Hugging Face's logo

Datasets:
liuganghuggingface
/
demodiff_downstream

Tasks:
Graph Machine Learning
Modalities:
Text
Formats:
csv
Languages:
English
Size:
10K - 100K
ArXiv:
Tags:
chemistry
molecular-design
in-context-learning
drug-discovery
Libraries:
Datasets
Dask
Dataset card Data Studio Files
xet
Community
2
demodiff_downstream
File size: 14,226 Bytes 
4c31584
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
 
smiles,score
CN(Cc1ccccc1)Cc1ccn(-c2cc3nc(O)c(O)nc3cc2[N+](=O)[O-])c1,0.3729162334902097
CC(=O)c1ccc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2-n2cccc2)cc1,0.3485030684096857
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccccc1Cl,0.3157651593391223
CCC(CSCc1c2c3c(c(OCc4ccc(-c5ccccc5)cn4)ccc3n1Cc1ccc(Cl)cc1)CC(C)S2)C(=O)O,0.1462736351811682
CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1,0.20241323233167
Cc1nc([N+](=O)[O-])cn1CCC(=O)O[C@H](C)c1ccc(Cl)s1,0.4547314706277925
CC(C)CCNC(=O)CNC(=O)C(Cc1ccccc1)CN(O)C=O,0.3148902107629006
COc1ccc(C)cc1Nc1ncnc(Nc2cccnc2Cl)c1[N+](=O)[O-],0.3669429956509805
O=C(c1cc2ccccc2[nH]1)c1cc2cc(OCCN3CCOCC3)ccc2[nH]1,0.4946049055208465
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CCC(=O)O)=C5CC(=O)O)c(CCC(=O)O)c4C)c(CCC(=O)O)c3CC(=O)O,0.0920957662742542
Cc1ccc(-c2cc(-c3nnc(SCc4cc(C)on4)n3N)c3ccccc3n2)cc1,0.3180636599858667
Cc1ccnc(NCCCCC(=O)NNC(=O)NC(CC(=O)O)c2cc(Cl)cc(Cl)c2)c1,0.2584043779297537
CN(C)CCCSC(=N)N,0.3598120269999124
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNC4CC4)c(O)ccc3nc2-1,0.4221686931025866
CC1(C)NC(c2ccc(-c3nc(-c4ccc(F)cc4)c(-c4ccncc4)[nH]3)cc2)=NO1,0.4957548050175129
O=C(OCCOc1cccc(Br)c1)c1cc(=O)c2ccccc2o1,0.4908307337107195
CCCCc1nc2c(=O)[nH][nH]c(=O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.3542129447870829
Cc1cc(OC(=O)CCCNC(=O)C2CC2)cc(C)c1Cl,0.498697921047392
CC(C)C(NC(=O)Cn1ccc2c(=O)n(Cc3cccc4ccccc34)c(=O)[nH]c2c1=O)C(=O)C(F)(F)F,0.3813052810042757
CC1C(=O)N(CCCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1,0.3975763142469165
CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1,0.4545096245297265
Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,0.4756070153625959
CN(C)C(=O)CNC(=O)NCCOCC(=O)[O-],0.4693426439294408
C=CCn1c(C)cc(C(=O)COC(=O)c2cccc(I)c2)c1C,0.3062777311570521
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NCCCO,0.4726308986550521
O=C(Cn1c(=O)c(=O)n(Cc2ccncc2)c2ncccc21)NCCc1ccccc1,0.4597266708148959
N=C(N)c1ccc(CNC(=O)C2=C(C(=O)NCCc3ccccc3)CCC2)cc1,0.4105381385701373
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)/C=C(\Cl)[C@H](C)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)C(C)C,0.0095763448733034
CCCCCC(=CCNC(=O)Nc1ccc(Cl)cc1)CCCCC,0.3445698262597279
CC[C@H](C)[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)CC,0.0160780527242083
CC1(C)CC1C(=O)N/C(=C\CCCCCSCC(N)C(=O)O)C(=O)O,0.3035736076828002
Cc1cccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)c1,0.34490426040444
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCN=C(S)Nc4ccc(F)cc4)cc3)[nH]c2n(CCC)c1=O,0.0876811432018524
COc1c(I)cc(/C=C/C(=S)N2CCOCC2)cc1[N+](=O)[O-],0.2388892269150541
CCOC(=O)/C(C#N)=C\c1cccc(OC(=O)c2ccco2)c1,0.3648194202166001
CCCCn1nc(CCc2ccccc2)nc1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0.3036941937771961
Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1cccc(Cl)c1,0.317582842073598
COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2N)CC1,0.2517678703326653
