Menu
Virtual screening for IDP 3QFG - surface: 2
(*) Hover the mouse over the Substance number to see a preview of the ZINC link.
Rank |
SMILES |
Substance |
|---|---|---|
|
1
|
c1ccc(cc1)C(=O)C(O)O
|
|
|
2
|
C[C@@H]1[C@@H](Nn2c(nnn2)N1)C
|
|
|
3
|
Cc1ccc(n1n2cnnc2)C
|
|
|
4
|
c1cc(sc1)c2ccn[nH]2
|
|
|
5
|
CCOC(=O)Cc1[nH]ncn1
|
|
|
6
|
C1CCC(CC1)c2[n-]nnn2
|
|
|
7
|
CCO[C@@H](C=C)n1cncn1
|
|
|
8
|
Cc1cc2c3nnnn3cnc2s1
|
|
|
9
|
CSc1ccc(s1)C#N
|
|
|
10
|
c1ccc(cc1)Cc2ccn[nH]2
|
|
|
11
|
c1cn(cn1)C(=O)OCC#N
|
|
|
12
|
Cc1cc([nH]n1)OCCC#N
|
|
|
13
|
CCCC[C@@]1(CN(C(=O)OC1)C)CC
|
|
|
14
|
Cc1c(cn(n1)C)n2cnnn2
|
|
|
15
|
Cc1ccc(cc1)c2cnon2
|
|
|
16
|
c1cc(sc1)c2[n-]nnn2
|
|
|
17
|
C/C=C/[C@@H]1CC(=CC(=O)O1)OC
|
|
|
18
|
c1cc2c(cc1F)c3c(cn2)nco3
|
|
|
19
|
COc1c2cc[nH]c2[nH]c(=O)n1
|
|
|
20
|
c1cn(cn1)OCCCCC(=O)[O-]
|
|
|
21
|
CCc1cc2cnsc2s1
|
|
|
22
|
c1nncn1NC(=O)CC#N
|
|
|
23
|
CCOC(=O)C1=NOC(=O)[C@H]1C
|
|
|
24
|
c1c(c([nH]n1)N)C2=CCCCC2
|
|
|
25
|
Cn1cc(cn1)c2ccncc2
|
|
|
26
|
C=Cc1nc(cs1)C(=O)[O-]
|
|
|
27
|
c1c2cn[nH]c2cnc1Cl
|
|
|
28
|
c1c2c(n3c(n1)ncn3)CCC2
|
|
|
29
|
c1ccc(cc1)NCC(=O)[O-]
|
|
|
30
|
CCOC(=O)c1c([nH]c(=O)[nH]1)C
|
|
|
31
|
c1ccc(cc1)CCOn2ccnc2
|
|
|
32
|
C1[C@@H](NCC1(F)F)C(=O)N
|
|
|
33
|
CC(C)(C(=O)c1cnoc1N)n2cncn2
|
|
|
34
|
COC1=CC(=O)O[C@@H](C1)C2CCCO2
|
|
|
35
|
CC#CCC/C=C(/C)CCO
|
|
|
36
|
c1c(cc(c2c1[nH]nc2)O)O
|
|
|
37
|
C1CCC2(CC1)CNC(=O)O2
|
|
|
38
|
CCOC(=O)[C@]1(N/C(=N/C)/O1)C(F)(F)F
|
|
|
39
|
COC(=O)C1=C([C@@H]2CC[C@H]1O2)C(=O)OC
|
|
|
40
|
COc1ccc2c(c1)non2
|
|
|
41
|
CC(C)Oc1cc(on1)c2[n-]nnn2
|
|
|
42
|
c1ccc(cc1)[C@@H](c2c[nH]nc2)O
|
|
|
43
|
Cc1csc(n1)c2c(non2)N
|
|
|
44
|
CC1=C(C(=O)OC1(C)C)c2[n-]nnn2
|
|
|
45
|
c1ccc2c(c1)n3c(s2)nnn3
|
|
|
46
|
c1cc(sc1)c2ccno2
|
|
|
47
|
C=CCC(CC=C)(CC=C)O
|
|
|
48
|
c1ccn(c1)c2c(non2)N
|
|
|
49
|
C[C@@H]1Cc2c(cn[nH]2)C(=O)C1
|
|
|
50
|
CCCCO[C@@H](C)n1cnnc1
|
|
|
51
|
c1ccc(cc1)Cn2ccnn2
|
|
|
52
|
c1c2n(cn1)[C@@H](CCC2)CCCC#N
|
|
|
53
|
c1ccc(cc1)[C@@H]2CC(=O)NC2
|
|
|
54
|
c1cc([nH]c1)C(=O)c2ccco2
|
|
|
55
|
Cc1cc(=O)[nH]c2c1CCO2
|
|
|
56
|
CCCN1CCC(C1)C(=O)C
|
|
|
57
|
Cc1cc(n(n1)c2[n-]nnn2)C
|
|
|
58
|
C1C[C@@]2(CC(=O)OC2)CNC1=O
|
|
|
59
|
|
|
|
60
|
c1ccnc(c1)SCc2[n-]nnn2
|
|
|
61
|
CCC(=O)Oc1csnn1
|
|
|
62
|
Cc1ccc(o1)c2cnnc(n2)N
|
|
|
63
|
Cc1cccc(n1)n2ccnc2
|
|
|
64
|
c1cn[nH]c1c2ccsc2
|
|
|
65
|
c1cc(sc1)c2c[nH]nc2
|
|
|
66
|
c1ccc(cc1)Cn2cnnn2
|
|
|
67
|
Cc1nnnn1C2CCCCC2
|
|
|
68
|
CC(=O)Oc1ccc(nn1)[O-]
|
|
|
69
|
C1C2=C[C@@H]3C=C[C@H]2[C@@H](C=C3)NC1=O
|
|
|
70
|
c1ccc2c(c1)c3c(=O)[nH]ncn3n2
|
|
|
71
|
CC1CCC(N1N2C(NNN2)N)C
|
|
|
72
|
CC(=O)c1csc(n1)c2ccno2
