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Virtual screening for IDP 3LV8 - surface: 3
(*) Hover the mouse over the Substance number to see a preview of the ZINC link.
Rank |
SMILES |
Substance |
|---|---|---|
|
1
|
COc1ccc(nc1c2cnc[nH]2)C(=O)[O-]
|
|
|
2
|
CC[C@@H](C(=O)/N=c/1[nH]cn[nH]1)Oc2ccccc2
|
|
|
3
|
Cc1ccn(n1)Cc2nc([nH]n2)N
|
|
|
4
|
CNc1c2c(nccn2)ncn1
|
|
|
5
|
Cc1c(nc2ccccc2n1)c3[nH]c(=O)[nH]n3
|
|
|
6
|
c1nc-2c3nc(on3cnc2n1)[O-]
|
|
|
7
|
CC1NC2C(NCNC2NN1)N
|
|
|
8
|
c1cc2c(nc1)n(nn2)[O+]=C(N)N
|
|
|
9
|
c1cnn(c1)c2cncc(n2)Cl
|
|
|
10
|
|
|
|
11
|
c1cc2c(nc1)[C@@H](O[C@@H]2O)O
|
|
|
12
|
c1nc2c(c(n1)O)nnc(n2)N
|
|
|
13
|
c1c(cn(n1)Cc2nc(on2)C(=O)N)Cl
|
|
|
14
|
c1ccc2c(c1)ncc(n2)/C=C/[C@@H](CO)O
|
|
|
15
|
c1cc2c3c(c1)[nH]cc3[C@@H](OC2=O)NC(=O)N
|
|
|
16
|
COC(=O)C1=Nn2c3ccccc3nc2CC1
|
|
|
17
|
c1cc(cnc1)C(=O)c2ccco2
|
|
|
18
|
c1ccc2c(c1)ncc(n2)C#N
|
|
|
19
|
C[C@@H](c1cc[nH]n1)n2cncn2
|
|
|
20
|
Cc1cnn(c1)Cc2cc(no2)C(=O)[O-]
|
|
|
21
|
c1[nH]c2c(n1)c(ncn2)Sc3c(=O)[nH]c(=O)[nH]n3
|
|
|
22
|
c1nc2c(c(n1)[O-])nsc2C(=O)[O-]
|
|
|
23
|
C1NC2C(C(N1)N)NCNC2N
|
|
|
24
|
c1ccc2c(c1)C(=O)N[C@@]2(c3[nH]ccn3)O
|
|
|
25
|
c1c(c2ncnc(n2n1)[O-])C#N
|
|
|
26
|
c1cc(oc1)c2nc(on2)CO
|
|
|
27
|
Cn1cnc2c1ccnc2C(=O)NCC(=O)[O-]
|
|
|
28
|
CN(CCO)c1cnccn1
|
|
|
29
|
c1ccc2c(c1)c(c[nH]2)Cn3cnnc3
|
|
|
30
|
c1cc(oc1)c2nnn(n2)CC(=O)[O-]
|
|
|
31
|
Cc1cc2[nH]nc(n2n1)c3ccccc3
|
|
|
32
|
C1CC2C(NC1)CC[C@@H](O2)O
|
|
|
33
|
Cn1c2ccccc2c3c1c(=O)cc(o3)CO
|
|
|
34
|
C(c1nnc(o1)N)c2nnc(o2)N
|
|
|
35
|
c1cc(cnc1)Cc2cnc[nH]2
|
|
|
36
|
c1cc(oc1)Cn2cnc(=O)[nH]c2=O
|
|
|
37
|
c1ccc2c(c1)nc(o2)Cn3cnc(n3)C#N
|
|
|
38
|
C[C@@H](c1cccnc1)C(=O)[O-]
|
|
|
39
|
Cc1ccc(cn1)Oc2nc3ccccc3o2
|
|
|
40
|
c1cnn2c1ncc3c2C(=O)OCC3
|
|
|
41
|
c1[nH]nc(n1)C(=O)NC2CC2
|
|
|
42
|
CC1C(OC(N1)CSC2[NH]NCN2)C
|
|
|
43
|
c1c(nn2c1OCCC2)CO
|
|
|
44
|
C1NC2C(C(N1)N)NC(=O)C2
|
|
|
45
|
c1ccc(cc1)c2nc(cs2)c3ccn[nH]3
|
|
|
46
|
COC(=O)N1CNC2C1[NH]NCC2=O
|
|
|
47
|
C=CCc1nc(c2n1cccc2)N3CCOC3=O
|
|
|
48
|
c1c(nc2c(n1)c(ncn2)[O-])[O-]
|
|
|
49
|
c1cc(cnc1)[C@@]2(CCC=C2)O
|
|
|
50
|
c1cc(nn2c1ncc2)Cl
|
|
|
51
|
|
|
|
52
|
COCCn1c(=O)c2c(nn1)scn2
|
|
|
53
|
Cc1cc2n(n1)CCC(=O)N2
|
|
|
54
|
c1nc(c(n1CCO)N)C#N
|
|
|
55
|
c1ccc(cc1)CNc2cnoc2
|
|
|
56
|
c1nc(nn1CC(=O)N)C#N
|
|
|
57
|
CC1NC(C(NN1)C(=O)N)[O-]
|
|
|
58
|
c1c(nc(cn1)Cl)n2cncn2
|
|
|
59
|
c1cnn2c1nc(cc2)Cl
|
|
|
60
|
c1c(cc(nc1C(=O)N)C(=O)N)[O-]
|
|
|
61
|
c1cc2c(nc1)OCC(=O)N2
|
|
|
62
|
c1cc2c(nc1C#N)CCCN2
|
|
|
63
|
C([C@H](c1c(c(c(o1)O)[O-])O)O)O
|
|
|
64
|
Cc1cnn(c1)CC/C(=N/c2[nH]ncn2)/[O-]
