[CH:10]=1.Br[CH:22]([CH3:28])[C:23]([O:25][CH2:26][CH3:27])=[O:24].C[S:30]([CH3:32])=O.O>CCCCCC.C(OCC)(=O)C>[CH2:26]([O:25][C:23](=[O:24])[CH:22]([S:30][C:32]1[CH:6]=[C:5]([O:4][C:3]2[CH:14]=[CH:15][C:16]([N+:18]([O-:20])=[O:19])=[CH:17][C:2]=2[Br:1])[CH:10]=[CH:9][C:8]=1[CH3:7])[CH3:28])[CH3:27] | 1 |
[Cl-].O[NH3+:3].[C:4](=[O:7])([O-])[OH:5].[Na+].CS(C)=O.[OH:13][C:14]([CH3:54])([CH3:53])[CH2:15][O:16][C@H:17]1[CH2:22][CH2:21][C@H:20]([N:23]2[C:28](=[O:29])[C:27]([CH2:30][C:31]3[CH:36]=[CH:35][C:34]([C:37]4[C:38]([C:43]#[N:44])=[CH:39][CH:40]=[CH:41][CH:42]=4)=[C:33]([CH3:45])[CH:32]=3)=[C:26]([CH2:46][CH2:47][CH3:48])[N:25]3[N:49]=[C:50]([CH3:52])[N:51]=[C:24]23)[CH2:19][CH2:18]1>C(OCC)(=O)C>[OH:13][C:14]([CH3:53])([CH3:54])[CH2:15][O:16][C@H:17]1[CH2:22][CH2:21][C@H:20]([N:23]2[C:28](=[O:29])[C:27]([CH2:30][C:31]3[CH:36]=[CH:35][C:34]([C:37]4[CH:42]=[CH:41][CH:40]=[CH:39][C:38]=4[C:43]4[NH:3][C:4](=[O:7])[O:5][N:44]=4)=[C:33]([CH3:45])[CH:32]=3)=[C:26]([CH2:46][CH2:47][CH3:48])[N:25]3[N:49]=[C:50]([CH3:52])[N:51]=[C:24]23)[CH2:19][CH2:18]1 | 1 |
CN([P:4]([C:12]1[CH:17]=[CH:16][C:15]([CH3:18])=[CH:14][CH:13]=1)[C:5]1[CH:10]=[CH:9][C:8]([CH3:11])=[CH:7][CH:6]=1)C.[ClH:19]>>[C:8]1([CH3:11])[CH:9]=[CH:10][C:5]([P:4]([C:12]2[CH:17]=[CH:16][C:15]([CH3:18])=[CH:14][CH:13]=2)[Cl:19])=[CH:6][CH:7]=1 | 1 |
COC1=C(C(=NC=2N1N=C(C2C2=CC=CC=C2)C2=CC=CC=C2)NC2=NN(C(=C2)N)CC2=CC=C(C=C2)OC)C2=CC=C(C=C2)OC>O.CO[H].[OH-].[Na+].C(C)(=O)OCC>NC1=CC(=NN1CC1=CC=C(C=C1)OC)NC=1NC=2N(C(C1C1=CC=C(C=C1)OC)=O)N=C(C2C2=CC=CC=C2)C2=CC=CC=C2 | 3 |
CN1CCNCC1.BrC1=CC(=NC=C1)NC(CCCCl)=O>C1CCCO1.CCN(CC)CC>BrC1=CC(=NC=C1)NC(CCCN1CCN(CC1)C)=O | 3 |
