UCI
int64 3
201M
| smiles
stringlengths 1
3.66k
|
|---|---|
151,917,510
|
CN1C(=O)c2ccccc2O[C@H]2CN(Cc3ccccc3O)C[C@H]21
|
152,463,190
|
CCOC(=O)C1=C(C)N=C(O)N[C@H]1c1ccc(OCC(O)=N/N=C/c2cc(Br)c(OCc3ccc(C#N)cc3)c(OCC)c2)c(OC)c1
|
153,455,842
|
CCCC[C@@H](CN1CCC[C@@H]1CN1CCNC[C@@H]1Cc1ccccc1)N1CCN(CCc2ccccc2)[C@@H](Cc2ccccc2)C1
|
155,087,204
|
COc1ccccc1CN=C(O)CN1CCC[C@@](O)(COc2ccc(C)cc2C)CC1
|
155,344,131
|
O=C(c1nc2c([N+](=O)[O-])cccc2[nH]1)c1c(Cl)ccc(F)c1Cl
|
156,342,201
|
CN(O)C(C(=O)O)C(C)(C)C
|
157,856,746
|
C[C@H](C#N)N=C(O)c1cnc(S)[nH]1
|
158,779,564
|
C[C@H](O)CN1CCN(C(=O)CC(=N)O)[C@H](C)C1
|
158,999,836
|
Oc1c(Br)cc(Br)cc1[C@@H](c1ccc(OC(F)(F)F)cc1)N1CCNCC1
|
158,970,284
|
CC[C@@H](C)N=C(O)[C@@H](N=C(O)OC(C)(C)C)c1cscn1
|
159,822,863
|
Cc1cc(C)c(N=C(O)OCCc2cccc(Br)c2)c(C)c1
|
160,680,130
|
Cc1nnsc1CN=C(O)NC1C(C)CCCC1C
|
160,849,894
|
CC1CN(C(C)(C)CN=C(O)N2CCS(=O)C(C)(C)CC2)CC(C)O1
|
161,349,448
|
CCn1c(=O)n(CC2CC2)c(=O)c2cc(C(O)=N[C@@H]3CCC[C@@H]3C(O)=Nc3ccc(Br)c(Cl)c3)ccc21
|
161,864,035
|
C[Si](C)(C)C(Cc1cn(Cc2ccccc2Cl)nn1)([Si](C)(C)C)[Si](C)(C)C
|
161,645,351
|
CC(C)C1c2ccccc2CC(CC(C)C2c3ccccc3COc3ccccc32)c2ccccc21
|
162,435,210
|
CC1(CC2CCCCCN2)CCCC1
|
162,747,140
|
CCCN=C(O)NC1CCC2CC21
|
164,355,625
|
Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccccc2)c2c(-c5ccccc5)cc(-c5ccccc5)c5c2B4c2c(cc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc2N5c2ccccc2)N3c2ccccc2)cc1
|
165,637,198
|
CC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2c(Cl)cccc2Cl)CC1
|
165,770,204
|
C=CCCOC(C)C(=O)N1CCOc2ccccc21
|
166,374,124
|
CC1=CC[C@@H]2[C@@H](OC(c3ccc([N+](=O)[O-])cc3)CC2(C)O)[C@@H]1O
|
166,685,955
|
COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(N2c3ccccc3NC2O)n1
|
167,348,894
|
CC1=C2C(=C3CN(S(=O)(=O)c4ccc(C)cc4)CC3=C[C@]2(C)c2ccc(Br)cc2)C(C)(C)OC1=O
|
167,864,419
|
CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCC(O)=N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]6O)[C@H]5N=C(C)O)[C@H]4O)[C@H]3N=C(C)O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](N=C(C)[O-])[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)/C=C/CCCCCCCCCCCCC