CCC(CC)NC(=O)OCC1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1,0.3552400437427541
COc1ccc(Cn2c(=O)[nH]c3c(=O)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(-c4ccccc4)cc3c2=O)cc1,0.3111190476176074
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@H](CCC)C(=O)O)cc1,0.4321511793431112
CCCCCCCCN(C(=O)c1cc2cc(SCC)ccc2[nH]1)c1ccccc1,0.2670426106979237
CC(C)Cc1cccc(Br)c1O[C@@H]1C[C@@H](CNC(=O)c2ccc(/C=C3\SC(=O)NC3=O)cc2)N(C(=O)c2ccccc2C(=O)c2ccc(F)cc2)C1,0.119914446593143
CCCCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)c1,0.1282834265953278
O=C(COc1ccc(/C=N\NC(=O)c2ccccc2)cc1)Nc1ccc(F)cc1,0.4770131815130897
COc1cccc(S(=O)(=O)Nc2cccn(CC(=O)NCc3ccc(C(=N)N)cc3F)c2=O)c1,0.2639886345422809
CC(=O)c1ccccc1NC(=O)/C=C/c1ccc(-c2nc3c(=O)n(Cc4ccccc4)c(=O)n(Cc4ccccc4)c3[nH]2)cc1,0.1689600410127182
Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)c1cc2cc(F)ccc2[nH]1,0.4546478163574457
Cc1nc(N)ncc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2cccc3c2OCCO3)c1=O,0.3948971735127595
Cc1cccc2cc3c(=O)n(CCN(C)CCCN(C)CCn4cc(C(=O)NCCN(C)C)c5nc6c(C)cccc6cc5c4=O)cc(C(=O)NCCN(C)C)c3nc12,0.124121969370566
COCc1c[nH]c(-c2ccc(OCC(O)CNCCc3ccc(OC)c(OC)c3)cc2)n1,0.3509899499833627
COCCOCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)C(=O)NC(C)C,0.1375989193074333
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CNCCN(C)C)c(O)ccc3nc2-1,0.2899392506974575
CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1N1C(=O)CC[C@@H]1C(=O)O)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)O,0.0107977610462061
CN1C(N)=[NH+]C[C@@]12CCCSC2,0.4885468376919127
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1,0.3275562562824603
CCCCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2,0.3758350071914055
CCCCc1cn([C@H]2[C@H](C)CCC[C@@H]2C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1,0.3663846598541118
CCCCCC(O)/C=C/[C@@H]1CCC(=O)N1CCCCCCC(=O)O,0.3974923973366821
Clc1cccc(N2CCN(CCCn3c4c(c5ccccc53)CCN(CCc3ccccn3)C4)CC2)c1,0.3106310528121106
CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(CN)s1)C(c1ccccc1)c1ccccc1,0.364977502359123
Cc1cc(C)cc(Oc2cc(N3C(=O)[C@@H]4[C@@H](C3=O)[C@H]3CC[C@@H]4O3)cc([N+](=O)[O-])c2)c1,0.434820338337644
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C1CO[C@H]2CCS(=O)(=O)[C@H]2C1,0.4170376362167274
COc1ccc(CCNCC(O)COc2ccc(COCc3ncc[nH]3)cc2)cc1OC,0.3310077208407057
N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O,0.3389516470200311
CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C)C(=O)O,0.470339473061825
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(C)cc1,0.1720915964795989
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCc1ccc(I)cc1,0.4169247705988016
CCCN(NC(=O)[C@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)Oc1ccc([N+](=O)[O-])cc1,0.0693862822764215
Cc1c(C(=O)N(C)C2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,0.398712160218228
OCCCCCCCCCCC(Br)CO,0.4506425879462656
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CSc1ccccc1)NS(C)(=O)=O,0.2235352687078061
COc1ccc2c(c1)c(CC(=O)Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1,0.4866599845950969
COC(=O)CSc1ccc(CC2CCN(C3CCN(C(=O)c4cccc5ccccc45)CC3)CC2)cc1,0.2994346795072833
CN1C2C=CC1/C(c1ccc(C(=O)O)cc1)=c1/cc/c([nH]1)=C(\c1ccc(C(=O)O)cc1)C1=N/C(=C(/c3ccc(C(=O)O)cc3)C3=N/C(=C\2c2ccc(C(=O)O)cc2)C=C3)C=C1,0.1119723922615742