|
|
|
65
|
CCSc1nnc(o1)c2ccc[nH]2
|
|
|
66
|
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)N)O)O)O
|
|
|
67
|
c1cc2ccn(c2nc1)CC(=O)[O-]
|
|
|
68
|
c1ccc2c(c1)CCN2c3c(=O)[nH]c(=O)[nH]n3
|
|
|
69
|
CC(=O)C1C2C(NC(N1)C(=O)C)N(CN2)C(=O)C
|
|
|
70
|
Cc1nc2cc([nH]c2s1)C(=O)[O-]
|
|
|
71
|
c1cnn(c1)c2nnn(n2)CC(=O)[O-]
|
|
|
72
|
CC1NCC2C(N1)C(NC(N2)N)[O-]
|
|
|
73
|
c1cnc2c(n1)C(=O)NCN2
|
|
|
74
|
CCCCc1[nH]cc([nH+]1)CO
|
|
|
75
|
C1COCCN1c2nnc(o2)N
|
|
|
76
|
c1c(=O)[nH]c2c(n1)CCCC2
|
|
|
77
|
c1cc(=O)n(nc1[O-])c2[n-]nnn2
|
|
|
78
|
c1nncn1c2[n-]c(nn2)N
|
|
|
79
|
Cc1cc(=O)n2ccccc2n1
|
|
|
80
|
CC(=O)c1ncc(o1)c2ccccn2
|
|
|
81
|
CN(C)C(=O)c1coc2c1nc3ccccc3n2
|
|
|
82
|
Cc1nn(c(=O)c2n1ccn2)CC(=O)OC
|
|
|
83
|
c1nc-2[nH]c(c(nc2n1)N)[O-]
|
|
|
84
|
Cn1cc(cn1)c2cnccn2
|
|
|
85
|
Cc1cc2nc(cc(=O)n2o1)Cl
|
|
|
86
|
Cc1cc(n[nH]1)[N-]S(=O)(=O)c2cccs2
|
|
|
87
|
C1CCc2c([nH]/c(=NC(=O)CCC(=O)[O-])/s2)C1
|
|
|
88
|
c1ccc2c(c1)[nH]c(n2)Cn3cncn3
|
|
|
89
|
c1ccc2c(c1)N=CC=C(S2)c3cccnc3
|
|
|
90
|
c1cc2c(cc1F)c(=O)n(cn2)Cc3[nH]ncn3
|
|
|
91
|
CCn1c(ccn1)SCC(=O)[O-]
|
|
|
92
|
c1cnc2c(n1)c(nnc2[O-])[O-]
|
|
|
93
|
COc1c2c(ncn1)SCC(=O)N2
|
|
|
94
|
CC(=O)[C@@H](C1CCCCC1)O
|
|
|
95
|
CC1CC2CC3CCCNN3C2NN1
|
|
|
96
|
CC(C)[C@@H](C(=O)/N=c/1[nH]cn[nH]1)NC(=O)C
|
|
|
97
|
Cc1c(nn2c(=O)c(nnc2n1)C)[O-]
|
|
|
98
|
c1cnn(c1)c2cc(=O)[nH]c(n2)N
|
|
|
99
|
Cc1cc(nc(n1)OC)Oc2ccc(nn2)[O-]
|
|
|
100
|
Cc1nn2cc(nc2s1)Cl
|
|
|
101
|
c1coc2c1[nH]c(c2)C(=O)[O-]
|
|
|
102
|
Cc1c(nn2c(n1)nnn2)C
|
|
|
103
|
Cc1cc(nn2c1nnc2)O
|
|
|
104
|
C[C@@H]1[C@@H](NC2C(CNCN2)N1)C
|
|
|
105
|
c1cnc(nc1c2nccs2)N
|
|
|
106
|
C1C2C(C(NC(N2)N)N)[NH]N1
|
|
|
107
|
Cc1cc(n2c(n1)ncn2)[O-]
|
|
|
108
|
CCOC(=O)Cc1c([nH]c(=O)nn1)[O-]
|
|
|
109
|
CCOC(=O)Cc1[nH]ncn1
|
|
|
110
|
c1cc2c(nc1)sc(=O)o2
|
|
|
111
|
c1cnc(nc1c2cnccn2)N
|
|
|
112
|
CC1=Nn2c(nnc2N=C(C1)O)N
|
|
|
113
|
C([C@@H](CO)O)N1C(=O)SC(N1)N
|
|
|
114
|
Cc1cn2c(n1)sc(n2)NCC=C
|
|
|
115
|
Cc1nc2c(n1c3ccccc3)nc(s2)C
|
|
|
116
|
CCn1cc(cn1)c2cc[nH]n2
|
|
|
117
|
c1nc([nH]n1)n2c(c(nn2)CO)CO
|
|
|
118
|
c1ccc2c(c1)[nH]c(n2)Cn3c(nnn3)N
|
|
|
119
|
CC1=Nc2c(cccn2)NC(=O)C1
|
|
|
120
|
C=Cc1nc(cs1)C(=O)[O-]
|
|
|
121
|
|
|
|
122
|
Cc1cc(no1)Cn2cnc(n2)C#N
|
|
|
123
|
c1ccc2c(c1)ncn2Cc3nnc(o3)N
|
|
|
124
|
c1ccc(cc1)n2c(=O)c(nc(n2)C(=O)[O-])N
|
|
|
125
|
c1ccn(c(=O)c1)OCC(=O)[O-]
|
|
|
126
|
c1c(=O)nc2n(n1)c(cs2)N
|
|
|
127
|
C1CNC-2NCN3C(C12)NN[NH]3
|
|
|
128
|
c1ccnc(c1)Cc2ccc(=O)[nH]n2
|
|
|
129
|
Cn1cc(cn1)NCc2ccc[nH]2
|
|
|
130
|
c1cc(oc1)c2ccnc(n2)N
|
|
|
131
|
COc1cc(ncn1)N2CCNC(=O)C2
|