|
|
|
73
|
C1CCC2C(C1)C(=CN=CO2)O
|
|
|
74
|
CC(=O)NC1CCC2C(C1)NCNN2
|
|
|
75
|
Cc1cc(co1)C(=O)n2ccnc2
|
|
|
76
|
C1COCCN1c2[n-]nnn2
|
|
|
77
|
C#CCOc1ccc(cc1)F
|
|
|
78
|
CCOc1cc2c(cc1F)nnc(n2)C
|
|
|
79
|
C(/C=C/[C@@](C(F)(F)Br)(F)Cl)O
|
|
|
80
|
CCOC(=O)[C@@H]1CC=C(C1)C
|
|
|
81
|
CC(=O)c1ccc(s1)C#N
|
|
|
82
|
CCCCC1C(OC(N1)C)CC=C
|
|
|
83
|
c1csc(n1)n2cnnn2
|
|
|
84
|
COc1ccc2c(c1)C[C@@H]2O
|
|
|
85
|
c1cc(sc1)CCc2c(cco2)C(=O)[O-]
|
|
|
86
|
[H]/N=c/c(c(n(s1)CC=C)N)C#N
|
|
|
87
|
c1cc(n[nH]c1=O)NC2CC2
|
|
|
88
|
Cc1nc(cs1)c2cc([nH]c2)C(=O)[O-]
|
|
|
89
|
c1cn(cn1)S(=O)(=O)n2ccnc2
|
|
|
90
|
c1cc(sc1)c2c(non2)N
|
|
|
91
|
c1cc2c(cc1Br)-n3c(noc3=O)CO2
|
|
|
92
|
CN(C)c1nnc(o1)[C@H]2C=N[NH+]=C2N
|
|
|
93
|
CC1=C(OC2=NC(=O)C[C@@]12C#N)C
|
|
|
94
|
C#CCSc1nn2cnnc2o1
|
|
|
95
|
[H]/N=c/n(ccs1)CC(=O)[O-]
|
|
|
96
|
Cc1ccc(cc1)n2cnnn2
|
|
|
97
|
Cc1c(non1)N2CCOCC2
|
|
|
98
|
Cc1nc(on1)C2CN(C2)C(=O)C
|
|
|
99
|
C=CCOc1ccc(cc1)O
|
|
|
100
|
CO[C@@H]1[C@H]2CC(=O)O[C@H]2CO1
|
|
|
101
|
c1ccn(c1)c2ccsc2CO
|
|
|
102
|
CCOC(=O)CC/C=C/C#C
|
|
|
103
|
CCCCC[C@@H](CC)OC#C
|
|
|
104
|
c1cc2c(c[nH]c2nc1)C3=CCCCC3
|
|
|
105
|
c1cc(sc1)c2ccon2
|
|
|
106
|
c1ccn(c1)c2c(ccs2)C#N
|
|
|
107
|
c1cc2c(cc1Cl)con2
|
|
|
108
|
CC(=O)OC1C2C3C2C4C3C41
|
|
|
109
|
c1ccc(cc1)Sc2[nH]ncn2
|
|
|
110
|
c1c(snn1)N2CCOCC2
|
|
|
111
|
Cc1nc([nH]n1)c2c[nH]nc2N
|
|
|
112
|
c1ccc2c(c1)[N-]C3=NC(=O)C(=O)N23
|
|
|
113
|
CC(=CCC/C(=C/CO)/C)C
|
|
|
114
|
CC1CC(N(N1)C2CC(NNC2)[O-])C
|
|
|
115
|
c1ccc-2c(c1)Cn3c2nnn3
|
|
|
116
|
CCn1cc(cn1)c2ccno2
|
|
|
117
|
c1cc(c2c(c1)[nH]c(=O)o2)N
|
|
|
118
|
Cc1ccc(n1NC(=O)C)C
|
|
|
119
|
COC(=O)C1=C(CC1)C(=O)OC
|
|
|
120
|
Cc1c(sc2c1c(=O)[nH]nn2)C
|
|
|
121
|
c1cnccc1n2cc(cn2)N
|
|
|
122
|
c1cc(oc1)[C@@H]2Cc3c(cn[nH]3)C(=O)C2
|
|
|
123
|
CNCCS/C1=NC(=O)CN2CNNN2
|
|
|
124
|
c1cc(cnc1)C(=O)c2ccco2
|
|
|
125
|
C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2COC3=O
|
|
|
126
|
Cc1nnnn1c2cc3c(s2)CCCC3
|
|
|
127
|
C=C=CCC(=O)N1CCCC1
|
|
|
128
|
C=Cn1cccc1c2cccs2
|
|
|
129
|
c1cc(nn2c1nnn2)n3ccnc3
|
|
|
130
|
CN(C)C(=O)Sc1cnc2ncnn2c1
|
|
|
131
|
C1Cc2c(n[nH]c2C(=O)[O-])C1
|
|
|
132
|
CC(=O)c1ccc(o1)C(=O)C
|
|
|
133
|
CN1C=C[C@@H]2[C@@H](C[C@@H]2C1=O)C#N
|
|
|
134
|
CC1CCC(CC1)N=S=O
|
|
|
135
|
[H]/N=c/n2c(c(s1)c3ccccc3)NCC2
|
|
|
136
|
CCC/C=C/[C@@H](CC=C)OCC
|
|
|
137
|
c1cnccc1[C@@H]2CCC=CC2
|
|
|
138
|
CC(=O)OC/C=C/OC(=O)C
|
|
|
139
|
CC(=CCC/C(=C/C=C)/C)C
|
|
|
140
|
Cc1c(non1)c2cc3ccccn3c2
|
|
|
141
|
CC(C)(C)C(=O)n1ccnc1
|
|
|
142
|
c1c(cn[nH]1)C23CC4CC(C2)CC(C4)C3
|
|
|
143
|
c1cc(sc1)Cc2[n-]nnn2
|
|
|
144
|
Cn1c(ncn1)C(=O)C2CC2
|
|
|
145
