UCI
int64 3
201M
| smiles
stringlengths 1
3.66k
|
|---|---|
188,707,741
|
CNc1nc(N=C(C)O)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@@H]1C
|
191,010,160
|
CC(O)=NCC(C)CN=c1cc(-c2ccc(C)c(F)c2)nc[nH]1
|
191,209,006
|
CC(=O)CC[C@H](N)C(O)=NCCC(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C=O)c5c4[C@@]2(CCN3C)[C@H]1O5
|
191,318,714
|
CCOC[C@@H]1COc2c(ccnc2OC(F)(F)F)-c2nnc(CS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(Cl)cn3)n21
|
192,061,761
|
C.CC(C)CN1CCCNCCC1.CCO
|
193,725,257
|
C.CC(=O)C(C)C.CC(C)C.CC(C)C(=O)C1CC1.CC(C)C(=O)C1CCC1.CC(C)C(=O)C1CCCC1.CC(C)C(=O)C1CCCCC1.CC(C)C(C)(C)C.CC(C)C(C)C.CC(C)C(C)C(F)(F)F.CC(C)C(C)c1ccccc1.CC(C)C1CC1.CC(C)C1CCC(N)CC1.CC(C)C1CCC1.CC(C)C1CCCC1.CC(C)C1CCCCC1.CC(C)CC(C)(C)C.CC(C)CC(C)(F)F.CC(C)CC1CC1.CC(C)CC1CCC1.CC(C)CC1CCCC1.CC(C)CC1CCCCC1.CC(C)Cc1ccccc1.CC(C)Cc1ccccn1.CC(C)c1cc(C(C)(C)C)n(C)c1.CC(C)c1ccccc1.CC(C)c1ccccn1.CC1CCC(C(C)C)CC1.CCC(C)C.CCCC(C)C.COCCC(C)C
|
193,664,652
|
C.C[C@H](OCC(N=C(O)C(C)(C)N)c1nnc2cccc(COC(=O)N(C)CC(=N)O)n12)c1ccccc1
|
193,997,862
|
CCOC(=O)c1ccc(-c2ccc3ncc(-c4ccc(C#N)cc4)n3c2)cc1F.CCOC(=O)c1ccc(B(O)O)cc1F.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)cn23)cc1.N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)O)c(F)c4)cn23)cc1.N#Cc1ccc(-c2cnc3ccc(Br)cn23)cc1
|
193,985,407
|
CCCCCc1ccc(-c2cc3ccc(S)cc3oc2=O)c(C)c1.CCCCCc1ccc(-c2cc3ccc(SCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCO)cc3oc2=O)c(C)c1.OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCBr
|
194,233,029
|
C.CC(C)[C@H]1CN(CCN2CC[C@@H](O)C2)C(=O)N1c1ccn2ncc(-c3ccc(-c4nc[nH]n4)cc3)c2n1
|
195,607,488
|
CCCCCCCCCCCCCCCCCc1c(-c2ccc(C)s2)sc2c1sc1c2sc2c3sc(-c4ccc(C5=C6C(=O)N(C)C(C)=C6C(=O)N5C)s4)c(CCCCCCCCCCCCCCCCC)c3sc21
|
195,704,881
|
C[C@]12CC=C3[C@@H](C[C@H](F)C4CCCC[C@]34C)[C@@H]1CC[C@@H]2CCF
|
195,976,042
|
Cc1cc(C(N)=C(C(=N)O)C2=NC(C(=O)O)CN(C(=O)OC(C)(C)C)C2)ccc1F
|
196,564,458
|
CC(C)(C)c1ccc(N(c2ccc3c(c2)oc2ccccc23)c2ccc3c(c2)sc2cc4cc5c6ccc(N(c7ccc(C(C)(C)C)cc7)c7ccc8c(c7)oc7ccccc78)c7c8ccccc8n(c5cc4cc23)c67)cc1
