UCI
int64 3
201M
| smiles
stringlengths 1
3.66k
|
|---|---|
97,892,851
|
C=C[C@H](CO)NN(c1ccccc1)c1ccccc1
|
98,608,974
|
C1=C\c2cc(n[nH]2)CCC/1
|
98,529,313
|
CC(C)C(N)(C(=O)OCc1ccccc1)P(=O)(O)OC(C(=O)O)c1cccc(CN=C(O)OC(C)(C)C)c1
|
100,090,420
|
O=C(OC1CN(c2nc3ccccc3s2)C1)c1cccc(Cl)c1
|
100,556,076
|
C=C(C)[C@@H]1CC[C@]2(C(=O)OC)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)[C@@](C)(/C=N/O)[C@@H]5CC[C@]43C)C12
|
100,688,797
|
C[C@@H]1[C@H](C)[C@@H](O)C[C@H]1N
|
100,619,793
|
CC(C)Cn1cncc1CNC(=O)c1ccc(N2CCN(C)CC2)cc1
|
101,056,234
|
CCC(C)C/C(=N/S(=O)(=O)[O-])S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
|
101,017,185
|
CCCCCCC#CC(CCc1ccccc1)C(C)(O)CC
|
101,799,665
|
C1=C2CCCC[C]2Nc2ccccc21
|
102,845,684
|
CCCOc1ccc(/C=C\C(O)=NCCCN2CCCCCC2=O)cc1OC
|
103,075,634
|
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
|
103,427,096
|
CCCn1c(=O)n(CCC(O)=NCC(C)(C)N2C[C@@H](C)O[C@H](C)C2)c2ccccc21
|
104,319,206
|
CCCCOc1ccc([C@@H](C)N=C(O)[C@@H](C)[C@@H]2Sc3ccccc3N(Cc3cc(C)ccc3C)C2=O)cc1
|
104,755,669
|
CCC[C@H](C)CNc1ccc(-c2nccs2)cc1
|
105,244,854
|
Cc1cccc([C@@H]([C@@H](C)N)N2CCS(=O)(=O)CC2)c1
|
106,355,610
|
COc1ccc([C@](C)(O)CCN)cc1
|
106,750,531
|
CCOC(=O)[C@]1(Cc2cc(-c3cccc(F)c3)no2)CCCN(Cc2cccnc2)C1
|
107,676,002
|
Cc1ccc([C@H]2CN=C(O)[C@@H]2C(=O)O)cn1
|
107,744,237
|
CCc1ccc([C@H](CN)C2CC2)s1
|
108,430,812
|
OC(=Nc1ccc(Cl)c(Cl)c1)N1N=C2/C(=C\c3ccc(F)cc3)CCC[C@@H]2[C@@H]1c1ccc(F)cc1
|
108,373,633
|
C=CCn1c(S[C@H](CC)C(O)=Nc2cc(C)cc(C)c2)nnc1[C@@]1(C)COc2ccccc2O1
|
109,404,966
|
CC[C@H](CN)Nc1ccccc1S(=O)(=O)CC
|
110,813,181
|
CCCCCNS(=O)(=O)c1cc(C(=O)O)ccc1NC1CC1
|
111,082,686
|
Cc1cc(F)ccc1Nc1cc(C(F)(F)F)cc(NN)n1
|
111,140,808
|
CC1CCNC1C(=O)N1CC(C(=N)O)Oc2ccccc21
|
111,429,956
|
C=C(CNC(C)C)CSc1nnc(C)s1
|
111,387,926
|
CCCCCCCC(CCC(C)(C)OC)NN
|
111,816,407
|
CCCC(O)C(O)c1ccc(C)s1
|
111,714,436
|
CCC1CCN(CC(O)=NC(C)c2cccs2)C(CN)C1
|
111,950,458
|
NCc1ccc(Oc2cc(Br)cc([N+](=O)[O-])c2)c(Cl)c1
|
112,132,487
|
CSC(CO)C(C)N=C(O)c1cc(F)c([N+](=O)[O-])cc1F
