Datasets:
phanvancongthanh
/
pubchem_bioassay

Dataset card Viewer Files Community
1
PUBCHEM_CID
float64
4
168M
PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths
1
819
155,805,777
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[C@]4([C@H]1O4)C)OC(=O)[C@H](C)N(C)C(=O)CCS)C)\C)OC)(NC(=O)O2)O
155,812,050
COC1=C(C(=C2C(=C1)CC(N2)C(=O)N3CC(C4=C5C=C(NC5=C(C=C43)O)C(=O)OC)CCl)OC)OC
155,805,836
CC1=CC(=CC(=C1OC)C)/C(=N/O)/C2=CC(=C(C=C2)OC)O
6,711,209
CC1=CC2C(CC1)([C@@]3([C@H](C[C@@H]([C@]34CO4)O2)OC(=O)C)C)C
142,601,543
CC(C)[C@@H](C[C@H](C1=NC(=CS1)C(=O)N[C@H](CCC(=O)OC)CC2=CC=CC=C2)OC(=O)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]3CCCCN3C
155,814,192
C[C@@H](C[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)C3=CSC(=N3)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]4CCCCN4C)OC(=O)C)C(=O)OC
155,815,283
CN1C=CC2=C1C(=NC(=N2)Cl)N(C)C3=CC=C(C=C3)OC
385,177
CC1=C2C(=O)C=C(NC2=NC=C1)C3=CC=CC4=CC=CC=C43
86,280,086
CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)OC)C)C)C)C)O
385,176
C1=CC=C2C(=C1)C=CC=C2C3=CC(=O)C4=C(N3)N=CC=C4
145,986,100
C#C[C@]1([C@H](O[C@H]([C@@H]1O)N2C=C(C3=C(N=CN=C32)N)F)CO)O
145,985,647
C#C[C@]1([C@H](O[C@H]([C@@H]1O)N2C=C(C3=C(N=CN=C32)N)Cl)CO)O
145,992,700
C#C[C@]1([C@H](O[C@H]([C@@H]1O)N2C=C(C3=C(N=CN=C32)N)Br)CO)O
145,993,961
C#C[C@]1([C@H](O[C@H]([C@@H]1O)N2C=C(C3=C(N=CN=C32)N)I)CO)O
155,817,200
C[C@@H]1/C=C/C(=C/[C@H]2C=C[C@@H](C[C@]2(/C=C/C(=C\C=C\C(=O)O[C@H]1[C@H](C)[C@@H]([C@@H](C)NC(=O)C)O)/C)C)NC(=O)C)/C
155,808,641
C[C@@H]1/C=C/C(=C/[C@H]2C=C[C@@H](C[C@]2(/C=C/C(=C\C=C\C(=O)O[C@H]1[C@H](C)[C@@H]([C@@H](C)NC(=O)C)O)/C)C)NC(=O)CCCCCC#C)/C
155,813,345
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)OC4=C3C(=O)NC5=C4C=C(C=C5)Cl
155,807,096
[CH-]1N(C(=C(N1CC2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4)CC5=CC=CC=C5.C1=CC(=CC=C1C(=O)O)[S-].[Au+]
121,352,729
C1=CC(=C(C=C1Cl)C(=O)NC2=NC=C(N=C2)C(F)(F)F)O
155,806,940
C1COCCN1C2=NC=C(C=C2)N3CC4=CC=CC=C4OC5=C3C(=O)C6=C(C=CC(=C6C5=O)O)O
155,808,585
CN(CCO)C1=NC=C(C=C1)N2CC3=CC=CC=C3OC4=C2C(=O)C5=C(C=CC(=C5C4=O)O)O
155,805,712
CN(C)C1=NC=C(C=C1)N2CC3=CC=CC=C3OC4=C2C(=O)C5=C(C=CC(=C5C4=O)O)O
142,601,564
CC1=C(N=C(S1)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]2CCCCN2C)OC(=O)C)C(=O)N[C@@H](CC3=CC=CC=C3)C[C@H](C)C(=O)OC
121,352,660