|
168,277,664
|
C=CC1=C(C)C2=NC1=CC1=NC(=C(CC)/C1=C\O)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)O)C3=C1NC(=C2)[C@@H](C)[C@@H]1CCC(=O)O
|
168,270,929
|
Cc1cc(/C=C(/CC[C@H]2OB(O)C[C@H]3C2=C(CO)C[C@H]2C(=O)N(c4cccc(B(O)O)c4)C(=O)[C@H]23)c2ccccn2)cc(C)c1O
|
169,452,846
|
CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCC(O)=NC(CO)C(O)CCCCCCCCCCCCCCCCCCC
|
169,836,517
|
Cc1cc(C)c(S(=O)(=O)N(c2ccccc2O)S(C)(=O)=O)c(C)c1
|
11,419,799
|
OC(CCNc1nc[nH]c2ncnc1-2)=Nc1cccc(C(F)(F)F)c1
|
17,321,634
|
C[C@@H](N=C(O)CN1C(=O)C[C@@H](c2ccccc2)N=C1O)c1ccccc1
|
21,692,591
|
C[C@@H](C#N)OC(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1
|
21,978,712
|
COc1ccccc1N=C(O)Nc1ccc(Nc2cc(C)nc(N3CCCC3)n2)cc1
|
24,531,129
|
CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCCOc4ccccc4)c(OCC)c3)c(=O)n2C1c1ccc(OC)cc1
|
25,443,462
|
Nc1ccc(-c2coc(-c3ccc(N)cc3)n2)cc1
|
27,697,653
|
CC(O)=Nc1cc(C(=O)c2ccccc2C(=O)O)ccc1Cl
|
28,222,667
|
CN=C(O)N(C)c1nnc(OC(C)c2cc3ccc(Cl)cc3o2)s1
|
28,839,104
|
CCCCn1cc(CCC(=O)O)c2cccc(-c3noc(-c4ccc(OC(C)C)c(Cl)c4)n3)c21
|
31,613,468
|
COc1cc(OC)cc(-c2nc(CCOc3ccc(CC(OC)C(=O)O)c4sccc34)c(C)s2)c1
|
33,725,918
|
Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C[C@H](N)CCCCN)CC5)CCCC4)c3Cl)c2n1.O=C(O)C(F)(F)F
|
33,568,096
|
C=C(CC1C(=O)CC(C)(C)C(CC(=C)C(=O)OC(C)(C)C)(C(=O)OCC)C1=O)C(=O)OC(C)(C)C
|
52,723,315
|
Cc1ccc(C(=O)N2CCOCC2)cc1N=C(O)C(C)N1CCC(C(O)=Nc2ccc(C(O)=NC3CCCC3)c(Cl)c2)CC1
|
52,668,335
|
Cc1cc(C(=O)NC(C)C)ccc1NC(=O)C(C)N1CCC(C(O)=Nc2cccc(C(O)=Nc3ccccc3)c2C)CC1
|
59,512,895
|
C=CCc1ccc(Oc2ccccc2[N+](=O)[O-])c(OC)c1
|
59,777,476
|
O=c1nc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc2n(Cc3ccc(Cl)cc3)[nH]nc1-2
|
60,412,633
|
Cc1ccccc1-c1cc2ccccc2c(=NC2CCC(N)CC2)[nH]1.Cl
|
68,649,127
|
NC(CCC(=O)O)C(O)=NC(CCC(=O)O)C(=O)N1CCCC1C(O)=NC(CCC(=O)O)C(O)=NC(Cc1c[nH]c2ccccc12)C(O)=NC(Cc1ccccc1)C(=O)O
|
77,509,310
|
COC(=O)N1CCCC1C(=O)[O-]
|
85,439,705
|
CCCN1CC2CCCCN2CC1c1ccccc1
|
85,619,692
|
COc1ncnc2c1nc(CCl)n2Cc1ccc(F)cc1
|
92,711,184
|
CCOC(c1nc(O)c(I)c(COC)n1)C1CC1
|
95,851,522
|
