Datasets:
bisectgroup
/
UniChem

Dataset card Data Studio Files
xet
Community
UCI
int64
3
201M
smiles
stringlengths
1
3.66k
67,039,708
Cc1cc(C(N)=O)ccc1NC(=O)C(C)N1CCC(C(O)=NCC(O)=Nc2cccc(C(O)=Nc3ccc(F)cc3F)c2)CC1
67,399,371
CCCNC1CCCCCCC1N1CCCC1C
68,579,345
Cc1n[nH]c(C)c1S(=O)(=O)NN=C(O)[C@H]1COc2ccccc2O1
68,952,710
CCc1cnc(CCNC(=O)c2ccc(-n3ccnc3)cc2)s1
69,071,169
O=C(C=Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1
69,580,448
CC(C)CC(=O)C=C(O)CC(C)C.Cc1[c-]c(-c2ccc3ccccc3n2)cc(C)c1.[Ir]
69,809,834
CCC(c1ccccn1)n1cc(-c2nn(C)c3cccc(Cl)c23)nn1
70,127,471
CN(C)C(=O)C(N=C(O)CNC(=O)C(=O)C(CC1CC1)N=C(O)C1C2CC(C)(C)OC2CN1C(=O)C(N=C(O)NC(C)(C)C)C1CCCCC1)c1ccc(Br)cc1
70,050,549
COc1ccc(Cl)c(-c2cc(C3(C)CC(=O)N(C)C(=N)N3)cc3c(Br)csc23)c1
77,128,740
C=CCN(C(=O)C1C2SC3(CC2Br)C1C(=O)N(CCCCCCO)C3C(=O)N(CC=C)c1ccc(N(CC)CC)cc1)c1ccc(OCC)cc1
78,096,221
C=C(C)C(=O)C(O)CC(=O)[N+](C)(C)C.[Cl-]
79,008,768
CCCOC(=O)C(SCCCCCC(C)F)C(C)C
79,512,296
O=C(O)CC(CC(=O)O)(C(=O)O)S(=O)(=O)O
80,032,983
COC1(OC)CC(C(=O)O)N(C(=O)C(CS)C(F)(F)F)C1
79,992,838
Cl.N=C(N)c1cccc(-c2cc(-c3ccc(C(=N)N)nc3)no2)c1
80,369,010
O=S(=O)(CCC1CCCO1)N1CCC(CO)C1
81,944,026
O=C(O)C1CC(N=C(O)COc2ccccc2)NN1
82,475,514
CC(C)CCN1CC2CC3(C)C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1
82,458,833
CC(N=C(NN=Cc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)SCC(=O)O)c1ccccc1
84,275,104
COc1ccc(OC)c(/C=C/C(O)=Nc2cccc(C(=O)O)c2)c1
84,322,131
O=C(COC(c1ccccc1)c1ccccc1)Nc1ccc(CN2CCOCC2)cc1
84,707,391
O=C(O)C1C=CC(N=C(O)CCOc2cccc(F)c2)C1
85,950,942
COC1=C/C(=C2\N=C(Cl)C=C(CC(C)C)N2)C=CC1=O
86,189,468
O=C(CCC1CCCCC1)N1C2CCC1CC(Br)C2
86,814,050
Cc1nc2ccccc2n1CCNC1CC(C)N(C)C1
87,176,666
CC(n1cnnc1CO)C12CC3CC(CC(C3)C1)C2
87,122,131
Cc1cc(N)c(N=C(O)C2CC2c2ccccc2)cc1C
87,612,142
CC(Cl)C(=O)N(CCC#N)CCCN1CCOCC1
87,738,064
C#CCN1C(=O)C(Cc2ccccc2)Oc2cc(N)ccc21
88,834,267
CCc1cc(C2(C)COCCN2)ccc1OC(C)C
89,162,542
CCc1ccc(C2C/C(=C/C(=O)O)CCN2C)cc1
89,586,186
O=C(O)C(=O)NCC1C2CC3CC(C2)CC1C3
89,526,305
O=c1nc(O)ccn1C1CCNCC1
89,378,217
Cc1ncc(O)c(C(=O)C(C)C)n1
90,349,738
CC(=O)C1=C(c2ccc(F)cc2)N=C(S)NC1c1ccc(OCC#N)cc1