C1=CC2=C(C=C1C(F)(F)F)SC(=N2)NC(=O)C3=C(C=CC(=C3)Cl)O
137,646,143
CC(C)NCCCN1C2=C(C3=C(C1=O)C=C(C=C3)F)C(=O)C4=C2N=CC(=C4)OC
137,660,083
COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)F)C(=O)N3CCCN5CCC(CC5)O)N=C1
137,653,301
COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)F)C(=O)N3CCCN5CCCC5)N=C1
145,284,742
CC1(CCC(CC1)S(=O)(=O)C2=CC\3=C(C=C2)C4=C(/C3=N/O)C=C(C=C4)S(=O)(=O)N5CCN(CC5)C6=C(C=C(C=C6)F)O)C
155,805,703
CC1(CCC(CC1)S(=O)(=O)C2=CC\3=C(C=C2)C4=C(/C3=N/O)C=C(C=C4)S(=O)(=O)N5CCC(CC5)(C6=CC(=CC=C6)C(F)(F)F)O)C
130,230,672
C#CC1=CC(=CC=C1)NC2=NC3=C(C=C(C=C3)[N+](=O)[O-])N=C2NC4=CC=CC(=C4)C#C
137,183,249
CCC1=CC=C(C=C1)OC2=C(N(N=C2C3=C(C=C(C=C3)OCC4=CC=C(C=C4)Cl)O)C)C(F)(F)F
25,167,017
CCNCCS(=O)(=O)NC[C@@]1(N(N=C(S1)NC(=O)C(C)(C)C)C(=O)C(C)(C)C)C2=CC=CC=C2
3,085,106
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)C)O)N)O.Cl
155,813,641
CC(=O)C1=CC(=C2N1C=CC(=C2)OC)C(=O)C3=CC4=C(C=C3)NC5=CC=CC=C5S4
67,120,426
COC1=CC(=CC(=C1OC)OC)C(=O)C2=CN=C(N2)C3=CC4=C(C=C3)C=CN4
54,609,598
CC1=CC(=C(C(=C1)C)[I+]C2=C(C=C(C=C2C)C)C)C.Cl
69,038,102
COC1=CC(=CC(=C1OC)OC)C(=O)C2=CN=C(N2)C3=C4C=CNC4=CC=C3
138,454,919
CC1=C2C(=CC=C1)NC=C2C3=NC=C(N3)C(=O)C4=CC(=C(C(=C4)OC)OC)OC
122,521,731
CC(C)[C@@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)OC)OC(=O)C)N(C)C(=O)[C@H](C3CC3)NC(=O)[C@H]4CCCCN4C
107,404
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=CC=C3Cl.[Cl-]
155,815,327
C1CC2=C(C(C3=C(O2)C(=O)C4=CC=CC=C4C3=O)C5=CC=C(C=C5)S(=O)(=O)N)C(=O)C1
6,712,271
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)CC(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
10,331,844
CC(=O)C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O
134,153,076
CCC1=[N+](C=CN1CC2=NC3=CC=CC=C3C=C2)CC4=NC5=CC=CC=C5C=C4
155,815,196
C1=CC=C2C=C(C=CC2=C1)C[N+]3=CN(C=C3)CC4=NC5=CC=CC=C5C=C4
5,298
CC1=C(C(=C(N=C1C(=O)O)C2=NC3=C(C=C2)C(=O)C(=C(C3=O)N)OC)N)C4=C(C(=C(C=C4)OC)OC)O
44,519,124
CC(C)NCCN1C2=C(C=C(C=C2)C(=O)C)C3=C1C=CC(=C3)C(=O)C
46,898,058
C[C@@H](C1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)C[C@@H](CNC(=O)CN(C)C)NC(=O)C4=CC(=C(C=C4)OC(C)C)Cl)O
11,960,271
CC1=C(C2=C(N1)C=CC(=C2)F)C3=NC4=C5C=CC=NC5=C6C(=C4N3)C=CC=N6
155,807,549
CC1=CC(=CC(=C1)OC2=C(C=C3C(=C2)C(=O)N([C@H](C(=O)N3)CC(=O)N(C)O)C)NC(=O)C4=CC(=C(C(=C4Br)OC)OC)OC)C
