Datasets:
bisectgroup
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UniChem

Dataset card Data Studio Files
xet
Community
UCI
int64
3
201M
smiles
stringlengths
1
3.66k
78,868,877
CCc1cc(CCC(C)(C)CN)cc(OC(F)(F)F)c1
79,482,013
O=C(O)/C=C/c1c(-c2cccc(Br)c2)cc(Sc2cc(-c3cccc(Br)c3)c(/C=C/C(=O)O)c(C(F)(F)F)c2C(F)(F)F)c(C(F)(F)F)c1C(F)(F)F
79,384,669
CCCCCc1ccc(C=Cc2cccc3cc4cc5ccccc5cc4cc23)cc1
79,768,066
CCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
80,090,249
C=C1CCCC2=NCC(C)C(C)CC23CCC(C2CCC(=O)O2)=CC3C2OC3(CC(C)CC2O3)CC2OC3(CCC4(OC(CCC4(C)O)C1)O3)CC(C)C2O
80,433,588
COCc1ccc(C2CCCN2Cc2ccccn2)o1
80,556,452
COc1ccccc1N1C(=O)C(=Cc2ccc(C)o2)C([O-])=NC1=S
81,283,336
O=C1COC2CN(c3ncccn3)CC2N1Cc1cccnc1
81,460,569
COc1ccc(CN2CCCCCC=CC3CC3(C(O)=NS(=O)(=O)C3CC3)N=C(O)C3CC(O)CN3C2=O)cc1
81,633,016
CCC(C)(C)C(O)=NC(COCc1ccccc1)c1nnc2ccc(Cl)cn12
82,039,688
COc1ccc(C2CCc3cc(O)ccc3C2)c(NCCCc2ccc(OCC3(N)CCCC3)cc2)c1
82,142,431
CS(=O)(=O)c1cccc(CCN2C(=O)C3CC(C(=N)O)CCC3N=C2O)c1
81,955,480
CCc1ccc(C=CC(O)=NC2(C(=O)O)CCOC2)cc1
82,333,800
CC(C(O)=NC(Cc1cccc2ccccc12)C(=O)O)c1ccccc1
82,578,945
COc1ccc(NS(=O)(=O)c2cc(F)ccc2C)c2c1CC(N(C)C)CC2
82,831,575
CC1CCC2NNNC2C1.OCc1ccccc1
83,305,402
CCC(C=O)N=C(O)C1CC(OCc2ccccc2-c2ccccc2)CN1C(=O)C(N=C(O)C(N=C(O)c1cnccn1)C(C)C)C(C)C
83,558,619
CN1C(=O)C2C(=[N+](C)C1=O)NC(=NN=Cc1ccccc1O)N2Cc1ccccc1
83,869,139
CC(OC(=O)CCN=C(O)C12CC3CC(CC(C3)C1)C2)C(=O)c1ccc(F)cc1
85,507,797
CCCCC(CC)CNS(=O)(=O)c1cc(C)c(Br)s1
85,470,720
CCOc1ccc(NC2CCCSC2C)cc1CO
85,401,445
C=CCN=C(O)COc1c(F)cc(CC(C)N)cc1F
86,080,012
CCCN(CC)CC1Cc2ccccc2N1
86,918,541
C[C@H](NCC1CCCCN1C)c1cccnc1
87,842,900
CCCCn1c(CCC(=O)O)nc2cc(OCC)ccc21
87,792,520
C/C(=C\CCCN)c1ccc(F)cc1F
88,542,092
COc1cc(C2(O)C(O)=Nc3ccccc32)ccc1Cl
89,016,349
CCCN=C(O)CN1CCNc2cc(C)ccc21
88,767,512
CN(C)C(=O)N1CCC(N(C)CC2CNCCO2)CC1
90,369,275
CC(O)=NC(=Cc1ccccc1)C(O)=NN=C(O)CSc1ccc(C)cc1
90,783,013
C=CCC(=O)OCC=C(C)CCC(=O)CCCCN=[N+]=[N-]
92,281,646
