id
large_stringlengths 1
16
| SMILES
large_stringlengths 1
814
|
|---|---|
190769218
|
N#CCN=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)C[C@H]1O.N#CCN=C(O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2Cl)C[C@@H]1O
|
56460311
|
COC(=O)C1=C(C)N(Cc2ccco2)C(=O)C1=Cc1ccc([N+](=O)[O-])cc1
|
CNP0297789.2
|
CC1=CC(=O)OC[C@]23CC[C@](C)(O)[C@H]4C[C@@]5(O)[C@H](O[C@H]42)[C@H](O)[C@@H](OC(=O)/C=C\C=C[C@@H]2O[C@H](C1)O[C@H]2C)[C@]35C
|
34566656
|
COc1cc(OC)cc(-c2nnc3n2N=C(c2ccc(C)c(N)c2)CS3)c1
|
151493549
|
CS(=O)(=O)N1CC[C@@H](Cc2cnc(-c3cn[nH]c3)cn2)C1
|
94977131
|
CCCNC(C)c1csc(NS(=O)(=O)NCCC)n1
|
MCULE-5671658044
|
CC(C)(C)OC(=O)N1C[C@H](F)C[C@@H]1C(O)=NCc1ccc(Br)cc1F
|
MCULE-3207336518
|
COc1cccc(-c2cc(C)c(NC(=O)C3C(C)(C)C3(C)C)c(C)c2)n1
|
MCULE-4119982210
|
COCCn1cc(OCC(O)=Nc2cccc(OC)c2)c(=O)cc1CNc1ccccc1C
|
145348352
|
O=c1[nH]c(Oc2ccc3c(ccn3C3CCOCC3)c2)nc2cnccc12
|
154022528
|
C=C1[C@H](OC(C)=O)C[C@@H](OC(=O)c2cccnc2)[C@](C)(OC(C)=O)C/C=C\[C@@H](C)C(=O)[C@@]2(OC(C)=O)C[C@@](C)(OC(=O)c3cccnc3)[C@H](OC(C)=O)[C@@H]2[C@H]1OC(C)=O
|
141660186
|
C=CCN(Cc1ccccc1)Cc1cnc2c(c1)c(C)nn2C
|
185130716
|
N=C(N)C(C(O)=Nc1cccc(C(O)=NCCCC(=O)[O-])c1)N1CCN(C(=O)OCc2ccccc2)CC1=O
|
172918769
|
CCOC(=O)c1cc(C(O)=NC)c2c(c1)C(c1cccc(OC)c1)C(C)O2
|
123307785
|
CC(C)(C)C1CCN(CC(=O)Nc2ccc(N3CCOCC3)cc2)CC1
|
84558272
|
Cc1ncccc1N=C(O)CCC1CCCNC1
|
10254578
|
OC(=Nc1cc(N2CCCC2)ccc1N1CCOCC1)c1cccc(F)c1
|
158617119
|
CCC(O)=N[C@@H]1CCCN(CC(=O)N2[C@@H](C)CCC[C@@H]2C)C1
|
104725607
|
O[C@H]1CCC[C@H]1NCC1CCCCC1
|
53610530
|
CCOC(=O)c1ccc(N2C(=O)CC(N(CCc3ccccc3)C(=O)c3ccc(C)cc3)C2=O)cc1
|
90058872
|
COc1ccc2c(c1)NCC(C(C)(C)C)S2
|
115177009
|
CCNCc1ccc(Sc2ccc([N+](=O)[O-])cc2)c(Br)c1
|
84618382
|
O=C(O)c1ccn(Cc2nc(C3CC3)no2)c1
|
153206717
|
C/C=C(\C)C(=O)O[C@@H]1C2=C(C)C(=O)O[C@]2(O)C[C@@H]2CC[C@@H](O)[C@@H](C)[C@@]21C
|
116336727
|
CCN=C(NCCOC1CCCCCC1)NCc1cccc(N(C)C)n1.I
|
70025876
|
