Datasets:
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UniChem

Dataset card Data Studio Files
xet
Community
UCI
int64
3
201M
smiles
stringlengths
1
3.66k
171,502,470
O=C(N=c1[nH][nH]c2ccc(OC3CCCC3)cc12)c1cccc2ccccc12
171,585,190
CCCCCCCCC[N+]1(C)CCCCC1.[Br-]
171,652,955
O=C(O)C1=C(C(=O)O)CC(C#Cc2ccccc2)(C(=O)O)C=C1
172,007,279
CCC(/C=C/CC(C)O)O[O]
171,979,171
CC1CC(C(O)=NC(=NC2CC(F)CC(Cl)C2)NC2CC(C(F)(F)F)NN2C)ON1
172,503,388
CC=CN(Cc1ccccc1)c1cccc(OCC)c1
172,818,357
C/C(O)=C/C(=O)F.C/C(O)=C/C(=O)F.C/C(O)=C/C(=O)F.C/C(O)=C/C(=O)F.C/C(O)=C/C(=O)F.C/C(O)=C/C(=O)F.[Fe].[Fe]
173,601,522
CNCCC(Oc1cccc(N=C(C)c2c(C)nnc(N(C)C)c2N)c1)c1cccc(OC)c1
174,416,070
O=C(O)c1cn2c3c(c(N4CCN(P(O)Oc5ccccc5)CC4)c(F)cc3c1=O)OCC2
175,376,208
C=CNC/C(=C/CCC(CC)c1cccc(CCC)c1)c1cc[nH]c1C
176,084,602
O=CO.[B+]=C1C=CC(OCc2c(OC)cccc2OC)=C[C-]1F
175,935,134
Cc1ccc(C(=O)CCCN2CCC(C)C(C)(C)C2)cc1
177,429,188
COc1cc(-c2nc3ccccc3[nH]2)cc2c1OCO2
178,087,293
Nc1cc2c3c(ccn2CCCO)c(-c2nc4c(=O)c(N)cc5c4c2ccn5CCCO)nc3c1=O
178,104,141
CC[C@]1(C)CN(C(=O)N2CC3CCc4cc(C(F)(C(F)(F)F)C(F)(F)F)ccc4C3(S(=O)(=O)c3ccc(F)cc3)C2)CCC1C(=O)OC
178,560,263
CC12C3C4CC5CC6C7CC8CC4C3C3C4C9C%10C%11C7C6C%11C6C8C%10(C64)C4(C)C9C1C4(C)C532
178,744,015
C=C(C)[C@@H]1CCC2(C)CC[C@]3(C)C(CC[C@H]4C3(C)CC[C@@]3(N)C(C)(C)C(C5=CCC(CCO)(C(=O)O)CC5)=CC[C@]43C)[C@@H]12
178,913,079
CSO/N=C(/C#N)c1ccc(/C(C#N)=N\OSC)cc1
179,235,241
CC1C=CC=C(CCC[C@@H](C[C@H](C)c2ccc(C3=CC=C(Cl)CC3C)cc2)C(=O)O)C1
180,405,215
CCCC1CC(=O)[C@@H]([C@H](O)C2CCCCC2)N=C(O)C12CCC(CCc1ccc(Oc3ccc(C(=O)OC)cc3)cc1)CC2
180,558,255
C=CC(O)=N/C=C/C[N+](C)=C1C=CC(=C2C(O)=C(c3ccc(NC)cc3)C2O)C=C1
181,179,233
COC(=O)C(CCC(=O)[O-])Oc1cc(F)c(Br)cc1[N+](=O)[O-]
181,550,627
CC(=O)Oc1cc2c(c(OC(C)=O)c1OC(C)=O)OCC(C(O)=NN=[N+]=[N-])=C2
181,869,003
[N-]=[N+]=NC(O)=Nc1ccc2nccn2c1
182,582,875
[N-]=[N+]=Nc1ccc(OC(C(=N)O)C2CC2)cc1
183,340,642
[N-]=[N+]=NC1=CC(Cl)C(c2ccccc2OC(F)(F)F)(c2c(CCN)ccc3c2Cc2ccccc2-3)C=C1
