id
large_stringlengths 1
16
| SMILES
large_stringlengths 1
814
|
|---|---|
23682124
|
CC1CCCN(S(=O)(=O)c2cc(C(O)=NCCc3ccc(C(F)(F)F)cc3)ccc2Cl)C1
|
42658092
|
CCCC(O)(CCC)C1CCC(N2CC(CC(=O)CN=c3[nH]cnc4ccc(C(F)(F)F)cc34)C2)CC1
|
110715851
|
O=C(NCc1ccc([C@H](O)c2ccccc2)s1)C(O)=Nc1ccc(C(F)(F)F)cc1
|
93112264
|
CC(C)c1nnsc1C(=O)Cc1ccc(C(F)(F)F)cc1
|
43295624
|
COc1ccc(OC)c(C(=O)N2CCCC(c3nnc4ccc(C(F)(F)F)cn34)C2)c1
|
34619409
|
CC(N=C(O)c1nc[nH]c2ncc(Cl)c1-2)c1cnc(Nc2ccc(C(F)(F)F)cc2)s1
|
134455769
|
CC1C(=O)N(C)CCN1C(O)=NCCc1ccc(C(F)(F)F)cc1
|
174891115
|
C[C@@H]1CN(c2nc(-c3ccc(C(F)(F)F)cc3)ccc2C(=O)N=S(=O)=O)C(C)(C)C1
|
151197990
|
C[C@H]1C[C@H](N)CCN1C(=O)CCc1nc2cc(C(F)(F)F)ccc2s1
|
42821669
|
CC1(C)Cc2nc(C3CCCC3)c([C@@H](O)c3ccc(C(F)(F)F)cc3)c(I)c2C(O[Si](C)(C)C(C)(C)C)C1
|
31063664
|
O=C1OC2(CCC(CN=c3ccc(Oc4cccc(F)c4)n[nH]3)CC2)CN1c1cccnn1
|
62787883
|
OC1=C2CCc3c(F)ccc(F)c3N2NN1c1ccc(C(F)(F)F)cc1
|
MCULE-9422381858
|
COc1ccc(=NC(=O)CCCc2ccc(-c3ccccc3C(F)(F)F)cc2)[nH]n1
|
21500488
|
N#CCC[C@H](C#N)CN1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
|
188729284
|
CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)[C@@H](N)CCc5ccc(C(F)(F)F)cc5)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
|
139356831
|
CC(=CC(=O)N1CCOC(c2nccs2)C1)c1ccc(C(F)(F)F)cc1
|
4729878
|
CC[C@@](C)(C(O)=NCc1ccc(C(F)(F)F)cc1)N1C(=O)C[C@@H]1c1ccccc1
|
50247653
|
OC(C=Cc1ccc(C(F)(F)F)cc1)=NCc1ccc(-n2cccn2)cc1
|
192570179
|
O=C(O)C1=Cc2cc(Cl)ccc2N(Cc2ccc(C(F)(F)F)cc2)C1C(F)(F)F.O=C(O)C1=Cc2ccccc2NC1
|
184135948
|
C=CC(C)CO[C@H]1COC[C@H](N=[NH2+])C(=O)O[C@@H](C=C)[C@@H]1Oc1ccc(C(F)(F)F)cc1
|
200154608
|
CC(O)(c1ccc2ncc(-c3[nH]c(=NC4CNCC4F)ccc3F)n2c1)C(F)(F)F
|
180325802
|
CC(C)[C@@H]1CN2C(=N)/C(=C(\NCc3ccc(C(F)(F)F)cc3)Nc3ccccc3)CN(C)C2=N1
|
188839233
|
CC(CCN=c1ccc(C(F)(F)F)c[nH]1)CC(C)(F)F
|
31210222
|
CC(C)CNCc1c(C(O)=NC2CCC(O)CC2)noc1-c1ccc(C(F)(F)F)cc1
|
MCULE-5509533985
|
COC(=O)c1cnn(Cc2ccc(C(F)(F)F)c(Cl)c2)c1Br
|
58171664
|
OC(=NCC1CC1)c1cnn(-c2ccc(C(F)(F)F)cn2)c1C(F)(F)F
|
51971251
|
Oc1nc(S)nc2c1CN(Cc1ccc(C(F)(F)F)cc1)CC2
|
28531323
|
Cc1ccc(C(CCN=C(O)CCc2ccc(C(F)(F)F)cc2)N(C)C)cc1
|
165504839
|
OC1CCCC1CN=c1[nH]c2cc(C(F)(F)F)ccc2s1
|
76018500
|
Cl.Cl.O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(CCN2C(CO)CCCC2CO)C[C@H]1Cc1ccc(C(F)(F)F)cc1
|
MCULE-8756607391
|