Cc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])c(C)s2)cc1C,0.4933914156655574
CSc1nc2nc(C)c(CCC(=O)Nc3ccnn3Cc3c(Cl)cccc3Cl)c(C)n2n1,0.3815326116087942
CC[C@H](C)[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)CCNC1=O,0.0175135279599025
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](C(=O)Nc1ccc(OC)cc1OC)CC(=O)N2,0.3589443876217572
Cc1ccc(C)c(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1,0.442491343678451
O=c1[nH]c(=O)c2ncn(CCCCCP(=O)(O)CP(=O)(O)O)c2[nH]1,0.3132541016869895
CC1(C)CC1C(=O)N/C(=C\CCCCBr)C(=O)O,0.4307797010555315
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,0.3997403747719006
Cc1cc(-c2c(F)cc3c(=O)c(Cc4c(O)cccc4O)cn(C4CC4)c3c2F)cc(C)n1,0.4445807109065351
CCNCCCN(CC)CCCCN(CC)CCCNCC,0.4037069350682924
CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C1(N)CCNCC1,0.1639164492947639
CNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)NO)CC(C)C)c1ccccc1,0.4220361352371476
CCCCCN(C=O)[C@H]1CCC2C3CC[C@H]4N(C)C(=O)CC[C@]4(C)C3CC[C@@]21C,0.4697963034985699
NC(Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)O,0.4588798620572651
CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1,0.1087952662532655
CCCCN(CCCC)C(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)O)[C@H]1c1ccc(OC)cc1,0.4810252205924201
COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2C)cc1,0.4250054472969553
c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1,0.395586601920703
O=C(CCC1CCCCC1)Oc1cc(F)ccc1[N+](=O)[O-],0.3561294939691081
CCS(=O)(=O)Nc1ccc(CCCCNCCc2c(-c3cc(C)cc(C)c3)[nH]c3ccccc23)cc1,0.1967499638733214
CC(=O)[C@@H]1CC[C@]2(C(=O)NCCCCCCCCCCC(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(O)C(C)(C)C5CC[C@]43C)C12,0.1745631243145224
COc1ccc(OC)c(N(C(=O)C2=CCCC2C(=O)NCc2ccc(C(=N)N)cc2)C2CCCCC2)c1,0.3475210272147745
N=C(N)Nc1cccc(C2NC(=O)N(CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c3ccccc3)C2=O)c1,0.1031584414522048
CCN(CC)CCOc1ccc(/C(=C\Cc2ccccc2)c2ccc(O)cc2)cc1,0.4668328913487657
COc1ccc(-c2cnc(-c3ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc3)s2)cc1,0.4050753509281257
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)CBr)cc3)[nH]c2n(CCC)c1=O,0.2304857564387522
CN(C)CCNc1ccc2c(CNCCO)nn3c4cccc(O)c4c(=O)c1c23,0.2626240489979661
CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccc(C(F)(F)F)cc1,0.1682297736356912
CC[C@H](C)[C@H](NNCC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1NCC(=O)[C@H](CCCCN)NC(=O)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)C(=O)N[C@@H](CC(C)C)C(=O)O,0.0481420329307993
Cc1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1,0.4621543353352518
COc1ccc(NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)O)cc1,0.2254928169168182
COC[C@@H]([C@H](O)[C@H](O)C(=O)NCC[C@H](C)c1nc(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[C@H](C)/C=C(C)/C(C)=C/C=C/C(C)=C\C#N)OC)[C@H](OP(=O)(O)O)C3(C)C)co1)N(C)C,0.0354903621830064
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1,0.2205171994596456
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)/C(O)=C(\C#N)c1c(F)c(F)c(F)c(F)c1F,0.2109347494581716
CCCc1c(-c2ccccc2)nc2ccccc2c1C(=O)NC(CC)c1ccccc1,0.3680238834060758
Cc1ccc2nc(NC(=O)c3ccc(OCc4nc(-c5ccco5)cs4)cc3)sc2c1,0.3376276305085526
N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1,0.4060080184148666
COC(=O)[C@@H]1[C@H](CBr)N1N1C(=O)c2ccccc2C1=O,0.3530478459276366