|
197,213,687
|
Cc1nc(C(O)C2(C)CC2)sc1C
|
198,203,246
|
Cc1ccc(-c2ccn3[nH]c(=N)nc3c2)c(F)c1C(O)=NCC[C@H](O)c1ccc(C(F)(F)F)cc1
|
198,289,251
|
CCS(=O)(=O)C1=C(c2nc3cc(S(=O)(=O)C(F)(F)Cl)ccc3o2)N=C(n2ncn(-c3ccc(C4(C#N)CC4)cc3)c2=O)CC1
|
198,325,259
|
OC(=NCCc1ccc(O)c(O)c1)C12CC3CC(c4ccc(Cl)cc4)(CC3C1)C2
|
199,163,290
|
[C-]#[N+][C@@H]1C[C@@]2(CN1C(=O)[C@H](CC(C)C)N(C)C(=O)c1cc3c(F)cc(F)cc3[nH]1)C(O)=Nc1ccc(-c3ccncc3)cc12
|
199,445,688
|
C[C@H]1C2CC[C@H](C2)C12CC1CCC2C1
|
200,386,572
|
CSC(=NC#N)Nc1cccc(C2CN=C(O)C2)c1
|
1,060,545
|
O=c1c2oc3ccccc3c2n(Cc2ccccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2
|
1,340,157
|
CC(C)(C)OC(O)=NCCN=C(O)Cn1cncn1
|
1,724,034
|
COc1ccc(CCC(=O)N2CCN(S(C)(=O)=O)CC2)cc1F
|
1,980,532
|
O=C([C@H]1COc2ccccc2O1)N(Cc1cccnc1)c1nc2c(Cl)cccc2s1
|
3,113,270
|
CCn1c(C)nc2cc(C(O)=NN=C(O)Cc3ccc(Br)cc3)ccc21
|
8,169,599
|
O=C(NCC[NH2+]Cc1ccccc1N1CCOCC1)c1ccc(Cl)cc1
|
8,384,203
|
O=C1c2cc(=O)c(OCc3ccccc3)cn2CCN1CCN=C(O)c1ccccc1F
|
9,251,020
|
Cc1cc(C)n(CC(=O)N2CCC[C@H]2[C@H]2CCCN2C)[nH+]1
|
9,122,564
|
COc1ccccc1[C@H](C)N=C(O)N1CCC(c2nc3ccccc3[nH]2)CC1
|
9,954,452
|
CNS(=O)(=O)c1ccc(F)c(C(O)=NNc2cccc(Cl)c2)c1
|
10,125,074
|
COc1ccccc1CN(C(=O)CC[C@H]1[NH+]=c2ccc(C)c(C)c2=[NH+]1)C1CC1
|
10,551,221
|
O=C(CSc1nc(=O)n(C[C@@H]2CCCO2)c2c1CCC2)N1CCCc2ccccc21
|
11,014,345
|
Cc1cc(=O)oc2cc(OCc3nc(-c4ccc(Cl)cc4)no3)c(Cl)cc12
|
11,953,418
|
CCCCS(=O)(=O)N1CCC(c2noc(C)n2)CC1
|
12,403,879
|
CCCCn1nc(C(O)=NNc2nnc(-c3ccccc3)n2-c2ccccc2)ccc1=O
|
12,880,968
|
C[C@H](CCN(C)C)N=C(O)Nc1cccc(S([NH3+])(=O)=O)c1
|
13,082,107
|
Cc1cc(C)cc(-n2ncc3c2CCC[C@H]3N=C(O)c2cccc3nccnc23)c1
|
13,839,513
|
CCCCCCN(C(=O)CCCC)[C@@H](C(O)=NC(C)(C)CC(C)(C)C)c1ccc(C)cc1
|
14,292,668
|
O=S(=O)(Nc1cccc(Cl)c1)c1cc(Cl)ccc1Cl
|
15,870,187
|
CC(C)[C@@H](NC(=O)c1ccco1)C(O)=Nc1cc(Br)ccc1Cl
|
16,463,863
|
CCCCOc1ccc(-c2nc(C)c(C(=O)OCC)c(SCC(=O)Nc3ccc(C)cc3)n2)cc1
|
16,503,099
|