|
|
132
|
c1ccc(cc1)C2=CC=CC(C2(O)O)(O)O
|
|
|
133
|
c1cc(c(nc1)c2ccco2)N
|
|
|
134
|
Cc1cc(n(n1)c2ncccn2)C
|
|
|
135
|
Cc1cc(=O)n2c(n1)SCCC2
|
|
|
136
|
c1ncn(n1)Cn2cncn2
|
|
|
137
|
c1c([nH]nn1)SCC(=O)N
|
|
|
138
|
Cc1cc(=O)n2c(n1)CCCCC2
|
|
|
139
|
Cc1cc2cccc(c2o1)n3cnnn3
|
|
|
140
|
Cn1cc(cn1)NCc2ccco2
|
|
|
141
|
c1ccc2c(c1)ncc(n2)n3cnc(n3)C#N
|
|
|
142
|
c1ccnc(c1)NC(=O)Cn2cnnn2
|
|
|
143
|
c1ccc(cc1)NC2=CC(=O)OC2
|
|
|
144
|
c1ccc(cc1)Cn2cnnn2
|
|
|
145
|
Cc1nc(cs1)C/C(=N/c2[nH]ncn2)/[O-]
|
|
|
146
|
Cc1c(nnc(n1)SC)C
|
|
|
147
|
c1ccc(c(c1)C(=O)c2cnoc2)O
|
|
|
148
|
c1ccc(cc1)Cc2ccc(nn2)[O-]
|
|
|
149
|
Cc1[nH]c2c(n1)c(nnn2)N
|
|
|
150
|
c1ccc2c(c1)nc(c(=O)o2)N
|
|
|
151
|
c1ccc2c(c1)nc3c(n2)nc[n-]3
|
|
|
152
|
C([C@@H](CO)O)N1C(=O)[NH+]C(S1)N
|
|
|
153
|
Cc1nc(on1)Cc2c[nH]c3c2cccc3
|
|
|
154
|
c1cocc1c2c(cc3c(n2)CCC3)C(=O)N
|
|
|
155
|
Cc1nnc2n1nc(s2)C
|
|
|
156
|
Cc1cc(=O)n2ccc3c(c2n1)oc(n3)C
|
|
|
157
|
CSC1NCCC(N1)C#N
|
|
|
158
|
c1ccc2c(c1)ncc(n2)Sc3nccs3
|
|
|
159
|
C#Cc1ccc2c(c1)nccn2
|
|
|
160
|
[H]/N=c/n(nc(s1)C(=O)C)c2ccccc2
|
|
|
161
|
CN1[C@@H](c2c(cccn2)C1=O)CC(=O)[O-]
|
|
|
162
|
CCOC=C(c1nnco1)c2nnco2
|
|
|
163
|
Cc1nc(n(n1)c2ncccn2)Cl
|
|
|
164
|
Cc1c(n2ccccc2n1)c3ccn[nH]3
|
|
|
165
|
CNC1NNNN1[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O
|
|
|
166
|
C1C2C(NC(N1)[O-])SNN2
|
|
|
167
|
c1ccc2c(c1)[nH]c3n2ncn3
|
|
|
168
|
c1cc(oc1)CNn2cnnc2
|
|
|
169
|
Cc1nc(no1)c2ncon2
|
|
|
170
|
C[C@@H](c1ccno1)Oc2ccccc2
|
|
|
171
|
C1COCCN1C2C(=O)NC(SN2)N
|
|
|
172
|
c1cc(c(nc1)n2cncn2)N
|
|
|
173
|
Cn1cc(cn1)c2cc(on2)CO
|
|
|
174
|
c1ccc2c(c1)nc(c3n2nnn3)N
|
|
|
175
|
c1ncn(n1)Cc2nc([nH]n2)CC#N
|
|
|
176
|
c1ccc2c(c1)c(cs2)Nc3cccnc3
|
|
|
177
|
c1(nc(nc(n1)N)N)C(=O)[O-]
|
|
|
178
|
Cc1ccc2c(c1)nnc(n2)N
|
|
|
179
|
c1c(nnn1CC(=O)[O-])CO
|
|
|
180
|
c1c[nH]nc1c2nn3cnnc3s2
|
|
|
181
|
Cc1nc2ccccc2c(=O)o1
|
|
|
182
|
CNCCS/C1=NC(=O)CN2CNNN2
|
|
|
183
|
Cc1c2c(c(nn1)[O-])n[nH]n2
|
|
|
184
|
CC1NC(CC(=O)O1)C2CCCCC2
|
|
|
185
|
c1nc(nn1CCC#N)N=N=N
|
|
|
186
|
CCn1cc(cn1)c2ccno2
|
|
|
187
|
C1C2C(NCN1)SC=C(N2)O
|
|
|
188
|
CC1CCCC(N1)C2[N-]NNN2
|
|
|
189
|
c1ccc(cc1)SC/C(=N/c2[nH]ncn2)/[O-]
|
|
|
190
|
c1ccc(cc1)Sc2ccc(o2)CO
|
|
|
191
|
CC1C(N(C2C1C(=O)OC(N2)C)COC)C
|
|
|
192
|
Cc1c(nc2c(n1)non2)[O-]
|
|
|
193
|
CC1=CC(=O)Nc2ccccc2N1
|
|
|
194
|
CC1C(NC2C(N1)C(NNC2N)N)C
|
|
|
195
|
|
|
|
196
|
c1c[nH]nc1C(=O)NC2CC2
|
|
|
197
|
Cc1cc(nc(n1)C)n2cnc(n2)C#N
|
|
|
198
|
Cc1cc(nc(c1C(=O)N)c2cnn(c2)C)C
|
|
|
199
|
c1ccc2c(c1)ncc3n2ncc3
|
|
|
200
|
CCCNC(=O)Cc1nc[nH]n1
|
|
|
201
|