CC(C)n1ncc(Cl)c1C(N)CS(C)(=O)=O
92,177,786
CC#CCCNC1(CN)CCC(c2ccccc2)CC1
93,538,983
FC(F)(F)SCCOc1c(Cl)cc(Cl)cc1CBr
94,153,353
Cc1nn(C)c(Cl)c1CNC1CCCCC1O
95,235,956
Nc1c(Cl)cccc1C(O)=NCC(=O)N1CCCC1
95,217,399
Clc1ccc(CSCCCCNC2CC2)cc1
95,186,341
CC(C)C(C)(O)CN1CCCC(C)(C)CC1
95,637,742
CC1=CCN(CC(=O)N(C)CCCN)CC1
97,961,346
Cc1cc(N2CCOCC2=O)ccc1/C=C/S(=O)(=O)N1CCC2(CC1)NC(c1cccc(OF)c1)=NC2=O
98,294,258
CC(Cl)=C(C)C(=N)Cl
98,757,373
CCCCC(C)(C)c1cc(O)c([C@H]2CC(=O)C3CC2C3(C)C)c(OC(=O)C=CC(=O)O)c1
99,080,101
CCCC(O)(O)C(O)(O)C(=O)[C@H](O)[C@@H](O)[C@H](O)CO
99,499,792
CC(C)(C)c1ccc2c3cc[c-](C(C)(C)C)cc-3cc2c1.[C](Cc1cccc2ccccc12)Cc1cccc2ccccc12.[Cl-].[Cl-].[Zr+2]
100,587,312
COC(=O)c1cccc(C#Cc2cncc3cc(/C=C4\SC(=S)N=C4O)oc23)c1
100,497,498
CCCCCCCCC(C)OC(=O)c1cccc(C(=O)OC(C)CCCCCCCC)c1
101,365,716
c1ccc(-c2ccc3ccc4c(-c5cccc(-c6cc(-c7ccc(-c8cccnc8)cc7)nc(-c7cccnc7)n6)c5)ccc5ccc2c3c54)cc1
101,430,441
CC(O)=N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](CO)OC(O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3N=C(C)O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
102,662,931
CCO[C@@H]1C[C@@](O)(CN=c2ccc3nnc(C(F)F)n3[nH]2)C1(C)C
104,183,456
CCN1C(=O)CN(c2ccc(C)cc2)C(=O)[C@@H]1c1ccccc1
104,550,662
CC[C@H]1CCCN(C(=O)[C@H]2CCCN2)C1
105,007,895
CCOc1ccc(/C=N\N=C(O)[C@@H](C)Oc2ccc(C)cc2Br)cc1OC
105,241,504
C[C@@H](N)[C@@H](Oc1ccc(F)cc1)c1ccc(Cl)cc1
106,105,735
CCOc1cc([C@@H]2[C@H](N)CC(=O)N2CC(C)C)ccc1OC
106,357,630
CCC(=O)c1ccc(NCCOC)cc1
106,742,936
O=C(Cn1cc(Cl)cn1)N1CCC[C@H](Cc2ccccn2)C1
107,621,847
CN1C[C@@H](O)[C@H](C(=O)O)C1
108,353,384
OC(CC1CC1)=N[C@@H]1COCCC12CCN(Cc1cccs1)CC2
109,516,621
O=C(Nc1ccc(NC(O)=Nc2ccccc2)cc1)[C@@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
109,866,818
COCCn1nc(-c2nc(Cc3ccccc3Cl)no2)ccc1=O
110,460,232
CCCCCC(=O)[C@H](C#N)C(O)=Nc1cc(C)c(Cl)cc1OC
110,737,089
N#Cc1nc(/C=C\c2ccc([N+](=O)[O-])cc2)oc1N1CCN(C(=O)COc2ccccc2F)CC1
110,799,919
COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)Cc2ccccc2)cc1