[CH2:1]([C:3]1[O:4][CH:5]=[C:6]([CH2:8][N:9]2[C:14]3[CH:15]=[C:16]([C:18]4[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=4)[S:17][C:13]=3[C:12](=[O:24])[N:11]([CH:25]3[CH2:30][CH2:29][N:28](C(OC(C)(C)C)=O)[CH2:27][CH2:26]3)[C:10]2=[O:38])[N:7]=1)[CH3:2].[ClH:39]>O1CCOCC1>[ClH:39].[CH2:1]([C:3]1[O:4][CH:5]=[C:6]([CH2:8][N:9]2[C:14]3[CH:15]=[C:16]([C:18]4[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=4)[S:17][C:13]=3[C:12](=[O:24])[N:11]([CH:25]3[CH2:30][CH2:29][NH:28][CH2:27][CH2:26]3)[C:10]2=[O:38])[N:7]=1)[CH3:2] | 1 |
[CH3:1][NH2:2].Cl[C:4]1[C:9]([N+:10]([O-:12])=[O:11])=[CH:8][CH:7]=[C:6]([Cl:13])[N:5]=1>C1COCC1>[Cl:13][C:6]1[N:5]=[C:4]([NH:2][CH3:1])[C:9]([N+:10]([O-:12])=[O:11])=[CH:8][CH:7]=1 | 1 |
[ClH:1].CN(C)CCCN=C=NCC.C[N:14]([C:16]1[CH:21]=[CH:20][CH:19]=[CH:18][N:17]=1)[CH3:15].[C:22](#[N:24])[CH3:23].[N:25]1([CH:34]2[CH2:42][CH2:41][CH2:40][CH2:39]CCCC2)[CH2:33][CH2:32]CCCCCN1.[OH2:43]>>[Cl:1][C:18]1[N:17]=[C:16]2[NH:14][CH:15]=[C:23]([C:22]([N:24]3[CH:41]4[CH2:42][CH2:34][N:25]([CH2:39][CH2:40]4)[CH2:33][CH2:32]3)=[O:43])[C:21]2=[CH:20][CH:19]=1 | 1 |
C(C)(C)(C)OC(COC1=CC=CC2=C1CCCCC2=O)=O>CO[H].C(#N)[BH3-].[Na+].C(C)(=O)[O-].[NH4+]>C(C)(C)(C)OC(COC1=CC=CC2=C1CCCCC2N)=O | 3 |
C(C)(=O)OC1=CC=C(C2COC3=CC(=CC(=C3C2=O)C)OC(C)=O)C=C1>c1cnc[nH]1.CCO[H]>OC1=CC=C(C2COC3=CC(=CC(=C3C2=O)C)O)C=C1 | 3 |
C([O:8][C:9]([CH:11]1[CH2:16][CH2:15][CH2:14][N:13]([CH2:17][C:18]2[CH:23]=[CH:22][CH:21]=[CH:20][CH:19]=2)[CH2:12]1)=[O:10])C1C=CC=CC=1.[OH-].[Na+]>CO>[CH2:17]([N:13]1[CH2:14][CH2:15][CH2:16][CH:11]([C:9]([OH:10])=[O:8])[CH2:12]1)[C:18]1[CH:19]=[CH:20][CH:21]=[CH:22][CH:23]=1 | 1 |
Cl[CH2:2][C:3]([N:5]1[CH2:10][CH2:9][N:8]([CH2:11][C@:12]2([CH3:23])[O:16][C:15]3=[N:17][C:18]([N+:20]([O-:22])=[O:21])=[CH:19][N:14]3[CH2:13]2)[CH2:7][CH2:6]1)=[O:4].[Cl:24][C:25]1[CH:30]=[CH:29][C:28]([OH:31])=[CH:27][CH:26]=1.C(=O)([O-])[O-].[K+].[K+].CN(C=O)C>O>[Cl:24][C:25]1[CH:30]=[CH:29][C:28]([O:31][CH2:2][C:3]([N:5]2[CH2:10][CH2:9][N:8]([CH2:11][C@:12]3([CH3:23])[O:16][C:15]4=[N:17][C:18]([N+:20]([O-:22])=[O:21])=[CH:19][N:14]4[CH2:13]3)[CH2:7][CH2:6]2)=[O:4])=[CH:27][CH:26]=1 | 1 |