121,416,206
CS(=O)(=O)NC1=C(N=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC=CC=N5)Cl)Cl
121,416,263
CS(=O)(=O)NC1=C(N=CC(=C1)C2=CC3=C(C(=CN=C3C=C2)C#N)NC4=CC(=C(C=C4)F)Cl)Cl
256,427
CC1=C2C(=CC3=C1CCN=C3C4=CC=C(C=C4)Cl)C5=CC=CC=C5N2
155,807,499
C1CC2=C(C(C3=C(O2)C(=O)C4=CC=CC=C4C3=O)C5=CC=C(C=C5)C(=O)N)C(=O)C1
14,839
C1=CC(=CC=C1NC(=O)C2=C(C=CC(=C2)Br)O)Br
122,521,419
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C3CC3)NC(=O)[C@H]4CCCN4C)OC(=O)C)C(=O)OC
122,521,601
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)C3(CC3)NC(=O)[C@H]4CCCCN4C)OC(=O)C)C(=O)OC
155,806,996
CCCCCCCCCCCCCC[N+]1=CC2=C(C3=C(C(=C2C=C1)C)N(C4=C3C=C(C=C4)O)CC)C
155,816,802
CC1=C2C=CN=CC2=C(C3=C1C4=C(N3C)C=CC(=C4)C(=O)OC)C
122,521,772
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CC=CC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C3CC3)NC(=O)[C@H]4CCCCN4C)OC(=O)C)C(=O)OC
122,521,693
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)OC)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C
122,521,451
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C
122,521,807
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)OC)OC(=O)C)C(C)C)NC(=O)C3=CC=CN3C
122,521,802
CC(C)[C@@H](C[C@H](C1=NC(=CS1)C(=O)NC23C4C5C2C6C3C4C56C(=O)OC)OC(=O)C)N(C)C(=O)[C@H](C7CC7)NC(=O)[C@H]8CCCCN8C
134,494,134
CC(C)[C@@H](C[C@H](C1=NC(=CS1)C(=O)NC23CC(C2)(C3)C(=O)OC)OC(=O)C)N(C)C(=O)[C@H](C4CC4)NC(=O)[C@H]5CCCCN5C
121,352,591
C1=CC(=C2C(=C1)SC(=N2)NC(=O)C3=C(C=CC(=C3)Cl)O)C(F)(F)F
385,260
C1C(CC1(CNC2=C(C(=NC(=N2)N)Cl)CO)CO)CCC3=CC=CC=C3
137,638,718
COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)F)C(=O)N3CCCN5CCOCC5)N=C1
137,652,438
COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)F)C(=O)N3CCCN5C=CN=C5)N=C1
137,635,992
COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)F)C(=O)N3CCCN5CCNCC5)N=C1
137,639,878
CNCCCN1C2=C(C3=C(C1=O)C=C(C=C3)F)C(=O)C4=C2N=CC(=C4)OC
137,635,101
COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)F)C(=O)N3CCCNC5=NCCS5)N=C1
137,652,086
CCNCCCN1C2=C(C3=C(C1=O)C=C(C=C3)F)C(=O)C4=C2N=CC(=C4)OC
3,538,133
COC1=CC=C(C=C1)C2=CC(N3C(=NC=N3)N2)C4=CC(=C(C(=C4)OC)OC)OC
16,683,278
CCCC[Sn](CCCC)(CCCC)OC(=O)CC
24,188,899
CC1=[N+](C2=C(N1CC3=CC=CC=C3)C(=O)C4=CC=CC=C4C2=O)C.[I-]
24,188,901
CC1=[N+](C2=C(N1CC(C)C)C(=O)C3=CC=CC=C3C2=O)CC(=O)C4=CC=C(C=C4)[N+](=O)[O-].[Br-]