COc1nc(C)nc(=NC(=O)c2ccc([N+](=O)[O-])cc2-c2ccc(C(F)(F)F)cc2)[nH]1
|
MCULE-3099767131
|
COC(C(O)=NCc1ccc(-c2cccc(C(F)(F)F)c2)cc1)c1ccccc1
|
104282732
|
COC[C@@H](C)N=C(O)CN1CCC(c2ccc(Cc3ccc(C(F)(F)F)cc3)cn2)CC1
|
145378306
|
Fc1cccc2c1NC(c1ccc(C(F)(F)F)cc1)CN2
|
77477845
|
COCCn1c(C)cc(C=C(C#N)C(=O)OCc2ccc(C(F)(F)F)cc2)c1C
|
4577781
|
O=C1CC[C@@H](C(O)=NC2CCC2)CN1Cc1cccc(F)c1
|
120980418
|
CN(CCC#N)c1ccc(C(F)(F)F)cc1
|
MCULE-3393687170
|
O=C(C1CC1)N1CCC(CCN=C(O)CCc2ccc(C(F)(F)F)cc2)C1
|
2322943
|
C[C@H]1CC(=O)c2c[nH]c(=NCc3ccccc3)nc2C1
|
76675858
|
Cc1ccccc1CSC1N=C(O)C2C(N=C(O)CC2c2ccc(C(F)(F)F)cc2)N1
|
73987453
|
O=CC(c1ccc(C(F)(F)F)cc1)c1cc(F)cc(F)c1
|
116230457
|
OC(=NCCN1CCOCC1)c1cc(=NCc2ccncc2)[nH]cn1
|
166406148
|
O=C(O)c1csc([C@H]2CC[C@@H]3[C@@H](CCOc4ccc(C(F)(F)F)cc4)[C@H](O)C[C@@H]3O2)n1
|
134054510
|
Cc1cc(C)n(CC2CN(C(O)=NCc3ccc(C(C)(C)O)cc3)CCO2)n1
|
MCULE-3266499212
|
O=S(=O)(NC(O)=Nc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(CN=C(O)C2CC2)cc1
|
187330954
|
N#Cc1cc(C(F)(F)F)ccc1S(=O)N1CCC(CO)C1
|
181953023
|
COCc1cc(N=[N+]=[N-])cc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
|
91609608
|
Cc1nc(C(F)(F)F)c(C(O)=N[C@@H]2CCC[C@@H]2c2ccc(C(F)(F)F)cc2)s1
|
MCULE-6724080993
|
CCOC(=O)c1c2c(nn1-c1ccc(C(F)(F)F)cc1)CCC2C
|
CSSS01384604751
|
OC(=NCc1ccncc1)c1c[nH]nc1C1CCNCC1
|
20052903
|
O=C(c1ccc(C(F)(F)F)cc1)N1CCN(C[C@H]2CN(C(=O)c3ccc(F)cc3F)CCO2)CC1
|
31263873
|
CC(N=C(O)c1cnn(-c2ccc(C(F)(F)F)cc2)c1N)C(O)(Cn1cncn1)c1ccc(F)cc1F
|
171535136
|
C=C(C#N)CC(O)=N[C@@H](C)c1ccc(C(F)(F)F)cn1
|
11975207
|
CC(C)(C)[C@H]1CC[C@H](C(O)=NCc2cccc(C(F)(F)F)c2)CC1
|
108117844
|
O[C@H]1C[C@@H](c2ccc(C(F)(F)F)cc2)N(CCc2ccncc2)C1
|
76741559
|
O=C(O)C1=CC(c2ccc(C(F)(F)F)cc2)CC(OCc2ccc(CO)cc2)O1
|
MCULE-4715334779
|
CCc1nn(C(c2ccc(C(F)(F)F)cc2)C2CCC2)c(Cl)c1C=NO
|
137534752
|
N#Cc1ccc(CN2CCC(NCC#Cc3ccc(C(F)(F)F)cc3)CC2)cc1
|
67066963
|
CCOP(=O)(OCC)[C@H](CC#N)c1ccc(C(F)(F)F)cc1
|
140822032
|
OC(=NCC#Cc1ccc(C(F)(F)F)cc1)N1CCCC(c2cc[nH]n2)C1
|
MCULE-7864683850
|
O=S1(=O)CCC(C(O)=Nc2ncc(C(F)(F)F)cc2-c2ccnc(F)c2)CC1
|
MCULE-8137319673
|
CC(C)CCN=c1nc(Nc2ccc(C(F)(F)F)cc2)[nH]c(N2CCCC2)n1.Cl
|
106895810
|
O=C1C=CC(=C2N=C(c3ccc(C(F)(F)F)cc3)ON2)C=N1
|
73694597
|
OC(=NCc1ccc(C(F)(F)F)cc1)c1ccccc1OCC(O)CNCC1C2CC3CC(C2)CC1C3
|
MCULE-8264666239
|
N#Cc1ccccc1C(O)=Nc1ncc(C(F)(F)F)cc1-c1ccccc1F