CCCc1cc(OCCCOc2ccc(C(C)=O)c(OC)c2CCC)cc2c1OC(C(=O)O)CC2,0.2994075161033921
CCCC[C@@H](C[C@@H](CCc1ccc(-c2cccc3ccccc23)cc1)C(=O)N[C@H](C(=O)NC)C(C)(C)C)C(=O)O,0.2255138388355779
CC(C)(C)NC(=O)c1ccccc1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)OCc1ccccc1)NS(C)(=O)=O,0.2017331030777894
Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,0.4596161125812024
CCN(c1nc(C)cc(-c2ccccc2Cl)n1)c1c(Br)cc(OC)cc1OC,0.4465625006413649
CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@H](C(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC1=O,0.1670501535980366
CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc(Cl)c(Cl)c2)Cc2cc3c(cc2S1(=O)=O)OCCO3,0.1855420598466792
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CN1C(=O)N[C@@H](CCCN=C(N)N)C1=O)C(=O)O,0.0590999797650774
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NCc1cccc(Oc2ccccc2)c1)C(C)C)C(C)C)C(=O)O,0.0552980546940408
O=P(O)(O)C(F)(F)c1ccc(CC(Cc2ccc(C(F)(F)P(=O)(O)O)cc2)(c2nc3ccccc3s2)n2nnc3ccccc32)cc1,0.089611993605658
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](CC(=O)O)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCCN)C(N)=O,0.0167161073104629
CCC(=O)Oc1ccc2c(c1C)O/C(=C\c1ccc(C)o1)C2=O,0.4893913322776466
O=C(NCc1nc2ccccc2[nH]1)c1cc(NC(=O)C2CC2)n(-c2ccccc2)n1,0.4626272396067552
COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1nc2c(cc1C#N)CCCN2,0.4198920104447894
NS(=O)(=O)c1ccc(-c2sc(COc3cc(Cl)cc(Cl)c3)nc2-c2ccc(F)cc2)cc1,0.3381493427739445
O=C(Nc1ccc(NC(=O)Nc2ccccc2F)cc1)Nc1ccccc1F,0.4968388431875867
c1ccc2c(c1)C1=N/C2=N\C2=N/C(=N\C3NC(NC4=N/C(=N\1)c1ccccc14)c1ccccc13)c1ccccc12,0.3595741245542136
CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N=C=S)cc2C1=O,0.4610418926554884
CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](Oc4ccc(O)cc4)[C@H](O)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,0.1500382281160418
Cc1ccc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1[N+](=O)[O-],0.4042739143677896
CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COP(=O)([O-])OCC[n+]2ccsc2)CCCC1,0.0641500928700279
O=S(=O)(Nc1ccc(CCNC[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Br)cc1,0.2878585590722764
O=C(CSc1nnc(-c2cccc([N+](=O)[O-])c2)o1)Nc1nncs1,0.3961964443313553
COc1ccc(/C=N/OCc2nc3c4c(C)c(C)n(Cc5ccccn5)c4ncn3n2)cc1,0.2825111858224177
CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)O)CC(=O)NO,0.1113886087315257
CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O,0.2081278821326841
CN(C(=O)[C@H](CC#Cc1ccc(N)c(N)c1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1,0.3610322998964139
CCN(Cc1ccccc1)Cc1c(C(=O)N(CC)CC)nc2ccccc2c1-c1ccccc1,0.2951452824259354
CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O,0.0409260435153867
O=C(Nc1ccc(S(=O)(=O)Nc2ccc(CCNC[C@H](O)COc3ccc(O)cc3)cc2)cc1)c1ccccc1,0.1555804057661068
CCOC(C)=O,0.4378508777786624
O=[N+]([O-])c1ccccc1N1CCN(Cc2nnc(-c3ccccc3Br)o2)CC1,0.4377802572081448
COc1ccc(Cn2ccc3nc(N4CCN(c5ccccc5)CC4)ncc3c2=O)cc1,0.4875644833942423
CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)Oc4cccc([N+](=O)[O-])c4)cc3)[nH]c2n(CCC)c1=O,0.2030205793756817
CCc1c2c(nc3cnc(CCCN(C)C)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,0.4398843729058824
O=C1NC(=S)S/C1=C\c1ccc(C(=O)NC[C@@H]2C[C@@H](Oc3ccccc3-c3ccccc3)CN2C(=O)c2ccccc2C(=O)c2ccc(F)cc2)cc1,0.0879786618010649
c1cc(COc2ccc(-c3nn[nH]n3)cc2)cc(OCc2ccc3ccccc3n2)c1,0.42367948882933