|
c1ccc(cc1)N2CCC(=O)NCC2
|
|
|
146
|
c1cc(oc1)/C=C/2CCC(=O)O2
|
|
|
147
|
Cc1c(c(n[nH]1)n2ccnc2)N
|
|
|
148
|
Cc1nc2n(n1)C(=O)C(=N2)[O-]
|
|
|
149
|
Cc1csc(n1)c2nnc(o2)N
|
|
|
150
|
CCOc1c(nc(o1)C#N)C
|
|
|
151
|
COC(=O)[C@@]1(CC=CCO1)C(F)(F)F
|
|
|
152
|
Cc1c(con1)c2ccccc2
|
|
|
153
|
c1ccc(cc1)Cc2cnns2
|
|
|
154
|
c1cc(cc(c1)n2cccn2)c3[n-]nnn3
|
|
|
155
|
COC(=O)[C@@H]1CCC(=O)c2n1ccc2
|
|
|
156
|
CC(=O)O[C@@H]/1C/C=CCC/C=C1
|
|
|
157
|
c1cc2cccc3c2c(c1)OS3(=O)=O
|
|
|
158
|
c1cc2c(=O)[nH]c3c(n2c1)ccs3
|
|
|
159
|
c1ccc(cc1)n2cnc3c2cncn3
|
|
|
160
|
Cc1csc(n1)c2cn[nH]c2N
|
|
|
161
|
c1cc2c(cc1O)CC(=O)O2
|
|
|
162
|
C1CCN(CC1)c2[n-]nnn2
|
|
|
163
|
CCOC(=O)/C=C(C)/Nc1c[nH]nc1
|
|
|
164
|
CCOC(=O)[C@@H](CC#N)C#N
|
|
|
165
|
c1c(c(n[nH]1)n2cnnc2)N
|
|
|
166
|
C/C(=C/C(=O)OC)/N1CCCC1
|
|
|
167
|
C#CCn1cnc2c1cccc2
|
|
|
168
|
c1cc(sc1)c2cnco2
|
|
|
169
|
CCOC(=O)[C@@H](C#N)C1=NCCC1
|
|
|
170
|
CCOC(=O)[C@@H]1CC=CN1C(=O)C
|
|
|
171
|
c1ccc2c(c1)CCC3=C2CCC(=O)N3
|
|
|
172
|
Cc1cc(sc1CC#N)C
|
|
|
173
|
c1cnoc1c2ccsc2
|
|
|
174
|
CCOC(=O)N1CCC(=O)C1
|
|
|
175
|
CCOC1=CC(=O)N(C1)CC#C
|
|
|
176
|
C1CCC(C1)c2nnc(o2)N
|
|
|
177
|
COC(=O)c1cc2c(n1C(=O)OC)snn2
|
|
|
178
|
C/C=C/C1OCC(CO1)(C)C
|
|
|
179
|
CC1=C(C(=O)NC1)c2ccccc2
|
|
|
180
|
CCO[C@@H]1C=CC=Cc2c1cccc2
|
|
|
181
|
Cc1c2c(n3c(n1)nnn3)CCC2
|
|
|
182
|
C1/C(=CC(=O)[O-])/[C@@](OC1=O)(CCC(=O)[O-])O
|
|
|
183
|
c1coc2c1-c3c(cnc(n3)N)CC2
|
|
|
184
|
|
|
|
185
|
c1c(cncc1Cl)OC(=O)C2=NC=NC2
|
|
|
186
|
CC(=O)c1cc2cc[nH]c2nc1
|
|
|
187
|
C(#N)C(C(C#N)(F)F)(F)F
|
|
|
188
|
c1cc(sc1)C(=O)[C@@H]2CCC(=O)O2
|
|
|
189
|
C1CC([NH]C1)C(=O)OCC#N
|
|
|
190
|
CCCCCCC1CN[NH]N1
|
|
|
191
|
c1cc2c(cc1Br)C=C2
|
|
|
192
|
CC(C)n1c(c(cn1)C#N)N
|
|
|
193
|
c1cc2c(c(c1)F)CC(=O)N2
|
|
|
194
|
Cn1c(nc(n1)Br)n2ccnc2
|
|
|
195
|
CN(C)[C@@H](C/C=C/CC=C)C#N
|
|
|
196
|
CN1CCn2ccc3c2c1nc(=O)[nH]3
|
|
|
197
|
c1ccc(cc1)CCc2cnccn2
|
|
|
198
|
C1CNNCC1CCC(=O)[O-]
|
|
|
199
|
COc1ccc2nnnn2n1
|
|
|
200
|
Cn1c(c(cn1)C#N)n2cccc2
|
|
|
201
|
CC1=C([C@@H](OC1=O)c2ccco2)c3ccco3
|
|
|
202
|
CC(C)N1CC(=C(C1=O)C#N)[O-]
|
|
|
203
|
c1cc([nH]c1)c2[nH][nH]c(=O)n2
|
|
|
204
|
c1ccc(cc1)c2nc3[nH]ncn3n2
|
|
|
205
|
COC(=O)[C@@H]1[C@H]2C=CO[C@@H]2O1
|
|
|
206
|
c1cc(sc1)c2nnco2
|
|
|
207
|
CCOC(=O)c1c(c([nH]n1)C)N
|
|
|
208
|
CCOC(=O)C1=C(C(=O)NCC1)[O-]
|
|
|
209
|
C1CCN(C1)c2c(non2)[O-]
|
|
|
210
|
c1ccc(cc1)CSc2[n-]nnn2
|
|
|
211
|
CC(=O)N1CN(C=C1)C(=O)C
|
|
|
212
|
c1cc(oc1)/C=c/2c(=O)n3cnnc3s2
|
|
|
213
|
Cc1c(c2c(o1)CCC2=O)C(=O)[O-]
|
|
|
214
|
CC1(OC[C@@H](O1)/C=C/CO)C
|
|
|
215
|
C1COCc2c1nc(s2)CC#N
|
|
|
216
|
C(COCCOCCO)O
|
|
|
217
|