110,610,568
OC(=Nc1cnc(-c2ccccc2)s1)[C@@H]1CCCN1
112,159,934
COc1c(Br)cc(CNCC(C)(C)CCCO)cc1Br
112,555,766
CCc1[nH]nc(C(=O)NC2(C)CCOC2C)c1S(N)(=O)=O
113,333,034
CCOC(=O)CN(CC)CC(C)=CCl
114,538,684
CCc1nnc(N=C(O)C(C)C(=O)O)s1
115,162,495
Cc1ccc(C(C)C)cc1Oc1ccc(Br)cc1CCl
115,080,482
CCn1cccc1CNc1ccc(Br)nc1C
114,843,926
Nc1cc2oc(-c3cccc(Br)c3F)nc2cc1Cl
115,463,070
CCOc1ccc(CC(O)=NCCN=C(O)c2c(Cl)ccc(Cl)c2OC)cc1
117,493,917
CC(C)C(=O)N(C)Cc1cnc2ccccc2c1
117,427,850
CC(O)=Nc1nnc(S(=O)(=O)NCCC(O)c2ccc(F)cc2)s1
118,008,093
CN=C(NCCC(=O)Nc1ccc(Br)cc1C)N1CCC(C(=O)OC)CC1
118,385,047
CCCCN=C(NCCc1cccc(C(O)=NC)c1)NCc1nnc(C)n1C
120,204,684
O=C(O)[C@@H]1CCCN(C(=O)c2ccc(Cl)nn2)C1
120,665,893
COc1ccc(CN(C)C(=O)C(N)=O)cc1OC
122,311,938
CC(C)CCN1CCC(CNC(=O)C(=O)Nc2ccc(-n3cncn3)nc2)CC1
122,218,385
CC(C)(C)[C@H](N)C(O)=Nc1cccc(S(=O)(=O)NC2=NCCC2)c1
122,222,019
COc1ccc(S(=O)(=O)Nc2cnccc2-n2cc(C)cn2)cc1C
122,280,292
Cc1cc(C)cc(-n2ccnc2SCCS(=O)(=O)C(C)C)c1
123,752,884
CCOC(=O)CCC1CCCN(C(O)=NCc2ccccc2-n2ccnc2)C1
123,772,526
CNC1CCCN(C(=O)C2CCCCO2)C1.Cl
124,211,075
Cc1cc(C(=O)NC2CCCC(N(C)C)C2)ccc1-n1cncn1
124,217,298
Cc1ccc(C)c(N=C(O)c2c(C)oc3ccccc23)c1
124,799,978
N#Cc1cc(NC(=O)C2(c3cccc(F)c3)CCOCC2)ccc1Cl
125,723,328
Cn1nc2c(cc1=O)CN(C(=O)C=Cc1ccc(C(F)(F)F)cc1)CC2
125,536,550
COc1cccc(F)c1N=C(O)CCCOc1cccc(Br)c1
126,657,394
CC(C)CS(=O)(=O)Cc1cc2ccccc2nc1Cl
127,662,640
CCc1ccccc1CN=C(O)NCC(c1ccc(OC)c(OC)c1)N(C)C
128,378,865
CCN(CC)C(=O)c1ccc(NC(O)=NCC(O)C2CCCCC2)cc1Cl
129,082,588
CC(C)COC1CCN(CCCC#N)C1
129,473,510
CC1Cc2ccccc2CN1C(=O)c1ccc(CS(C)(=O)=O)cc1
129,466,377
O=C(OCCC(F)(F)F)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1
129,778,792
CSc1nc(C)c(CCC(=O)N(C)OCc2ccccc2)c(O)n1
129,777,529
COc1ccccc1C=NOCC(=O)N(C)C1CCCCC1C
130,861,251
CCOc1ccc(N=C(O)C(=O)NC(c2nc(C3CC3)no2)C(C)C)c(C)c1
130,831,936
COC(O)=N[C@H](C(=O)Nc1ccc(N2CCC(CN(C)C)CC2)cc1)C(C)C
131,475,606
CC(N=C(O)N1CCCN(c2cccnn2)CC1)c1ccc2ccccc2c1