|
112,574,498
|
OC1CCCc2c1ccn2CCCOCC1CC1
|
113,055,165
|
CC(CO)CCCNc1ncc(C(=O)O)cc1Cl
|
113,264,662
|
CCNC(C)(C)C(O)=NCc1ncc(C)o1
|
113,519,817
|
CC(C)N(CC1CCCCN1)C(=O)C(O)c1ccccc1
|
114,138,765
|
COC1CCC(NCCN(C(=O)OC(C)(C)C)C(C)C)CC1
|
114,152,955
|
COc1cc(SC)c(F)cc1N
|
114,228,634
|
CCn1cc(CNc2ccc(OC(F)(F)F)c(Br)c2)cn1
|
115,392,149
|
CC(C)c1ccccc1NC(=O)C(=O)N1CCC(C(=N)O)CC1
|
115,195,971
|
CC(C)N(C)c1cccc(F)c1CCl
|
115,573,172
|
CCCCc1ccc(N2C(=O)C(=O)/C(=C(\O)c3ccc(OC)c(OC)c3)C2c2ccc(CC)cc2)cc1
|
116,653,148
|
CCN=C(NCC(=O)Nc1ccc(F)cc1)N1CCN(c2cccs2)CC1.I
|
118,382,733
|
CCN=C(NCCc1cccc(C(O)=NC)c1)NCC1Cc2ccccc2O1.I
|
118,995,351
|
CCN=C(NCCc1ccccc1Cl)NCc1ccon1.I
|
119,913,126
|
OC(Cc1cccc(Cl)c1F)C1CCCOC1
|
120,879,011
|
Fc1ccc(Br)cc1CC1CNCCO1
|
121,381,519
|
Cc1cc(CN2CCN(S(=O)(=O)c3cnc(Cl)c(Cl)c3)CC2)no1
|
121,337,054
|
O=C(CC1COCCN1C(=O)c1ccc(Cl)cc1O)c1ccccc1
|
122,192,144
|
CN1C(=O)CCc2cc(N=Cc3cc(Cl)cc([N+](=O)[O-])c3O)ccc21
|
121,997,035
|
Cc1cccc2nc(CCC(O)=NCCNC3CCCCCC3)[nH]c12
|
122,454,826
|
Cc1cc(S(=O)(=O)N(C)CC2CCOCC2)cc(C)c1F
|
123,402,382
|
Cn1cc(C2CNCCN2C(=O)c2ccc(Cl)cc2F)cn1
|
125,297,789
|
C=CCCOC(C)C(O)=NCC(C)SC
|
125,237,201
|
Cc1nc(CC(C)C)c(C(=O)N2CC(N=C(O)C3CCC3)C2)s1
|
126,278,588
|
COC(=O)[C@@H](N=C(O)Cc1ccc(OCC#N)cc1)C(C)C
|
127,005,139
|
Nc1ncc([N+](=O)[O-])cc1C(=O)N1CCN=C(O)C1c1ccccc1Cl
|
127,599,061
|
CC(C)(C)C(N=C(O)c1cccc(Cl)c1F)C(=N)O
|
129,124,451
|
CCOC(=O)c1cnn(-c2ccc(C(=O)NCC(C)CO)cc2)c1C(F)(F)F
|
129,085,633
|
COc1cc(Oc2ccccc2)ccc1N=C(O)CCc1cscn1
|
129,532,443
|
CC(NC(O)=NCCc1cc(F)cc(F)c1)c1ccc(S(C)(=O)=O)cc1
|
129,481,764
|
CC(C)(C)c1ncsc1C(O)=NCc1ccccc1CN1CCCC1=O
|
129,315,986
|
Cc1ccc2cc(C(=O)N(C)Cc3nc(C(C)OCC(C)C)no3)[nH]c2c1
|
129,833,235
|
CCOCCN1CCN(Cc2ccco2)CC1CC
|
129,699,702
|
CN(CCC#N)C(O)=Nc1ncc(Cc2ccccc2)s1
|
129,669,984
|
Nc1ccc(F)c(N=C(O)CCNC(c2ccc3c(c2)OCCO3)C2CC2)c1
|
130,626,032
|
CCCc1ccc(N=C(O)C(=O)NCCCN2CCCCCC2)cc1
|
130,826,553
|
O=C(c1nn(-c2ccccc2F)cc1O)N1CCC(n2cncn2)CC1
|