c1ccc(cc1)Sc2ccc(nn2)[O-]
|
|
|
218
|
C1NC([NH]N1)CCCS(=O)(=O)[O-]
|
|
|
219
|
c1nc-2c3nc(on3cnc2n1)[O-]
|
|
|
220
|
CCCC[C@@H](CC)C1=NCCO1
|
|
|
221
|
CCOC(=O)[C@@H]1[C@@H](NC(=NC1=O)C)c2ccco2
|
|
|
222
|
CCOC(=O)c1c(onn1)C
|
|
|
223
|
c1cnnc2c1-c3c(non3)CC2
|
|
|
224
|
Cc1ccc(cc1)c2cnco2
|
|
|
225
|
C[C@@H]1CC(N=C(O1)C=C)(C)C
|
|
|
226
|
c1cc(cnc1)C2=NCC(=N2)C#N
|
|
|
227
|
Cc1c(cno1)c2csc(n2)C
|
|
|
228
|
COC1=CC(=O)O[C@@H]1CC#N
|
|
|
229
|
C1CCC(CC1)[C@@H]2CC(=O)OC2
|
|
|
230
|
CC(C)c1cc(cc(=O)o1)[O-]
|
|
|
231
|
Cc1nnc(o1)c2ccc(c(c2)N)O
|
|
|
232
|
Cc1c(c(n(n1)C)n2cncn2)N
|
|
|
233
|
c1cscc1c2c[nH]cc2C(=O)[O-]
|
|
|
234
|
C1CCC(CC1)N2CNc3nnnn3C2
|
|
|
235
|
c1nc(nn1CC(=O)N)C#N
|
|
|
236
|
c1csc2c1cc([nH]2)C(=O)[O-]
|
|
|
237
|
c1cc(oc1)COCCC#N
|
|
|
238
|
C#Cc1ccc(s1)C(=O)[O-]
|
|
|
239
|
C[C@@H]1NC(=C(C(=O)N1)CC(=O)[O-])C
|
|
|
240
|
c1ccc(cc1)c2cccnn2
|
|
|
241
|
c1ccn(c1)C(=O)[C@@H]2CC(=O)OC2
|
|
|
242
|
c1c(c([nH]n1)C(=O)[O-])n2cnnc2
|
|
|
243
|
C1CC1C(=CC(=O)[O-])C2CC2
|
|
|
244
|
CCOSC1CCCCC1
|
|
|
245
|
c1ccc(cc1)[S@@]2=NS(=O)(=O)c3c2cccc3
|
|
|
246
|
CC(C)C[C@@H](C(F)(F)F)N
|
|
|
247
|
CC(C)[C@@H]1n2cccc2C(=O)O1
|
|
|
248
|
c1ccn(c1)c2[n-]c(nn2)C(=O)[O-]
|
|
|
249
|
c1cc(oc1)C(=O)c2[nH]cc[nH+]2
|
|
|
250
|
c1c(nc(cn1)Cl)n2cncn2
|
|
|
251
|
CCOC(=O)[C@H]1[C@H]2[C@@H]1OC=C2
|
|
|
252
|
CCOC(=O)C[C@@H](CF)O
|
|
|
253
|
C1CCC2C(C1)C(NO2)CC3[N-]NNN3
|
|
|
254
|
CCNC(=O)Cn1ccnc1
|
|
|
255
|
CCOC(=O)c1nc(on1)C
|
|
|
256
|
C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)O1)O3
|
|
|
257
|
CCNSc1ccccc1
|
|
|
258
|
c1cc2c(cc1c3cc[nH]n3)CCC2
|
|
|
259
|
C=CCNC1CCNC(N1)N
|
|
|
260
|
CCCOSOCCC
|
|
|
261
|
CC1=C(CC(=O)N1)C(=O)OC
|
|
|
262
|
Cc1nccn1C(=O)c2cccs2
|
|
|
263
|
C1CCCC(=CC(=O)N)CC1
|
|
|
264
|
CCC(=O)OC/C=C/C=C/C
|
|
|
265
|
C1[C@@H]2C[C@@]([C@H]1C=C2)(C#N)Cl
|
|
|
266
|
c1cc2ccn(c2nc1)CC(=O)[O-]
|
|
|
267
|
c1ccc(cc1)S(=O)(=O)[C@@H]2CC(=O)N2
|
|
|
268
|
c1cc(cc2c1cc[nH]2)Cl
|
|
|
269
|
CC1=NC(=O)CN1c2ccccc2
|
|
|
270
|
c1coc2c1[nH]c(c2)C(=O)[O-]
|
|
|
271
|
CCOC(=O)C1=C(NC(=O)NC1)Cn2ccnc2
|
|
|
272
|
CC1=NCCN1C(=O)c2ccco2
|
|
|
273
|
CC(=O)OC1=CC[C@@H]2C[C@H]1C2(C)C
|
|
|
274
|
c1cc(sc1)n2c(nnn2)[O-]
|
|
|
275
|
Cc1ccc(cc1)c2cn[nH]n2
|
|
|
276
|
CC(=O)c1ccc2nnnn2c1
|
|
|
277
|
C[C@@]12CCc3ccccc3[C@@]1(OC(=O)O2)C
|
|
|
278
|
C1NC(C2N1CCC(=O)N2)C(=O)N
|
|
|
279
|
C1CC(=O)NC[C@@H]1C(F)(F)F
|
|
|
280
|
Cc1c(cco1)c2nnc(o2)N
|
|
|
281
|
CC(=O)O/C=C/CC(=O)OC
|
|
|
282
|
C1CCC/2C(C1)CC(=O)C3CCCCC3/C=C2
|
|
|
283
|
c1csc2c1[nH]c(=O)oc2=O
|
|
|
284
|
Cc1cccc2c1N=NCC2=O
|
|
|
285
|
c1cnn(c1)CCSc2nncs2
|
|
|
286
|
c1cc2c(nc1)OCC(=O)N2
|