COc1ccc(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CCC[C@H]3CO)[C@]2(C)CO)cc1
|
17,225,775
|
Cc1n[nH]c(=NC(=O)N(C)Cc2cc(Br)ccc2F)s1
|
18,725,797
|
CCOCCOc1ccc(NCC(=O)Nc2ccc(C(=O)N[C@H](C)CC)cc2)cc1
|
20,383,693
|
COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(=O)ccc2c1
|
21,046,476
|
CC1CCN([C@@H](C)C[NH2+]Cc2cccc(OCc3ccccn3)c2)CC1
|
22,188,977
|
CN(Cc1nccn1CC(F)(F)F)C(=O)c1ccn(-c2cccc(Cl)c2)n1
|
22,844,906
|
COc1cc(CN=C(O)CCN2C(=O)C(C)Oc3ccccc32)ccc1OCc1ccccc1
|
23,211,488
|
Cl.N=C(N)c1ccccc1O
|
23,385,349
|
CCN(CC)c1ccc(CN2C[C@@H](NCc3cccc(Oc4ccccc4)c3)C[C@H]2C(O)=NC)cc1
|
23,893,483
|
CSc1cccc(N=C(O)C2C3C=CC4(O3)C2C(=O)N(Cc2ccc(Cl)cc2)C4C(O)=NC2CCCCC2)c1
|
27,008,219
|
Cc1c(CCC(=O)O)c(C)n(CC2CCCCC2)c1C=O
|
27,521,873
|
CN1CCC(N2CCN(C(=O)COCC3CCCCN3S(=O)(=O)c3c(Cl)cccc3Cl)CC2)CC1
|
28,789,751
|
CCN(CC)C(O)=Nc1cccc(Oc2ccc(C(F)(F)F)c(Cl)c2)c1
|
28,689,060
|
COc1cncc(-c2cn(-c3cc(N=C(O)c4cc(C(C)(C)C)cnc4C)ccc3C)nn2)c1
|
29,677,606
|
Cc1ccc(S(=O)(=O)n2ccc3c(N(C)[C@H]4CNCC[C@H]4C)ncnc32)cc1
|
29,751,118
|
CC(C)C1=C(C(=O)N(C)CC(=O)N(C)C)SC2=NC(C)(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N21
|
30,248,852
|
Fc1c(OC2CCC(Cc3cccc(N=c4cc[nH][nH]4)n3)(c3nnc(S)o3)CC2)cccc1C(F)(F)F
|
31,315,428
|
CCn1nnc(CCN=C(O)Nc2cn3cc(-c4cccnc4)ncc3n2)n1
|
32,261,657
|
COC([O-])=N[C@@H](C([O-])=NCCCC[C@@H](COP(=O)(O)O)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1)C(c1ccccc1)c1ccccc1.[Ca+2]
|
33,519,379
|
O=C(C1CC=CCC1)N1CCOC2(CCN(Cc3cccc(CCOCCC(=O)N(CCNCCc4ccc(O)c5c4OCC(O)=N5)C4CCCCC4)c3)CC2)C1.O=C(O)C(F)(F)F
|
42,350,476
|
Cc1ncc(C(=O)OC(C)C(O)=Nc2ccc(Cl)cc2C(F)(F)F)s1
|
44,222,823
|
COc1cc(N)c(C(=O)c2ccsc2)cc1OCc1ccccc1
|
44,720,984
|
CCCC(CC(=O)N1CCC(O)CC1)n1ccnc1
|
44,757,874
|
COc1cc(N=C(O)C(N=C(O)C2CCN(CC(O)=Nc3cc(C(O)=Nc4ccccc4)ccc3Cl)CC2)C(C)C)ccc1NC(=O)c1ccc(C)cc1
|
44,845,445
|
CCN1C(=O)[C@@H](c2ccccc2)SC1=NS(=O)(=O)c1ccccc1
|
45,431,483
|
COc1ccc(C2=NN(C(=O)COC(=O)c3cc([N+](=O)[O-])ccc3OC)C(c3ccco3)C2)cc1
|
45,568,489
|