Cc1c2c(n[nH]1)COC(=O)N2
|
|
|
202
|
CN1CNC2C1NNNC2[O-]
|
|
|
203
|
c1ccc2c(c1)nn(n2)CC#N
|
|
|
204
|
COC(=O)c1ncn(n1)CC#N
|
|
|
205
|
Cc1c(sc(n1)C)c2nnc(o2)N
|
|
|
206
|
CCc1ccc(cn1)SC
|
|
|
207
|
Cc1cc(n(n1)C(=O)NC)C
|
|
|
208
|
c1cnn2c1N[C@H](CC2=O)CO
|
|
|
209
|
c1cocc1c2ncc(c(n2)NCCO)F
|
|
|
210
|
c1c(nc(s1)c2nc[nH]n2)C(=O)[O-]
|
|
|
211
|
CC(=O)n1ccc(n1)C(=O)[O-]
|
|
|
212
|
c1cn(c(=O)c(=O)[nH]1)CCC(=O)[O-]
|
|
|
213
|
c1ccc2c(c1)c3c(c(=O)o2)n[nH]n3
|
|
|
214
|
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O)NC(=O)C)O
|
|
|
215
|
CCNC(=O)Cn1ccnc1
|
|
|
216
|
c1ccnc(c1)C(=O)c2ccc[nH]2
|
|
|
217
|
Cc1c(nnc(n1)c2c(non2)N)C
|
|
|
218
|
Cc1nc(no1)Cn2cnc(n2)C(=O)N
|
|
|
219
|
c1cc(cnc1)C2=NCC(=N2)C#N
|
|
|
220
|
C=CCOc1cccnc1N
|
|
|
221
|
COCc1nc(cs1)Cc2nnc(o2)N
|
|
|
222
|
c1ncn(n1)Sn2cncn2
|
|
|
223
|
CN[S@@](=O)NC1CC[NH]C(=O)N1
|
|
|
224
|
c1ccn2cc(nc2c1)Cn3cc(cn3)N
|
|
|
225
|
c1(nnc(nn1)C(=O)[O-])C(=O)[O-]
|
|
|
226
|
Cc1c(nccn1)c2ccn[nH]2
|
|
|
227
|
CCOC(=O)/C=C(C)/Nc1c[nH]nc1
|
|
|
228
|
c1ccc2c(c1)ncc(n2)Oc3cnns3
|
|
|
229
|
C1CCC2C(C1)NC3C(N2)NSN3
|
|
|
230
|
c1ccc2c(c1)nc3n2C(=O)C3
|
|
|
231
|
Cn1ccc(n1)C(=O)n2cccn2
|
|
|
232
|
Cc1c(c2c3nnc(n3cnc2o1)C)C(=O)[O-]
|
|
|
233
|
CN(C)c1nc(=O)n2c(n1)SCC2
|
|
|
234
|
c1ccc(c(c1)C(=O)[O-])[n+]2cc(on2)[O-]
|
|
|
235
|
c1cnc2c(n1)c(cs2)N
|
|
|
236
|
C1Cc2c(nn(c2N)CCC#N)C1
|
|
|
237
|
CSc1nc2ncnn2c(n1)[O-]
|
|
|
238
|
Cc1cc(n[nH]1)[N-]S(=O)(=O)c2ccccc2
|
|
|
239
|
CCNC(=O)n1c(nnn1)N
|
|
|
240
|
c1ncn(n1)[C@@H]2[C@H]([C@@H]([C@@H](O2)CO)O)O
|
|
|
241
|
c1cocc1C(=O)OCc2nc(nc(n2)N)N
|
|
|
242
|
Cc1nc(no1)c2ccccc2
|
|
|
243
|
CS(=O)(=O)c1cnccn1
|
|
|
244
|
C1CCN(CC1)C2NC(=O)C(NS2)N
|
|
|
245
|
c1cocc1c2c3c([nH]cn3)nc(n2)N
|
|
|
246
|
c1cc(c(nc1)c2ccsc2)N
|
|
|
247
|
COC(=O)Cc1cccnn1
|
|
|
248
|
CCOC1NC(C(NN1)F)[O-]
|
|
|
249
|
c1cc2c(cc1c3cc[nH]n3)CCC2
|
|
|
250
|
c1cn2c(=O)cc([nH]c2n1)[O-]
|
|
|
251
|
c1cc2c(c(cs2)N)nc1
|
|
|
252
|
Cn1c(c(cn1)c2nc(no2)C3CC3)N
|
|
|
253
|
Cc1nc(cs1)CSc2nc([nH]n2)N
|
|
|
254
|
c1(c(non1)N)c2nnc(o2)N
|
|
|
255
|
Cc1nn(c(=O)o1)c2cc(ccn2)C(F)(F)F
|
|
|
256
|
c1cnnc(n1)c2nccnn2
|
|
|
257
|
c1cc(c(nc1)n2cccn2)N
|
|
|
258
|
c1ccc(cc1)c2cnccn2
|
|
|
259
|
CC1C2C(NCN1)S[C@@H](CC2)O
|
|
|
260
|
CCCc1nncn1NC(=O)OCC
|
|
|
261
|
C1NC2C(C(N1)[O-])NC(NN2)[O-]
|
|
|
262
|
c1ccc-2c(c1)CCc3n2c(nn3)c4cccnc4
|
|
|
263
|
CC(=O)NCc1ccccn1
|
|
|
264
|
c1ccnc(c1)[S@@](=O)c2cncs2
|
|
|
265
|
c1ccc(cc1)C(=O)c2ccc(=O)oc2
|
|
|
266
|
c1ccc(cc1)NCc2cc[nH]n2
|
|
|
267
|
c1c2c(nc(n1)N)SCC2
|
|
|
268
|
C1CC(OC1)C2NC(=O)[NH]C(=O)S2
|
|
|
269
|