|
|
287
|
C1COCCC1(CC#N)C#N
|
|
|
288
|
COc1ccc(cc1C#C)F
|
|
|
289
|
C=Cn1cccc1c2ccco2
|
|
|
290
|
CC1=CC(=C(O[C@@H]1c2cccnc2)C)C(=O)OC
|
|
|
291
|
c1cc(cnc1)[C@@]2(CCC=C2)O
|
|
|
292
|
c1cc(=O)oc2c1c3cc[nH]c3cc2
|
|
|
293
|
Cc1ccc2nc(=O)on2c1
|
|
|
294
|
C/C=C/Sc1ccccc1
|
|
|
295
|
c1cc(oc1)c2cc(n[nH]2)O
|
|
|
296
|
C1C[C@H]2[C@@H]3C=C[C@H]([C@@H]1C2=O)O3
|
|
|
297
|
c1nc(c(n1Cc2n[n-]nn2)Cl)Cl
|
|
|
298
|
Cc1ccc(o1)/C=C(C)/CO
|
|
|
299
|
CN(C)[C@@H](C#N)c1ccco1
|
|
|
300
|
c1ccc(c(c1)C(=O)c2cnoc2)O
|
|
|
301
|
CN(C)c1c(ccs1)SC
|
|
|
302
|
CN1CCC2NNCN2C1=O
|
|
|
303
|
CO[C@@H]1C=C[C@@H]([C@@H](O1)CO)O
|
|
|
304
|
C=CCOC1CCNC(N1)N
|
|
|
305
|
C[C@@]1([C@@H]2CCCN2C(=O)O1)CO
|
|
|
306
|
c1cncc2c1sc(n2)Cl
|
|
|
307
|
CCOC(=O)Cn1nnnn1
|
|
|
308
|
CC(=O)Oc1coc2c1cccc2
|
|
|
309
|
C1CN2N(C1=O)CCCCC2
|
|
|
310
|
Cc1ccc(cc1)n2ccnc2
|
|
|
311
|
COc1ccc2c(c1)c(c([nH]2)C(=O)OC)N
|
|
|
312
|
Cc1ccc(cc1)N=S=O
|
|
|
313
|
C=CCNc1nc(ns1)N
|
|
|
314
|
CCOC(=O)N1CCNC(=O)C1
|
|
|
315
|
Cc1ccc(cc1)c2nnco2
|
|
|
316
|
CC(C)(C#CC(=O)[O-])C#CC(=O)[O-]
|
|
|
317
|
CC1=C(CCC1(C)C)C(=O)[O-]
|
|
|
318
|
c1ccc(cc1)c2cnccn2
|
|
|
319
|
c1nc(c(n1CCO)N)C#N
|
|
|
320
|
c1ccc2c(c1)cccc2Cl
|
|
|
321
|
c1ccc(cc1)C(=O)[C@H](C#N)C2=NCCC2
|
|
|
322
|
Cc1cc2c(o1)ccc3c2non3
|
|
|
323
|
c1c(cn[nH]1)CS(=O)(=O)N
|
|
|
324
|
CCOc1c(c([nH]n1)N)C#N
|
|
|
325
|
CC1=CNC(=O)CC(C1)(C)C
|
|
|
326
|
c1ccc2c(c1)CC(=O)NC=C2
|
|
|
327
|
c1cc(oc1)C(=O)n2cnc(n2)N
|
|
|
328
|
CCc1cc(cc([o+]1)CC)C
|
|
|
329
|
c1ccc(cc1)Nc2cn[nH]n2
|
|
|
330
|
c1c(cnc2c1oc(=O)[nH]2)Br
|
|
|
331
|
Cc1c(c(n(n1)C)c2c(nns2)C)C(=O)OC
|
|
|
332
|
c1ccc(cc1)c2cc3cnsc3o2
|
|
|
333
|
CC1(COC(=O)[C@@H]1OC(=O)C#C)C
|
|
|
334
|
c1c[nH]c2c1c(cc(c2)F)N
|
|
|
335
|
CC(=O)c1cc(cnc1)OC
|
|
|
336
|
c1c(sc(n1)Cl)Cn2cc(nn2)CO
|
|
|
337
|
C[C@@]1(C(OC(=O)N1n2cnnc2)(C)C)O
|
|
|
338
|
c1c[nH]nc1C2CCCCC2
|
|
|
339
|
C1CC(SC1)CC(=O)NC2C[NH]NC2
|
|
|
340
|
C1[C@@H]2N(C1=O)[C@@H](/C(=C/CO)/O2)C(=O)[O-]
|
|
|
341
|
c1ccc(cc1)COn2ccnc2
|
|
|
342
|
CSc1c(cccn1)C#N
|
|
|
343
|
c1ccc(cc1)c2cncs2
|
|
|
344
|
c1ccc(cc1)OCCc2nnc(o2)N
|
|
|
345
|
CC(=O)N(C)c1cccnc1
|
|
|
346
|
c1cc(oc1)c2c(n[n-]n2)C#N
|
|
|
347
|
c1ccc(cc1)Oc2ccoc2
|
|
|
348
|
COC1=CCC2=C(C1)CCO2
|
|
|
349
|
c1cc(oc1)S(=O)(=O)CC#N
|
|
|
350
|
c1ccc(cc1)c2cnn3c(n2)nnn3
|
|
|
351
|
|
|
|
352
|
CCSc1cc(ncn1)N
|
|
|
353
|
c1csc2c1CN(CC2)C(=O)N
|
|
|
354
|
c1ccc(cc1)N2CC(=C(N)N)C(=NC2=O)[O-]
|
|
|
355
|
COC(=O)c1ccc(o1)C#N
|
|
|
356
|
CCOC1=N[C@@H]2CCCC[C@@H]2N1
|
|
|
357
|
Cc1c(c([nH]n1)c2ccccc2)N
|
|
|
358
|
CCOC(=O)[C@@H]1C=C1C(C)(C)O
|
|
|
359
|
C1CCC2C(C1)CC3=NC(=O)N=C23
|
|
|
360
|
