Datasets:
xchen16
/
PubChem

Dataset card Viewer Files Community
1
SMILES
stringlengths
1
3.53k
CC1=CC(=NN1)N=C2CSC(=O)N2
C1OC2=C(O1)C=C(C=C2)/C=C/C3=NC4=CC=CC=C4C(=O)N3CC(=O)NC5=CC=CC=C5
C1=CC=C(C=C1)NC2=C(C(=NN2)N=CC3=CC=C(C=C3)Br)C#N
CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)O
CC1=C[C@]2([C@H]([C@]3(CO2)[C@H]4CCC(=C)[C@@H]3C4)O)OC1=O
CN(C)C1=NC(=C(S1)/C=C\2/C(=O)N(C(=S)S2)CCCCCCCCCCC(=O)O)C3=CC=CC=C3
C1=CC=C2C(=C1)C=C(C(=O)N2)COC3=CC=C(C=C3)NC4=NC=CC(=N4)C5=CC=C(C=C5)Cl
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)OC)S(=O)(=O)N
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=CC=C2Cl)S(=O)(=O)N
C1=CC2=C3C(=C1)C(=NC4=CC(=C(C=C4)Cl)C(F)(F)F)C(=O)C3=CC=C2
C1=CC=C2C(=C1)N=C(C3=NN=C(N23)C4=CC(=CC=C4)[N+](=O)[O-])/C=C/C5=CC=C(C=C5)F
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)NC(=O)C5=CC=C(C=C5)N6C(=O)C7=CC=CC=C7NC6=O
CC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC(=S)NC3=CC=C(C=C3)C(=O)O
C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C(=O)N2NCC4=CC=C(C=C4)[N+](=O)[O-]
CC(=O)C1=CC=CC=C1OC2=NC=CC(=N2)C3=CC=C(C=C3)Cl
C1=CC=C(C=C1)NC2=C(C(=NN2)N=CC3=CC=C(C=C3)F)C#N
COC1=C(C=C(C=C1)C(=O)/C=C/C2=C(C(=CC=C2)Cl)Cl)S(=O)(=O)N
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=CC=C(C=C3)C4=NC5=CC=CC=C5N4
COC1=CC(=CC(=C1OC)OC)C2=NN(C(C2)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)Cl)OC)C5=CC=CC=C5
CC1=CC=C(C=C1)N=NC2=C(NNC2=O)NC3=CC=CC=C3
C1=CC2=C3C(=C1)C(=NC4=CC(=C(C=C4)F)Cl)C(=O)C3=CC=C2
C[C@H](CCC=C(C)C)CC(=O)NCC1=CC(=C(C=C1)OCC2=CN(N=N2)C3=CC=C(C=C3)[N+](=O)[O-])OC
C1CCN(CC1)C(=O)C2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4NC3=O
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=CC=C2)[N+](=O)[O-])S(=O)(=O)N
C[C@H](CCC=C(C)C)CC(=O)NCC1=CC(=C(C=C1)OCC2=CN(N=N2)C3=CC=CC=C3Cl)OC
C1CN(CCN1CC(=O)NC2=CC=CC=C2)C3=NC=NC4=C3C=NN4C5=CC=CC=C5
CN(CCF)C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)NC(=O)C=C)O
CC1=CC(=NO1)N=C2NC(=O)/C(=C/C=C\C3=CC=CC=C3)/S2
CC1=CC=C(C=C1)NC(=O)C2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4NC3=O
C1=CC=C(C=C1)C(=O)NC2=NNC(=C2C#N)NC3=CC=CC=C3
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N\3C(=O)CS/C3=N\N=C\C4=CC=CC=C4OCC=C
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=CC=C(C=C5)N
COC1=C(C=C(C=C1)C2=NN(C(C2)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)F)OC)C5=CC=CC=C5)OC
CC1=CC=C(C=C1)S(=O)(=O)N(CCN2C=CN=C2[N+](=O)[O-])CCN3C=CN=C3[N+](=O)[O-]
C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C(=O)N2NCC4=CC=C(C=C4)F
COC1=CC=C(C=C1)/C=C/C2=NC3=CC=CC=C3N4C2=NN=C4C5=CC(=CC=C5)[N+](=O)[O-]
C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(=O)CNC5=CC=C(C=C5)Br
C[C@H](CCC=C(C)C)CC(=O)NCC1=CC(=C(C=C1)OCC2=CN(N=N2)C3=CC=C(C=C3)Br)OC
CCC(C)NC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC=CC3=CC=CC=C32)S(=O)(=O)N
C[C@H](CCC=C(C)C)CC(=O)NCC1=CC(=C(C=C1)OCC2=CN(N=N2)C3=CC=CC=C3F)OC
CN(C)C1=CC=C(C=C1)C=NC2=NNC(=C2C#N)NC3=CC=CC=C3
COC1=CC=C(C=C1)C(=O)NC(=S)N2CCN(CC2)C3=NC=NC4=C3C=NN4C5=CC=CC=C5
CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CNC(=O)C
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)Cl)Cl)S(=O)(=O)N
C1=CC(=C(C=C1N=C2C3=C(C=CC(=C3)Br)NC2=O)C(F)(F)F)Cl
C1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)OCC(=O)N=NC3=C(NC4=C3C=C(C=C4)Cl)O
C1OC2=C(O1)C=C(C=C2)/C=N/N3C(=NC4=CC=CC=C4C3=O)C5=CC=CC=C5
CC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC(=S)NC3=CC=C(C=C3)S(=O)(=O)N
