Datasets:
bisectgroup
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UniChem

Dataset card Data Studio Files
xet
Community
UCI
int64
3
201M
smiles
stringlengths
1
3.66k
131,726,037
Cc1ccn2ncc(C(=O)O[C@@H]3CCN(Cc4ccccc4)C3)c2n1
132,336,086
Cc1nc(CN2CCCN(C(=O)CC3C(O)=Nc4ccccc43)CC2)cs1
133,176,538
COC(=O)c1ccccc1N=C([O-])C[n+]1ccn(-c2ccc(C(C)=O)cc2)c1.Cl
133,160,979
OC(=Nc1c(F)cc(F)cc1F)NC1C2CCOC2C12CCCC2
133,828,289
COCc1ccsc1C(O)=Nc1cc(-c2ccncc2)ccc1C
135,940,365
Cc1nc(CC(=O)N(Cc2ccco2)c2ccccn2)cs1
136,926,135
O=C(Nc1cccnc1Br)C(=O)N1CCN(c2ccccc2)CC1
138,597,664
CC1CCC(C(=N)O)CN1Cc1cccc(OC(F)(F)F)c1
138,767,207
CC(C)C1CCN(C(O)=NC2CCOC3(CCCC3)C2)CC1
139,169,916
CCC(CC)(CN=C(O)N1CCN(c2ccccc2C#N)CC1)C(=O)OC
139,431,012
CC(C(O)=NCC(O)COc1ccccc1Br)c1ccccc1
139,664,256
CC(c1ccc(OC(F)(F)F)cc1)N1CCC(c2cc[nH]n2)CC1
139,544,433
COCc1ccccc1N=C(O)N1CCN(C(C)C)CC1
141,821,202
CON=C(C(=O)N(Cc1ccc([N+](=O)[O-])cc1)C(C)C)c1ccco1
142,616,652
Cc1c(C(O)=NNc2ccc(Br)cc2)cnn1-c1ccc(F)cc1
142,582,538
CC(C)COC(=O)N1CCCN(C(O)=Nc2cnn(-c3ccccc3)c2)CC1
143,030,897
CCCC(=O)N1CCCC(C(O)=NCCC(C)N)C1
143,348,432
CC(Cc1ccc(O)cc1)N=C(O)c1ccc([N+](=O)[O-])c2cccnc12
144,510,996
Cc1noc(C)c1CN=C(O)NCC1(c2cccc(Cl)c2)CCOCC1
145,458,988
COc1cccc2c(=O)oc3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc3c12
145,927,347
Cl.NCc1ccc(C(=O)N2CCN=C(O)C2)cc1
147,362,820
CN1CCN=C1NCC1(Cc2ccccc2)CC1.I
147,805,054
COc1cccc(-c2nc3ccccn3c2Sc2ccc(C)cc2)c1
147,933,344
COC(=O)C(C)OC(=O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CC2
148,142,803
Cc1ccn2cc(CN=C(O)CC3COCCN3)nc2c1.Cl.Cl
148,929,043
CCCc1nnsc1C(=O)N1CCN(c2nc(C)cc(N3CCCCC3)n2)CC1
149,305,954
CCCOc1cccc(C2=C(O)C(=O)N(c3ccc(C(=O)OCC(C)C)cc3)C2c2ccc(O)c(Cl)c2)c1
150,042,653
CN=C1N[C@H]2C(C[C@@H](CO)[C@@H](O)[C@@H]2O)S1
149,987,302
CC(C)CC(C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N)N=C(O)OC(C)(C)C
152,941,809
COc1cc(C)c(-c2ccc(C(=O)N(C)C[C@H]3CC(=O)N(C)C3)cc2)cc1C
154,225,225
CC(C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@@H](C)CCc1cc(O)ccc1O
155,664,889
CCCc1c(O)ccc2c1O[C@H](c1ccc(CC)c([N+](=O)[O-])c1)CC2=O
155,750,676
