Datasets:
phanvancongthanh
/
pubchem_bioassay

Dataset card Viewer Files Community
1
PUBCHEM_CID
float64
4
168M
PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths
1
819
46,949,592
COC1=CC(=CC2=C1OCO2)C3C4=C(C5=C(CCCC5)C=C4)NC6=C3C(=O)OC6
118,734,071
COC1=CC2=C(C=C1)N3C=C4C=C(C(=CC4=C3C(=N2)N)OC)OC
2,179
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42
317,560
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)Cl)O
44,567
CCOC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
7,083
CC1=CC2=C(C=C1N)SC3=CC(=[N+](C)C)C=CC3=N2.[Cl-]
135,565,596
COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5
25,033,539
CC1=C2C=C(C(=O)N(C2=NC(=N1)N)C3CCC(CC3)OCCO)C4=CN=C(C=C4)OC
9,952,884
CN[C@H]1CN(C[C@@H]1OC)C2=NC3=C(C=C2)C(=O)C(=CN3C4=NC=CS4)C(=O)O
135,539,743
CCCCC1CCCCCCC2=C1C=C(N2)/C=C\3/C(=CC(=N3)C4=CC=CN4)OC.Cl
54,607,240
CN(C)CCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].Cl
5,147,156
C1OC2=C(O1)C=C(C=C2)NC3=NN=C(O3)C4=CC=CC=C4NCC5=CN=CC=C5
5,614
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C#N
42,875
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64
24,963,252
CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)C[C@H](CO)O
315,392
COC1=CC(=CC(=C1OC)OC)C2C3C(C(C4=CC5=C(C=C24)OCO5)OC3=O)CO
312,901
CCN(CC1=CC(=C(C=C1)Cl)Cl)C2=C(C3=C(C=C2)N=C(N=C3N)N)C
71,763,651
C1C/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O[C@H](C1)CCC3=CC=C(C=C3)N)O)O
71,763,425
CC(=O)NC1=CC=C(C=C1)CC[C@H]2CCC/C=C/[C@@H]3C[C@@H](C[C@H]3[C@@H](/C=C/C(=O)O2)O)O
71,763,652
C1C/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O[C@H](C1)CCC3=CC=C(C=C3)C(F)(F)F)O)O
16,124,208
CCS(=O)(=O)C1=CC=CC(=C1)C2=CC(=C(C3=C2C4=C(N3)N=CC(=C4)C)C)C(=O)NC5CCN(CC5)C
89,417,058
C[C@@H](C(=O)NC(CC1=CC=C(C=C1)OC)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)[C@]3(CO3)C)NC(=O)CN4CCOCC4
25,015,677
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC
312,287
CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC
54,600,319
C[C@@H]1CC[C@H]2C[C@@H](C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](C(=C[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)C)O)OC)C)C)C)OC
302,371
COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC4C(C(C(C(O4)CO)O)O)O)OC)OC
54,607,142
CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)C6=CC(=CC=C6)[N+](=O)[O-])/C)O)N)O.Cl
5,702,697
CCN\1C2=CC=CC=C2S/C1=C\C=C\C=C\C3=[N+](C4=CC=CC=C4S3)CC.[I-]
11,210,285
COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)NCC3=CC4=C(C=C3)OCO4
21,139
C1=CC=C2C(=C1)C(=NC(=N2)C3=CC=C(O3)[N+](=O)[O-])N(CCO)CCO
59,252,140
CC[C@@H]1C2=C(N=CN2C3=CN=C(N=C3N1C4CCCC4)NC5=C(C=C(C=C5)C(=O)NC6CCN(CC6)C7CCN(CC7)CC8CC8)OC)C#N
9,886,720
CC1=C(C=C(C=C1)Cl)C2=NC(=NC(=N2)NC3=CC=C(C=C3)Br)N
54,610,692
CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)C6=CC=C(C=C6)Cl)/C)O)N)O.Cl
