Datasets:
phanvancongthanh
/
pubchem_bioassay

Dataset card Viewer Files Community
1
PUBCHEM_CID
float64
4
168M
PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths
1
819
127,038,826
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127,040,506
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70,698,278
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165,365,934
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168,298,058
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168,298,490
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168,298,671
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168,298,957
C[C@@H]1CCCCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]7([C@@H]([C@@H]1[C@](C7=O)(C)O)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)C)O)O)CO
168,299,091
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168,299,887
C[C@@H]1C[C@@H](CCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]78[C@@H]([C@@H]1[C@](O7)(OC8=O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)CO)OC(=O)C1=CC=CC=C1
168,299,887
C[C@@H]1C[C@@H](CCCCCC23O[C@@H]4[C@@H]5[C@H]6[C@](O6)([C@H]([C@]78[C@@H]([C@@H]1[C@](O7)(OC8=O)C)[C@@]5(O2)[C@@H](C[C@@]4(O3)C(=C)C)COC(=O)C9=CC=CC=C9)O)CO)OC(=O)C1=CC=CC=C1
168,432,502
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,506
B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,482
B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,483
C1CC(CCC1N)NC2CC2C3=CC=CC=C3.C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO
49,846,579
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C
168,432,507
B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,481
B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,477
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,492
COS(=O)(=O)NC1CC(C(C1O)O)NC2=CC=NC3=CC(=NN23)C4=CC(=CC=C4)SC(F)(F)F.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
75,310,475
B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)C(CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl
5,213,527
B(C(CC(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O
4,261
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3
104,842
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O
53,437,714
C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO
168,432,512
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,480
C1CC(CCC1N)NC2CC2C3=CC=CC=C3.C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3
168,432,517
COS(=O)(=O)NC1CC(C(C1O)O)NC2=CC=NC3=CC(=NN23)C4=CC(=CC=C4)SC(F)(F)F.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,505
C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O.C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3
92,045,077
COS(=O)(=O)NC1CC(C(C1O)O)NC2=CC=NC3=CC(=NN23)C4=CC(=CC=C4)SC(F)(F)F
168,432,498
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,501
C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O.C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F.Cl
168,432,497
C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O.C1C(C(OC1N2C=NC(=NC2=O)N)CO)O
168,432,500
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,499
C1CC(C1)(C(=O)O)C(=O)O.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O.N.N.[Pt]
78,105,359
C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,491
C1CC(CCC1N)NC2CC2C3=CC=CC=C3.C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
168,432,490
CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,493
CC1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5=CC=NN5C.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,489
C1CC(CCC1N)NC2CC2C3=CC=CC=C3.C1C(C(SC1N2C=NC(=NC2=O)N)CO)O
168,432,488
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,496
C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O.N.N.Cl[Pt+2]Cl
168,432,495
CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CC=C3.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,494
COC1=NN=C(C=C1)[C@H](C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,504
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,515
CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,514
