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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