CC(=O)C1CSSCN2CC(=O)N(C2=O)C(C)C(O)=NC(Cc2cnc[nH]2)C(O)=NC(Cc2ccc3ccccc3c2)C(O)=NC(CCCNC(=N)N)C(O)=NC(Cc2c[nH]c3ccccc23)C(O)=N1
|
9939674
|
Cc1c(NC(O)=NCCc2ccc(F)cc2F)cccc1OC(F)F
|
MCULE-2124208763
|
CSc1cccc(-c2ccccc2OCC(O)=Nc2cccc(N3CCN(C)CC3)c2)c1
|
32410503
|
C/C=C/c1nc2ccccc2c[n+]1[O-]
|
MCULE-9989795294
|
Cc1cc(NC(=O)c2c(F)cncc2F)ncc1-c1ccnn1C
|
156043672
|
Cc1cc(C#CCN=C(O)Cc2ccc(Cl)cc2Cl)cc(N2CCCC2)c1
|
134946189
|
OC(=Nc1cccnc1Cl)N1CCN(c2cnccn2)CC1
|
68452294
|
COC(OC)C(C)Nc1cccc(Cl)c1F
|
119578665
|
CC(NC(O)=NCCOc1ccc(Cl)cc1)c1ccccc1
|
125938004
|
COC(=O)c1ncsc1S(=O)(=O)NCCc1c[nH]c2c(C)cccc12
|
177484217
|
Cn1c(=O)c(Nc2ccccc2N2CCOCC2F)nc2ccc(-c3cn[nH]c3)cc21
|
29654486
|
CNCc1ccc(-c2ccc3c(C(N)=O)c(NC(=N)O)[nH]c3c2)s1
|
142836782
|
O=C(Nc1c(-c2ccco2)nc2ccccn12)c1ccnc(Cl)c1
|
147574798
|
COc1ccc(OC)c(-c2cc(C(=O)N3CCC(c4ccccc4Cl)S(=O)(=O)CC3)n[nH]2)c1
|
43494211
|
COc1ccc(CCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)O)cc2)cc1
|
MCULE-9636068986
|
COc1ccc(CCN2C(=O)C(Nc3ccccc3Cl)=C(c3cccc(Cl)c3Cl)C2=O)cc1OC
|
MCULE-3696641553
|
CCCCCC(CC)NC1=C(c2ccc(F)cc2)C(=O)N(CCc2cccs2)C1=O
|
5399908
|
[NH3+]C1CCN(c2ccccc2C(=O)N2CCc3ccccc3C2)CC1
|
76069148
|
CC(O)=Nc1nc2cnc(N(C)c3ccc(F)c(N=C(O)c4cccc(C(C)(C)C#N)c4C)c3)nc2s1
|
42309710
|
CC(C)c1ccccc1SC1=C(O)CC(CC(C)(C)CCC(=O)O)(c2ccccc2)OC1=O
|
143186701
|
O=S(=O)(Nc1ccccc1OCC(F)F)c1cnn(-c2ccccc2)c1
|
MCULE-8249982066
|
CCC(C)N1C(=O)c2cccc(OCC(O)=Nc3ccccc3F)c2C1=O
|
180725918
|
Cc1cccc(C(O)=N[C@](Cc2ccccc2)(c2ccc(C(O)F)cc2)c2cc(F)cc(OC(F)(P)C(F)F)c2)c1
|
MCULE-6132569866
|
Cc1cc(-c2c(C)cccc2C(=O)N2CCCC(=O)c3ccccc32)cnc1F
|
91504744
|
COC(=O)C(C)(C(=N)S)C(=O)OC
|
55309423
|
CNC(C)c1csc(NS(=O)(=O)C2CCOCC2)n1
|
161246428
|
O=C1NC(c2ccc(OCCCC(F)(F)F)cc2F)(C(F)(F)F)CC(c2ccn(CC3CC3)n2)=C1n1nnnc1O
|
170208684
|
C=C1CCC(N2Cc3c(ccc(C[C@H]4CCCC[C@@H]4NC4CCC(F)(F)CC4)c3F)C2=O)C(O)=N1
|
99846338
|
c1cncc(-c2ccc3c(c2)/C(=C2/N=c4cccc(-c5ccoc5)c4=N2)NN3)c1
|
186155353
|
CC(C)=O.NN=C(O)CCCCC(O)=NN
|
55852506
|
CC1CC(C2CC3CC2C(C)C3(C)C)CCC1=O