71,496,742
C1C(CN1C(=O)/C=C\N2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F)(F)F
54,604,497
CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)C6=CC(=C(C=C6)Cl)Cl)/C)O)N)O.Cl
5,300,558
CCOC1=CC=C(C=C1)C2=CN=NN2C3=NON=C3N4C=CC=C4
135,468,177
CC(=NC1=CC=CC=C1)C2=C(C(NC2=O)CC3=CC(=CC=C3)F)O
5,353,772
CC1C(C2(C3C4C1(C5C=C(C(=O)C5(C(C6(C4O6)CO)O)O)C)OC(O3)(O2)C7=CC=CC=C7)C(=C)C)OC(=O)/C=C/C=C/C8=CC=CC=C8
428,489
CCC(C)C(=O)OC1C2C(C(C3(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C
54,607,155
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4C(C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
4,122
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3
9,854,073
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC
90,055,426
CCCCCCCCCCCCNC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1/C=C/CCNC(=O)/C=C/[C@@H](NC1=O)C
155,812,978
CC[C@@]1(C[C@@H]2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@]([C@@H]1C[C@@H]1C9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
54,720,824
CC12/C=C/C=C/C=C/C=C/C(=O)NC(/C=C/C=C\C=C/C=C/C(OC(=O)C1=C(C(C2O)OC)O)(C)O)C3=CC=CC=C3
314,799
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CCC4C5=COC(=O)C=C5)O)C)O
25,144,732
CCN(CC1=NSC(=C1)NC2=NC(=CN3C2=NC=C3C4=CNN=C4)C)C(C)(C)CO
57,969,857
CC1(CN(C2=NC(=NC=C2N(C1=O)C)NC3=C(C=C(C=C3)C(=O)N[C@@H]4CCCN(C4)C)OC)C5CCCC5)C
137,653,213
COC1=CC=CC=C1CNCCCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)CCCNCCCCN)C2=O
155,808,310
COC1=CC(=CC(=C1OC)OC)C2=N/C(=C\C3=C(NC4=CC=CC=C43)O)/C=C5C2=NC6=CC=CC=C65
11,979,533
CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)C.CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C
387,686
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC6=C(C=C(C=C6)Cl)C(=O)C7=CC=CC=C7Cl
315,496
C1=CC2=C(C=C1Cl)N(C(=N2)CCl)CCCl
5,947,235
C/C(=N\NC(=S)SC)/C1=CC=CC=N1
5,351,257
COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C4C(=C3O2)[C@@H]5C=CO[C@@H]5O4)OC
155,814,764
CCCCCC1=C(NC(=C1C)/C=C\2/C(=CC(=N2)C3=CC=CN3)OC4=CC=C(C=C4)Cl)C
155,816,283
CCCCCC1=C(NC(=C1C)/C=C\2/C(=CC(=N2)C3=CC=CN3)OC4=CC=CC=C4)C
155,809,840
CCCCCC1=C(NC(=C1C)/C=C\2/C(=CC(=N2)C3=CC=CN3)OC4=CC=C(C=C4)OC)C
155,813,201
CCCCCC1=C(NC(=C1C)/C=C\2/C(=CC(=N2)C3=CC=CN3)OCC4=CC=CC=C4)C
16,757,841
C1=CN2C3C(C(C(O3)CO)O)OC2=NC1=N.Cl
286,483
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)C(F)(F)F
286,106
CC1CC(C(=O)C(O1)O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H]([C@]3(C[C@H]2O)C=O)CC[C@]5([C@@]4(CCC5C6=CC(=O)OC6)O)C)O
5,351,239
C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)N)C(=O)N.Cl
53,329,390
COC1=CC=C(C=C1)C2=C(C(=NN2)N)C3=CC(=C(C(=C3)OC)OC)OC
73,334,659
COC1=CC=C(C=C1)C2=NNN=C2C3=CC4=C(C(=C3)OC)OCO4
73,334,561
COC1=CC=C(C=C1)C2=CN=NN2C3=CC4=C(C(=C3)OC)OCO4
9,879,649
COC1=CC2=C(C=C1)C(C(=C(O2)N)C#N)C3=CC(=CC=C3)OC
