id
large_stringlengths 1
16
| SMILES
large_stringlengths 1
814
|
|---|---|
105759148
|
CCN(CC)c1ccc(/C=C2\SC(N3N=C(c4ccc(OC)cc4)C[C@H]3c3ccccc3O)=NC2=O)cc1
|
146601112
|
O=C(CCC1CCNCC1)N1CCCC(N=C(O)c2cc3ccccc3o2)C1
|
97918786
|
O[C@@H]1[C@H]2O[C@H]3C[C@H](O)[C@@H]1O[C@@H]23
|
126416479
|
Cn1cc(C(=N)O)cc1C(=O)N=c1ccn(Cc2ccccc2)[nH]1
|
187834512
|
Cc1nn(CCN2CCOCC2)c2c1-c1c(Cl)ccc3c(c(C(=O)O)n(C)c13)CCCOc1cc(cc3ccccc13)SCc1cc(nn1C)CN(C)C2
|
181782959
|
Clc1cccc(C23NCNC2(c2ccccc2)NC(=Nc2nc4ccccc4[nH]2)N3)c1
|
174079118
|
[B+]C1([B+])Oc2cc(C)c(C3CCN(S(=O)(O)=C4[CH-][N-]N5CCCO[C-]45)CC3)cc2OC1([B+])[B+]
|
MCULE-8171514449
|
CC(C)c1ccccc1Cn1nc(-c2ccccc2)cc1C(=O)NC1CC1
|
65161028
|
Cc1[nH]nc(C(=O)O)c1S(=O)(=O)NCCc1nncn1C
|
190441304
|
CCCCCCC/C=C\CCCCCCCCOC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.COC(=O)CCC(=O)O
|
154443306
|
C=CCc1ccccc1OCCOc1c(Cl)cc(/C=N/Nc2cc(N(C)C)nc(N(C)C)n2)cc1OC
|
185618955
|
C1=CC(=Cc2ccncc2)C(c2ccccc2)=C1
|
121011413
|
CCCOC(=O)C(c1ccccc1Cl)N1CCCCC1.Cl
|
144969961
|
CC(C(=O)O)c1ccc2c(c1)nc(C(C)(C)C)n2C
|
183626547
|
O=CC1(O)CC=Cc2cc(O)ccc21
|
9732637
|
COCCCN(CCOC)S(=O)(=O)c1c(C)nn(C)c1C
|
15204130
|
O=C1c2ccc(C(O)=NCc3nc(C4CC4)no3)cc2C(=O)N1C1CC1
|
57781015
|
CCC(C(=O)O)N1CCN(C(C)=O)CC1
|
10975402
|
C[C@@H]1Cc2ccccc2N1CCN=c1[nH]c2c(c(O)nc(=O)n2C)n1C
|
100164512
|
CCC1CCC(C2CCC(OCOc3ccc(N)cc3N)CC2)CC1
|
175198427
|
Cc1c(Cc2ccccc2SN2CCOCC2)c2c(n1CC(=O)O)C(C)(C)CCC2
|
130248382
|
CN(CC#N)C(=O)C1=NN(c2ccccc2)C(=O)CC1
|
44895455
|
Cc1ccccc1CCN1CCC[C@@H](CN(C)C(=O)c2ccc3cc[nH]c3c2)C1
|
158997331
|
C=CCC[C@@H](c1ccc(N(CC)CC)cc1)N1CCNCC1
|
110388443
|
Cc1nc(-c2ccccn2)nc(O)c1CC(O)=N[C@@H](C)c1cc2c(cc1Br)OCCO2
|
158721988
|
Cc1cc2c(cc1C)[C@@H](C(O)=NS(=O)(=O)C[C@H]1CCCOC1)CO2
|
159400930
|
O=C1C(N=C(O)Nc2ccc(C(F)(F)F)cc2)CCCN1c1ccc(-c2ccccc2)cc1
|
193650033
|
Cc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2c(C)cccc2C(F)(F)F)c(-c2cc(C#N)ccc2-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1
|
144654083
|
CCC(C)c1ccc(S(=O)(=O)NCC(F)(F)C(=O)OC23CC4CC(C2)C(=O)C(C4)C3)cc1
|
68739562
|
COc1cc(C)c(N[C@H]2CCCCN(C(=O)c3ccc(Cl)cc3)C2=O)cc1OC
|
MCULE-5744970618
|
CNC(=O)c1ccc(-c2ccc3c(c2)N(C(=O)c2cncnc2)CCO3)cc1
|
MCULE-2102317448
|
CN1C(=O)COc2c(N=C(O)c3cccc(F)c3)cc(C(F)(F)F)cc21