O=C(c1ccco1)[C@H]1C(=O)c2ccccc2O[C@@H]1c1ccc(OC(F)(F)F)cc1Cl
156,818,730
NS(=O)(=O)N1CCc2ccccc2[C@@H]1C(=O)O
157,437,002
CN1C(=O)c2ccc(S(=O)(=O)N[C@H](CN)C3CCCCC3)cc2C1=O
157,729,838
Cc1nc2ccc(N=C(O)N(C)[C@H]3CCN(C)[C@H](C)C3)cn2n1
157,560,667
CCC[C@H](C)CC(=O)N1CCC[C@]1(C)C(=O)O
158,023,492
CO[C@]1(C)CCN([C@@H]2CCC[C@H]2O)C1
158,408,480
OB(O)c1cccc(N=C(O)C(F)F)c1
159,318,255
Nc1cc(C(F)(F)F)c(OC(F)(F)F)cc1O
159,525,130
O=C(O)c1cccc(N=C(O)N2CCC(N=C(O)/C=C/c3ccc(F)cc3)CC2)c1
160,247,731
COc1ccc2c(c1NCC(=O)N1CCN=C1O)CCC2
161,263,249
CC(N=C(O)C(Cc1cnc[nH]1)N=C(O)CCCC(=O)O)C(=N)O
161,704,265
CN1C=CC(Cc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C=C1
162,525,325
C=CCCc1coc(Br)c1
163,724,339
CC1Cn2ncc(OC3CCCC3)c2CN1C(O)=Nc1ccc(F)c(Cl)c1
163,934,518
C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1N
163,902,077
CC(C)C(O)=Nc1cc(N2CCOCC2)ccn1
164,210,988
c1cc(-n2nccc2CNC2CCOC3(CCC3)C2)ccn1
165,277,329
COC(=O)c1ncc(-c2ccccc2OC(F)(F)F)cc1F
166,730,000
Cc1cc(I)c(CC#N)nc1OC(F)(F)F
167,134,678
CCC#CCn1c(Cc2c(F)cccc2Cl)noc1=O
167,565,011
CC(C)C(O)CCc1ccc2c(c1)CCN1C2=CC(OC[C@@H]2COCCO2)=NC1O
168,157,361
CC1=C([O-])C(=O)CC(C)(C)C1=CC(=O)/C(C)=C/[CH+]/C=C(C)\C=C\C=C\C(C)=C\C=C\C(=C\C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O)CO
168,317,656
Cc1cc(C=NCCC(C)C)c([O-])c(C(C)(C)C)c1.Cl.[Cl-].[Zr+2]
169,425,905
CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCC/C=C\C/C=C\C/C=C\CCCCC
169,622,894
COC(=O)N(C(=O)c1ccccc1)c1c2ccccc2nc2ccccc12
169,574,138
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCC)OC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
169,808,993
C=C/C(=C\C=C\C1(c2ccccc2)c2ccccc2-c2ccccc21)Nc1ccc2c(c1)oc1cc(-c3ccccc3)ccc12
169,927,413
CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5c4-c4cc6c(cc4C5(C)C)-c4ccc(N(c5ccc(-c7ccccc7)cc5)c5ccc(-c7ccccc7)cc5)cc4C6(C)C)cc3)cc21
169,920,165
CC/C(=C\NC)c1cccc(CC(O)=NC2=NC(C(F)F)CCC(N3CCC(C=N)(C4CC4)C3=O)=C2)c1
1,266,697
CCOc1ccc(O[C@H](C)C(O)=NN=C(O)[C@@H](N=C(O)c2ccccc2F)C(C)C)cc1
4,239,796
C[C@@H]1CN(CC(=O)N(C)Cc2ccco2)CCN1Cc1[nH+]ccn1C
5,589,512
CC[C@H](NC(=O)C(O)=Nc1ccc2c(c1)CCCN2C)c1cccc(Cl)c1
5,520,572