c1c[nH]c2c1ncc(n2)Cl
|
|
|
270
|
Cn1nc(nn1)[C@@H](CNCc2cccs2)O
|
|
|
271
|
c1c(nc2cnnn2c1[O-])[O-]
|
|
|
272
|
c1cc(oc1CSc2[nH]cnn2)C(=O)[O-]
|
|
|
273
|
CCNC(=O)c1csnn1
|
|
|
274
|
c1ccc(cc1)C2=NC(=O)CN2
|
|
|
275
|
c1cc(n2c1c(ncn2)N)Br
|
|
|
276
|
c1cc(oc1)c2csc(n2)CC#N
|
|
|
277
|
Cc1c(n2c(c1C#N)NC(=O)CCC2)C
|
|
|
278
|
Cc1cn2c(nnc2s1)c3cccnc3
|
|
|
279
|
COC1NC2CCCCC2NN1
|
|
|
280
|
c1ccc2c(c1)nnn2C3=[NH+]CCN3
|
|
|
281
|
c1cnn2c1nnc(c2[O-])C#N
|
|
|
282
|
CC[C@@H](C(=O)/N=C/1N=CN=N1)Oc2ccccc2
|
|
|
283
|
CSc1nnc(s1)CSc2[nH]ncn2
|
|
|
284
|
Cc1cc(nc(n1)c2ccn[nH]2)Cl
|
|
|
285
|
c1cc(sc1)C(=O)c2[nH]ccn2
|
|
|
286
|
c1nc([nH]n1)/N=C(/[C@@H]2CCCO2)[O-]
|
|
|
287
|
C([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O
|
|
|
288
|
c1ccc(cc1)[C@@H]2COC(=O)N2
|
|
|
289
|
CC1CCC(O1)C2CCCC(=O)O2
|
|
|
290
|
c1cc(cnc1)COC(=O)n2ccnc2
|
|
|
291
|
c1csc2c1cc([nH]2)C(=O)[O-]
|
|
|
292
|
CC1CC2CC3N(C2NN1)N=CCC3
|
|
|
293
|
|
|
|
294
|
Cc1cc(nc(n1)Sc2ccc(nn2)Cl)C
|
|
|
295
|
c12c(nc(s1)Cl)sc(n2)Cl
|
|
|
296
|
CCc1c(nc(n1C#N)CC)C
|
|
|
297
|
c1ccc2c(c1)C[C@@H](O2)c3nnc(o3)N
|
|
|
298
|
c1cnn(c1)Cc2nnc3n2CCC3
|
|
|
299
|
CCCc1nn2c(nnc2o1)c3ccccc3
|
|
|
300
|
CSc1nc(c(s1)C#N)N
|
|
|
301
|
C1CCc2c(nc(nn2)N)C1
|
|
|
302
|
c1c(cncn1)n2cc(nc2)N
|
|
|
303
|
Cc1cc(nc2c1c(=O)nc3n2ncs3)C
|
|
|
304
|
c1c(=O)nc2n(n1)C(=O)CS2
|
|
|
305
|
Cc1cccc(n1)n2ccnc2
|
|
|
306
|
C1C(C([NH]N1)C(=O)N)[C@@H]2[C@@H](CCO2)O
|
|
|
307
|
C1NC(C2N1CCC(=O)N2)C(=O)N
|
|
|
308
|
CC1=Nc2ccccc2[S@@](=N1)(=O)[O-]
|
|
|
309
|
CCCCCCC1CN[NH]N1
|
|
|
310
|
|
|
|
311
|
c1ccc2c(c1)nn(n2)Cc3ccco3
|
|
|
312
|
c1cnc(cn1)NC2=NCCN2
|
|
|
313
|
c1cc2=CC=CNc2c3c1=CC=CN3
|
|
|
314
|
c1cc(nc2c1NC(=O)C2)F
|
|
|
315
|
CC1=CC(=NC2=NNC(=O)[C@@H]12)C(=O)[O-]
|
|
|
316
|
Cc1c(c(n[nH]1)C)Sc2[nH]ncn2
|
|
|
317
|
CC(=O)Nc1ccc(o1)C(=O)[O-]
|
|
|
318
|
Cc1c2c(nc3ccccc3n2)n(n1)c4nccs4
|
|
|
319
|
c1ccc(cc1)n2ccc(=O)c(n2)c3cc[nH]n3
|
|
|
320
|
Cc1c(oc(n1)SCC(=O)[O-])C
|
|
|
321
|
CC(=O)NCC1CNCCN1
|
|
|
322
|
c1cc(nc(c1)C(=O)N)[C@@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
|
|
|
323
|
c1ccc(cc1)[C@@H]2CNC(=O)N2
|
|
|
324
|
c1cn2c(c1CO)[C@@H](CC2)O
|
|
|
325
|
Cc1cc(=O)c2ccccc2o1
|
|
|
326
|
C1CCC2C(C1)-C3C(CN[NH]3)CCS2
|
|
|
327
|
CC1NC(ON1)C2CCCO2
|
|
|
328
|
CC1CC(ON1)C(=O)C2CCCCC2
|
|
|
329
|
c1ccc(cc1)Sc2ccc(nn2)[O-]
|
|
|
330
|
CNc1c2c(nc(n1)N)non2
|
|
|
331
|
Cc1ccc(cc1)n2cnc(=O)c(n2)C#N
|
|
|
332
|
Cc1cc(n(n1)c2nc(nc(n2)N)C)C
|
|
|
333
|
CNC1CNC2CCCCC2N1
|
|
|
334
|
c1cnn2c1c(=O)n(nc2)CC(=O)[O-]
|
|
|
335
|
Cc1nnc(o1)[C@H]2CCN(C2)C(=O)C
|
|
|
336
|
CSc1cnc2ccccc2n1
