Datasets:
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UniChem

Dataset card Data Studio Files
xet
Community
UCI
int64
3
201M
smiles
stringlengths
1
3.66k
193,814,247
N=C(N)c1cc(-c2cocn2)n(Cc2ccccc2F)n1.Oc1nc(-c2cc(-c3cocn3)n(Cc3ccccc3F)n2)ncc1F
193,827,649
CCCCC(C)C(O)=NC1CCC(N=C(O)C(C)CCCC)CC1
194,410,631
Cl.Nc1cc(Cl)cc2c1NCC2
194,545,447
Clc1nc(-c2ccccc2)nc(-c2cccc3c2c2ccccc2n3-c2ccccc2)n1
195,935,599
Cc1cccc(OC2CC[NH+](Sc3ccccc3)CC2)c1
195,901,099
Cc1ccc(-c2ccc(N(C=[NH2+])CCN=C(O)C[NH3+])nc2)c(F)c1
196,452,540
COc1ccc2c(c1)/C(=C1\c3c(ccc4c3CCCC4)SC[C@@H]1C)c1ccccc1S2
196,577,219
Cc1nc2c(F)c(=O)n(CC3(CO)CC3)cc2c(=N[C@H](C)c2cccc(C(F)(F)F)c2F)[nH]1
196,961,203
CCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
197,471,937
Cc1cc(C(O)CC#N)cc(C)c1Br
197,970,717
CN(C)S(=O)(=O)c1ccccc1N=C(O)Nc1ccc([N+](=O)[O-])cc1
198,236,527
CSc1cccc(SC)c1C(=O)CCCl
198,574,306
COC(=O)[C@H](C(C)C)N(C)C(=O)C1CC(C#Cc2ccccn2)C1
199,164,683
O=C1N=C(O)CCN1c1cnn2ccc(CC3CC4CCC(C3)N4Cc3cccnc3)cc12
199,757,551
Cc1cc(C2CCC(C)(C)CC2)ccc1-c1cc(-c2c(C)ccc3nc(CC[Si](C)C)oc23)[n+](C)cc1C
200,188,961
FC(F)(F)c1nnc(N2CCc3nc[nH]c3[C@H]2c2cc3ccccc3o2)o1
303,717
CC(C)c1ccc(SC(F)(F)C(=O)N2CCOCC2)cc1
405,553
CC(O)=Nc1ccc(CN2CC3(CC(C)(C)Oc4ccccc43)OC2=O)cc1
2,812,422
COc1ccc(N2CCN(S(=O)(=O)c3c(C(=O)N4CCCCCC4)c(C)n(C)c3C)CC2)cc1
3,322,740
COc1ccc(/C=C2\Oc3cc(OCC([O-])=N[C@@H](CC(=O)[O-])C(=O)O)ccc3C2=O)c(OC)c1
3,628,631
N=C(O)C1CCN(C(=O)c2cc(-c3ccccc3F)nn2-c2ccc([N+](=O)[O-])cc2)CC1
4,824,117
Cc1cc(NC2CC(C)(C)NC(C)(C)C2)n2nc[nH+]c2c1
7,444,300
COc1cc(C(O)=Nc2ccc3oc(-c4ccc(C(C)(C)C)cc4)nc3c2)cc(OC)c1OC
7,798,336
N=c1nc(N2CCC(NS(=O)(=O)c3cccs3)CC2)cc(Cl)[nH]1
7,730,920
CCN(CC)C(=O)c1cccc(NC(S)=Nc2ccccc2)c1
8,382,365
O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)N1CCN(c2cccc[nH+]2)CC1
8,513,642
O=C1N=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)CS1
8,775,398
COc1ccc(N=C(O)Cc2coc3cc4c(cc23)CCC4)cc1S(=O)(=O)N1CCOCC1
9,422,654
CCn1c(SCc2nc(-c3cccs3)no2)nc2sc3c(c2c1=O)CC[C@@H](C)C3
10,510,129
CC(C)C(O)=NCC1CCN(c2ncnc3ccccc23)CC1
10,435,463
COCCOC(=O)c1sc2nc(-c3ccc(C)o3)nc(O)c2c1C
12,575,392