OC(CN)(C)C.NC1=C(C=C(CC2CCN(CC2)CC2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O)C=C1)Cl>C1CCCO1.ClC(=O)OC1=CC=C(C=C1)[N+](=O)[O-]>ClC1=C(C=CC(=C1)CC1CCN(CC1)CC1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)O)NC(=O)NCC(C)(C)O | 3 |
C(C)(C)(C)OC(=O)N1C(CCC1)C1=NC(=NO1)N1CCC(CC1)[C@@H](CCOC1=CC=C(C=C1)S(=O)(=O)C)C>Cl.O1CCOCC1>CS(=O)(=O)C1=CC=C(OCC[C@@H](C)C2CCN(CC2)C2=NOC(=N2)C2NCCC2)C=C1 | 3 |
[CH3:1][CH:2]1[C:7](=[O:8])[NH:6][C:5]2[CH:9]=[C:10]([CH:13]=[CH:14][N+:15]([O-])=O)[CH:11]=[CH:12][C:4]=2[O:3]1.S(=O)(=O)(O)O>[Pt](=O)=O.C(O)(=O)C>[CH3:1][CH:2]1[C:7](=[O:8])[NH:6][C:5]2[CH:9]=[C:10]([CH2:13][CH2:14][NH2:15])[CH:11]=[CH:12][C:4]=2[O:3]1 | 1 |
C(C)(C)(C)OC(NCCOC1=CC2=C(N(C(O2)=O)CC(=O)N2CCN(CC2)C2=CC(=C(C=C2)Cl)OC)C=C1)=O>Cl>NCCOC1=CC2=C(N(C(O2)=O)CC(=O)N2CCN(CC2)C2=CC(=C(C=C2)Cl)OC)C=C1 | 3 |
BrC=1C=CC=2N(C1)N=CC2>>CC1(OB(OC1(C)C)C=1C=CC=2N(C1)N=CC2)C | 5 |
C[Si](CCOCN(C1=CC(=NC=2N1N=CC2C=2C=NN(C2)C2=CC=CC=C2)C2CCC(CC2)(C(=O)OCCOC)OCCOC)COCC[Si](C)(C)C)(C)C>>C[Si](CCOCN(C1=C(C(=NC=2N1N=CC2C=2C=NN(C2)C2=CC=CC=C2)C2CCC(CC2)(C(=O)OCCOC)OCCOC)Br)COCC[Si](C)(C)C)(C)C | 5 |
CC1=C(CCl)C=CC=C1[N+](=O)[O-]>>CC1=C(CNN)C=CC=C1[N+](=O)[O-] | 5 |
BrCC(=O)OCC.C1(CCCCC1)CCC[C@H](CC(=O)OC(C)(C)C)C1=NC(=NO1)CO>>C1(CCCCC1)CCC[C@H](CC(=O)OC(C)(C)C)C1=NC(=NO1)COCC(=O)OCC | 5 |
[F:1][C:2]([F:22])([F:21])[C:3]1[CH:20]=[CH:19][CH:18]=[CH:17][C:4]=1[CH:5]=[C:6]1[CH2:9][N:8]([C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])[CH2:7]1.[H][H]>[Pd].C(OCC)(=O)C>[F:21][C:2]([F:1])([F:22])[C:3]1[CH:20]=[CH:19][CH:18]=[CH:17][C:4]=1[CH2:5][CH:6]1[CH2:9][N:8]([C:10]([O:12][C:13]([CH3:16])([CH3:15])[CH3:14])=[O:11])[CH2:7]1 | 2 |
C1(CC1)N1N=CC(=C1)[N+](=O)[O-]>CCO[H].[HH].[Pd]>C1(CC1)N1N=CC(=C1)N | 3 |
FC1=CC=C(C(=O)O)C=C1.CN1CC2=C(N(C=3C=CC(=CC23)C)CCN)CC1>>FC1=CC=C(C(=O)NCCN2C3=C(C=4C=C(C=CC24)C)CN(CC3)C)C=C1 | 5 |