|
|
|
337
|
c1ccc(cc1)Sc2ccccn2
|
|
|
338
|
c1ccc2c(c1)-c3c(c[nH]n3)CO2
|
|
|
339
|
c1nnc(s1)NCCC#N
|
|
|
340
|
CC1=C(CCO1)C(=O)NCCO
|
|
|
341
|
c1cc(sc1)C(=O)NCCc2c[nH]c[nH+]2
|
|
|
342
|
Cc1cc(n(n1)c2nc(cs2)C)C
|
|
|
343
|
Cc1cc(n(n1)CCOc2c(non2)N)C
|
|
|
344
|
c1ccc(cc1)n2ncc(n2)c3[n-]nnn3
|
|
|
345
|
Cc1cc(nc(n1)N)Nn2cnnc2
|
|
|
346
|
c1ccc(c(c1)c2nc([nH]n2)CC(=O)[O-])O
|
|
|
347
|
c1cc(cnc1)[C@@H]2NC(CO2)(CO)CO
|
|
|
348
|
Cc1nnn(n1)Cc2nnnn2C
|
|
|
349
|
Cc1c(c(c([nH]1)C)C(=O)OC)c2cc[nH]n2
|
|
|
350
|
c1ccc(cc1)NCn2cncn2
|
|
|
351
|
c1cc(sc1)c2[nH]c(nn2)N
|
|
|
352
|
CCn1c(c(nn1)C(=O)N)N
|
|
|
353
|
c1nc(no1)c2c(non2)N
|
|
|
354
|
Cc1c(c2c(s1)c(=O)[nH]nn2)C(=O)[O-]
|
|
|
355
|
C[C@@H](c1ccn[nH]1)Oc2ccccc2
|
|
|
356
|
Cc1nc(sn1)C2=CCCN(C2)C
|
|
|
357
|
c1ccc(c(c1)C2=NCCN=C(C2)C(=O)[O-])O
|
|
|
358
|
CC1NC(ON1)C2CNCCN2
|
|
|
359
|
c1cnc([nH]1)Cc2[nH]c(cn2)Cc3cnc[nH]3
|
|
|
360
|
Cc1c(c(n(n1)Cc2[n-]nnn2)C)Br
|
|
|
361
|
CC1C(NN2C(NC(C2N1)C(=O)N)C)C
|
|
|
362
|
c1ccc2c(c1)nc(s2)CSc3[nH]ncn3
|
|
|
363
|
Cc1nnc(o1)CNC(=O)C2CCC2
|
|
|
364
|
CCOC1=CC(=O)N(C1)CC#C
|
|
|
365
|
c1ccc(cc1)Oc2[nH]nnn2
|
|
|
366
|
CC1CN(C2C1-C3C(CN[NH]3)CC2)C
|
|
|
367
|
CC1C2C(NC(CN2)CL)ON1
|
|
|
368
|
c1ccc(cc1)CCC(=O)n2cnnc2N
|
|
|
369
|
CCN1CCC2C1NCNC2N
|
|
|
370
|
c1cc(nc2c1CNCC2)Cl
|
|
|
371
|
C1CC(C1)c2nc(no2)CO
|
|
|
372
|
c1c2c(c(s1)C#N)OCCO2
|
|
|
373
|
c1c(sc(n1)Cl)Cn2cc(nn2)CO
|
|
|
374
|
c1ccnc(c1)c2csc(n2)[O-]
|
|
|
375
|
Cc1nc(on1)c2c(non2)N
|
|
|
376
|
CC1NC(ON1)CC2CCCS2
|
|
|
377
|
c1cc(ccc1NC2=CC(=O)N=[NH+]2)F
|
|
|
378
|
CC(=O)c1csc(n1)c2ccno2
|
|
|
379
|
c1nc(c2c(n1)[nH]c(n2)[O-])N
|
|
|
380
|
COc1ccc(nn1)[C@@H](C#N)c2nc3ccccc3s2
|
|
|
381
|
c1cnc(c(n1)C#N)n2ccnc2
|
|
|
382
|
CC(C)n1c(c(cn1)C#N)N
|
|
|
383
|
CCSc1ccc(nn1)N
|
|
|
384
|
CNc1cnnc2c1cccc2
|
|
|
385
|
Cc1cc(n(n1)C2=NCCN2)C
|
|
|
386
|
c1cncc2c1c(cc(=O)o2)[O-]
|
|
|
387
|
C[C@@H](c1ccnc(n1)N)n2cncn2
|
|
|
388
|
CCOC(=O)c1cccnn1
|
|
|
389
|
c1ccc2c(c1)c(=O)sc(n2)N
|
|
|
390
|
c1cc(=O)n(nc1n2cncn2)CC(=O)N
|
|
|
391
|
c1ccc(cc1)OCc2nc([nH]n2)N
|
|
|
392
|
CCc1c(nccn1)SC
|
|
|
393
|
c1cc(oc1)CNc2[n-]nnn2
|
|
|
394
|
c1ccc(cc1)[C@H]2C(=O)NOC2=O
|
|
|
395
|
c1ccc(cc1)CCn2cnnn2
|
|
|
396
|
Cc1cc(=O)c2c(o1)-c3ccccc3CC2
|
|
|
397
|
C[C@@H](Nc1nccs1)n2cncn2
|
|
|
398
|
c1cnoc1NC(=O)N2CCOCC2
|
|
|
399
|
Cc1ccc(nc1)n2cnnn2
|
|
|
400
|
c1cc2c(cc1F)N=C3[C@H](N2)C(=O)C3=O
|
|
|
401
|
Cc1c(nc([nH]1)C=C)C(=O)C
|
|
|
402
|
Cc1c(c(on1)C)S(=O)(=O)N
|
|
|
403
|
c1ccc(cc1)OCCn2ccnc2
|
|
|
404
|
c1ccc2c(c1)C(=O)OCC(=O)N2
|
|
|
405
|
Cc1cc(no1)Cn2c(=O)oc(n2)c3ccco3
