Dataset Viewer
UCI
int64 3
201M
| smiles
stringlengths 1
3.66k
|
|---|---|
1,328,196 |
OC(/C=C/c1cc(Cl)c2c(c1)OCCO2)=NC1CCCC1
|
1,929,695 |
OC(CCCN=C(O)C1CC1)=NCCOc1ccc2c(c1)OCO2
|
3,051,554 |
COc1ccc(C)cc1CCN=C(O)N1CCO[C@@H](c2cccc(F)c2)C1
|
3,346,191 |
C[C@H](OC(=O)c1cccc(C#N)c1)C(O)=Nc1ccc(F)c([N+](=O)[O-])c1
|
3,817,414 |
COc1ccc2c(ccn2CC(O)=Nc2cc(C)ccc2N=C(C)O)c1
|
5,491,034 |
CCN(CC)C(=O)COc1ccc(N=C(O)c2ccc(F)c(F)c2)cc1Cl
|
5,295,218 |
OC(=NCC(F)(F)F)NN=C(O)c1ccc(C(F)(F)F)cc1
|
5,301,279 |
CCOC(=O)c1cnc2nc(-c3cccnc3)nn2c1-c1ccc(OC)cc1
|
5,286,775 |
Cc1cc(CN(C)C(O)=N[C@H](CN2CCCC2=O)c2ccccc2)no1
|
6,456,916 |
COc1ccccc1/C=C/C(O)=NC(=S)Nc1ccc(F)cc1
|
7,237,538 |
CCCCc1noc(CN2CCC[C@@H]2C(=O)N(CC)CC)[nH+]1
|
8,459,397 |
OC(=NC1CC1)N=C(O)c1ccc(F)c(Cl)c1
|
8,262,647 |
Cc1cccc(N=C(O)c2cc(F)ccc2N=C(O)[C@H]2C[C@H]2C)c1C
|
8,645,551 |
CCc1cc2c(cc3n2C[C@](C)(C(O)=N[C@H]2CC[C@H](C)CC2)N(C[C@H]2CCCO2)C3=O)s1
|
8,738,646 |
C#CCn1/c(=N\C(=O)[C@H]2CCCN2S(=O)(=O)c2ccc(OC)cc2)sc2cc(C)c(C)cc21
|
8,545,222 |
Cc1ncnc2c1CCC(=O)N2Cc1cccs1
|
8,971,129 |
CCC(O)=NCC(O)=NCc1cccc(N=C(O)[C@H](C)CC)c1
|
9,815,266 |
CCC(O)=Nc1ccc(Cl)c(N=C(O)c2cc(OC)c(OC)c(OC)c2)c1
|
10,734,132 |
COc1ccccc1CNC(=O)C(=O)Nc1cccc(C(=N)O)c1C
|
12,898,189 |
CCOC(=O)[C@H]1CCCN(C(=O)c2nnn(-c3nc4c(s3)CCCC4)c2C)C1
|
13,543,573 |
O=C1CCCN1c1cccc(N=C(O)CSc2n[nH]c(N/N=C/c3c[nH]c4ccccc34)n2)c1
|
14,129,606 |
Cc1ccc(OCc2nnc(SCC(=O)N(C)c3ccccc3)n2-c2ccccc2)c2c1CCC2
|
14,885,525 |
CCN(C[C@@H]1CCOC1)C(=O)c1cc2ccc(OC)cc2[nH]1
|
15,482,960 |
CCc1ccccc1N=C(O)Cn1cnc2cc3c(cc2c1=O)OCCO3
|
16,904,454 |
COc1ccccc1-n1cc(C(O)=N[C@H](C)c2cnn(-c3ccccn3)c2C)cn1
|
17,035,095 |
COc1ccc(Cn2nnnc2SC[C@@H](O)COc2ccc(F)cc2)cc1
|
17,660,412 |
OC[C@@H]1N=c2[nH+]cccc2=[NH+]1
|
17,901,585 |
CCCC(=O)N1CCC[C@@H]1C(O)=Nc1cccc(-c2nccs2)c1
|
17,710,664 |
C[C@@H]1CCCCN1CC[NH2+]C(=O)c1cc2c(=O)oc3ccccc3c2n1C
|
17,742,149 |
C[C@]1(C(O)=N/N=C/c2ccncc2)CC1(Br)Br
|
18,331,631 |
C[C@@H](c1ccccc1)N(C)C(=O)Nc1ccc(OCCc2ccncc2)cc1
|
18,863,653 |
OC(=NCCc1ccccn1)c1coc(CN(Cc2ccc(F)cc2)Cc2ccccc2C(F)(F)F)n1
|
20,398,940 |
CN1C(=N)N(C)C(=O)C(/C=N/[C@H](CCC(=O)O)C(=O)O)C1=O
|
20,649,082 |
CCOc1cccc(CC(=O)N2CCN(Cc3cn(C)c4ccccc34)CC2)c1OCC
|
21,446,935 |
