id
large_stringlengths 1
16
| SMILES
large_stringlengths 1
814
|
|---|---|
185345420
|
C/C(=N/OCc1ccc(C(F)(F)F)cc1)c1ccc(OCc2nnnn2CC2CCCCC2)nc1
|
MCULE-1266422328
|
Cc1nc(Nc2ccc(C(F)(F)F)cc2)cc(N2CCN(CCCc3cccc(Cl)c3)CC2)n1
|
9242685
|
OCCN=c1cc(-c2cccc(C(F)(F)F)c2)nc[nH]1
|
111991510
|
CC(C)COCCCN=c1cc(C(F)(F)F)cc[nH]1
|
123133576
|
CC1(C)N=C(O)N(CCCN(Cc2ccc(C(F)(F)F)cc2)C2CC2)C1=O
|
175182799
|
COC(=O)c1cc(OC)ccc1CN1CCN(Cc2ccc(C(F)(F)F)cc2)S1
|
MCULE-8104698123
|
CCOc1cccc(-c2c[nH]ccc2=NC(=O)c2ccc(C(F)(F)F)cn2)c1F
|
48347850
|
FC(F)(F)c1ccccc1CONC1=CN=CNC1
|
123200957
|
O=C(NCC1CCCOC1)C(=O)Nc1cnn(-c2ccc(C(F)(F)F)cc2)c1
|
28357421
|
CC(C)(C)OC(=O)[C@@](N)(Cc1ccc(C(F)(F)F)cc1)C(=O)O
|
190938623
|
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1C1=C(c2ccccc2)C(=O)CC1
|
140682025
|
CN(CC#Cc1ccc(C(F)(F)F)cc1)C1CCSC1
|
93442283
|
CC(O)CC(C)N=C(O)c1cc(C(F)(F)F)ccc1F
|
MCULE-6998376457
|
OC(CSc1ccncc1)=Nc1ncc(C(F)(F)F)cc1-c1ccc(F)nc1
|
169601845
|
Cc1[nH]c(=NCc2cnn(Cc3ccc(C(F)(F)F)nc3C(C)C)c2)nc2c1NC(O)[C@H](C)N2C
|
20930967
|
O=C(/C=C/c1ccccc1)N(CC[NH+]1CCOCC1)Cc1ccc(C(F)(F)F)cc1
|
106554200
|
N=C(O)CNC(=O)c1ccc(CN=C(O)[C@@H]2C[C@H]2c2ccc(C(F)(F)F)cc2)cc1
|
135223453
|
COc1cccc(OC)c1CC(O)=NCc1ccc(C(F)(F)F)cc1
|
182145855
|
NC=CCc1cncc(Oc2ccc(C(F)(F)F)cc2)c1
|
150827210
|
OCCN=c1[nH]c(-c2ccccn2)cc(=Nc2ccc(C(F)(F)F)cc2C(F)(F)F)[nH]1
|
29185931
|
c1ccc(CN=c2ccc3ncc(Cc4ccc5ncccc5c4)n3[nH]2)cc1
|
69330037
|
Cc1nc(CS(=O)Cc2ccc(C(F)(F)F)cc2)cs1
|
81848311
|
N=c1ccnc(Oc2cc(C(F)(F)F)ccc2-c2ccc(-c3cnc(=N)[nH]c3)c(F)c2)[nH]1
|
186874527
|
CC(=O)N1Cc2ccccc2CC1C(O)=N[C@@H]1CCC[C@H]1c1ccc(C(F)(F)F)cc1
|
170714557
|
Cc1cc(C(F)(F)F)ccc1C(C)N=C(O)C1CC(O)=NC(C2CC2)N1
|
MCULE-3819959958
|
O=C(c1cnccc1C(F)(F)F)N1CCN(CCCN=C(O)CC2CCCCC2)CC1
|
131920302
|
C[C@H](N=C(O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1cccs1
|
200247061
|
[2H]C([2H])(CC1CCOCC1)N1CC2CC(N=c3ccc(-c4cnccc4C(F)(F)F)n[nH]3)CC2C1
|
103196307
|
O=C1C[C@@H](C(O)=NCc2ccc(C(F)(F)F)cc2)CN1c1ccc2c(c1)OCCO2
|
MCULE-7192832326
|
N#Cc1ccccc1C(O)=NCc1ccc(-c2ccc(C(F)(F)F)nc2)cc1
|
93635914
|
CCC1CCSC(=NCc2cnn(C)c2)N1
|
200602313
|
Cc1ccc(-c2cn(CCCN3CCN(S(=O)(=O)c4ccc(C(F)(F)F)cc4)CC3)nn2)cc1
|
147710684
|
OC(=N[C@H]1CC[C@H](O)CC1)N[C@H](Cc1ccc(C(F)(F)F)cc1F)c1nc2ccc(F)cc2[nH]1
|
33214324
|
Nc1cccc(CN=c2cc(-c3c[nH]c4ncccc34)nc[nH]2)c1
|
91943964
|
OC(=NCC(F)(F)F)Nc1ccc(C(F)(F)F)cc1
