Datasets:
bisectgroup
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UniChem

Dataset card Data Studio Files
xet
Community
UCI
int64
3
201M
smiles
stringlengths
1
3.66k
32,477,466
O=C(CCCC(O)=Nc1cccnc1)N1CCC(C2c3ncc(Br)cc3CCc3cc(Cl)cc(Cl)c32)CC1
32,966,902
O=C(O)c1cccc(CC(CCCSC(c2ccccc2)(c2ccccc2)c2ccccc2)(C(=O)O)C(=O)O)c1
33,331,857
COc1ccc2c(c1)cc(-c1ccc(C)cc1)n2C(=O)OC(C)(C)C
33,639,281
Cc1c(CC(=O)O)c2cccnc2n1Cc1ccccc1
33,546,177
C=C=C(c1ccc(OC)cc1)[C@H](O)[C@H]1COC(C)(C)O1
33,588,754
CSCC[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N)Cc1ccccc1)C(O)=N[C@H](C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C(O)=N[C@@H](CC(=N)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O)[C@@H](C)O)C(C)C
49,349,860
Cc1nn(-c2ccccc2)c(C)c1C(=O)C(=O)OCC(O)=Nc1cccc([N+](=O)[O-])c1C
42,146,462
CC(C)(C)OC(=O)N1CCC(N[C@@H](Cc2c[nH]c3ccccc23)C(O)=NCC(c2ccccc2)c2ccccc2)(C(O)=NC2CCCCC2)CC1
42,259,905
COCCN=C(O)c1ccccc1N=C(O)c1cc(OC)ccc1Br
44,093,846
CC1(C)C[C@H]2C[C@](C)(CN2C2CCN(CCc3ccccc3)CC2)C1
44,473,533
COc1ccc(NC(=O)N=C(O)C(C)=Cc2ccccc2)cc1
45,297,794
CC1CCC(N=C(O)CSc2nnc(-c3ccc4c(c3)OCO4)n2-c2ccccc2)CC1
46,458,994
COc1cccc(C(O)=NN=Cc2ccc(OC(=O)c3ccc(OC)c(OC)c3)cc2)c1
46,651,421
CCCCCCCC=CCCCCCCC=CCCCCCC(O)C(=O)O
47,363,717
C=CC(C)Cc1ccccc1Cl
47,952,131
CC1(C)C(C=C2CCC2)C1(Cl)C(=O)O
48,001,794
NC1(Cl)C=C([N+](=O)[O-])C(Cl)=CC1Cl
48,745,557
C=CC(=O)OC(C)(CC)OCCC(C)(CC)Oc1ccccc1
49,822,150
COc1cc(C=O)ccc1OCc1nc(C)c(C)n1C
50,340,349
CC1CCN(c2ccc(N=C(O)Nc3ccccc3C(F)(F)F)cc2C(O)=NCc2ccc(F)cc2)CC1
50,342,772
[C-]#[N+]C(C(=O)OCCCCCCCC)=C1Sc2c(OC(=O)OCC(CC)CCCC)c3c(c(OC(=O)OCC(CC)CCCC)c2S1)SC(=C(C#N)C(=O)OCCCCCCCC)S3
50,793,793
CCc1nc(C2(N)CCC(C)(C)c3ccccc32)sc1C
51,420,007
CCCC(CCN)CCCN(C)C1CCC(C)CC1
51,798,021
OC(COc1ccc2c(c1)OCO2)C[NH+]1CCN(c2ccc(F)cc2)CC1
52,162,507
CC(CN)C(O)=NC1CCCC1n1ccnc1
52,439,566
CNc1ccccc1S(=O)(=O)NCCc1nncn1C
52,786,524
CCCCCN(C)CC(NC)(C(=N)O)c1ccccc1
54,615,831
C[C@@H](O)C#Cc1cnc2c(c1)C(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)c1ccccc1)O2
56,904,044
CC1(c2ccc3c(c2)OCCO3)N=C(O)N(CC(=O)N(Cc2ccccc2)C(C)(C)C)C1=O
