id
large_stringlengths 1
16
| SMILES
large_stringlengths 1
814
|
|---|---|
MCULE-3525111175
|
FC(F)(F)c1ccc(Cn2nc(C3CC3)c(C3CC3)c2Br)cc1Br
|
12693120
|
COc1cc(CN=c2ccc(C#N)c[nH]2)ccc1OCCO
|
188839258
|
C=C(/N=C\C=C/C)c1ccc(C)nc1C(=O)N1CC(F)(F)C[C@@H](C)C1COc1ccc(C(F)(F)F)cn1
|
174047948
|
COc1cc(-c2cccc(CN(c3ccc(C(F)(F)F)cc3)C3CCN(Cc4cncc(-c5cc(OC)c(C6CCC6)c(C6CC6)c5)c4)CC3)c2)ccc1P(C)C
|
123112266
|
COC(=O)c1ccc(C(O)=NCCc2ccc(C(F)(F)F)cc2)cn1
|
166264230
|
O=C(Cn1cc(C(F)(F)F)ccc1=O)N=c1cc[nH]cc1
|
27782421
|
Cc1ccc(C(O)=NCc2ccc(C(F)(F)F)cc2)cc1N=c1[nH]cnc2cnc(N3CCN(C)CC3)nc12
|
175148421
|
CCCC=C1CC(C)(C)CC2=C1C(c1c[nH]nc1-c1ccc(C(F)(F)F)cc1)C(COC(C)C)=C(C)N2
|
43863695
|
O=c1c2c(nc(SCc3ccc(C(F)(F)F)cc3)n1-c1ccc(F)cc1)CCS2
|
45957463
|
CCc1ccccc1-c1ccc(C(F)(F)F)cc1
|
MCULE-3663553711
|
OC(CN1CCOCC1)=Nc1cc(F)c(-c2ccc(C(F)(F)F)cc2)c(F)c1
|
186636164
|
CCN1CC(C(C)=NC(=O)c2ccc3c(Oc4ccc(C(F)(F)F)cc4)cccc3c2)C1
|
63320561
|
Oc1n[nH]c(=NCCCNCc2ccccc2C(F)(F)F)c2ccccc12
|
19860677
|
CN(CC(=[NH2+])O)CC(=O)N(Cc1ccc(C(F)(F)F)cc1)C1CC1
|
10360749
|
CC[C@H](C)NC(=O)c1ccc(CN=c2ccc(C(F)(F)F)c[nH]2)cc1
|
79317178
|
BC(O)=N[C@H](CCc1ccc(C(F)(F)F)cc1)C(=O)O
|
197742875
|
OC(C=Cc1cccc(-c2c[nH]c3nccc-3c2)c1)=Nc1ccc(F)c(C(F)(F)F)c1
|
171859932
|
C[Si](C)(C)CC(OC(Br)(Br)c1cnc[nH]1)c1ccc(C(F)(F)F)cc1
|
170944012
|
CC(NC(=O)c1nsc2ccccc12)N1CCNC(Cc2ccc(C(F)(F)F)cc2)C1
|
44016944
|
COC(=O)C1=C(C)N(Cc2ccc(C(F)(F)F)cc2)C(=NCc2ccc(C(F)(F)F)cc2)NC1c1cccc(C(F)(F)F)c1
|
6435012
|
CC1(CCNC(=O)c2ccc(C(F)(F)F)cc2)OCCO1
|
164655753
|
N=C(O)C1CCCN(Cc2cccc(CN=c3ccc(Br)c[nH]3)c2)C1
|
75530452
|
Cc1cccc(N2CS/C(=N/CC(F)(F)F)N(Cc3ccc(C(F)(F)F)cc3)C2=O)c1
|
113663672
|
CNc1cc(=NCc2ccc(F)cc2)[nH]c(C(F)(F)F)n1
|
119648227
|
O=C(Cc1ccc(Cl)cc1)N=c1ccc(=NCc2ccc(Cl)cc2)[nH][nH]1
|
83128789
|
CC1CN(Cc2ccc(F)cc2)C(Cc2ccccc2)CN1S(=O)(=O)c1ccc(C(F)(F)F)cc1
|
116067226
|
CC(C)CNc1ccc(C(O)=Nc2ccc(C(F)(F)F)cc2)nc1
|
23699948
|
CC1=NN(c2ccc(Br)cc2)C(=O)C1C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)O
|
42130191
|
Fc1ccccc1CCNCc1ccc(C(F)(F)F)cc1
|
183231254
|
CC(C)c1ccc(C=CCC(N=[N+]=[N-])c2ccc(C(F)(F)F)cc2)cc1
|
129133680
|
CC(Cc1cccc(C(F)(F)F)c1)C(O)=NCC(N)C1CC1.Cl
|
MCULE-7926701569
|
N=C(O)c1ccccc1-c1c[nH]c(=NC(=O)c2ccc(C(F)(F)F)cc2)cn1
|
123719988
|
OC(CCC1CCOCC1)=NCCOc1ccc(C(F)(F)F)cn1
