UCI
int64 3
201M
| smiles
stringlengths 1
3.66k
|
|---|---|
62,880,297
|
CCN(CC)CCNc1ccc(F)c(C(F)(F)F)c1
|
63,700,673
|
CN=c1[nH]c(Cc2ccc(F)cc2)ncc1Br
|
65,164,869
|
CCCNC(C(=O)O)c1cn(CCO)nn1
|
65,481,784
|
O=C(OCc1ccccc1Cl)c1cccc2c3c([nH]c12)CCCC3
|
65,751,834
|
COc1ccc(OC)c(C#CSC)c1
|
65,795,474
|
CCN(CC)CCN=CC1C(=O)CN=C1O
|
66,213,831
|
COc1cc(/C=C/C(O)=NCC2(c3ccccc3)CCC2)cc2c1OCCO2
|
66,637,177
|
COc1cc(OC)c2cc(C(=O)NC3CCOc4ccc(Br)cc43)[nH]c2c1OC
|
67,151,432
|
COCOc1cccc2c1CCCC2=O
|
66,975,449
|
COCCCNCCN(C)c1cccc(OC)c1
|
67,219,118
|
CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccc(F)cc3)CC2)o1
|
68,106,046
|
CCOCC(=O)N1CCCC1CN(C)C
|
68,854,517
|
CN1CCN(C(=O)C(=NNc2cccc(Cl)c2)C(N)=S)CC1
|
69,593,605
|
COC(=O)C1CN(C(=O)C(N=C(O)OC(C)(C)C)C(C)C)CC1Cc1ccc(Cl)cc1
|
69,975,747
|
Nc1c2c(=S)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2nc(=NCCc2ccncc2)n1-c1ccccc1
|
74,308,044
|
CCOCCN1CCN(CC(O)=Nc2cccc(N)c2)CC1
|
74,479,120
|
CCCCN=c1[nH]c(=N)[nH]cc1OCC1CCCO1
|
74,697,231
|
N=c1nc(/C(=N/O)C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(SCc4cn[nH]c4)CS[C@@H]23)[nH]s1
|
76,650,482
|
CC1CC(=O)N(c2cc(C(=O)OC(C)(C)C(=O)O)c(Cl)cc2F)C(=O)N1C
|
77,276,883
|
O=C1CCCCC1C(Nc1cccc(Cl)c1)c1ccc(Cl)cc1
|
78,130,723
|
CC(C)(C)/C=C(/Oc1ccc(Cl)cc1Cl)n1ccnn1
|
77,989,750
|
O=S(=O)(C=CCCCN=C(O)OCc1ccccc1)c1ccccc1
|
78,385,701
|
CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1.CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1.CCOP(=S)(OCC)Oc1cnc(C(C)(C)C)nc1.CCOc1cc(OP(=S)(OC)OC)nc(C(C)C)n1.CCOc1cc(OP(=S)(OC)OC)nc(CC)n1
|
78,823,606
|
COc1ccc(Oc2ccc(F)c3c2CC[C@H]3Oc2ccc3c(c2)OC[C@H]3CC(=O)O)c(F)c1
|
79,420,724
|
CCCO/N=C(\COc1ccc(CC(OCC)C(=O)O)cc1)c1nnc(-c2ccccc2)o1.CCOC(Cc1ccc(OCC/C(C)=N/Oc2ccccc2)cc1)C(=O)O
|
80,682,363
|
CC(O)CN=C(O)CCn1ncc2cc(Cl)ccc21
|
82,033,436
|
C1=CCCCC1.CC(N=C(O)C(N)CC(=O)O)C(=O)O
|
82,298,051
|
COC(=O)COC(=O)C1=CCSC2C(N)C(=O)N12
|
83,933,328
|
COC1=C(OC)CC(I)C=C1
|
84,356,276
|