57,396,019
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
58,059,653
CCCCn1c(N2CCC(C)CC2)c(/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)c(C)c(C#N)c1=O
58,665,956
CC(=O)OCC1OC(OC(C)=O)C(N=C(C)O)C(C)C1OC(C)=O
58,516,947
Cc1cnc(N=C(O)CN(CC2CC2)C(=O)C2CC2c2ccccc2)s1
58,971,158
C[C@@H](C(O)=Nc1cccc2ncccc12)N1CCN(c2ccccc2O)CC1
59,936,396
CNCc1cc(S(=O)(=O)NCC2(C)CCCC2)ccc1F
60,200,761
CC(C)CN(CC(C)C)c1ccc(N)c2cnccc12
63,779,942
O=C(O)c1nc(C2CC2)sc1-c1cccc(F)c1
64,023,880
C=CCOC(=O)/C(CC=C)=C(/CC=C)C(=O)O.Cc1ccccc1
65,187,333
Cc1ncc(CN(C)C(=O)CC2(N)CCCCC2)s1
65,851,457
CC(=O)Oc1ccc2ccccc2c1-c1nc2sc(=CC3=Cc4ccccc4OC3c3ccccc3)c(=O)n2n1
66,215,833
CCNC(C)(C)C(O)=Nc1ccccc1OC
66,480,502
O=C(CC1SC(=Nc2ccc(F)cc2F)N(CCc2ccccn2)C1=O)Nc1ccc(Br)cc1
67,142,205
CCCCCCCCCCCCCCCCCCC(=CC(=O)O)C(O)=NCCCN(C(=O)C=CC(=O)O)[C@@H](CC(=O)O)C(=O)O
66,958,033
COc1cc(/C=C/C(=O)OCC(O)=NCCc2cccs2)cc(OC)c1
67,364,473
c1ccc(CCc2cncc(C34CNCC(C3)NC4)c2)cc1
67,616,089
Cc1nn(C)c(C)c1NS(=O)(=O)c1cc(Br)c(Br)s1
67,471,233
CSc1ccccc1C1N=CNC=C1C#N
67,957,487
CCCCCCN=C(O)c1ccc(OCC(=O)Nc2ccc(OCC)cc2)c(OC)c1
68,194,018
CC(C)[C@@H](N)CN=C1N/C(=C2\C=CC=CC2=O)Nc2ccccc21
68,204,933
Cc1cccc(OCCCC(=O)N2CCN(c3cccc(C)c3)CC2)c1
68,813,873
C1=Cc2ccccc2[CH-]C=1c1cc2c3c(cccc3n1)-c1ccccc1-2.CC(=O)/C=C(/C)O.[Ir]
68,666,036
OC(CNc1ccc(Br)cc1)COCc1ccco1
69,399,416
COCCN(CC1CN(C(=O)c2ccc(C(F)(F)F)cc2)CCO1)C(=O)c1ccc(OC)cc1
70,529,309
Cc1ccc(C2C3=C(CC(C)(C)CC3=O)NC3NC(SCc4cccc(F)c4)N=C(O)C32)cc1
74,212,353
CC(OC(O)=Nc1c(C2CC2)nsc1-c1nc2sc(C3(C(=O)O)CC3)nc2s1)c1ccccc1
74,350,336
Cl.O=C(CN1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2c[nH]c3ccccc23)C1)c1ccc(Cl)cc1
74,666,659
CC1(C)CCc2ccc([N+]34C=CN=CC3=NC(=Nc3ccc5c(c3)N=C(O)C5(C)C)N4)cc21
74,742,030
CSCC(CC(C)(C)C)(C(O)=Nc1ccccc1)C(C)(C)C
74,818,661
Oc1nc2cnc(-c3cnccc3Cl)nc2n1-c1ccccc1C(F)(F)F
75,241,508
C=CC[C@]1(C)C(=N)N[C@](C)(c2cc([N+](=O)[O-])ccc2F)CS1(=O)=O
75,424,377
O=C(C=Cc1ccc(SC(F)(F)F)cc1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1
75,636,829
O=C(O)/C=C/c1ccc(O)c(O)c1.O=S(Cl)Cl
75,673,942
CN1[N]C=C=C1c1cccc(O)c1