CC1CCN(Cc2ccc(C[NH+]=C(O)CCCc3ccccc3)cc2)CC1
7,290,844
CCC[C@@H](C(O)=Nc1ccc(CC)c(S(N)(=O)=O)c1)c1ccccc1
8,863,559
CCN(Cc1ccccc1C)S(=O)(=O)c1ccc(OC)cc1C
12,299,398
CC[C@H](C)N(C)CC[NH+]=C(O)Nc1ccc(C)c(F)c1
13,045,539
Cc1ccc(COc2ccc(C=C(C#N)C#N)cc2)cc1
14,878,991
CC(C)c1cc(C(O)=N/N=C/c2coc3ccc(Cl)cc3c2=O)cs1
23,151,540
OC(=NCC1CCN(c2ccc(F)cc2)C1)C1CCCN(Cc2cccc(F)c2)C1
23,471,720
CCN1CCN(CC(O)=Nc2sc3c(c2C#N)CCCC3)CC1
24,542,470
CCCOc1cccc(N=C(O)c2ccccc2C(=O)O)c1
24,351,633
CCc1nc(C)c(CN2CCC(CCC(=O)N(C)Cc3ccccc3)CC2)[nH]1
28,511,889
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC2(CC1)NC(Cc1ccccc1)C(=O)N2Cc1ccccc1F
28,620,359
Cc1ccc(OCC(=O)O)c(C(=O)c2ccc(Br)cc2)c1
44,098,111
Cc1cc(Cl)ccc1-c1ccc(CC(C)N)o1
56,481,642
CNCC1CCCN1c1nncs1
60,728,619
COc1cc(-c2nc3cc(C)ccn3c2N=Cc2cn(Cc3ccccc3F)c3ccccc23)ccc1O
60,729,034
COc1ccc(N=C(O)C2CCCN2C(=O)C2CCN(CC(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3C)CC2)cc1N=C(O)c1cccc(C)c1
63,123,627
COc1ccccc1CCN1Cc2cc(NS(=O)(=O)c3ccccc3C#N)ccc2OC(C)C1=O
66,360,479
CC[C@@H](OC(=O)c1ccc(C)nc1)C(=O)N=c1cc(C)o[nH]1
70,422,512
Cc1ccc(N2CC3CC2CN3C(=O)OC(C)(C)C)cn1
76,643,507
CCOc1cc(C=C2N=C(c3cc([N+](=O)[O-])ccc3Cl)OC2=O)cc(Br)c1OCc1ccc(C)cc1
77,958,623
COC(=O)c1ccc(CN2C(=O)C3C=CC=CC3=[N+](Cc3nc4ccccc4n3CCn3cnnn3)C2=O)cc1
78,960,188
CCCCCN(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
87,463,389
CC1(CNCc2cc(Br)ccc2[N+](=O)[O-])CCCS1
86,098,351
CN=c1cc(C(O)=NCC2CCCS2)cc[nH]1
108,174,146
CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)C[C@@H]1[C@@H]1CCCC(=O)C1
111,342,765
Cc1ccc(C)c(C(N)COc2cc(F)ccc2C)c1
114,882,846
CCNCCN=C(O)c1ccc(Cl)c(Br)c1
119,750,063
Cc1ccc(N(CCC(=O)N2CCCCCC2)S(C)(=O)=O)cc1Cl
131,453,760
CN(C(=O)c1cnc2c(c1)c(=O)n(C)c(=O)n2C)C1CCSC1
138,352,008
CC(C)CC(C)(C)CN=C(O)N1CCCC(C(O)=NCC2CC2)C1
141,765,700
COC(=O)c1cccc(N=C(O)N2CCC(COCc3ccccc3)C2)c1
142,345,236
Cc1ccnc(NN=C(O)c2ccc3[nH]c(C)c(C)c3c2)c1
150,193,126
CCc1ccc(-c2cc(C(=O)OC)c[n+](C=O)c2)cc1F
154,041,757
C=CCc1c(-c2ccccc2)n(C2=NNC(S)=N[C@@H]2N)c2ccc(C(F)(F)F)cc12
165,979,996
CC(NC(=O)c1ccc(=O)n(-c2ccccc2)n1)c1ccc(F)c(F)c1
170,963,636
CCCC1CC=C(/C(F)=C(\F)C2=CCC(CCC)CC2)CC1