COc1cc(ccc1O)C=C
|
|
|
361
|
c1cc(sc1)[C@@H]2CC(=O)Nc3c2cn[nH]3
|
|
|
362
|
c1ccc2c(c1)C(=O)OC2(n3cnnn3)n4cnnn4
|
|
|
363
|
c1cc(sc1)c2cnnc(n2)[O-]
|
|
|
364
|
CCOC(=O)N1CC[C@@H](C=C1)O
|
|
|
365
|
C=CCc1cc(ccc1O)O
|
|
|
366
|
c1cn2c(=O)cc([nH]c2n1)[O-]
|
|
|
367
|
c1cc(ccc1C2=CCO2)F
|
|
|
368
|
C1CC2(CC2)[C@@H]3[C@@H]1NC(=O)C3
|
|
|
369
|
CCOC(=O)C1=C(CCCC1)S(=O)(=O)[O-]
|
|
|
370
|
c1cnc(c2c1n3c(ccn3)nn2)[O-]
|
|
|
371
|
CC(=O)Nc1ccc(o1)C(=O)[O-]
|
|
|
372
|
C1COC(N1)NC2CCCCC2
|
|
|
373
|
CC(=O)[C@@H]1C[C@H]2CC[C@@H]1C=C2
|
|
|
374
|
CC(=O)N1CCCC[C@H]1C#C
|
|
|
375
|
c1cc(nnc1n2ccnc2)[O-]
|
|
|
376
|
Cn1c(=O)n2n(c1=O)[C@H]3C[C@@H]2C=C3
|
|
|
377
|
Cc1cc(=O)n([nH]1)c2[n-]nnn2
|
|
|
378
|
c1ccc2c(c1)Nc3c(nns3)C(=O)N2
|
|
|
379
|
c1ccc(cc1)C(=O)OC[C@@H]2COC(=O)N2
|
|
|
380
|
CCC(=O)Cc1cnccn1
|
|
|
381
|
c1ccn(c1)c2nncs2
|
|
|
382
|
c1cocc1c2nc(no2)C(=O)[O-]
|
|
|
383
|
c1c[nH]c2c1c(ncc2)Cl
|
|
|
384
|
c1con2c1nc(c2)C(=O)[O-]
|
|
|
385
|
Cn1c(ccn1)c2cc(no2)C(=O)[O-]
|
|
|
386
|
CC(=O)OCc1ccccc1
|
|
|
387
|
CCc1c(cccn1)C(=O)[O-]
|
|
|
388
|
Cn1cc(cn1)c2ccncn2
|
|
|
389
|
c1ccc(cc1)C2=CC(=O)OC2
|
|
|
390
|
c1cn(cn1)C(=O)n2ccnc2
|
|
|
391
|
Cc1cc2ncc(cn2n1)C#N
|
|
|
392
|
CCOC(=O)N1C=CC=C[C@@H]1CC=C
|
|
|
393
|
CC1=Cc2c(ccc3c2non3)N(C1)C
|
|
|
394
|
|
|
|
395
|
CC1=C(CC=C(C1)OC)OC
|
|
|
396
|
c1c(cc(c2c1C=C(OC2)CO)O)O
|
|
|
397
|
|
|
|
398
|
CC1=CC(=O)O[C@@H](C1)c2ccccc2
|
|
|
399
|
C1C2CONC2CC3C1OCO3
|
|
|
400
|
c1cnccc1c2n[nH]c(=O)s2
|
|
|
401
|
c1ccc(cc1)Oc2[nH]nnn2
|
|
|
402
|
Cc1cc(c(o1)C)c2cc[nH]n2
|
|
|
403
|
c1cc(oc1)C2=CC(=O)Nc3c(non3)N2
|
|
|
404
|
C1CC1NC(=O)C2(CC2)C#N
|
|
|
405
|
CC(C)c1nc([nH]n1)CC#N
|
|
|
406
|
c1ccc(cc1)[C@@H]2CCC(=O)O2
|
|
|
407
|
C[C@@H](c1cccnc1)C(=O)[O-]
|
|
|
408
|
C(CCCC#N)CCCC#N
|
|
|
409
|
Cc1c(sc(n1)C)c2nnc(o2)N
|
|
|
410
|
CCOC(=O)[C@@H]1CCCN=C1
|
|
|
411
|
c1cn[nH]c1NC(=O)CC#N
|
|
|
412
|
COC1=NC=CC[C@@]1(F)Br
|
|
|
413
|
Cc1c2cc(ccc2[nH]n1)F
|
|
|
414
|
Cc1nc(on1)c2c(non2)N
|
|
|
415
|
c1ccc2c(c1)nc(o2)c3c(non3)N
|
|
|
416
|
Cc1ccc(nc1C)c2ccoc2
|
|
|
417
|
CCCn1c(ccn1)C2CC2
|
|
|
418
|
C1CS(=O)(=O)N1CCC#N
|
|
|
419
|
c1cc2cccc3c2c(c1)C(=O)O3
|
|
|
420
|
c1cc2c(cc1O)COC2=O
|
|
|
421
|
Cc1cc(=O)cc(o1)C(F)(F)F
|
|
|
422
|
[H]/N=C/1CC(=O)N=C2N1N=C(S2)CCC
|
|
|
423
|
C/C(=N/c1nnc2n1NC(=C)C=C([NH2+]2)[O-])/O
|
|
|
424
|
C=CCNS(=O)(=O)c1nc[nH]n1
|
|
|
425
|
CC(=O)n1ccc(n1)C(=O)[O-]
|
|
|
426
|
CC(=O)c1cc2c([nH]1)ccs2
|
|
|
427
|
CC1([C@@H](C=NC(=O)N1)c2ccccc2)C
|
|
|
428
|
CCOC(=O)C1CC(=O)OC(=O)[NH]1
|
|
|
429
|
C[C@@H]1[C@@H](OCC(=O)N1)C2CCCCC2
|
|
|
430
|
Cc1c(c2ccccc2o1)C#N
|
|
|
431
|
C1C/C(=C/2CCOC2=O)/OC1