Cc1cc(Cl)ccc1NC(=O)CS[C@@H]1NN[C@H]([C@@H]2C=C(c3ccccc3)N=N2)N1N
13,188,766
O=C(CN=C(O)c1cccc(Br)c1)OCc1cccc(S(=O)(=O)N2CCOCC2)c1
14,623,614
O=C([O-])[C@@H]1CCCN(C(O)=Nc2cccc(Cl)c2)C1
15,030,076
CCc1cc(=O)oc2cc(O[C@H](C)C(O)=Nc3ccc(C)cc3F)ccc12
15,220,049
COc1ccc(CCC(O)=NCC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1
15,170,843
O=C(N[C@@H](c1ccc(F)cc1)c1cccs1)C(O)=Nc1ccc(F)cc1
16,833,206
CC[C@H](C(O)=NCCc1c[nH]c2ccccc12)n1nc(C)n2c(cc3occc32)c1=O
17,513,655
Cc1ccc(OCC(O)=Nc2ccc3c(c2)sc(=O)n3C)c(C)c1
17,857,093
COc1ccc2c(c1)OC[C@H](C(O)=NCc1cccc(C#N)c1)C2
17,765,446
CCCC(=O)N1CCC[C@@H](C(=O)O[C@@H]2CCCC[C@@H]2OC)C1
18,012,494
CC(=O)[C@H]1C(=O)C=C(c2cccs2)C[C@@H]1c1ccccc1
18,396,264
CCCN=c1[nH]nc(SCC(=O)N2CCC[C@@H]2c2cc(OC)ccc2OC)s1
19,627,402
C[C@@H]1C[C@@H](C)CN(C(O)=NCC(C)(C)N2CCOCC2)C1
20,322,126
Fc1cccc(CC[NH2+]Cc2ncc[nH]2)c1
21,049,794
COC(=O)C1=C(CSc2n[n-]c(COc3ccc(C)cc3)n2)[C@@H](C(=O)OC)[C@@H](N)S1
21,724,288
CSc1ccc(NC(=O)Cc2ccc(C)[nH+]c2)cc1
22,816,838
CCOc1ccccc1NC(=O)c1sc(NC(=O)C23CC4CC(CC(C4)C2)C3)c(C(=O)OC)c1C
23,947,554
Cc1ccc(C2NC(C(=O)O)C(C)(C)S2)cc1
24,024,113
CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc(C(=O)Nc2ccccc2OC)c1C
24,771,590
CCOc1cc(C=C2N=C(O)N(CC)C2=O)cc(Br)c1OCc1cccc([N+](=O)[O-])c1
24,774,955
CC(N=C(O)C1CC=CCC1)c1nc(C(C)(C)C)cs1
24,537,802
Cc1ncc(C(O)=C2C(=O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccnc2)c(C)n1
25,340,615
[O-][N+](=S)c1ccccc1CCO
25,111,627
CCCCCC[C@@H](O)C(=O)OC(C)(C)C
26,250,540
CCCCC(COc1ncccn1)(Cn1cncn1)c1ccc(Cl)cc1
26,657,738
N=C(N)N=C(O)[C@@H]1C2CCC(C2)[C@H]1c1cccc(-n2cccc2)c1
26,483,699
CC(C)(C)OC(=O)N1CCC(S(C)(=O)(O)O)CC1
26,860,156
CC(Cc1ccc(OCc2cccc(C(F)(F)F)c2)cc1)NCCC(c1ccccc1)c1ccccc1
27,669,970
O=C1OC(c2ccccc2)C(c2ccccc2)N1CCCN1CCCCC1
29,761,196
Cc1ccc(C2=C(C(O)=Nc3ccc(N4CCN(Cc5cccc(N)n5)CC4)cc3)CCCC2)cc1
30,521,552
C[C@]12C[C@H](N3CCCCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)[C@@H](N3CCCCC3)C[C@@H]12
30,822,746
O=C(O)NCCCn1ccnc1.c1cc2onc(C3CCN(CC4CC4)CC3)c2s1
31,413,133
CC(C)CCc1nc(C(C)C(=O)O)nn1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
32,444,419
C[C@H](N=CO)[C@H](O[C@@H](CN)COc1cccc2ccccc12)c1ccccc1
32,774,719