Cc1cccc([NH+]=C(O)Cc2c(C)nn([C@H]3CCS(=O)(=O)C3)c2C)c1C
|
22,187,647 |
OCCN1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3c[nH+]n(-c4ccccc4)c3n2)CC1
|
22,906,509 |
C[C@@H](N)C(O)=NCc1cccnc1N1CCc2ccccc2C1
|
22,846,811 |
Nc1c[nH]c2ccnc(O)c12
|
27,364,943 |
COc1ccc(C(=O)Nc2ccccc2C(O)=N/N=C/c2ccc(OC)c(Br)c2)cc1
|
28,787,864 |
O=C(O)CC(Cc1nc2cc(Cl)ccc2o1)c1ccc(Cl)cc1
|
28,904,904 |
CC(C)(C)C(O)=NC[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1
|
29,569,714 |
Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CC4CC3CN4)C(c3ccc(Cl)c(Cl)c3)C2)c1
|
29,436,092 |
CC1(C)CC1(C(=N)O)/C(=C/CCCCSc1ncccc1O)C(=O)O
|
29,887,312 |
COc1cccc([C@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)c2ccc(C)s2)c1
|
29,717,808 |
Nc1nccn2c(C3CCCC(NC(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
|
30,197,036 |
NC1CCN2CC(c3ccccc3)(c3ccccc3)CCC2C1
|
32,016,505 |
C=CC1(C)CCC(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)O1
|
32,291,716 |
O=C(OC[C@H]1O[C@H](OP(=O)(O)O)C[C@@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
|
32,692,093 |
C[C@@H]1C(C(=O)C(C)(C)C)N(C(c2ccccc2)c2ccccc2)C(=O)[C@@H]1O
|
32,829,440 |
CC(C)=C(N=C(O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O
|
33,599,271 |
N#CC(C#N)=C(C#N)C(=C(C#N)C#N)c1ccccc1
|
42,872,079 |
O=C(O[C@@H]1CCC[C@H]1n1cccn1)c1cc(Cl)cc(Cl)c1
|
43,068,477 |
[C-]#[N+]c1cccc(CN2CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5cccnc45)cc3)CC2)c1
|
43,274,252 |
COC(=O)c1cccc(N=C(O)COC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c1
|
43,314,438 |
[CH2-]C(=O)NN=[C-]CSCC.[Y]
|
44,424,147 |
Cc1noc(C)c1COc1ccccc1C(O)=NN=C(O)C12CC3CC(CC(C3)C1)C2
|
45,372,043 |
CCOC(=O)c1cnc2[nH]ncc2c1N1CCOCC1
|
46,113,601 |
CNC(CCC1CCCO1)c1ccc(OC)cc1F
|
46,603,149 |
COc1ccc(OCC(O)CN2CCC(O)CC2)c(CN2CCCCCCC2)c1
|
46,758,338 |
CCc1cccc(NC(=O)C2=NN(c3ccccc3)C(C(=N)O)C2)c1
|
47,688,683 |
Nc1cccc(S(=O)(=O)c2nc3ccccc3nc2N)c1N
|
49,415,026 |
CCCCN(CC)C(=O)C(C#N)C(C)C
|
51,843,062 |
CC[C@H]1O[C@@H]([NH+]2C=C(F)[C+]([O-])[N-]C2=[OH+])C[C@H]1OP(=O)=O
|
52,284,490 |
CC[C@H](C)[C@H](N=C(O)CO/N=C1\C=C2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@]4(O)C(C)=O)[C@@]2(C)CC1)C(=O)O
|
52,796,314 |