CCOc1ccc(-c2nnc(S)n2CCC(O)=Nc2cc(F)ccc2C)cc1
|
84,841,084
|
Cn1c(O)nnc1SCCSc1ccccc1
|
85,102,978
|
Cc1cc(N)cc(C)c1S(=O)(=O)N(CCCO)C(C)C
|
86,383,691
|
CCCN=c1nc(OCCC(C)(C)C)[nH]c(OC(C)C)n1
|
86,780,779
|
NN=c1[nH]nc(COc2c(F)cccc2F)s1
|
87,679,416
|
O=C(c1ccccc1)c1cnc(-c2ccccn2)nc1C(=O)O
|
88,009,417
|
Cc1nc2cc(S(=O)(=O)Cl)ccc2n1C1CC1
|
88,500,645
|
COCCNCCNC(=O)c1cccs1
|
89,036,993
|
CC(=O)C1N=C(c2ccccn2)OC1=O
|
89,441,373
|
CCC#CC(C)C(C)c1cc(Cl)cc(C(C)C)c1OC
|
89,914,737
|
CCOc1ccc(NC(=O)CCC(=O)N2CCCC2)cc1
|
91,246,170
|
CC(=O)CCCCCOc1cc(C)cc(OCCCCCC(C)=O)c1
|
92,094,061
|
Cn1ccnc1C(NN)C1CC2CCC1C2
|
91,839,049
|
CC(C)C(CCN=C(O)NC1(C)CCOC1)CCC(=O)O
|
93,896,382
|
CC1(C)C(=O)N(CC2Cc3ccccc3O2)C(=O)N=C1O
|
94,908,657
|
CC(Cc1ccc(O)cc1)Nc1cc(Br)ccc1N(C)C
|
96,065,853
|
CC(C)(C)C(C)(O)Cc1ccc(Cl)cc1F
|
97,095,458
|
COc1ccc2c(c1)SC(C)(C)C(=S)N2CC(=O)O
|
97,274,733
|
CC(C)Oc1ccc(C(C)C)c2c1[Se]Sc1c(C(C)C)ccc(OC(C)C)c1[Se]S2
|
98,623,076
|
Cc1cccc(C[C@@H](O)C=C[C@@H]2[C@H]3CC(CCNCCN(C)C(C)(C)C)=C[C@H]3C[C@H]2O)c1
|
100,193,317
|
CN=CCCC=N
|
101,318,185
|
COc1ccc(OCC(=O)N2C[C@@H]3CN(C(=O)c4ccc5nn[nH]c5c4)C[C@H]3C2)c(C(C)(C)C)c1
|
101,222,457
|
OCC1CCN(c2nc(OC3CCCCC3)nc(N3CCC(CO)CC3)n2)CC1
|
101,470,131
|
C=C(C)C1CC=C(C(c2nccn2-c2c(C)cccc2C)N2CCCC2)CC1
|
102,252,749
|
CC[C@@H](Oc1ccc(OC)cc1)C(O)=NCCOc1ccc2ccccc2c1
|
102,599,218
|
CN(C)c1nc(CN2CCC(O)(c3cccc(OC(F)(F)F)c3)CC2)ns1
|
103,872,183
|
COc1ccc(Cl)cc1N=C(O)CSc1nnc(CCN=C(O)c2ccccc2)n1C
|
105,017,989
|
CCOc1cc(/C=C2/SC(=S)N([C@H](C(=O)O)c3ccccc3)C2=O)ccc1OCCC(C)C
|
105,130,198
|
Cc1cc(C(=O)[C@H](CC(=O)O)CN(C)C)ccc1Cl
|
105,539,123
|
COc1cccc([C@@H](O)CCC(O)=NCc2ccco2)c1
|
105,866,965
|
CCCN(CC(=O)N(C)C)CC(O)=N[C@H](C)c1ccc(F)cc1
|
106,446,607
|
C[C@H](CN(CCC(=O)O)c1cccnc1Cl)C(=O)O
|
106,291,128
|
COc1ccc(CNC[C@H]2CN(C)CCO2)cc1Br
|
106,747,245
|
CCN=C(O)[C@]1(Cc2ccc(-c3cccs3)cc2)CN(C(=O)C(C)(C)C)CCO1
|
106,625,261
|
Cc1ccsc1-c1nccn1[C@@H]1C=CS(=O)(=O)C1
|
107,224,872
|
O=C(O)c1csc2ncnc(N[C@@H](CO)C(=O)O)c12
|
107,751,053