C1=CC(=C(C=C1N=C2C3=C(C=CC(=C3)[N+](=O)[O-])NC2=O)C(F)(F)F)Cl
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=CC=C(C=C3)C(=O)N4C5=CC=CC=C5SC6=CC=CC=C64
C1=CC=C(C=C1)NCC(=O)NN2C(=NC3=CC=CC=C3C2=O)COC4=CC=CC=C4
C=CCCNC(=S)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N
COC1=CC=C(C=C1)N=NC2=C(NNC2=O)NC3=CC=CC=C3
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)NC=O)/C=C\4/C(=O)NC(=S)S4
CC(=O)N(C1=NNC(=C1C#N)NC2=CC=CC=C2)C(=O)C
CCSC1=NN=C2N1C3=CC=CC=C3N=C2/C=C/C4=CC=C(C=C4)[N+](=O)[O-]
C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(=S)NC(=O)C5=CC=C(C=C5)F
COC1=CC=C(C=C1)NC(=O)CN2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CC(=CC=C4)[N+](=O)[O-]
CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)NC(=O)CCN3CCCC3)O
C1=CC=C(C=C1)OCC2=NC3=CC=CC=C3C(=O)N2NC(=O)C4=CC=C(C=C4)Cl
C[C@H](CCC=C(C)C)CC(=O)NCC1=CC(=C(C=C1)OCC2=CN(N=N2)C3=CC=C(C=C3)C#N)OC
C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(=O)CNC5=CC=CC=C5
COC1=CC(=CC(=C1OC)OC)C2=NN(C(C2)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)F)OC)C5=CC=CC=C5
COC1=CC=C(C=C1)C(=O)NC2=NNC(=C2C#N)NC3=CC=CC=C3
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)C3=CC=C(C=C3)C(=O)NC4=CC=NC=C4
C[C@H](CCC=C(C)C)CC(=O)NCC1=CC(=C(C=C1)OCC2=CN(N=N2)C3=CC(=CC=C3)Cl)OC
COC1=C(C=C(C=C1)C(=O)/C=C/C2=C(C=CC=C2Cl)F)S(=O)(=O)N
CC1=C2[C@H]([C@](C=C2C(=O)[C@@](C13CC3)(C)O)(C)COP(=O)(OC4=CC=CC=C4)OC5=CC=CC=C5)O
CN(CCN1C=CN=C1[N+](=O)[O-])C2=CC=C(C=C2)C=O
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC3=C(C=C2Br)OCO3)S(=O)(=O)N
COC1=CC=C(C=C1)NC(=O)CN2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CC5=C(C=C4)OCO5
CC1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C(=O)NC(=S)NC3=CC=C(C=C3)C(=O)O
CN1C=C(C2=C1N=CC=C2)C3=C(C(=O)NC3=O)C4=CC=CC5=CC=CC=C54
CC(=O)N1C(CC(=N1)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)F)OC
CC1=CC=C(C=C1)COC2=C(C=C(C=C2)C3CC(=NN3C4=CC=CC=C4)C5=CC(=C(C(=C5)OC)OC)OC)OC
COC1=C(C=C(C=C1)C2=NN(C(C2)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)Cl)OC)C5=CC=CC=C5)OC
C1=CC2=C(C=C1F)C(=CO2)C3=C(C(=O)NC3=O)C4=CNC5=C4C=C(C=C5)Br
CC(C)(C)OC(=O)N1C(=O)C2=C3C4=C(C=C(C=C4)OC)OC3=C5C(=C2C1=O)C6=CC=CC=C6N5
CC(=O)NC1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)O
CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N
CC(=O)NC1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N
C1=CC2=C(C=C1F)C3=C4C(=C5C6=C(C=CC(=C6)Br)NC5=C3O2)C(=O)N(C4=O)O
C1=CC2=C(C=C1F)C(=CO2)C3=C(C(=O)N(C3=O)O)C4=CNC5=C4C=C(C=C5)Br
COC1=C(C=C(C=C1)C(=O)/C=C/C2=CC(=C(C=C2)OCC3=CC=C(C=C3)F)OC)OC
CC(C)C(=O)NC1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N
C1=CC2=C(C=C1F)C3=C4C(=C5C6=C(C=CC(=C6)Br)NC5=C3O2)C(=O)NC4=O
CC(=O)NC1=CC=C(C=C1)C(=O)NC(=S)NC2=CC=C(C=C2)S(=O)(=O)N
CC1=CC=C(C=C1)COC2=C(C=C(C=C2)C3CC(=NN3C4=CC=CC=C4)C5=CC(=C(C=C5)OC)OC)OC
CC(C)(C)OC(=O)N1C(=O)C2=C3C4=CC=CC=C4NC3=C5C(=C2C1=O)C6=C(O5)C=CC(=C6)OC
CC(=O)N1C(CC(=N1)C2=CC(=C(C(=C2)OC)OC)OC)C3=CC(=C(C=C3)OCC4=CC=CC=C4)OC
CCN1C2=C(C=C(C=C2)Br)C3=C1C4=C(C5=CC=CC=C5C=C4)C6=C3C(=O)N(C6=O)C(=O)OC(C)(C)C
CC(C)(C)OC(=O)N1C(=O)C2=C3C4=C(C=C(C=C4)Br)OC3=C5C(=C2C1=O)C6=CC=CC=C6N5
CC(=O)N1C(CC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OCC4=CC=C(C=C4)Cl)OC
CCOC(=O)C1=CC=C(C=C1)NC(=S)NC(=O)C2=CC(=CC=C2)NC(=O)C
CC(C)C(=O)NC1=CC=CC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)C(=O)O
COC1=CC2=C(C=C1)OC=C2C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)CCN