C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O.C1C(C(SC1N2C=NC(=NC2=O)N)CO)O
168,432,516
C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O.C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
168,432,513
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,519
COC1=NN=C(C=C1)[C@H](C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,520
CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CC=C3.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,518
CC1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5=CC=NN5C.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,508
C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O.C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C=CC(=O)NO
168,432,503
CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,511
CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,510
C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,509
COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC.C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
168,432,486
CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
22,525,136
CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O
356,653
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F.Cl
60,700
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O
23,725,625
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
16,886
C1C(C(OC1N2C=NC(=NC2=O)N)CO)O
23,644,016
N.N.Cl[Pt+2]Cl
53,354,794
C1C(C1N)C2=CC=C(C=C2)C3=CC(=CC=C3)O
3,310
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O
25,199,580
C1CC(C1)(C(=O)O)C(=O)O.N.N.[Pt]
76,189,844
CC1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=N)(=O)C)C4=C5C=CNC5=NC=C4
76,782,157
C1C(C(SC1N2C=NC(=NC2=O)N)CO)O
66,558,664
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5
134,446,438
CC1COCCN1C2=NC3=C(C=CN=C3C4=CC=NN4)C(=C2)C5=CC=NN5C
77,987,108
C1=CN=C(C=N1)NNC(=O)C=CN2C=NC(=N2)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F
24,771,867
COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC
49,831,043
C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N
135,743,681
CN1C(=NC=N1)C2C(NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F
168,432,484
COC1=C(C(=CC=C1)F)C2=NCC3=CN=C(N=C3C4=C2C=C(C=C4)Cl)NC5=CC(=C(C=C5)C(=O)O)OC.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,479
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,478
CC1CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)OC(C9OC)CC(CN)O.CS(=O)(=O)O.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,487
CC1(CCC(=C(C1)C2=CC=C(C=C2)Cl)CN3CCN(CC3)C4=CC(=C(C=C4)C(=O)NS(=O)(=O)C5=CC(=C(C=C5)NCC6CCOCC6)[N+](=O)[O-])OC7=CN=C8C(=C7)C=CN8)C.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,485
C1CC(CCC1N)NC2CC2C3=CC=CC=C3.C1CC2=CC=CC=C2C1NC3=C4C=CN(C4=NC=N3)C5CC(C(C5)O)COS(=O)(=O)N
168,432,473
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
168,432,472
C1CC(CCC1N)NC2CC2C3=CC=CC=C3.C1C(C(OC1N2C=NC(=NC2=O)N)CO)O
168,432,474
C1CC(C1)(C(=O)O)C(=O)O.C1CC(CCC1N)NC2CC2C3=CC=CC=C3.N.N.[Pt]
168,432,471
C1CC(CCC1N)NC2CC2C3=CC=CC=C3.N.N.Cl[Pt+2]Cl
78,426,698
CC(C)C1=C(N=C2C(=CNN2C1=O)C#N)C3=CC=CC=C3
86,292,849
COC1=NN=C(C=C1)[C@H](C2=C(C=C(C(=C2)C3=NC=NC4=C3C=CC(=C4)N5CCOCC5)F)Cl)O
168,432,476
C1CC(CCC1N)NC2CC2C3=CC=CC=C3.C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)(F)F.Cl
168,432,475
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O.C1CC(CCC1N)NC2CC2C3=CC=CC=C3
167,984,226
C1[C@@H]2CO[C@H]1C=C[C@H]2CNC3=NC(=CS3)C4=CC=CC=N4
167,745,218
CN1C=CC(=N1)C23CCC(C2)C3C(=O)NC4=NC(=CS4)C5=CC=CC=N5
154,807,985
CC1=NC(=NN1)SCC(=O)NC2=NNC(=N2)C3=CC=CC=N3
2,762,843
C1=CC=C(C=C1)C2=CC(=NC=C2)C(=O)O
167,922,060
CC1=CC=C(C=C1)C2=NC(=NN2)SCC(=O)NCC3=NC(=NC=C3)C4=CC=CC=N4
589,313
C1=CC=NC(=C1)C2=NC=CN2
37,003,043
C1C(=O)N(C2=C(O1)C=CC(=C2)[N+](=O)[O-])CC(=O)NC3=NC(=CS3)C4=CC=CC=N4
154,848,985
C1CC2=C(C1)N=C(N=C2NCC3=C(C(=CC=C3)F)F)C4=CC=CC=N4
168,434,083
C1CCN(C1)C2=NC(=NC3=C2CCC3)C4=CC=CC=N4
154,845,846
CC1CC(C1)NC2=NC(=CS2)C3=CC=CC=N3
72,663,174
C1=CC=NC(=C1)C=NNC2=NC=NC3=C2NC=N3
168,434,082
C1=CC=NC(=C1)C=NNC2=C3C=CSC3=NC=N2