|
CC(C)c1ncc([C@@H]2CCOCCN2)[nH]1
|
108,116,800
|
CO[C@H](CNc1ncnc2c1c(SC)nn2C)c1ccc(F)cc1
|
108,697,255
|
COc1cc2[nH]cc(C(=O)N(C)[C@H]3CCCN(c4ccccc4)C3)c(=O)c2cc1OC
|
109,255,988
|
CCOC(=O)c1c(N=C(O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc4c(c3)OCCO4)cc2)sc2c1CC[C@H](C)C2
|
109,737,040
|
C[C@@H](CN=C(O)c1cccc(N2CCCS2(=O)=O)c1)CN1CCCCC1
|
111,183,478
|
O=C1CCCN1c1cc(C#CCO)ccn1
|
111,721,079
|
CN1CCC(Nc2s[nH]c(=N)c2-c2ccncc2)C1
|
111,955,416
|
COC(C)(C)Cn1c(CCCl)nc2cc(F)c(C)cc21
|
112,154,113
|
OC(=Nc1cccc2cccnc12)c1cc(O)cc(O)c1
|
111,883,379
|
CC(C)(C)CCS(=O)(=O)NCC1CC(N)C1
|
112,997,624
|
CCCC1CCCC(NCCc2ccn(C)n2)CC1
|
113,316,386
|
Cc1nc(CCN=C(O)c2cc(Cl)ccc2NN)no1
|
113,795,212
|
COCC(=O)N1CC(C(=O)O)Cc2ccccc21
|
113,879,349
|
CCCCCCCC1CNc2c(C)cc(C)cc21
|
114,980,389
|
O=[N+]([O-])c1c(C(O)=Nc2cc(Br)ccn2)ccnc1Cl
|
115,070,886
|
COC1CCCCC1Nc1ccc(Cl)nc1C
|
115,254,292
|
Cn1nccc1CNc1nc(F)c(F)cc1F
|
115,940,909
|
Cc1ccc(NC(=O)c2cccc(C(O)=NCc3ccc(F)cc3)c2)cc1C
|
116,948,661
|
CC(O)C1CCN(Cc2noc(-c3ccoc3)n2)C1
|
117,202,531
|
COC(=O)c1ccc(NC(=O)CCc2csc(-c3ccccc3C)n2)cc1
|
118,388,904
|
CCN=C(NCCCOCC)NCCCC(C)(C)C
|
118,285,606
|
CCN=C(NCCC(O)=NCc1ccccc1)NCc1ncc(CC)s1
|
119,239,335
|
COc1ccccc1C(CNC(=O)c1ccc(C)c(C)c1)N1CCOCC1
|
119,875,721
|
Cc1cc(N=C(O)c2cc(F)cc(F)c2)cnc1Br
|
120,084,013
|
CSCCCS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1
|
120,085,600
|
Cc1c(Cl)cccc1C(Cc1ccncc1Cl)NN
|
120,900,834
|
CNC(CC(C)CN)c1cn(C)c2ccccc12
|
121,700,057
|
Cc1cc(C)n2ncc(-c3noc(COCc4ccccc4Cl)n3)c2n1
|
122,446,442
|
Cc1cccc(-c2noc(CNc3ccc(F)cc3NC(C)C)n2)c1
|
123,072,755
|
COc1ccc(N=C(O)C(C)N2CCC(OCC(C)C)CC2)cc1Cl
|
123,622,291
|
Cc1c(C(=O)NCC(C)(O)c2ccsc2)sc2ccc(F)cc12
|
123,438,038
|
Cc1nn(C)c(C)c1CCNC(=O)c1ccc(CSc2ccccc2)cc1
|
123,880,398
|
CC(=O)c1ccc(OC(=O)C(C)Oc2ccc(F)cc2Cl)c(F)c1
|
124,115,894
|
CCc1ccccc1NCc1nc(O)cc(C(F)(F)F)n1
|
125,108,223
|
CC(c1cccnc1)N1CCN(C(=O)CCNC(=N)O)CC1
|
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