183,809,604
CCc1ccccc1C(c1cccc(OC)c1O)S(=O)(=O)c1ccc(C)cc1
184,879,739
CNc1cnc2c(C)cccc2c1C
184,873,946
CC#Cc1ccc(C2=NC(CC(=O)OC(C)(C)C)c3nnc(CCC(C)(N)C#Cc4ccc(C5=NC(CC(=O)OC(C)(C)C)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)n3-c3sc(C)c(C)c32)cc1
185,220,608
Clc1nn(-c2ccccc2)c2ncncc12
186,425,699
CCOc1nc(C(=O)N2CCOc3c2cccc3C(F)(F)F)co1
186,925,263
Cc1noc(CC(=O)N2CCCn3c(nnc3CN(C)C(C)C)C2)n1
187,581,213
NS(=O)(=O)NC1CC2=C(/C=C/Br)[C@H](c3ccc(F)cc3Cl)N=C(c3nccs3)N2C1
188,031,608
Cc1cc(-c2c(-c3ccccc3)[nH]c(=N)n3c(=O)n(CC4CCCOC4)nc23)cc(CO)n1
188,299,676
COC1CCC(C(O)=N[C@H]2CC[C@H](c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](N=C(O)N5CC[C@@H](N=C(O)OCc6ccccc6)C5)c5ccccc5)[nH]4)cc3)CC2)CC1
188,837,516
Cc1ccc(NC(=O)[C@H](C)N=C(O)[C@@H](N=C(O)CCOCCOCCOCCOCCOCCOCCOCCOCCN=C(O)CCN2C(=O)CC(C3CCCCCCCC3)C2=O)C(C)C)cc1
192,004,557
CC(C)c1cc(CN2CCC2)ccn1.CC(C)c1cc[nH]n1.CC(C)c1cccc(N2CCC2)n1.CC(C)c1cccnn1.CC(C)c1ccn(C)n1.CC(C)c1ccnc(CN2CCC2)c1.CC(C)c1ccnc(CN2CCC2)n1.CC(C)c1ccnc(CN2CCCCC2)n1.CC(C)c1ccncn1.CC(C)c1ccnn1C.CC(C)c1ccno1.CC(C)c1cnc[nH]1.CC(C)c1cncc(CN2CCC2)n1.CC(C)c1cncc(CN2CCCCC2)n1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1cnco1.CC(C)c1ncc[nH]1.CC(C)c1ncccn1.CC(C)c1ncco1.Cc1cc(C(C)C)n(C)n1.Cc1cc(C(C)C)no1.Cc1nnc(C(C)C)o1
192,777,930
c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6c6sc7ccccc7c6c43)-c3ccccc3-5)n2)cc1.c1ccc(-c2cccc(-n3c4cccc5c4c4c6c(cccc6c6sc7ccccc7c6c43)-c3ccccc3-5)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6c6sc7ccccc7c6c43)-c3ccccc3-5)n2)cc1.c1cnc(-n2c3cccc4c3c3c5c(cccc5c5sc6ccccc6c5c32)-c2ccccc2-4)nc1
192,797,082
C=CC(=O)N1CCC[C@@H](N=c2[nH]c(Nc3ccc(O[C@H]4CCOC4)cc3)ncc2F)C1.C=CC(O)=Nc1cccc(N=c2[nH]c(Nc3ccc(Oc4cccnc4)cc3)ncc2F)c1
192,935,066
CC(=O)N1CCC(OC(C)C)CC1.CC(C)OC1CC(CO)(CO)C1.CC(C)OC1CC2(COC2)C1.CC(C)OC1CCN(C(=O)C(F)F)CC1.CC(C)OC1CCN(C(=O)[C@H](C)O)CC1.CC(C)OC1CCN(S(C)(=O)=O)CC1.CC(C)OC1CCNCC1(F)F.CC(C)OC1CCS(=O)(=O)CC1.CC(C)O[C@H]1CCN(C(=O)CO)C[C@H]1F.CC(C)O[C@H]1CCNC[C@H]1F.CC(C)S(C)=O