|
121036392
|
Cc1nn(C)c(C)c1-c1nccc(=NCc2cccnc2)[nH]1
|
79074471
|
CC(C)(C)OC(O)=NC(Cc1ccc(C(F)(F)F)cc1)C(=O)N1C[C@H](CCCB2OC(C)(C)C(C)(C)O2)[C@](N=[N+]=[N-])(C(=O)O)C1
|
MCULE-6243100839
|
COCCOc1ccc(-c2cc(CC(=O)N=c3ccc(OC)n[nH]3)cc(C(F)(F)F)c2)cc1
|
16134282
|
[NH3+][C@@H](Cc1ccc(C(F)(F)F)cc1)c1csc(Nc2ccc(C(O)=NCCCO)cn2)n1
|
176994070
|
COC(Cc1ccccc1)C(O)=Nc1cc(C(F)(F)F)cnc1O
|
100829056
|
N=c1[nH][nH]c2ccc(N=C(O)Oc3csc(C4CCN(C(=O)CCc5ccc(C(F)(F)F)cc5)CC4)n3)cc12
|
84632757
|
FC(F)(F)c1ccc(CC2(C3CC3)CCCCCN2)cc1
|
54792489
|
[C-]#[N+]c1ccc(C[C@@H](C(=O)N2CCN(Cc3ccccc3)CC2)N(Cc2ccc(-c3ccccn3)cc2)C(=O)/C=C/c2ccc(C(F)(F)F)cc2)cc1
|
126661742
|
O=S(CC=Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1
|
172644064
|
NCc1cc(-c2ncn(-c3ccc(C(F)(F)F)cc3)n2)c(Cl)cc1F
|
10540744
|
CC1CCN([C@@H]2C(=O)C(=O)/C2=N\Cc2ccc(C(=O)N[C@H]3CC[C@H](C)CC3)cc2)CC1
|
27712073
|
NCC[C@@H]1N[C@H](CNC(=O)c2ccc(C(F)(F)F)cc2)CCN(CC(c2ccccc2)c2ccccc2)C1=O
|
MCULE-1077644125
|
N#Cc1cc(CC(=N)O)ccc1-c1ccc(C(F)(F)F)cc1
|
MCULE-8546580242
|
COCCCN=C(O)c1cn(-c2ccc(C(F)(F)F)cc2)c(=O)cc1O
|
147791880
|
NC(=[NH2+])NN=Cc1cccn1Cc1ccc(C(F)(F)F)cc1
|
24977005
|
OC(=NCNc1ccc(C(F)(F)F)cc1)c1cnoc1
|
30797804
|
OC(Cc1ccc2c(c1)OCCO2)=Nc1cc(C(F)(F)F)ccc1-n1cncn1
|
30327224
|
Cc1cccc(-c2[nH]c(Cc3ccc(C(F)(F)F)cc3)nc2-c2ccc3nccnc3c2)n1
|
100194234
|
[3H]Oc1nc(O)sc1Cc1ccc(OC)c(C(O)=NCc2ccc(C(F)(F)F)cc2)c1
|
76930516
|
CC(=O)N1C[C@H](O)C[C@H]1C(O)=N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=N)O
|
173574809
|
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(CN=c2ccc([C@@H]3C[C@H]3C(=O)O)c[nH]2)c1
|
3256061
|
OC(CCNc1ccccc1)=N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1
|
153909155
|
O=[N+]([O-])c1cccc(-c2nc(=NCc3cccc(C(F)(F)F)c3)[nH]cc2C(O)=NCc2cccc(C(F)(F)F)c2)c1
|
MCULE-8268572577
|
CCN(CCO)C(=O)CCNCc1ccc(C(F)(F)F)cc1
|
46164364
|
C[C@H]1CC[C@H](C)N1[C@@H]1CCCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1
|
51936490
|
C=CCN=C(O)CN1CCN(C(=O)Cc2ccc(C(F)(F)F)cc2)CC1
|
200260573
|
C[C@@H](CSN)N=C(NSc1ccc(C(F)(F)F)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
|
160629364
|
N=c1[nH]nc(CN=c2ccnc(C3CC3)[nH]2)o1
|
167412976
|
COC(=O)CC(OP(=O)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
|
45398937
|
O=C(CCOc1ccccc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
|
95864330
|
OC1CC(CN=c2ncc(F)c[nH]2)C1
|
MCULE-2459537075