90,588,548
N=c1[nH]c(C(=NO)C(O)=NC2C(=O)N3C(C(=O)O)=C(Sc4ccncc4CSCCN=C(O)CN)CSC23)c(Cl)s1
90,757,240
CC(C)CC(N=C(O)C(C)N=C(O)C1CCCN1C(=O)C(CS)N=C(O)C(Cc1ccccc1)N=C(O)C(C)N=C(O)C(C)N=C(O)C(CC(C)C)N=C(O)C(N)CCC(=N)O)C(=O)O
90,958,347
COC(C#Cc1ccccc1)C=Cc1ccccc1
91,599,019
C#CCOc1cc(OC)cc(C(=O)O)c1
91,836,493
Cc1nnc(N=C(O)c2cc(N)ccc2F)nc1C
92,335,074
CC(C)(C#N)CNS(=O)(=O)c1ccc(CBr)cc1
92,579,247
Cc1nc(CN(C)c2cc(C#N)ccc2[C@H](C)O)cs1
92,485,306
N=c1[nH]c2ncnc-2c(NCc2cccnc2)[nH]1
93,104,534
CCC(C)C1CN(CCSC)C(C)(C)CN1
93,384,452
Cc1noc(C)c1CCNC1CCCCC1
93,502,717
CN=C(NN)c1cncc(F)c1
94,284,781
COc1ccc(C(C)N(C)C(=O)c2ccc(N(C)C)nc2)cc1
94,853,999
C#CCCCCCCNCC
95,839,859
CC(CN=C(O)c1cc(Cl)cc(S(N)(=O)=O)c1Cl)C1CC1
95,887,692
CC(C)(C)CC(N)CC(O)=NCc1ccc([N+](=O)[O-])cc1
96,274,801
O=C(c1ccc2c(c1)OCCO2)c1cn(C2CNC2)nn1
96,272,520
CCCc1c(Cl)nc(O)n(CC2CCCO2)c1=O
97,596,457
[OH+]=C1C=CC(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=CC1=C[N-][C@@H]1CCCC[C@H]1[N-]C=C1C=C(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)C=CC1=[OH+]
97,713,316
C=CCC(OC(=O)CCC(=O)O)c1cc(OC)c(OC)cc1[N+](=O)O
97,855,164
OC[C@@H]1O[C@H](O[C@H]([C@@H](O)[C@H](O)CNCC[n+]2ccc(-c3c4nc(c(-c5cc[n+](CCNC[C@@H](O)[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)CO)cc5)c5ccc([nH]5)c(-c5cc[n+](CCNC[C@@H](O)[C@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)CO)cc5)c5ccc([nH]5)c(-c5cc[n+](CCNC[C@H](O)[C@@H](O)[C@@H](O[C@H]6O[C@@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@H](O)CO)cc5)c5nc3C=C5)C=C4)cc2)[C@@H](O)CO)[C@H](O)[C@@H](O)[C@H]1O
99,744,406
C=C(C)N=C(ON)c1ccc(N2CCN(C(C(=O)N(CC)CC)c3cc(F)ccc3Br)CC2)c(F)c1
99,962,782
CN1CC[C@@](O)(C#Cc2cccc(-c3nc(C(N)=O)n4cc(-c5ccn(C)n5)ccc34)c2)C1=O
100,274,364
CCOc1ccccc1N1CCNC(c2c(-c3ccc(Cl)cc3)c(C)cn2C)C1
100,390,557
OCCCCCCCCCCCCCNCCCCCCCCCCCCCO
101,026,564
COC(=O)CC1=CC[C@]2(O[Si](C)(C)C(C)(C)C)[C@H](C1)C2(C)C
102,179,932
CC[C@@H](C(O)=NC(C)(C)C)N(Cc1ccccc1C)C(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccccc1
103,123,435
CCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2ccccc2O)cc1
104,289,211