122,521,613
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)C3(CCC3)NC(=O)[C@H]4CCCCN4C)OC(=O)C)C(=O)OC
122,521,768
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C3=CC=C(C=C3)F)NC(=O)[C@H]4CCCCN4C)OC(=O)C)C(=O)OC
122,521,769
CC(C)[C@@H](C[C@H](C1=NC(=CS1)C(=O)NN[C@@H](CC2=CC=CC=C2)C(=O)OC)OC(=O)C)N(C)C(=O)[C@H](C3CC3)NC(=O)[C@H]4CCCCN4C
122,521,587
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]3CCCCN3C)OC(=O)C)C(=O)OC
122,521,586
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C3CCCCC3)NC(=O)[C@H]4CCCCN4C)OC(=O)C)C(=O)OC
155,813,854
CCCCCCCCCCCCCCCC(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
155,816,671
CC[C@H]1[C@@H](C[C@](O[C@@H]1C)(O)[C@H]([C@H](O)[C@@H]([C@H]2OC(=O)/C=C/C=C/[C@@H]([C@H](OC(=O)/C=C/C=C/[C@@H]2C)[C@H]([C@@H](O)[C@@H]([C@@]3(O[C@@H]([C@H]([C@@H](C3)O[C@@H]4OC([C@H]([C@@H](C4)O)O)C)CC)C)O)C)C)C)C)C)O[C@H]5OC([C@H]([C@@H](C5)O)O)C
133,561
CC1=C(C=C2C3=C(C(=CC=C3)O)C(=O)C(=O)C2=C1O)C(=O)C
155,807,092
C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(\[C@@H]1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3
57,519,748
C[C@@H](CN1C2=C3C=C(C=CC3=NC=C2N(C1=O)C)C4=CC(=CN=C4)C(C)(C)O)OC
54,605,678
CC(C)N1C(=[N+](C2=C1C(=O)C3=CC=CC=C3C2=O)C)/C=C/C4=CC=CC=C4.[I-]
24,188,900
CC1=[N+](C2=C(N1CC(C)C)C(=O)C3=CC=CC=C3C2=O)C.[I-]
16,683,279
CCCC[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCC=C
23,634,457
CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)O)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C
1,252,867
COC1=CC(=C(C=C1)OC)NC2=NC3=NON=C3N=C2NC4=CC(=CC=C4)Br
6,712,230
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3C([C@@]2(CC1OC(=O)C([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)C(=C)C)OC(=O)C7=CC(=CC(=C7)F)F)(CO4)OC(=O)C)O)C)OC(=O)C
5,649
CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
6,861,592
C1=CC(=C(C=C1/C=N/NC=O)[N+](=O)[O-])Cl
59,757,974
CC(C)C1=NOC(=C1)CNC2=NC(=CC(=N2)N3CCN(CC3)C)NC4=NNC(=C4)C5CC5
155,808,462
CN(C)CC(=O)NC1=CC=C(C=C1)CN2C3=C(C(=O)C4=C(C3=O)N=NN4CC5=CC=C(C=C5)NC(=O)CN(C)C)N=N2
155,814,732
CCN(CC)CCC(=O)NC1=CC=C(C=C1)CN2C3=C(C(=O)C4=C(C3=O)N=NN4CC5=CC=C(C=C5)NC(=O)CCN(CC)CC)N=N2
698,543
C1=CC(=CC=C1NC2=NC3=NON=C3N=C2NC4=CC=C(C=C4)F)F
378,731
CCCCCCCCCCC[N+]1(CC2CCN(CC2C1)CC3=CC=CC=C3)CC4=CC=CC=C4.[Br-]