Cc1ccc(C(O)=Nc2ccc(NC(=O)C(C)N=C(O)C3CCN(CC(O)=Nc4cccc(C(O)=Nc5ccc(F)c(F)c5)c4C)CC3)cc2)cc1
|
45,607,188
|
CCOc1ccccc1OCCCC(O)=Nc1ccc2ncnc(O)c2c1
|
45,708,684
|
CCC(=O)N1CCCC(C(=O)OCC(=O)c2cc(C)n(-c3ccc4c(c3)OCCO4)c2C)C1
|
46,120,637
|
CN=c1cc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ccc(N)cc23)cc[nH]1
|
46,346,952
|
Cc1cnc(Cc2ccccc2)s1
|
47,154,612
|
Cc1ccc(N2CCN(CC(O)=NC3CC3)CC2C)cc1
|
47,222,006
|
CCN(CCO)C(=O)CCC/C=C\C[C@H]1C=CC(=O)[C@@H]1/C=C/[C@@H](COc1cccc(Cl)c1)OC1CCCCO1
|
47,541,500
|
CN(C(=O)OC(C)(C)C)[C@](C)(Cc1ccccc1)C(=O)O
|
47,655,176
|
CCc1ccc(S(=O)(=O)Nc2cccc(N=C(O)c3cnoc3C)c2)cc1
|
47,906,193
|
Cn1c(=O)nc(O)c2c1nc(N/N=C\c1ccc(Cl)cc1)n2C[C@H](O)CO
|
49,246,810
|
Cc1cc(C)cc(N(CCC#N)C(=O)COC(=O)c2ccc(N3CCCC3)nn2)c1
|
49,916,163
|
O=C(C1CCCN1)N1CCC(c2noc3cc(F)ccc23)CC1
|
53,277,856
|
CN(CC(O)=NC(O)=NC1CCCC1)Cc1cccc(OC(F)F)c1
|
54,868,790
|
Cc1ccccc1-n1ncc2c1CC(C)(C)C[C@H]2NC1CCOCC1
|
56,645,733
|
Fc1ccc(NCc2csnn2)c(Cl)c1
|
57,119,256
|
CCC(CN)N=C(O)c1c[nH]c2ccccc12
|
57,584,659
|
C[C@@H]1[C@H](C)CCC[C@H]1N=C(O)COC(=O)c1csc(-c2ccccc2)n1
|
59,135,052
|
Oc1nc2ccc(C(O)c3cc(F)cc(Br)c3)cc2o1
|
59,476,908
|
COc1cc(N)ccc1Oc1cc(C)ccc1C#N
|
60,809,831
|
CCOC(=O)c1cc(N(C)C)ccc1N
|
60,893,799
|
CCC(CC#N)N(C)C(C)c1ccccc1Cl
|
61,497,447
|
CCCCCCCCC1=CC(=S)/C(=C2\N=CC(CCC)=CN2)C=C1
|
61,786,735
|
COc1ccc(N=c2[nH]c(Cl)nc3cc(OC)c(OC)cc23)c(C(=O)O)c1
|
62,227,353
|
Cc1cccc(C)c1Oc1ccc(NC(=O)CCCC(=O)OC(C)C(=O)c2ccc(OCc3ccccc3)cc2)cc1
|
64,028,802
|
Cc1oc(-c2ccsc2)nc1CONC(=N)CN1CCCCC1C
|
64,142,994
|
CCCC(CCC)C(O)C(=O)OCC
|
64,451,867
|
CCNCc1c(Cl)cccc1N(C)c1ccccc1OC
|
65,010,707
|
CSCCC(N=C(O)C(CCCCN)N=C(O)C(C)N)C(O)=NC(CC(=N)O)C(=O)O
|
65,498,863
|
O=C(O)c1ccc(N=C(O)/C=C/c2cccnc2)s1
|
65,229,744
|
O=C(O)C1=C(/C=C2\CCN(C3CC3)C2=O)CS[C@@H]2[C@H](N=C(O)CSc3ccc(O)cc3)C(=O)N12
|
66,066,350
|
Cc1ccc(S(=O)(=O)c2cn(CC(O)=NCCSc3c[nH]c4ccccc34)c3ccccc23)cc1
|
67,001,199
|
CC(=O)[C@H](Cc1ccc(C)cc1)N=CB=O
|
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