NCC1(CC(O)=NCCCn2ccnn2)CCC1
|
112,063,466
|
Fc1cccc(CCNCc2cc(F)c(F)cc2F)c1
|
112,890,544
|
O=C(O)c1ccc(Cl)cc1NCCC1CCCCO1
|
121,579,604
|
CCC1C(C)CCN1C(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
|
127,530,271
|
N=C(O)c1ccc(NCc2ccccc2)c(N=C(O)C=CC2CCCCC2)c1
|
129,368,067
|
CCN1CCc2nc(NC(=O)c3ccc(Br)cn3)sc2C1
|
130,295,064
|
Cc1ccc(Cn2nc(C)c(CCC(O)=Nc3cn[nH]c3)c2C)cc1
|
133,625,625
|
Cn1nccc1C=CC(=O)OCCn1cnc([N+](=O)[O-])n1
|
138,390,837
|
O=C(Nc1cc(F)ccc1O)c1ccn(-c2ccccc2)n1
|
138,672,309
|
COCCOCCN=C(O)NCCOC1CCCCCC1
|
152,783,222
|
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)cc(OC)c1OCc1ccccc1Cl
|
161,324,640
|
C[C@@H](CCNCC12CC3CC(CC(C3)C1)C2)Nc1ccnc2cc(Cl)ccc12
|
171,389,870
|
C=CCS(=O)(=O)Nc1ccccc1Oc1ccccc1C(=O)O
|
171,741,071
|
N=C(O)c1cn(Cc2cccs2)c2c(c1=O)CCCC2
|
172,805,720
|
Br.CCCCCCCCCCCCCCC(Br)c1ccccn1
|
173,152,651
|
COC1=CN=C(OC)[C@@H](C(C)C)N1N
|
174,123,043
|
COc1ccc(C2CC=NC(=Nc3cccc(C)c3)N2)cc1[N+](=O)[O-]
|
174,500,274
|
CCOC(C)Oc1c(C)cc(C2(c3cc(C)c(O)c(C)c3)C(=O)c3ccccc3-c3ccccc32)cc1C
|
174,719,942
|
O=C(C1CCCN(C2CCC2)C1)N1CCN(c2cnccn2)CC1
|
175,447,609
|
CC.CC=CC(C)(C1CC=CC=C1c1nccc2ccccc12)[C@H](C)CO/C(C)=C\C(C)=O
|
176,803,637
|
Nc1cc(C(=O)N=CO)ccc1I
|
177,630,882
|
CCn1c(-c2cncs2)cc2cc(C#N)ccc21
|
178,244,682
|
CCN(C)N(C)[C@H](C)CCCC(C)(C)F
|
178,379,996
|
N#CC1=CC=C(C2NCCC3CC3C2Cl)CC1
|
180,299,244
|
C=C(N(C)C/C=C(N)/C=C1\SC(=O)N=C1O)N1CCC(CN(C)Cc2cccc(-c3cccs3)n2)CC1
|
180,921,317
|
CNC(CSC(=N)C1CCC(C)CC1)C1CCC(C)C(F)C1
|
184,532,537
|
C=C(C)C1C=C(S(=O)(=O)[O-])C=C([N+](=C)C)C1.[H+]
|
184,730,654
|
CC.CC.CO.COc1ccc(Oc2ccc(C)cc2)cc1.Cc1ccc(C)cc1
|
185,727,451
|
Cc1nc2c(cc(C(=O)N3CCC(c4ccccc4)CC3)n2C)c(-c2cc(F)c3c(c2C)CCCO3)c1C(OC(C)(C)C)C(=O)[O-]
|
186,921,596
|
CC(C)CN1CCCC2(C1)CN(c1ccc(=O)n(C)c1)C2=O.O=C(O)C(F)(F)F
|
186,799,744
|
CC[C@H](C)[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N=C(O)[C@@H](N)CCCNC(=N)N)[C@@H](C)CC)C(O)=NCC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(C)C)C(=N)O
|
186,790,491
|
CCn1cc(-c2csc(=N)[nH]2)c(=O)c2cc(N3CCN(C/C(C)=N/OC)CC3)c(Cl)cc21
|
187,034,396
|
Cc1nc(N(C)c2cccc(F)n2)c2ccccc2n1