|
132900899
|
Cc1ccc(=NCCCN=C(O)NC(C)(CO)C2CCCCC2)[nH]c1
|
51831713
|
COc1cc(CCC(O)=NCc2ccc(C(F)(F)F)cc2)ccc1OCC(F)(F)F
|
175836597
|
CCC.Cc1nc[nH]c(=NCCc2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c1Cl
|
188171586
|
Cc1nc2c3c(c(C4=CCOCC4)cc2c(=NCc2cc(N)cc(C(F)(F)F)c2)[nH]1)OCCO3
|
143756335
|
CN(CCC1CCOCC1)C(O)=NCCc1ccc(C(F)(F)F)cc1
|
MCULE-2901760131
|
Cc1cc(C)c(-c2cncc(CN=C(O)Cc3ccc(F)c(F)c3)c2)c(C)c1
|
119434676
|
CCC(CC)N1CC(C(=O)N(C)Cc2ccc(C(F)(F)F)cc2)CC1=O
|
172347228
|
FC(F)(F)c1ccc(C=NN2CCN(CC3Cn4ccnc4O3)CC2)cc1
|
43525269
|
COc1cc(CN=c2ccc(S(=O)(=O)N3CCN(C)CC3)c[nH]2)ccn1
|
113546576
|
NC(Cc1cccc(C(F)(F)F)c1)/C1=C/CCCCCC1
|
MCULE-9410026589
|
Cc1ccc(Cc2nnc(SCC(O)=NC3CCCCC3)n2N=Cc2ccc(C(F)(F)F)cc2)cc1C
|
174235980
|
O=S(=O)(Cc1ccccc1)CC1Nc2ccc(C(F)(F)F)cc2N=C1O
|
23022254
|
CCCN1CCS/C1=N/c1cc(C(F)(F)F)ccc1Cl
|
18249002
|
COC(=O)c1sccc1N=C(O)COC(=O)CNC(=O)c1ccc(C(F)(F)F)cc1
|
74289728
|
CCn1ncc(-c2nc(-c3ccc(S(N)(=O)=O)cc3)no2)c1CCc1ccc(C(F)(F)F)cc1
|
60627879
|
N=C(O)CC1(C2CCN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(Cc3ccc(Cl)cc3)C2)C=CC=N1
|
177795542
|
NC/C(=C\F)Cn1nc2ccc(-c3ccc(=NCCO)[nH]c3)cn2c1=O
|
77754103
|
FC(F)(F)c1ccc(OC2CCC[NH2+]C2)cc1
|
101893425
|
O=C1N(CC(O)=NC2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CCN1c1ccc(F)c(F)c1
|
144441476
|
FC(F)(F)c1ccc(-n2ccnc2SC2CCOCC2)cc1
|
187008585
|
Cc1ccn2c(-c3cc(=NCc4ccc(-c5cnn(C)c5)cc4)[nH]cn3)cnc2c1
|
MCULE-5757137099
|
O=C(O)Cc1ccc(-c2cc(C(O)=Nc3nncs3)cc(C(F)(F)F)c2)cc1
|
200553247
|
FC(F)(F)c1ccc(C#CCCS)c(Br)c1
|
57911323
|
O=C(NCCCN=c1ccc(C(F)(F)F)c[nH]1)c1ccc(S(=O)(=O)NCc2ccco2)cc1
|
73777721
|
CCc1cc(CN2CCS(=O)(=O)CC2)ccc1CN=c1cc2c(c[nH]1)ncn2C
|
MCULE-5745926244
|
Cc1cc(=NCc2ccc(Cl)cc2)[nH]c2c1c(C)nn2C
|
108685519
|
N#Cc1cc(C(=O)N2CCO[C@@H](c3ccc(C(F)(F)F)cc3)C2)c[nH]1
|
142593152
|
CCCN=C(O)CCN=C(O)NOCc1ccc(C(F)(F)F)cc1
|
52194489
|
O=C1CCCCCN1CC(O)=NCCN=c1ccc(C(F)(F)F)c[nH]1
|
64147692
|
COc1cc(C(O)=NCc2ccc(C(F)(F)F)cc2)cc(OC)c1OCc1ccccc1
|
137711059
|
CC(C)(C)OCc1cc(CN=c2ccc(OC(F)F)c[nH]2)no1
|
159399315
|
COC(=O)C(CC(=O)c1ccc(F)cc1F)c1c[nH]c2cc(C(F)(F)F)ccc12
|
54767427
|
OC(C[n+]1ccc2c(c1)CCCC2)=Nc1cc(C(F)(F)F)ccc1Cl
|
169937233
|
O=C([C@H]1CCCN(S(=O)(=O)N2CC(O)C2)C1)N1CCC[C@@H]1C(O)=NCc1ccc(C(F)(F)F)cc1
|
16708271
|
OC(CC[C@]1(Cc2ccco2)CCC(O)=N1)=NCc1ccccc1C(F)(F)F
|