CC(Br)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1
33,215,192
CCOC(=O)Cc1cccc(OCc2ccc(OC)cc2)c1
33,654,446
CCCN(CCC)C1COc2ccc(C#N)cc2C1
34,213,475
CC(=O)C1=NN(c2ccccc2)/C(=C(/C#N)c2nc(-c3cccs3)cs2)S1
42,346,866
COC(=O)c1c(N=C(O)CCCOc2ccc(Cl)c(C)c2)sc2c1CCCC2
43,077,863
C[C@@H](OC(=O)CSc1cc(F)ccc1F)C(O)=Nc1ccccc1Cl
43,368,023
CC[C@H](C)OC(=O)O[C@@H](C)CC(N)(Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)C(=O)OC
43,657,307
Cc1cccc(C)c1OCCNC(=O)c1ccc[nH]1
44,347,730
O=C1C=CC=CC1=C1C=C(c2ccccc2)N=C(N/N=C\c2cccc([N+](=O)[O-])c2)N1
46,758,080
CCOC(=O)C(O)C(C)c1ccc(OC)cc1OC
47,752,735
NC(=S)c1ccc(S(=O)(=O)N2CC3CCC2C3)cc1
47,759,525
CCCCc1ccc2c(c1)CC(c1ccc(C(C)(C)C)cc1)N2
48,132,761
CC1=C(C(O)=N/N=C(/C)C2=CC(=O)C=CC2=O)SNN1
48,580,647
C=CCN(C(=O)c1ccc(OC)cc1)C(C)C(=O)c1c(C)c(C(=O)OC)n(C)c1C
48,549,498
COc1cccc(CSc2nnc(C(C)N=C(O)c3cccc(OC)c3)n2-c2cc(Cl)ccc2C)c1
49,549,440
CCc1ccc(-c2cc(C(O)=Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)c3ccccc3n2)cc1
50,007,915
O=C1CCCN1CC=C=CCN1CCCC1
50,227,526
OCCN1CCN(C[C@H](O)COCCOC23CC4CC(CC(C4)C2)C3)CC1
51,687,121
CC(=CSc1ccccc1)C(=Nc1ccc2c(c1)CCC2)Sc1ccccc1
52,163,671
O=C1CC(c2ncon2)CN1Cc1ccccc1F
52,440,537
CS(=O)(=O)Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c1
53,148,372
CCC1CCCN1CCC1CSCCN1
53,323,288
O=c1c2cc(F)ccc2ncn1CC(O)=NCCCN1CCN(Cc2ccccc2)CC1
54,622,038
CCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)OCCC
54,861,264
Cc1ccc(/C=C2\SC(=O)N(CCN=C(O)c3c(F)cccc3F)C2=O)cc1
55,842,012
Cc1nc(-c2cccc(N=C(O)COC(=O)/C=C/c3ccccc3F)c2)cs1
57,626,599
CN(C)C(=O)CN1CCCN(C(=O)CCCc2nc(C(C)(C)C)no2)CC1
57,979,819
CCOc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)ccc1OC(C)C
58,487,604
O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(CO)o4)c4ccccc4)OB(O)C[C@@H]32)C(=O)N1c1ccccc1
59,254,491
COc1cc(C2C(C(O)=Nc3ccccn3)=C(C)N=C3NC(c4ccc(Cl)cc4)=NN32)cc(OC)c1OC
60,352,470
O=C(c1ccccc1N=C(O)CCc1cccc(OC2CCCC2)c1)N1CCOCC1
60,610,136
CC(CN1CCCCC1)N=C(O)c1cccc(CCN)c1
60,648,712
CCSCCN1CCNCC1
61,526,707
CC[C@@H](C)[C@@H](N)C(=O)N1CCC[C@@H]1C(O)=N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
61,925,157
CCC(CC(=N)O)Sc1nc2ccccc2s1