75,799,452
COc1cc(CC(=O)O)c(-c2ccc(C#N)c(NC3CCC(O)CC3)c2)c(OC)c1OC
76,063,877
O=c1oocc1CBr
76,108,898
COC1([n+]2ccccc2)C(Cl)=CC(C(O)=N[O-])=CC1(Cl)O[C@@H]1C[C@@H](O)CC(C)(C)C1
76,310,111
CC(C)C#CC(O)CC(N=C(O)OC(C)(C)C)C1CCCCC1
76,836,073
Cc1ccc(CNS(=O)(=O)c2ccc(CC3C=CC4=NC(=O)C=C(C(F)(F)F)C4=C3)cc2)o1
77,249,196
CN(C)CC(N=C(O)C=Cc1ccc(OCC#N)cc1)c1ccccc1
78,355,484
CC(C)C(C)(C)OCCOC(C)(C)C
78,604,588
c1ccc(-c2cc(-c3ccc(-n4c5c6ccccc6c6ccccc6c5c5c6c7ccccc7sc6c6ccccc6c54)cc3)nc(-c3ccccc3)n2)cc1
78,548,374
Cc1cc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccccc2-c2ccccc2)ccc1/C=C/c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccccc2-c2ccccc2)cc1
78,771,799
Cc1cc(C(=O)N2CCn3nc(COc4ccccc4)cc3C2)ccc1F
79,798,689
N=c1nc(O)n(C(=O)C(F)(F)[C@@H](O)[C@H](O)CO)cc1/C=C/Br
80,638,038
CC(C)(C)N=C(O)C(c1ccc(Cl)cc1)N(C(=O)c1cc([N+](=O)[O-])ccc1O)c1ccccc1Cl
80,955,169
Cc1csc(N2CCN(CC3=NC(=O)C4C=NN(C)C4=N3)CC2)n1
82,513,480
CC1(C)C2CCC1(C)C(N=C(O)C(N)CC1CCCCC1)C2
82,819,036
CCCCN(CCC)C(O)=NCC(N)CC1CCCOC1
83,139,990
Cc1cc(C(O)=Nc2ccc(C3OCC(=O)N(C(C)C)C3CO)cc2)no1
84,218,384
CC(=O)N1CCN(C(=O)[C@H]2CCCNC2)CC1
84,025,006
Clc1cc2n[se]nc2cc1N1CCCCC1
85,545,063
CC(C)CN(c1ccc(C#N)c(N)c1)C(C)C
85,548,988
CC(C)c1cccc(Nc2ccc(C#N)c([N+](=O)[O-])c2)c1
85,431,732
CCC1C(=O)N2CCCCC2C(=O)N1CCc1ccco1
85,822,051
COc1ccc(CNC2CC2)c(OCc2nccs2)c1
86,359,443
CCCNc1cc(N(C)CCC(F)(F)F)nc(=N)[nH]1
88,302,805
CC1(C)Cc2ccccc2C1Nc1cc(Cl)c(Cl)cc1Cl
88,401,012
COC(=O)Cc1ccc(CNC(C)c2ccccc2)s1
89,329,101
O=C(O)CC(c1ccccc1)N1CCCC(CO)C1
89,606,685
CCN(Cc1ccccc1)C(C)Cc1ccc(N)s1
90,744,007
O=C1N=NC(=O)c2c(N=C(O)Nc3ncc(C4CCC4)s3)cccc21
91,429,907
CCCCC(CO)CI
91,936,962
C=CCn1ncc(NCC2CN(C)CCO2)c(Cl)c1=O
92,102,823
CC(C)(C)CC(C)(C)n1nnnc1-c1cccc(Cl)c1N
92,124,889
Cc1cccc(C(CO)(CO)CC2CCC(C)(C)O2)c1
92,580,655
CCCNCC1CCN(c2nccc(OC(C)C)n2)CC1
93,851,325
CCC(CSC)N(C)S(=O)(=O)c1ccc(OC)c(N)c1
94,628,714
Cc1cc(Br)cc(CS(N)(=O)=O)c1
97,210,835
CC(c1ccccc1)[Si](c1ccc(-c2ccccc2)cc1)([Si](C)(C)c1ccccc1)[Si](C)(C)c1ccccc1
97,630,524
FC1=C(F)C(F)=C(F)C(=C=C2CCCC2=C=C2C(F)=C(F)[C-](F)C(F)=C2F)C1=[F+].[Zr+2]