C[C@H](N=C(O)c1ccc(C2CCN(C(=O)c3ccccn3)CC2)nc1)C1CC1
105,324,141
COc1ccc([C@@H](CC(C)C)N=C(O)C2CCN(Cc3cccc(C)c3)CC2)cc1
106,553,397
Cc1occc1-c1nnc(S[C@H](C)c2c(F)cccc2F)o1
109,362,737
COc1cc(N2C[C@H](C)OC(C)(C)C2)c(N)cc1F
109,720,886
C[C@H](S[C@@H](C)c1c(F)cccc1F)C(O)=NCc1ccc(F)cc1
110,178,878
CCOC(=O)CN(CC(=N)O)C(=O)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1
110,566,198
CCN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(C(C)C)cc1)C[C@@H](O)COCc1ccccc1
110,506,066
O=C(O)CCCCCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@H]4Sc5nc(O)sc5[C@H](c5ccccc5OCC(=O)Nc5ccc(F)cc5)[C@H]34)[C@H]2C1=O
110,794,105
CC[C@@H](C)[C@@H](C(=O)O)N1C(=O)C[C@@H](C)C1=O
110,760,108
COc1cc(/C=C\C(O)=NCc2ccccc2)ccc1OCc1c(C)noc1C
111,437,552
Cc1c(Cl)nc2ncnn2c1Oc1ccc(Cl)c(Cl)c1
111,701,723
C=CCN(CCOC)c1ccc(CN)nn1
112,020,472
CC(C)(C)OC(=O)N1CCC(NC2CCOc3ccccc32)C1
112,174,332
CCC(NCC=C(C)C)c1ccccc1
114,787,490
CCCC(C)C(NN)c1ncccn1
114,672,249
Cc1occc1Sc1cccc(N)c1
114,914,234
C#CCCCCC(=O)N(CC)C1CCNCC1
115,218,136
CNCc1cccc(Cl)c1N1CCc2sccc2C1C
115,925,662
COc1ccccc1NCCC(O)=Nc1cccc(C(C)=O)c1
116,561,170
O=C(c1c(Cl)nc2ccccn12)N(CCO)CCCO
116,431,032
C=CCCCN(C)C(=NC)NCC(C)Oc1ccccc1F
118,546,808
CN=C(NCCc1ccccc1OC)NCc1ccc(N2CC=CC2)cc1.I
118,683,256
CN=C(NCCc1ccc2ccccc2c1)NCCc1csc(C)n1.I
119,092,573
CCn1cc(C(O)=NC2CN(Cc3ccccc3)CCC2CO)cn1
119,641,009
CCOc1ccc(Nc2ccc(NS(=O)(=O)c3ccccc3C)nc2)cc1
119,578,583
OC(=NCCOc1cccc(Cl)c1)Nc1ccc(F)c(Cl)c1
119,415,451
COc1ccc(-c2n[nH]cc2C(O)=NCCc2ccc(Cl)cc2Cl)cc1
119,886,393
CCOC(=O)c1c[nH]n2c(=O)c(C)c(CC)nc12
120,770,110
Cc1ccc(-n2cc(Br)c(C(C)(C)C(=O)O)n2)c(C)c1
121,139,298
NC(=O)c1ccsc1N=C(O)CCSc1nc2ccccc2n1C(F)F
121,695,687
CCC1(N=C(O)CSCC(=O)Nc2ccc(OC)cc2)CCC1
122,121,964
C=CCCCC(O)=Nc1cccc(S(=O)(=O)NC(C)(C)C)c1C
122,446,946
CC1CN(C(O)=Nc2cc(Br)ccc2N2CCOCC2)CCCO1
123,582,852
COCCc1nc(C)c(C(C)OC(=O)c2cc(-c3ccccc3)[nH]n2)s1
124,531,865
CN(C(=O)c1cc([N+](=O)[O-])ccc1Cl)c1cccc([N+](=O)[O-])c1
125,065,684
OC(CN=C(O)N(Cc1ccc(F)cc1F)C1CC1)=NCC1CC1
126,253,135
OC(CCC1CCOC1)=Nc1cc(C(F)(F)F)ccc1N1CCOCC1
127,457,966
N=C(O)C(Nc1ccc(Cc2nnc3n2CCCCC3)cc1)c1ccc(F)cc1