|
O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCN1CCCC1)c1ccc(C(F)(F)F)cc1
|
MCULE-1444288767
|
COc1nc(-c2ccc(C(F)(F)F)cc2)cnc1N=C(O)C1CCc2ccccc2O1
|
187150207
|
CC(C)C[C@@H]1[C@@H]2C=N[C@@]3(C(O)=NCc4ccncc4)[C@@H](C2)CN(CC(C)C)[C@@H]13
|
MCULE-4094790960
|
OC(CCc1cccnc1)=NCCCN=C(O)C1(C(F)(F)F)CC1
|
79151133
|
CC(C)(C)c1nn(C[C@@H]2CCC(O)=N2)/c(=N\C(=O)c2cc(C(F)(F)F)ccc2OC[C@@H]2CCC(O)=N2)s1
|
56431542
|
FC(F)(F)c1ccc(NCc2ccncc2)cc1
|
31929164
|
Cc1cc(C)cc(CN2CC[C@H](CC(=O)O)C[C@@H]2c2ccc(C(F)(F)F)cc2)c1
|
95784452
|
CCC1(C(=O)c2ccc(C(F)(F)F)cc2)CCNC1
|
73720770
|
COC(=O)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H]1C[C@@H](CC(=O)O)Nc2ccc(C(F)(F)F)cc21
|
MCULE-6288597324
|
FC(F)(F)c1ccc(Cn2nc(C3CCCC3)cc2CBr)cc1
|
74417114
|
FC(F)(F)C(c1ccc(CS)cc1)(c1ccc(CS)cc1)C(F)(F)F
|
89950529
|
OC(=NCCCc1cccnc1)Nc1ccc(C(F)(F)F)cc1
|
110121458
|
CC(C)(C(O)=NCc1nnc2ccc(C(F)(F)F)cn12)c1ccc2c(c1)OCCO2
|
MCULE-5183230519
|
CCOc1ccc(-c2cc(C)cnc2N=C(O)c2ccc(C(F)(F)F)cn2)c(C)c1
|
140064267
|
CN(Cc1cccnc1)C(O)=NCc1cn(C)nc1C(F)(F)F
|
MCULE-2465053112
|
O=C(CCCC(O)=Nc1ccccc1C(O)=NC1CC1)Nc1ccc(C(F)(F)F)cc1
|
131072726
|
OCc1ccc(CN=C(O)NC2C3CCOC3C23CCCC3)cc1F
|
119648853
|
Cc1ccccc1CC(=O)N=c1ccc(=NCc2ccncc2)[nH][nH]1
|
101603022
|
N=C1NC2[C@H](CO)N=C(O)N3C[C@H](OC(=O)c4ccc(C(F)(F)F)cc4)C(O)(O)C23N1
|
169683993
|
CC[C@@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)[C@H](CO)[C@@H]1CN1CCC[C@@H]1COC
|
146897866
|
CC(N)C(C)C(O)=NCc1csc(-c2ccc(C(F)(F)F)cc2)n1.Cl
|
213473
|
FC(F)(F)c1ccc(NC(=S)c2cnoc2C2CC2)cc1
|
174448098
|
CN1CC2N(c3ccc(C(F)(F)F)cc3N=C(O)c3cc(C#Cc4cnc(=N)[nH]c4)ccc3F)CC3CC321
|
177499781
|
Cc1cc(C(F)(F)F)cc2c1cc(Cc1c(Cl)ncc(C(=O)N3CCC(O)CC3)c1Cl)n2C
|
MCULE-2299191515
|
O=C(CC1CCCCC1)N=c1ccc(-c2c[nH]c3nccc-3c2)n[nH]1
|
MCULE-9138874374
|
COc1ccccc1OCC(O)=NCc1ccc(OC(=O)Nc2ccc(C(F)(F)F)cc2)cc1
|
164655547
|
Brc1ccc(=NCc2cn(-c3ccccc3)nc2-c2ccncc2)[nH]c1
|
175679928
|
C=N/C=C(CCCCc1ccc(C(C)(F)CC)cc1)\C(=C/N)NCCCC
|
177921325
|
N#CCC1(n2cc(C3N=CNC4=NC=CC43)cn2)CC(N2CCC(Oc3cc(CCO)cc(C(F)(F)F)n3)CC2)C1
|
60719600
|
C[C@@H]1CN(c2ccc(C(F)(F)F)cc2)[C@@H](C)CN1
|
89898101
|
Cc1nnc(=NCc2ccncc2)[nH]c1O
|
53419594
|
CCOC(=O)CN(Cc1ccc(C(F)(F)F)cc1)C(=O)Cc1csc(C)n1
|
CSSS02339884551
|
Cn1cnc(=NCc2cccc(C(C)(C)C(F)(F)F)c2)[nH]1
|
81458486
|
CCOC(O)=NC1CCc2c(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)ccc(OC)c2C1
|