|
187,991,016
|
COC(O)=N[C@@H](C)C(O)=NC[C@@]1(O)C2CC(C)[C@H]1CC(S(=O)(=O)c1cc(C(O)=Nc3ccc(F)c(F)c3)ccc1Cl)C2
|
188,243,328
|
CCn1nccc(N2C[C@@H](c3ccc(OC)cc3)C(NC(=O)c3ccc(Cl)cc3)C2=O)c1=O
|
188,357,741
|
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC
|
188,576,060
|
CCCCN=C(O)COc1ccc(C(=O)c2c(CCCC)oc3ccccc23)cc1
|
188,734,093
|
C=C1CCC(n2c(=O)oc3c(C(C)C)cccc32)C(=C)N1
|
188,878,458
|
OC(=NC1CCC(C(F)(F)F)CC1)[C@H]1CCNC(C(F)(F)F)C1
|
189,088,324
|
COc1cc(OCc2cccc(-c3cccc(COc4cc(OCc5cncc(C#N)c5)c(CNCCCC(=O)O)cc4Cl)c3C)c2C)c(Cl)cc1CNCC(O)=NSC
|
189,281,982
|
COC(=O)c1ccc(C2CC2)c(SCl)c1
|
191,205,939
|
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CI.CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC.O=C(O)CI.O=C1CCCCCC1.O=C1CCCCCCO1
|
191,527,948
|
Cl.Cl.Cl.Cl.NS(=O)(=O)c1ccc(C[n+]2ccc(-c3ccccc3)cc2)cc1.[Cl-].[Cl-].[Cl-].[Cl-].[O-]C(C[n+]1ccc(-c2ccccc2)cc1)=NCCCOCCOCCCN=C([O-])C[n+]1ccc(-c2ccccc2)cc1.[O-]C(C[n+]1ccc(-c2ccccc2)cc1)=NCCOCCOCCN=C([O-])C[n+]1ccc(-c2ccccc2)cc1.c1ccc(C[n+]2ccc(-c3ccccc3)cc2)cc1.c1ccc(C[n+]2ccc(CCc3cc[n+](Cc4ccccc4)cc3)cc2)cc1
|
192,195,068
|
Cc1nc(N2CCC(C)(N3CC[C@H](O)C3)CC2)cc(=O)n1[C@@H]1C=CC[C@H](Cl)C1Cl.Cc1nc(N2CCC(C)(N3CC[C@H](O)C3)CC2)cc(=O)n1[C@H]1CCCC(Cl)=C1Cl
|
192,779,335
|
CC(c1cc(Cl)cc2cn[nH]c12)C12CCC(O)(CC1)CC2
|
192,670,619
|
COCCn1c(Cc2ccc(-c3cccc(Oc4cccc5ccccc45)n3)cc2F)nc2ccc(C(=O)OC)cc21
|
193,393,918
|
CCC(C)(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1.CCC(C)(CO)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(CO)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3C4CC5(O)CC3C(C1)C(C5)C4C2.CCC(C)C(=O)OC12CC3CC(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)C(=O)OC12CC3CC4C1CC1CC2C(C3)C4(O)C1
|
193,609,494
|
N=C(O)C12CC3CC(CC(CC(=O)C4(NS(=O)(=O)c5cc(Cl)cc(Cl)c5Cl)CCC4)(C3)C1)C2
|
193,715,536
|
C=CN1c2ccc(C)cc2Sc2cc(C)ccc21.C=Cc1ccc(N2c3ccc(C)cc3Sc3cc(C)ccc32)cc1.CC(F)(F)c1ccc2c(c1)Sc1cc(C(C)(F)F)ccc1N2c1ccc(C(F)(F)F)cc1.CCN1c2ccc(C)cc2Sc2cc(C)ccc21.CCN1c2ccc(C)cc2Sc2cc(C)ccc21.COCCN1c2ccc(C)cc2Sc2cc(C)ccc21
|
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