16,222,096
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
6,477,008
C\1S(=O)(=O)C/C(=C/C2=CC=C(C=C2)[N+](=O)[O-])/C(=O)/C1=C\C3=CC=C(C=C3)[N+](=O)[O-]
286,701
C1=CC=C2C(=C1)C=CC=C2C3NC4=CC=CC=C4C(=O)N3
16,759,161
CC1=C2C=CC=CC2=C(C3=CC=CC=C13)CSC(=N)N.Cl
54,604,312
C[C@@H]1[C@@H]2C[C@]([C@@H](C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)C)C)\C)OC)(NC(=O)O2)O
386,817
CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C2C(=O)C(=O)C4=C3C(=CN4)C(=O)OCC5=CC=CC=C5)C(=O)OC
386,816
CC1=CC=C(C=C1)S(=O)(=O)N2C(=CC3=C2C(=O)C(=O)C4=C3C(=CN4)C(=O)OC)C(=O)OCC5=CC=CC=C5
290,108
CC1=C2C=CN=CC2=C(C3=C1N(C4=CC=CC=C43)CC5CO5)C
16,683,256
CCC[Pb](CCC)(CCC)NS(=O)(=O)C1=CC=C(C=C1)C
148,552
CC1=CC=CC2=C(C3=CC=CC=C3N=C12)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC.CS(=O)(=O)O
386,752
CCOC1=C(C=C2C(=O)C[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4O)C)O
24,193,197
CCCCCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)N)O.Cl
24,193,195
CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC(=O)C6=CN=CC=C6)O)N)O.Cl
288,101
CC(=O)OC1CC2(C3CCC4CC(CCC4(C3CCC2(C1C5=CC(=O)OC5)C)C)O)O
46,235,922
CC1=C(C=C(C=N1)CCCN(C)C)NC2=NC=C3CC(=S)NC4=C(C3=N2)C=CC(=C4)C(F)(F)F
462,385
CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O.Cl
90,667,669
C\1N(C/C(=C\C2=C(C=C(C=C2)Cl)Cl)/C(=O)/C1=C/C3=C(C=C(C=C3)Cl)Cl)S(=O)(=O)C4=CC=CC=C4
1,821
C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F
9,918,559
CC[C@H](CC#N)OC(=O)N[C@@H](C)C1=CC(=CC=C1)NC(=O)NC2=CC(=C(C=C2)C3=CN=CO3)OC
155,814,760
CN1C(=O)C2=C(N=C3C(=N2)C(=O)C4=CC=CC=C4C3=O)N=C1SC
135,431,074
CC1=C(SC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@H]2CC3=C(NC2)N=C(NC3=O)N
16,938
CC[N+](=C1C=CC2=NC3=C(C=C(C4=CC=CC=C43)N)OC2=C1)CC.[Cl-]
53,357,478
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2F)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC
10,294,813
CNCCN1C2=C(C=NC3=CC4=C(C=C32)OCO4)C5=CC(=C(C=C5C1=O)OC)OC
101,664,521
CO[C@H]1C[C@@H](OC2=C(C(=C3C(=C12)O[C@@]45[C@@]3(C(=C(C(=O)C4=CC[C@@H](O5)C6=CC=CC=C6)OC)OC)OC)O)OC)C7=CC=CC=C7
1,420,003
C1CC2=C(C=C3C(=C(SC3=N2)C(=O)NC4=CC=CC5=CC=CC=C54)N)C(=O)C1
135,430,800
CC(=O)O[C@@H]1[C@H]([C@]([C@@H](C2=C1C3=C(C2=[N+]=[N-])C(=O)C4=C(C3=O)C=CC=C4O)OC(=O)C)(C)O)OC(=O)C
6,712,215
CC1C(C(C(C(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)F)O)O
5,475,287
CC1CC(C(OC1C2CC(C3(O2)C(C(CC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)/C=C(\C)/C(=O)C(C)CC(C)C(=O)O)C)O)C)OC6CCC(C(O6)C)OC)C)C)(CO)O)C
6,712,217
CC1C(C(C(C(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)F)OC(=O)C)OC(=O)C
46,944,259
C[C@H](C1=C(C=NC=C1Cl)Cl)OC2=CC3=C(C=C2)NN=C3/C=C/C4=CN(N=C4)CCO
54,575,456
CN(CC1=CC2=C(S1)C(=NC(=N2)C3=CN=C(C=C3)OC)N4CCOCC4)C5=NC=C(C=N5)C(=O)NO
91,973,276
COC1=CC=C(C=C1)C2=C(C=NN2)C3=CC(=C(C(=C3)OC)OC)OC