131,258,480
|
CC(C(O)=NCCC1=CCCCC1)N1CCCC(c2nnc3ccccn23)C1
|
131,281,806
|
CCOCCS(=O)(=O)N1CCCCC[C@H]1c1ccccc1
|
131,612,640
|
Cc1cccn2c(CNCc3ccc(C(C)(C)O)cc3)cnc12
|
132,195,924
|
CN1CC(NC(O)=NCC(C)(C)c2c(Cl)cccc2Cl)CCC1=O
|
133,564,152
|
CN(CC(=O)N1CCc2ccccc2C1)Cc1ccc(S(C)=O)cc1
|
134,007,401
|
Cc1csc(C(C)N=C(O)N2CCc3c(Br)ccc(F)c3C2)n1
|
135,646,048
|
CN(C)C(CNC(=O)c1ccc(N2CCCCC2)cc1)c1ccccc1
|
135,540,234
|
COC(=O)c1sccc1CNC(C)c1sc(-c2ccc(F)cc2)nc1C
|
135,495,397
|
CCCCCN(CCO)C(=O)c1cc(C(=N)O)cn1C
|
136,384,405
|
COc1cccc(CN=C(O)N2CCCC2C2CCC2)c1
|
137,327,917
|
O=C(c1ccccc1)N1CCN(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1
|
138,637,571
|
CCC(C)N=C(O)CCN=C(O)N(C)C(C)COC
|
138,378,653
|
CCOc1ccccc1N1CC(C(O)=NCC(CC)(CC)CO)CC1=O
|
139,641,531
|
CCCCN(CC)Cc1cccc(CN=C(O)NC2(c3noc(C)n3)CCC2)c1
|
139,973,784
|
Cn1cccc1C(=O)CSCC1CCN(C(=O)OC(C)(C)C)CC1
|
140,205,913
|
COc1ccsc1S(=O)(=O)Nc1cc(C#N)ccc1C
|
140,742,754
|
CN(C)c1ccc(C(F)(F)F)cc1N=C(O)CC1CCCN1
|
142,270,441
|
CC1CC(c2cccc(F)c2)N(C(=O)Cn2ccc([N+](=O)[O-])n2)C1
|
143,546,648
|
COC(O)=NN=C(O)CSc1cc(C)ccc1C
|
145,317,049
|
Cc1ccccc1N1CCN(C(O)=Nc2ccc3c(c2)OCC(O)=N3)C(C)C1
|
145,927,234
|
Cl.OC(=NCCc1csc(-c2ccccc2)n1)C1CCNCC1
|
147,139,777
|
Cc1ccc(SC(C)C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)cc1
|
147,266,639
|
CCCN(C1CCNCC1)S(=O)(=O)Cc1ccc(F)c(Cl)c1
|
147,816,752
|
CCCCCCN(Cc1ccccc1)c1ccc(CCCC)cc1
|
147,959,201
|
Cc1cc(C2CN(Cc3ncccn3)CCO2)ccc1F
|
148,154,822
|
CCCNS(=O)(=O)c1ccc(S(=O)(=O)N(C)C(C)C(=O)O)cc1
|
148,449,875
|
CC(C(=O)O)N(C(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1)C1CC1
|
148,939,260
|
Cc1cc(C(=O)N2CCN(c3cc(N4CCN(C)CC4)ncn3)CC2)no1
|
149,101,662
|
Nc1cc(OCC(=O)O)ccc1N(CC1CC1)C1CCCCC1
|
149,222,942
|
COc1ccc(C2C(c3ccc(F)cc3)=C(O)C(=O)N2c2ccc(OC(C)C)cc2)cc1Cl
|
151,006,575
|
Cc1nc(N2CCOCC2)ccc1[C@H]1CCCN1CC(C)C
|
150,984,992
|
C[C@]12C(=O)N(CCCCCO)CC(=O)N1C[C@@H](c1ccc(Br)cc1)C1=c3ccccc3=N[C@@H]12
|
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