|
69451998
|
CS(=O)(=O)C1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
|
100814445
|
COc1nc2c(C(=N)O)cc(F)cc2n1-c1nc2c(c(=NCc3ccccc3)[nH]1)OCCCC2
|
194564155
|
O=C(OC(c1ccc(C(F)(F)F)cc1)C(F)(F)C(=O)[O-])c1cc(I)cc(I)c1I
|
190686451
|
Cn1cc(N=C(O)OCCS(=O)(=O)c2ccc(C(F)(F)F)cc2)nc1C(=O)O.O=S(=O)(CCN1CCCCC1)c1ccc(C(F)(F)F)cc1
|
CSSS16411638450
|
CC(C)(C)CC1CC(Nc2ccc(C(F)(F)F)cc2S(N)(=O)=O)C1
|
187491922
|
COc1ccc(C(O)=N[C@@H](Cc2ccccc2)[C@H](O)CN(C[C@@H](C)O)S(=O)(=O)c2ccc(C(F)(F)F)cc2)c(O)c1
|
59456361
|
Cl.Cl.FC(F)(F)c1ccc(CNNCc2ccc(C(F)(F)F)cc2)cc1
|
118049578
|
Cc1nnc(CNC(=NCCc2ccc(C(F)(F)F)cc2)NC2CCCCC2)n1C.I
|
59716584
|
Brc1ccc(=NCc2cn[nH]c2)[nH]c1
|
186765154
|
C=C(N=C(O)c1cccc2ccn(Cc3ccc(C(F)(F)F)cc3)c12)[C@H](Cc1nn[nH]n1)C(C)C
|
31159402
|
CC(C)(C)OC(O)=NCc1ccc(-c2cc(=NCC3CC3)[nH]cn2)cc1
|
164742529
|
COc1c(/C=N\OCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c(C)nn1C
|
172643325
|
FC(F)(F)c1ccc(N2c3ccccc3[C@H]3[C@@H]2[C@]3(c2ccccc2)C(F)(F)F)cc1
|
MCULE-6343811258
|
CN1CCC(C(=O)N=c2ccc(-c3ccc(C(F)(F)F)nc3)n[nH]2)CC1
|
28256818
|
CC(C)(C)OC(=O)N1CCN[C@H](CCc2ccc(C(F)(F)F)cc2)C1
|
46517869
|
Cc1sc(CN=C(O)[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)nc1-c1ccc(C(F)(F)F)cc1
|
150212360
|
Fc1cccc(CNc2cccc(-c3cc(=NCCC4C=CN=CC4)[nH]cc3Cl)n2)c1
|
49474384
|
C/C(=C\Cc1c(C)[nH]c(=N)n2nnnc12)c1ccc(C(F)(F)F)cc1
|
81852516
|
CC(Nc1nc(C#N)nc2nc(Br)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
|
31883844
|
O=C(Cc1ccc(C(F)(F)F)cc1)N1C=C2C=NC(N=C(O)c3ccccc3)N=C2CC1
|
76893415
|
O=C(O)c1ccc(C[C@H](N=C(O)[C@H](O)c2ccc(C(F)(F)F)cc2)C(=O)O)cc1
|
59017045
|
N#CC1N=CNC1=NCc1ccccc1
|
28647083
|
CCOC(=O)C(=C(N)OCC)N1C(N)CC(=O)N1c1ccc(C(F)(F)F)cc1.Cl
|
28063319
|
O=S1(=O)CCC(CN=c2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3[nH]2)CC1
|
132054250
|
COCC(C)n1ccc(=NCC2CCC(C(F)(F)F)CC2)[nH]1
|
86460628
|
CC(C)(C)c1nc(Cl)cc(=NCC2CC2)[nH]1
|
46984698
|
CN1CCCC(CN=c2ccc(C(=O)O)c[nH]2)C1
|
9172054
|
CC(C)CCN=C(O)[C@@H]1CN(C(=O)C(C)C)C[C@@H]1c1cccc(C(F)(F)F)c1
|
182162693
|
CON(C)C=CCc1ccc(C(F)(F)F)cc1
|
143807077
|
Cn1cc(CN2CCCN(CCOc3ccc(C(F)(F)F)cc3)CC2)cn1
|
31594348
|
OC(c1ccccc1-c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)Cc1ccc2c(c1)OCO2
|
97285626
|
C=C1CON(c2ccc(C(=O)OCC)cc2)[C@H](c2ccc(C(F)(F)F)cc2)[C@H]1c1ccccc1