|
87039999
|
CCCCCNCC(C)Oc1cc(F)ccc1Br
|
96697119
|
CC(=O)O[C@@H](CC(=O)[C@H]1OC(C)(C)O[C@@H]1[C@H]1COC(C)(C)O1)[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
|
74740937
|
N=c1nc(NC(O)(O)O)[nH]c(=N)[nH]1
|
82018676
|
O=[N+]([O-])C(=Cc1c[nH]c2ncccc12)Cc1ccccc1
|
30986664
|
COc1nc2ncnn2c(NC2CCCCC2)c1-c1cc(F)c(C)cc1F
|
18919834
|
Cc1ccc([C@H](C[NH2+]C(=O)C(=O)Nc2ccccc2F)N2CCN(C)CC2)cc1
|
97983480
|
CC(C)(CO)c1ccc2nc(CCC3CC(N)C3)[nH]c2c1
|
57762452
|
Cc1ccsc1C(Oc1cccc(C(C)C)c1)C(C)N
|
42689480
|
CC(C)CNCCN(C)c1ccc(F)cc1
|
51771163
|
O=C(CSc1ccc(NC(=O)/C(=C/c2ccc(F)cc2)N=C(O)c2ccccc2)cc1)N=c1cc[nH]cc1
|
151378627
|
Cn1nccc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2
|
MCULE-9523120585
|
COC(=O)c1cccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3ccc(Br)cc3Cl)C2=O)c1
|
1450684
|
Nc1c(C(O)=NCCC2=CCCCC2)c2nc3ccccc3nc2n1-c1ccc(Cl)c(Cl)c1
|
105026104
|
CCCSC1=NC2=NC(C)=C(C(=O)OCC)[C@H](c3cc(Br)ccc3OC)N2N1
|
23946576
|
Cc1ccc(C(O)CN2CCN(C(c3ccccc3)c3nccn3C)CC2)c(C)c1
|
43358449
|
O=C(OCc1cccc(F)c1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
|
112103375
|
COc1ccc(S(=O)(=O)NCC(O)C(F)F)cc1C
|
9331014
|
C[C@@H](N=C(O)CN1C(=O)C(=O)N(Cc2cccs2)C1=O)c1cc2ccccc2o1
|
134954316
|
CCOc1ccc(S(=O)(=O)N2CCC(c3cc[nH]n3)CC2)cc1
|
160830711
|
CC(C)C1CN(C(=O)N=c2nc3n([nH]2)CCCC3)c2ccccc21
|
58112678
|
O=[N+]([O-])c1cc(Br)ccc1OCC(O)=N/N=C\C=C\c1ccco1
|
114281341
|
CC1CN(C(=O)c2cncc(F)c2)c2ccccc2CN1
|
89711722
|
CC1CN(c2ccccc2Br)CC(C)(C)N1
|
121791111
|
COCC1CCN(CC(=O)N2CCCCC2)CC1
|
MCULE-4677080737
|
COc1ccc(F)c(-c2cc(F)cnc2NC(=O)c2ncccc2C)c1
|
20519398
|
O=[N+]([O-])c1ccc(O)c(/C=N/C[C@H]2CCC[NH+]3CCCC[C@H]23)c1
|
176371106
|
CN=C/C(=C\N)c1ccc(C(O)=Nc2ccc(OCc3ccccn3)c(Cl)c2)c(OCc2ccccc2)c1
|
164694964
|
CC(C)NN1CC1C(C)(C)Nc1ccccc1
|
176457636
|
CC(C)[S@@](=O)N(C)[C@@H](c1ccccc1)c1ccccc1P(C1CCCCC1)C1CCCCC1
|
160624923
|
O=C([C@H]1CC[C@@H](C(=O)N2CCCCCc3ccccc32)O1)N1CCOCC1
|
51875837
|
O=C1CC2(CCO)CCC1CC2O
|