C(N[C:6]1[N:14]=[C:13]2[C:9]([N:10]=[C:11]([O:22][CH3:23])[N:12]2[CH2:15][CH2:16][C@@H:17]2[CH2:21][CH2:20][O:19][CH2:18]2)=[C:8]([NH2:24])[N:7]=1)CCC.FC(F)(F)C(O)=O.[CH2:32]([O:36]C1NC(N)=C2C(N=1)=NC(OC)=N2)[CH2:33][CH2:34][CH3:35].BrCC[C@H]1CCOC1>>[CH2:32]([O:36][C:6]1[N:14]=[C:13]2[C:9]([N:10]=[C:11]([O:22][CH3:23])[N:12]2[CH2:15][CH2:16][C@H:17]2[CH2:21][CH2:20][O:19][CH2:18]2)=[C:8]([NH2:24])[N:7]=1)[CH2:33][CH2:34][CH3:35] | 2 |
C1(CC1)[N+]#[C-].CC(C[C@@H](C(N[C@H](C=O)C[C@H]1C(NCC1)=O)=O)NC(OC1C(CCC1)CC1=CC(=CC=C1)Cl)=O)C>ClCCl.C(=O)(C(F)(F)F)O.c1ccncc1>ClC=1C=C(CC2[CH]CCC2)C=CC1 | 4 |
CN1C(CC2=CC(=CC=C12)[N+](=O)[O-])=O>>NC=1C=C2CC(N(C2=CC1)C)=O | 5 |
O=P12OP3(OP(OP(O3)(O1)=O)(=O)O2)=O.C[Si](C)(C)O[Si](C)(C)C.[NH2:24][C:25]1[CH:26]=[C:27]([CH2:32][CH2:33][C:34]([O:36][CH2:37][CH3:38])=[O:35])[CH:28]=[CH:29][C:30]=1[OH:31].[CH:39]1[C:48]2[C:43](=[CH:44][CH:45]=[CH:46][CH:47]=2)[CH:42]=[CH:41][C:40]=1[CH2:49][C:50](O)=O>O.ClC1C=CC=CC=1Cl>[CH:39]1[C:48]2[C:43](=[CH:44][CH:45]=[CH:46][CH:47]=2)[CH:42]=[CH:41][C:40]=1[CH2:49][C:50]1[O:31][C:30]2[CH:29]=[CH:28][C:27]([CH2:32][CH2:33][C:34]([O:36][CH2:37][CH3:38])=[O:35])=[CH:26][C:25]=2[N:24]=1 | 1 |
COC1=C(C(=O)OC)C=C(C(=C1)[N+](=O)[O-])NC[C@H]1OCC1>C1CCCO1.[HH].[Pd]C>NC1=CC(=C(C(=O)OC)C=C1NC[C@H]1OCC1)OC | 3 |
C(CC(C)C)N.C(=O)(O)[C@@](CC1=CC=C(C=C1)O)(C)NC(OCC1=CC=NC=C1)=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.[B-](F)(F)(F)F>C(CC(C)C)NC(=O)[C@@](CC1=CC=C(C=C1)O)(C)NC(OCC1=CC=NC=C1)=O | 3 |
[F:1][C:2]1[CH:3]=[CH:4][C:5]2[S:9](=[O:11])(=[O:10])[N:8]([CH2:12][CH2:13][CH2:14]Br)[C:7](=[O:16])[C:6]=2[CH:17]=1.[N:18]1[CH:23]=[CH:22][CH:21]=[N:20][C:19]=1[N:24]1[CH2:29][CH2:28][NH:27][CH2:26][CH2:25]1.C([O-])([O-])=O.[K+].[K+]>CN(C=O)C>[N:18]1[CH:23]=[CH:22][CH:21]=[N:20][C:19]=1[N:24]1[CH2:29][CH2:28][N:27]([CH2:14][CH2:13][CH2:12][N:8]2[C:7](=[O:16])[C:6]3[CH:17]=[C:2]([F:1])[CH:3]=[CH:4][C:5]=3[S:9]2(=[O:11])=[O:10])[CH2:26][CH2:25]1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.