|
|
|
432
|
COC(=O)c1ccc(=O)oc1
|
|
|
433
|
c1cc(oc1)c2c[nH]c(=O)cn2
|
|
|
434
|
Cc1nnc2n1N=C(CS2)C
|
|
|
435
|
CSc1c(c([nH]n1)N)C#N
|
|
|
436
|
CC1=CC[C@@H]2C[C@H]1OC2(C)C
|
|
|
437
|
CS(=O)(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
|
|
|
438
|
c1c(snn1)c2csnn2
|
|
|
439
|
Cc1c(c(sn1)C(=O)[O-])N
|
|
|
440
|
c1c[nH]c2c1c(cnc2)Cl
|
|
|
441
|
c1cc(ccc1Cc2nc(on2)N)F
|
|
|
442
|
C1CNC2=NC(=O)CCN2C1
|
|
|
443
|
CC(=O)N1[C@@H](CC=C[C@H]1CC=C)CC=C
|
|
|
444
|
c1ccc(cc1)Cn2ccnc2
|
|
|
445
|
c1ccc(cc1)c2cc(=O)c2=O
|
|
|
446
|
CCOC(=O)C1CC(=O)SS1
|
|
|
447
|
c1ccc2c(c1)C(=O)OS(=O)(=O)N2
|
|
|
448
|
CC1(Cc2c([nH]c3c2c(ncn3)N)CO1)C
|
|
|
449
|
COCSc1ccccc1
|
|
|
450
|
CC1([C@@H](N(C(=O)N1)CC=C)O)C
|
|
|
451
|
C1COCCN1C(=O)CC#N
|
|
|
452
|
[H]/N=c/n(c(c(s1)C#N)N)C=C
|
|
|
453
|
CN(C)c1nc(c(c(=O)o1)C#N)OC
|
|
|
454
|
C1C[C@@H]2C(=O)NCC(=O)N2C1
|
|
|
455
|
c1cc(sc1)c2ccncn2
|
|
|
456
|
c1ccc-2c(c1)CSc3c2[nH]nc3O
|
|
|
457
|
CCOC(=O)[C@@H]1COC(=N1)C
|
|
|
458
|
c1csc(c1n2cnnn2)C(=O)[O-]
|
|
|
459
|
C1CC(CCC=C1)CCC(=O)N
|
|
|
460
|
CC(=O)OC(C#C)OC(=O)C
|
|
|
461
|
C1CO[C@@H](CO1)C(F)(F)F
|
|
|
462
|
CCOC(=O)Nc1c(n[nH]n1)Cl
|
|
|
463
|
c1ccc2c(c1)ncc3n2c(=O)on3
|
|
|
464
|
CC(=O)OC1C2C=CC1C=C2
|
|
|
465
|
c1ccc2c(c1)nnn2c3cnns3
|
|
|
466
|
c1ccc2c(c1)nnn2c3nnns3
|
|
|
467
|
c1cc(sc1)[C@H]2CC=NC=C2
|
|
|
468
|
CS(=O)(=O)Oc1ccccc1
|
|
|
469
|
Cn1c(cc(c1SC)OC)OC
|
|
|
470
|
CCOc1c(=O)c(=O)c1OCC
|
|
|
471
|
[H]/N=c/n([nH+]c(s1)C)CC(=O)[O-]
|
|
|
472
|
Cc1nnc(s1)[C@@H]2CCCN(C2)C(=O)C
|
|
|
473
|
c1c(n2c(n1)CCC2)C(=O)[O-]
|
|
|
474
|
CCN(CC)CC#CC(=C)C
|
|
|
475
|
|
|
|
476
|
C=CCSc1ccsc1
|
|
|
477
|
c1c[nH]nc1c2nn3cnnc3s2
|
|
|
478
|
CC1=C[C@@H](CC(=O)N1)c2ccco2
|
|
|
479
|
C#Cc1ccc(c(c1)Cl)N
|
|
|
480
|
c1cc([nH]c1)C(=O)c2ccc[nH]2
|
|
|
481
|
CC1CCC(N1C2C(NOC2N)C)C
|
|
|
482
|
c1ccn(c(=O)c1)OCC(=O)[O-]
|
|
|
483
|
COC(=O)c1ncn(n1)CC#N
|
|
|
484
|
c1cscc1C(=O)c2cn[nH]c2N
|
|
|
485
|
CC1=C[C@@]23C=CC=CC2=CN=C3C=C1
|
|
|
486
|
CC(C)Oc1cc(on1)C#N
|
|
|
487
|
C[C@@H](C1CCCS1)NC2=NCCO2
|
|
|
488
|
c1ccc-2c(c1)CSc3c2nc(nc3)N
|
|
|
489
|
CC1(OC[C@@H](O1)CC(=O)N)C
|
|
|
490
|
CNC1=N[C@@H]2CCCC[C@@H]2O1
|
|
|
491
|
c1ccc(cc1)NC2=CC(=O)OC2
|
|
|
492
|
C1C=C2C(=C[C@@]1(CCO)N)OCO2
|
|
|
493
|
CCOC(=O)C1=NC(=O)N=C1Cn2ccnc2
|
|
|
494
|
c1ccc2c(c1)c(=O)c-3nc(=O)nc23
|
|
|
495
|
c1cnc(cn1)c2c(nco2)C(=O)[O-]
|
|
|
496
|
c1ccc2c(c1)[nH]c3n2ncn3
|
|
|
497
|
C[C@@H]1NC(=O)c2ccccc2O1
|
|
|
498
|
c1cc(sc1)C2=C(C(=O)OC2)c3cccs3
|
|
|
499
|
c1cc2cccc3c2c(c1)NS3(=O)=O
|
|
|
500
|
Cc1ccc(n1Cc2ccco2)C
|
|
|
501
|
C#CC1(CCCCCCC1)O
|
|
|
502
|
CC1NC(ON1)CC2CCCS2
|
|
|
503
|