|
MCULE-6725155956
|
N#CC(=Cc1cccc2ccccc12)c1ncccc1[N+](=O)[O-]
|
MCULE-3899962487
|
Cn1ncc2ccc(-c3ccc(C(O)=Nc4cccc(F)c4C#N)cc3F)cc21
|
157093946
|
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(O)=N[C@@H](C)[C@H]1CCCO1
|
159359830
|
CN1CCO[C@@H](c2cnc[nH]2)CC1
|
51115419
|
CC(C)(C)c1cc(C(=O)Cl)[nH]n1
|
69013530
|
Cc1nc2nc(N(Cc3ccc(Br)cc3)C(=O)c3ccc(F)cc3)[nH]n2c(=O)c1C
|
4252614
|
OC[C@@H]1C[C@H](OCc2ccccc2)C=CO1
|
191405918
|
N=C(N)Nc1nc(CSCCCC(=O)CO)cs1
|
186827386
|
CN(C)c1ccc(C(Nc2ccc(Oc3ccc(NC(c4ccc(N(C)C)cc4)n4nc(-c5cc6ccccc6oc5=O)oc4=S)cc3)cc2)n2nc(-c3cc4ccccc4oc3=O)oc2=S)cc1
|
14221517
|
CCCC[NH+]=C(O)N=C(O)CN(CCC)CCO
|
139371966
|
O=c1c2ccccc2ncn1CCC(O)=NCC(O)c1ccccc1F
|
63637645
|
CN(C)CC1CCN(C(=O)CNc2ccccc2)CC1
|
85606462
|
COC(=O)c1ccc(COc2cccnc2C)cc1
|
81302791
|
COCC1CCCN1S(=O)(=O)c1ccc(N(C)C2CCN(c3ncnc4[nH]ccc34)C2)nc1
|
7207353
|
N=C(O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)n1N
|
132418659
|
CN(Cc1cccs1)C(=O)CN1CCOC(c2nc(C(C)(C)C)cs2)C1
|
140337565
|
Cc1ncsc1CN(C)Cc1csc(Cc2ccccc2)n1
|
80902851
|
CC(C)(C)OC(=O)N1CCCC(N=C(O)c2ccccn2)C1
|
22512799
|
COc1ccc(OCc2noc(CN(C)Cc3ccc(Cl)s3)n2)cc1
|
10385811
|
Cc1cc(O[C@@H](C)C(=O)N(Cc2cccs2)[C@@H]2CCS(=O)(=O)C2)cc(C)c1Cl
|
56571485
|
Cc1ccc(NC(=O)C(Sc2cccc(N=C(O)/C(=C\c3ccc(-c4ccccc4)cc3)N=C(O)c3ccccc3)c2)c2ccccc2)cc1
|
157951952
|
Br[C@@H]1CC[C@@H]2CNC[C@@H]2C1
|
112107758
|
CC(C)(C)OC(O)=NC(CC(=O)O)c1cccc(C(F)F)c1
|
160169239
|
CCC1CCCN(C(C)(C)CN=C(O)c2cn(C)nc2C2CCOC2)C1
|
60749346
|
CCN(CC)S(=O)(=O)c1ccc(C)c(NC(S)=NCC(c2ccccc2OC)N(C)C)c1
|
132513923
|
CCC(=O)c1cccc(NC(O)=NCc2nc(-c3ccccc3)cs2)c1
|
187636368
|
C=Cc1c(C=C)c(-c2ccc3ccccc3c2)c2ccccc2c1-c1cccc(-n2c3ccccc3c3ccccc32)c1
|
88218907
|
CC(O)=Nc1ccsc1CNOCC(F)(F)F
|
76366310
|
CC=Cc1ccc(OCCCn2c(C3CC(=O)N(C(C)c4ccccc4)C3)nc3ccccc32)c(OC)c1
|
167685835
|
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
|
48486904
|
CC(C)(C)c1cncc(Oc2ccc(=N)[nH]c2)c1
|
174489023
|
C=C=C(CCCC=C)N1CCN(Cc2ccc(Nc3ncc(C=C)c(N(C)C4CCCCC4)n3)cc2)CC1
|
101469265
|
CCCCCCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(C#Cc1ccccc1)C3=O
|
27198814
|
CC(C)(C)C1C(Br)CC(N(O)Cc2ccccc2)CC1Br
|
54413516
|
CCOc1ccc(CCC(O)=NC(C)c2ccc(NC(=O)CC)cc2)cc1
|