|
116041509
|
COc1ccccc1CN=C(O)c1ccc(=NCc2ccccc2)[nH]c1
|
175164836
|
C1CCNC1.Nc1cncc(-c2cnc3ccc(C(F)(F)F)cn23)n1
|
101109587
|
O=C(OC1(C(F)(F)F)CSC(c2cccnc2)=N1)c1ccc(C(F)(F)F)cc1
|
116138235
|
COc1ccc(CN=c2ncc(C(O)=NCC3CCCO3)c[nH]2)cc1
|
17180219
|
OC(COc1ccc(C(F)(F)F)cc1)=Nc1nc2ccccc2nc1Cl
|
45998914
|
CCOC(=O)C1=C(C)N(CC(O)=NCc2cccnc2)C(=O)CC1c1ccc(C(F)(F)F)cc1
|
61259924
|
O=S(=O)(c1ccccc1)N(CC(O)=NCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
|
165592295
|
Cc1[nH]c(=NCc2cccc(-c3cnn(C)c3)c2)ccc1[N+](=O)[O-]
|
42069081
|
CCOC(=O)C(=CNc1ccc(C(F)(F)F)cc1)C(=O)[O-]
|
48958819
|
OC(CCc1nc(-c2ccc(F)cc2)no1)=NCCCN=c1ccc(C(F)(F)F)c[nH]1
|
55326932
|
O=S1CCC(Nc2ccc(C(F)(F)F)cc2)CC1
|
2815807
|
Cc1cccc(CCN=C(O)C[C@H](C)c2ccc(C(F)(F)F)cc2)c1
|
MCULE-1418533470
|
Cc1nc(C(F)(F)F)ncc1C(O)=NCc1ccc(-c2cnn(C)c2)cc1
|
126795329
|
N#Cc1ccc(N=C(O)Cc2ccc(C(F)(F)F)cc2)c(F)c1
|
179786242
|
C/C(=C\C(=O)N1CCCC1CN1CCCC1)c1ccc(C(F)(F)F)cc1
|
73828441
|
CCc1ccc(/C(=C\C=C\C(=O)O)c2ccc(C(F)(F)F)cc2)cc1
|
118174489
|
CN=C(NCc1ccc(N=C(O)c2ccco2)cc1)NCc1ccc(C(F)(F)F)cc1.I
|
169930942
|
C=C(C)c1nn(C2CCC(CC)CC2)cc1N=C(O)c1cnn2ccc(=NCC3CC3)[nH]c12
|
CSSS06953326134
|
CC(Cc1ccc2n[nH]cc2c1)NCc1ncoc1C(F)(F)F
|
24516950
|
OC(CCC1Cc2ccccc2N=C1O)=NCCc1ccc(C(F)(F)F)cc1
|
165633358
|
COC(=O)c1ccc(CN=c2ccc(Br)c(C)[nH]2)nc1C1CC1
|
147097576
|
CNCC(O)=NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.Cl
|
166143327
|
CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C1CCS(=O)(=O)C1
|
135003006
|
O=C(CN=C(O)N(Cc1ccc(C(F)(F)F)cc1)C1CC1)N1CCOCC1
|
126141166
|
CCN(C(=O)CN=c1ccn(CC(F)(F)F)[nH]1)C1CCS(=O)(=O)C1
|
179117839
|
OCC/C=C\CCC1CCC(N2CC(N=C(O)CN=c3[nH]cnc4ccc(C(F)(F)F)cc34)C2)CC1
|
157502303
|
CO[C@H](CN)CC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
|
200113982
|
C[C@H](N=C(O)[C@H]1C[C@H](Cc2ccc(C(F)(F)F)cc2)CN1)C(O)=N[C@H]1CCc2[nH]c(=N)ccc21
|
99712606
|
NC1CCC(Nc2cc(-c3nccc(=NCc4cccc(F)c4)[nH]3)ccn2)CC1
|
124016952
|
O=C1CC(C(O)=NC2CCC(CO)CC2)CN1Cc1cccc(C(F)(F)F)c1
|
143403680
|
FC(F)(F)c1ccc(CN2CCN(CCN3CCCC3)CC2)cc1
|
140166536
|
OC(COc1ccc(C(F)(F)F)cc1)=NC1CCCC2OCCC12
|
178387319
|
O=C1C(Cc2ccc(OCC(O)=NCc3ccc(C(F)(F)F)cc3)cc2Cl)CCN1C1C2CCCC1CC(=CCO)C2
|
110629349
|
CC(C)Cn1cc(CN=c2cc[nH]cc2F)cn1
|
170150852
|
FC(F)(F)c1ccc(CC2=NCCN2)c(C2CC2)c1
|