193,671,533
CC(C)C[C@H](N=C(O)[C@@H]1O[C@@]1(Cc1ccccc1)C(=O)O)C(=O)N1CCN(CC=Cc2ccccc2)CC1
194,481,975
COC(C=CCCCCCCCC=O)OC(C=CCCCCCCCC=O)OC
194,662,074
CNc1cccc(-c2noc(C(F)(F)F)n2)n1
194,715,998
Cn1ccc(=O)c(OCc2ccccc2)c1C(=O)N1CCCC(c2cc[nH]n2)C1
195,605,436
C=C(C)c1cccc(F)c1-c1nc(C(N)=O)c(Nc2cccc(OCCN3CCOCC3)c2)o1
195,698,652
CC1C=CC2=C(C1)OC[C@@H](NC[C@H](C)CSc1cccc(C(C)C)c1O)CS2
196,283,337
CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)N=C(O)CCCCCCCCCCCCCCC
198,416,390
C=CC(=O)N1CC2(C1)CN(c1c(S(C)(=O)=O)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4[nH]c(=N)cc(C)c4C(F)(F)F)c(F)cc13)C2
198,445,993
C[Si](C)(CCCO/C=C\OOOOOOOOOOOOOOCCO)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)CCCOCCOCCCCCCCCCCCCCCC=O
198,842,335
COc1ccc(C(N2CCN=C(O)CC2)C(F)(F)F)cc1
198,858,176
CN(C)Cc1cccc(C(=O)/C=C/c2cnc(C(C)(C)C)nc2)c1
199,389,356
OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
199,633,253
Cc1cc(C)c(NC(=N)NC(=N)N)c(S(=O)(=O)O)c1
200,182,334
C[C@H]1CCN(C[C@@H]2Cc3ccccc3CN2)C1
200,595,642
COCC1=C2C(=N[C@H](c3ccccc3)[C@@H](n3nnc4ccccc43)[C@@H]2O)NN1
153,236
OC1(C2CC2)CCN(C(c2ccccc2)c2ccccc2)CC1
294,063
COc1cc2nc(N(C)CCCN=C(O)C3CCOC3)[nH]c(=N)c2cc1OC.Cl
604,765
O=C1c2ccccc2C(=O)N1CCOC(=S)Nc1ccc(Br)cc1
750,531
COc1ccccc1CC(O)=Nc1ccc2c(C)cc(=O)oc2c1
1,930,190
COc1ccc([C@@H]2[C@@H](C(=O)N3CCc4ccccc4C3)CCC(=O)N2c2ccc(OC)cc2)cc1
2,101,578
C/C(=N\NC(=O)c1ccc(C)cc1)c1oc(C)cc1C
4,369,160
COC[C@H](C)N=C(O)CCCSc1nc(-c2cccs2)cc(C(F)(F)F)n1
5,209,774
OC(CN1CCC[C@@H]1c1cccs1)=[NH+]c1cc2[nH]c(O)nc2cc1Br
7,109,958
COc1ccc(CN(Cc2ccncc2)Cc2c(OC)cccc2OC)cc1
7,741,868
CCc1ncc(C(O)=NCCCN(C)S(=O)(=O)CC)s1
8,407,246
OC(CSc1ccc(F)cc1)=Nc1nc(-c2ccc(Br)cc2)cs1
8,489,452
COc1cc(/C=N/c2c(C)cc(C)cc2C)ccc1OCC(=N)O
11,210,256
COC(=O)c1ccc(C(O)=NC(S)=Nc2cccc(C(=O)N3CCC(C)CC3)c2)cc1
11,254,582