73514991
|
C#Cc1cc(CN=C(O)/C=C\c2ccc(C(F)(F)F)nc2SC(C)C)cc(F)c1NS(C)(=O)=O
|
169851220
|
Cc1ncc(-c2cccs2)cc1C(=O)O
|
MCULE-5519375789
|
CCn1cc(-c2cccc(N=C(O)c3ccc(F)cc3F)c2)cn1
|
MCULE-1999260545
|
COc1ccc(-c2ccc(NC(=O)c3ccnc(C)c3)nc2)cc1C#N
|
183409301
|
CCC(=O)Oc1cnno1
|
MCULE-3684311057
|
CC(O)=Nc1cccc(N=c2[nH]c(N3CCC(C)CC3)nc(=NCCc3ccc(C)cc3)[nH]2)c1
|
197115406
|
COc1cccc(OC)c1-c1nccn1[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2O
|
194495948
|
CCCCCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1S
|
20090545
|
CCCC[C@H](CC)C(=O)Nc1ccc([C@H]2C(C(O)=Nc3ccccc3)=C(C)[NH+]=C3SCCCN32)cc1
|
150602006
|
COc1ccc(-c2ccc(NCc3cc(OC(F)(F)F)ccc3F)nc2)cc1C(=O)O
|
7799406
|
O=S(=O)(c1ccccc1)N1CCC(C(O)=Nc2ccc(Cl)cn2)CC1
|
147686478
|
CCN1CCN(c2cccc(N(C)c3ccc(Oc4nc5cnccc5c(=O)[nH]4)cc3)c2)CC1
|
77181130
|
N.NC1N=C(O)N=C(O)C1S(=O)(=O)O
|
154121764
|
Cc1ccc(C[C@H](NS(=O)(=O)c2ccc(C(=O)O)cc2)C(=O)O)cc1
|
199499886
|
CN(C)C[C@H]1[C@H]2C[C@H](CN(c3ncc(F)cn3)C2)[C@@H]2CCCC(=O)N21
|
187781132
|
CC1(C(=O)O)CC(C)(N2C=C(C3CC(F)(F)C3)[C@](C)(c3ccc(OCCC4CC4)c(Cl)c3)N=C2O)C1
|
78164728
|
O=[N+]([O-])c1ccc2c(ccc3[se]c4ccccc4[n+]32)c1.[Cl-]
|
30616486
|
N#Cc1ccc2c(c1)C1C[C@@H](NS(=O)(=O)C3CC3)CC1N2Cc1cccc(F)n1
|
MCULE-4852650888
|
CCc1nn(Cc2ccc(F)cc2)c2c1C(c1cccc(OC)c1OC)C(C(O)=NC1CCCCC1)=C(N)O2
|
MCULE-9946668818
|
COc1ccc(-c2cc(F)cc(CC(=O)Nc3cc(C)nn3C)c2)cc1F
|
MCULE-3156447486
|
CON(C)C(=O)c1ccc(-c2cc(F)cc(CC(=O)N3CCN(c4ccc(C#N)cc4)CC3)c2)cc1
|
56581699
|
NC1(COc2cc(F)ccc2[N+](=O)[O-])CCCC1
|
5892744
|
C[C@@H](NC(=O)C(=O)Nc1ccc2c(c1)C(O)=NC2)c1cccc([N+](=O)[O-])c1
|
165063937
|
CCCCCCCCCC=CCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCC
|
54716760
|
CCc1noc(C2CCC(=O)N2Cc2cccc(F)c2)n1
|
171691166
|
CCOc1cc2c(cc1OCC)C(=C(C#N)SCC(O)CNC(C)(C)C)NCC2.Cl
|
49447062
|
COc1cc(O)cc2c1C(Cl)=CC1(CCCCC1)O2
|
167751815
|
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC
|
185481996
|
[O-]P([O-])OCC1CO1
|
89027073
|
Nc1ccc(-c2csc3nnc(-c4cccs4)n23)cc1
|
143186001
|
O=C1CCc2cc(OS(=O)(=O)c3ccc(F)cc3C(F)(F)F)ccc2N1
|
141639356
|
CCN=C(O)COc1ccc(NC(=O)CCCC(=O)c2ccc(C)cc2)cc1
|
172056721
|
N=C(O)c1cc(=O)n([C@@H](c2ccc(C3CC3)cc2)C2CC2)c(-c2ncccn2)n1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.