|
|
|
406
|
C1c2c([nH]c(=O)[nH]c2=O)C(=O)O1
|
|
|
407
|
Cc1c(=O)n2c(nn1)sc(n2)C
|
|
|
408
|
c1cc(ncc1C#N)Sc2nnc(o2)C3CC3
|
|
|
409
|
C1CSC2N1CC(N2)CN3CNC(N3)C#N
|
|
|
410
|
Cc1cc(n(n1)C(=O)c2cc(on2)C)C
|
|
|
411
|
Cc1cc(nc(n1)n2c(cc(n2)c3ccco3)N)C
|
|
|
412
|
c1cc(c(nc1)Sc2[nH]ncn2)C(=O)[O-]
|
|
|
413
|
Cc1c2c(ccnc2c3c(n1)non3)[O-]
|
|
|
414
|
c1cc2c(nc1)[C@H](C(=O)O2)C#N
|
|
|
415
|
Cn1cnn2c1nc(c2)c3ccccc3
|
|
|
416
|
C=CCNC(=O)c1ccco1
|
|
|
417
|
c1cc(oc(=O)c1)c2cccnc2
|
|
|
418
|
Cc1nnc(o1)COC(=O)c2c(nccn2)N
|
|
|
419
|
CC(=O)NC1CCCN2C1NNN2
|
|
|
420
|
C1CCC(CC1)S(=O)(=O)NCCN2CCNC2
|
|
|
421
|
Cn1c(nc(n1)Br)n2ccnc2
|
|
|
422
|
Cn1c2c(c(ncn2)[O-])nn1
|
|
|
423
|
c1ccc(cc1)Sc2cnns2
|
|
|
424
|
Cc1c(nn(n1)c2ccccc2)c3nnc(o3)[O-]
|
|
|
425
|
CN(C)c1nnc(o1)CC#N
|
|
|
426
|
c1ccc(cc1)c2cnc3c(n2)non3
|
|
|
427
|
c1cc(cnc1)C2=C[C@](C[C@H]([C@@H]2O)O)(C(=O)[O-])O
|
|
|
428
|
C1CCC2C(C1)[C@@H]3C[C@]2(C=C3)CO
|
|
|
429
|
c1ccn2c(c1)nn(c2=O)CC#N
|
|
|
430
|
Cc1c(oc(n1)C)c2ccnc(n2)N
|
|
|
431
|
c1cc2c(nc1)nc(s2)Cl
|
|
|
432
|
c1ccc(cc1)N2C(=CC2=O)O
|
|
|
433
|
c1cnn(c1)CC(F)(F)F
|
|
|
434
|
C[C@@H]1C(=NC(=NC1=O)c2ccccc2)C(=O)[O-]
|
|
|
435
|
CCC1NN2C(=O)NC(NC2S1)SC
|
|
|
436
|
c1ccc2c(c1)c(co2)c3c([nH]c(=O)[nH]c3=O)[O-]
|
|
|
437
|
c1cc2c(nc1)NC(=O)CO2
|
|
|
438
|
Cc1cnc(c(n1)Cl)C#N
|
|
|
439
|
c1ccc(cc1)c2cn3c(n2)scn3
|
|
|
440
|
C1CCC(CC1)[C@@H]2CC(=O)OC2
|
|
|
441
|
CC1=N[C@H](C(=O)C1)c2ccccc2
|
|
|
442
|
C1/C(=CC(=O)[O-])/[C@@](OC1=O)(CCC(=O)[O-])O
|
|
|
443
|
Cc1cn2c(n1)-c3ccccc3C2
|
|
|
444
|
Cn1c(=O)n2cnc(c2nn1)C#N
|
|
|
445
|
CO[C@@H]1C=C[C@@H]([C@@H](O1)CO)O
|
|
|
446
|
C1NC2C(S1)C(=O)[NH]C(N2)N
|
|
|
447
|
c1c2c([nH]c1C(=O)[O-])nco2
|
|
|
448
|
CC(=O)Nn1cnc2c1cccc2
|
|
|
449
|
c1ncn(n1)NCNn2cncn2
|
|
|
450
|
Cc1c(cn(n1)C)n2cnnn2
|
|
|
451
|
CNC(=O)N[C@@H]1[C@H]([C@@H]([C@@H](O1)CO)O)O
|
|
|
452
|
c1nc2n(n1)C(=O)[C@@H](S2)CCO
|
|
|
453
|
CC[C@@](C)(c1nnn(n1)C)O
|
|
|
454
|
c1c[nH]nc1C(=O)Nc2nccs2
|
|
|
455
|
COc1c2c(ncn1)SCC(=N2)N
|
|
|
456
|
C(C[C@@H]([C@@H](CO)O)O)CO
|
|
|
457
|
CCOC(=O)c1nc(on1)C
|
|
|
458
|
c1ccc(cc1)c2ncc(o2)c3ncco3
|
|
|
459
|
Cc1cc(no1)n2c(c[nH]c2=O)C
|
|
|
460
|
c1cc(sc1)C(=O)/N=c/2[n-][nH]nn2
|
|
|
461
|
C1CCC2C(C1)CC[C@@H]3[C@@H]2NC3=O
|
|
|
462
|
C1C(=O)CC2NN[NH]N2C1N
|
|
|
463
|
c1ccc2c(c1)c(=O)n(nn2)Cn3cnc(n3)C#N
|
|
|
464
|
c1cc(oc1)c2nnc3n2nc(cc3)Cl
|
|
|
465
|
C(#N)c1c([nH]c(n1)N)C(=O)N
|
|
|
466
|
Cc1nc(cs1)c2nc(nc(n2)OC)N
|
|
|
467
|
c1ccc(cc1)Cn2cncn2
|
|
|
468
|
Cc1nc2c(ncnc2o1)N
|
|
|
469
|
C[C@@H]1[C@@H]2CNC(=[NH+][C@@H]2NC(=O)N1)O
|
|
|
470
|