CC(C)(C)C1CCC(CN)(OC2CCCCN=C2O)CC1
|
53,337,423 |
CC(O)=NCCC(=O)N1CCCC(CC(=O)O)C1
|
53,924,051 |
COc1cc(/C=C/c2nc3n(n2)CCO[C@H]3c2ccc(OC(F)(F)F)cc2)ccc1-n1cnc(C)c1
|
54,468,053 |
CCOC=Cc1cnc(C#N)c(Cl)c1
|
54,868,608 |
CC(C)C1CNCCN1C1CCCS(=O)(=O)C1
|
55,266,367 |
CCOC(=O)C1=NN(c2ccccc2)C(=O)[C@@H]1C[C@H]1C(=O)N(c2ccccc2)N=C1C(=O)OCC
|
55,436,026 |
CCOC(=O)CCCN=C(O)COC(=O)c1csc(-c2ccc(C)cc2)n1
|
55,823,606 |
OC(CC1CCCNC1)=NCC1CCCC1O
|
55,982,420 |
CN(C)C[C@@H](CN=C(O)Nc1ccc(F)cc1)[C@H](O)c1ccccc1
|
57,362,280 |
CC(Oc1ccc([N+](=O)[O-])cc1C(=O)O)C(O)=NC1CC1
|
57,189,063 |
CC(NC(O)=NCCNc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2
|
57,890,763 |
O=[N+]([O-])c1cc(CNCc2cc(Br)ccc2F)ccc1Br
|
58,621,956 |
COc1ccc(CC(O)=N/N=C/c2cc(OC)c(OC)cc2OC)cc1
|
59,330,282 |
CC(C)CCN1CCN(C(=O)O)CC1C(=O)O
|
59,265,268 |
Cc1ccc(C2CC(C(=O)O)NN2)cc1
|
59,981,086 |
CC[C@]1(c2ccc(OC)cc2)N=C(O)N(CC(=O)Nc2ccc3c(c2)CCC3)C1=O
|
61,536,540 |
CC(C)C[C@@H](CSCC(=O)O)N=C(O)[C@H]1CCC(=O)N1C(=O)OCc1ccccc1
|
61,890,323 |
Cc1cccc(Cn2cnc3c(NCc4ccc5c(c4)OCO5)nc(N(C)CCN(C)S(C)(=O)=O)nc32)c1
|
63,224,051 |
CCOc1ccc(/C=N\Nc2nc(=Nc3ccccc3)nc(N3CCOCC3)[nH]2)cc1OCC
|
63,472,703 |
CCCOC(=O)C(C)Sc1nnc(-c2ccoc2C)n1C
|
63,412,017 |
CCCC1N=C(O)CCN(CCCCN(C)C(C)C)C1=O
|
63,729,001 |
CCCCCCCCCCCCCC=CC=CO
|
63,555,691 |
CN(CCc1ccncc1)C(=O)c1cc(N)cn1C
|
64,139,771 |
CC(C)OC(=O)CSCC(C(=O)[O-])C(F)(F)F
|
64,533,276 |
N[C@@H]1C[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
|
65,938,840 |
CCc1cccc(NCc2cccn2C)c1
|
67,377,321 |
COC(=O)C(c1ccccc1)N1CCN(c2ccc(CC(=O)c3ccccc3-c3ccsc3)cc2)CC1
|
70,683,755 |
CN(CCC(=O)N1C[C@H]2CC[C@@H]1CN(c1ncccn1)C2)S(C)(=O)=O
|
74,594,554 |
CCCC1C(CC)CC=S1[O]
|
75,690,423 |
COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(N[C@H](C)C(=O)O)c2)c(OC)c1
|
77,398,458 |
CN1CC(NS(=O)(=O)c2cccs2)CC1c1nc(-c2cnccn2)no1
|
77,360,542 |
CC[Si](CC)(CC)OC(C(C)CCC=O)C(C)C(OCc1ccccc1)C(C)COCc1ccccc1
|
77,259,128 |
COc1cc(C=CC(=O)N2CCN(c3ncccn3)CC2)c([N+](=O)[O-])cc1OC(F)F
|
77,608,929 |
O=C1C2N=CN(COCCO)C2=NC2=NCN(CCc3cccs3)CN12
|
78,260,070 |
CCCOC(=O)/C=C(/COC(C)=O)NCC
|
78,915,025 |
C=C(C)C(=O)OCCC(=O)OC(C)C(F)(F)C(O)(C(F)F)C(F)(F)F
|
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