Cc1nc-2c(n1O)CCc3c2non3
|
|
|
504
|
c1ccc(cc1)Cn2cccn2
|
|
|
505
|
c1cc(c2c(c1)oc(=O)o2)C(F)(F)F
|
|
|
506
|
c1cc(nnc1n2cnnn2)Cl
|
|
|
507
|
C[C@@]1(CCCC(O1)(C)C)C#C
|
|
|
508
|
CC1(CC(=CNC(=O)C1)c2ccccc2)C
|
|
|
509
|
CC(=O)[C@@H](C1CCCCC1)O
|
|
|
510
|
c1[nH]nc(n1)C(=O)NC2CC2
|
|
|
511
|
CCCCn1c(ccc1C)C
|
|
|
512
|
c1cc(ccc1c2nccs2)O
|
|
|
513
|
CC(=C)c1nc(co1)C(=O)[O-]
|
|
|
514
|
c1ccc(cc1)Cn2cncn2
|
|
|
515
|
Cc1c(c-2c(cn1)COc3c2cccc3)C#N
|
|
|
516
|
CC1=C(CCOC1)CC(=O)N
|
|
|
517
|
CO[C@@H]/1CCC2=CCCC=C2C/C=C1
|
|
|
518
|
c1ccc2c(c1)C[NH2+]C2=C(C#N)C#N
|
|
|
519
|
c1c(c(cc(c1F)F)F)F
|
|
|
520
|
CC1C(CNO1)/C=C/C2CCON2
|
|
|
521
|
C1COC(=O)[C@@H]1C(F)(F)F
|
|
|
522
|
CSc1nc(c(s1)C#N)N
|
|
|
523
|
c1ccc2c(c1)c(c[nH]2)Cn3cnnc3
|
|
|
524
|
CCOC(=O)[C@@H]1[C@@](C(=NC(=O)N1)[O-])(C)Br
|
|
|
525
|
CC(C)(C)OC(=O)[C@@H]1CN(C(=O)N1)C
|
|
|
526
|
Cc1cnn(c1)Cc2cc(no2)C(=O)[O-]
|
|
|
527
|
CN1C(=O)CC=C1CC(=O)OC
|
|
|
528
|
c1ccc2c(c1)CCC3=C(CC2=O)C(=O)OC3
|
|
|
529
|
CS(=O)(=O)Nn1cnnc1
|
|
|
530
|
c1ccnc(c1)C(=O)c2ccc[nH]2
|
|
|
531
|
c1c(cc(c2c1CC=C2)F)F
|
|
|
532
|
CCN1CC(=C(C=C1O)C)C(=O)N
|
|
|
533
|
c1ccc2c(c1)C(=O)OCC(=O)N2
|
|
|
534
|
CC(=O)Nc1ccccc1NC(=O)C
|
|
|
535
|
c1cc2c(c(c1)F)CCCN2
|
|
|
536
|
CSc1[nH]c2c(cc[nH]2)c(=O)n1
|
|
|
537
|
C(#N)c1c(c(ns1)Cl)Cl
|
|
|
538
|
CCC(=O)Oc1c(n[nH]c1N)C
|
|
|
539
|
CC1=C(Cc2c(c(=O)c2=O)C1)C
|
|
|
540
|
c1ccc(cc1)c2cc(cc(=O)o2)[O-]
|
|
|
541
|
c1cc2c(cc1F)CCNC2
|
|
|
542
|
Cc1ccc2c(c1)nnc(n2)N
|
|
|
543
|
COc1ccc(s1)SC
|
|
|
544
|
C1CCC(C1)C(=O)Nc2[n-]nnn2
|
|
|
545
|
c1cc(sc1)C(=O)n2cnnc2N
|
|
|
546
|
CC1C(C(ON1)C)C2=CCCCC3C2CCCC3
|
|
|
547
|
c1ccc(cc1)OCc2nnco2
|
|
|
548
|
CCOC(=O)[C@@H]1CCC(=N1)c2ccc[nH]2
|
|
|
549
|
CN(C)C(=O)Nc1n[n-]nn1
|
|
|
550
|
|
|
|
551
|
c1cc(sc1)Cc2cccs2
|
|
|
552
|
COC(=O)N1[C@@H](CS1(=O)=O)C2CCCCC2
|
|
|
553
|
c1csc2c1C(=O)N(CCC2)CC(=O)[O-]
|
|
|
554
|
CC(=O)N[C@@H]1C[C@@H](C=C1)C(=O)OC
|
|
|
555
|
CCOC(=O)C1=C(NC(=N[C@@H]1c2ccccc2)O)C
|
|
|
556
|
CC(=O)Oc1ccc(c2c1sc(=O)s2)OC(=O)C
|
|
|
557
|
c1ccc2c(c1)CNC(=O)CN2
|
|
|
558
|
CS(=O)(=O)NCc1cccs1
|
|
|
559
|
C=CCNc1cn[nH]c(=O)n1
|
|
|
560
|
CCO[C@@H]1CC[C@@H]2C=CC=C([C@@H]2O1)C
|
|
|
561
|
CN(C)C1=C2C=CC=C2C(=N1)N(C)C
|
|
|
562
|
Cc1c(non1)c2ccn[nH]2
|
|
|
563
|
CC(=C)[C@@](C)(C#C)OCCC#N
|
|
|
564
|
CSc1nccc(n1)c2cnoc2
|
|
|
565
|
c1cc(=O)n(nc1)CC(=O)[O-]
|
|
|
566
|
C[C@@H]1[C@@H](C(=O)OC1(C)C)c2[n-]nnn2
|
|
|
567
|
c1ccc2c(c1)nnn2Cc3[n-]nnn3
|
|
|
568
|
c1c2c(nc(n1)N)CCOC2
|
|
|
569
|
c1c([nH+]c2n1CCCC2)C(=O)[O-]
|
|
|
570
|
CCNC(=O)n1c(nnn1)N
|
|
|
571
|
c1c(cncc1Cl)OC(=O)C2=NC=CC2
|
|
|
572
|
COC(=O)C1=NC(=CC(=O)C1)C(=O)OC
|