C[C@H](CC(O)=Nc1cc(F)c(S(C)(=O)=O)c(F)c1)C1CC1
13,532,302
O=C(c1ccccc1)[C@H](Cl)C[C@H](Cl)C(=O)c1ccccc1
14,026,734
CCCC(O)=Nc1cccc(NC(=O)C(=O)NC[C@H]2CC[C@H](C)CC2)c1C
14,886,937
C=CCN=C(O)c1nnn(-c2nc(-c3ccccc3)cs2)c1C
16,967,378
CC(C)c1nnc(SCCC(O)=Nc2ccccc2)o1
17,482,262
Cc1sc2nc(SCC(=O)N(C)c3ccccc3)n(Cc3ccccn3)c(=O)c2c1C
18,468,098
C[C@H](Nc1ccc(OCc2ccccn2)c(Cl)c1)C(O)=Nc1ccccc1Cl
19,119,485
CCN1CCN(C[C@]2(O)CCCN(CCc3ccccc3)C2=O)CC1=O
19,509,181
C=CC[NH2+]S(=O)(=O)c1cccc(C(=O)N2CCN(C)CC2)c1
19,479,956
CS(=O)(=O)c1ccc(OCCCN(Cc2ccco2)Cc2ccco2)cc1
20,822,804
COc1ccccc1-c1nn(-c2ccccc2)cc1C(O)=NC[C@@H](C(C)C)N1CCOCC1
21,064,941
CC[C@@H](C)N=C(O)Nc1cccnc1N1CCCC1
21,618,315
CO/N=C(/c1ccc[nH+]c1)[C@@H](O)CN1CCN(c2ccccn2)CC1
21,947,980
O=C(c1ccn(-c2ccc([N+](=O)[O-])cc2)[nH+]1)N1CCN(C2CCCC2)CC1
22,519,634
C[C@@H]1C[C@H]1C(O)=NCCC(=O)Nc1ccc(OCc2[nH+]ccn2C)cc1
23,125,323
COc1ccc(CCn2c(-c3csc(-c4ccccc4)n3)cc(C(O)=NCC3CCCO3)c2C)cc1
23,923,327
Cl.N=c1nc2c(ncn2[C@H]2C=C[C@@H](CO)C2)c(Cl)[nH]1
24,434,714
Cc1noc(CN2CCC(c3nc4ccccc4s3)CC2)n1
24,582,668
COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccccc3)C2c2ccc(Cl)cc2)nc1C
24,666,488
CC(O)=Nc1ccc(N2C(=O)CC(N3CCC4(CC3)OCCO4)C2=O)cc1
24,990,834
CSc1ccc(OCc2ccc(Cl)cc2Cl)c(Cn2ccnc2)c1
26,158,319
CC(O)=Nc1nc2ccc(O)cc2o1
26,869,628
COc1ccc(C23CCC(O)(CC2)CC3=O)cc1
27,143,132
CC(OC(=O)C[N+](C)(C)C)n1c(Cl)nc2c1c(=O)n(C)c(=O)n2C
27,568,148
CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C1CC(O)=CC=C1O)N2
27,917,674
COc1cccc2c1CN(CC(O)=NC1c3ccccc3Oc3ccccc31)CC2
28,158,394
OCCOc1ccc(N(c2ccccc2)c2ccc(OCCO)cc2)cc1
29,960,368
CCCCN1C(=O)C(CC(C)C)N=C(O)C12CCN(Cc1nc(C)cs1)CC2
30,100,135
COc1ccc(C(C)N=C(O)c2ccc3c(c2)c(C)c(C)n3Cc2ccc(-c3ccccc3C(=O)O)cc2)cn1
30,535,430
N#Cc1ccc(CN2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cn1
31,735,727
CC(C)(C)OC(O)=N[C@@H](CNS(=O)(=O)c1ccc(Br)cc1)C(=O)O
31,814,498
CCC(N=[N+]=c1cc(N2CCCC2)ccn1C)=NN=c1cc(N2CCCC2)ccn1C