c1csc2c1c(=O)oc(=O)[nH]2
|
|
|
471
|
c1cc(ncc1C#N)Sc2nccs2
|
|
|
472
|
CCOC(=O)c1[nH]nc(n1)N
|
|
|
473
|
C1CCC(CC1)[C@@H]2CCC(=O)N2
|
|
|
474
|
CC1=NN(C(=O)C1)c2ccccc2
|
|
|
475
|
c1ccc(cc1)C2=NCC(=O)O2
|
|
|
476
|
c1cc2c(c3c1non3)nns2
|
|
|
477
|
c1cocc1/C=C/2C(=NC(=O)N2)[O-]
|
|
|
478
|
CC1=Nc2c(ncn2N=C(C1)C)C#N
|
|
|
479
|
Cc1c(=O)n2c(nn1)SCC(=N2)N
|
|
|
480
|
Cc1ccnc(n1)n2cccc2
|
|
|
481
|
Cc1cc2ncc(cn2n1)C#N
|
|
|
482
|
CC(=O)c1ccc(o1)C(=O)C
|
|
|
483
|
c1csc2c1n3c(c(cn3)C(=O)[O-])nc2Cl
|
|
|
484
|
c1ccc2c(c1)-c3c(sc(n3)N)CS2
|
|
|
485
|
Cc1cc2c3nnnn3cnc2s1
|
|
|
486
|
c1cnn(c1)c2cncc(n2)N3CCCC3
|
|
|
487
|
Cc1cc(nc(n1)n2c(=O)ccc(n2)[O-])C
|
|
|
488
|
CC(C)c1nc([nH]n1)CC#N
|
|
|
489
|
C1=CC2=NNC(=O)[C@@H]2C=C1C(=O)[O-]
|
|
|
490
|
c1ccc(cc1)c2nc(on2)SCC(=O)[O-]
|
|
|
491
|
c1ccc2c(c1)nc3c(noc3n2)[O-]
|
|
|
492
|
Cc1nc(on1)C2CN(C2)C(=O)C
|
|
|
493
|
Cc1cc2ncn3c4ccccc4nc3n2n1
|
|
|
494
|
C1CC2C(NC1)SCCC2=O
|
|
|
495
|
CCOC(=O)c1c2nc([nH]n2cn1)C(=O)C
|
|
|
496
|
CC1CCC2C(N1)C(=O)NC[NH]2
|
|
|
497
|
c1c([nH]cn1)c2nc(cs2)C(=O)[O-]
|
|
|
498
|
Cc1nc2c(s1)ccs2
|
|
|
499
|
c1ccc(cc1)[C@H]2[C@H](C(=O)N2)O
|
|
|
500
|
c1c(c2nc(=O)[nH]c(=O)n2[nH]1)Br
|
|
|
501
|
c1ccc(cc1)n2c(=O)cccn2
|
|
|
502
|
c1c(non1)c2c(non2)N
|
|
|
503
|
Cc1nc-2c(s1)CCc3c2cccc3
|
|
|
504
|
Cc1nc(no1)Cn2cccc(c2=O)C(F)(F)F
|
|
|
505
|
CCNc1nn2c(=O)cc(nc2s1)C
|
|
|
506
|
c1ccc(cc1)c2nnn(n2)Cc3c(snn3)Cl
|
|
|
507
|
Cc1nc(nc(n1)N)c2ccccc2
|
|
|
508
|
c1ccc2c(c1)NCCC(=N2)c3ccco3
|
|
|
509
|
c1ccc2c(c1)-c3cccnc3C2=O
|
|
|
510
|
Cc1cc2n(n1)C(=O)CC(=O)C2
|
|
|
511
|
Cc1nc(c2cccn2n1)Cl
|
|
|
512
|
C=C=CCC(=O)N1CCCC1
|
|
|
513
|
Cc1nc([nH]n1)c2c[nH]nc2N
|
|
|
514
|
Cc1cc(no1)CSc2ccccn2
|
|
|
515
|
COc1ccc2nnnn2n1
|
|
|
516
|
c1ccn2c(c1)nc3c2C(=O)CC3
|
|
|
517
|
Cc1ccc(cc1)SCc2nc([nH]n2)N
|
|
|
518
|
Cn1c2c([nH]c1=O)nncn2
|
|
|
519
|
CN(CC(=O)[O-])c1ncc2c(n1)C=CCC2
|
|
|
520
|
Cc1cc(n2c(n1)nnn2)[O-]
|
|
|
521
|
c1cc2c(cc1F)c3c(cn2)nco3
|
|
|
522
|
Cc1[nH]cc(n1)c2ccccc2
|
|
|
523
|
c1(=O)[nH]c(=O)n2c(n1)sc(n2)S(=O)(=O)N
|
|
|
524
|
Cc1cc2nc(nc(n2n1)N)N
|
|
|
525
|
c1ccc-2c(c1)CCc3c2n[nH]c3
|
|
|
526
|
c1ccc(c(c1)OCc2c[nH]cn2)Cl
|
|
|
527
|
CCOC(=O)COCCC=C
|
|
|
528
|
CC1CC(=O)CC(O1)C(=O)[O-]
|
|
|
529
|
c1cc(oc1Cc2c(=O)[nH]cnc2[O-])C(=O)[O-]
|
|
|
530
|
CSc1c-2c(cs1)CCc3c2n[nH]c3
|
|
|
531
|
CC1=Cn2c3ccccc3nc2CO1
|
|
|
532
|
c1ccc(cc1)Sc2c[nH]cn2
|
|
|
533
|
Cc1c2c(ccc(n2)NC(=O)C)n(n1)C
|
|
|
534
|
c1cc2cc(sc2nc1)CO
|
|
|
535
|
|
|
|
536
|
CSc1nccc(n1)Sc2cn[nH]n2
|
|
|
537
|
c1cc(oc1C(=O)n2cnnc2N)Br
|
|
|
538
|
c1cnn(c1)Cn2cc(cn2)N
|
|
|
539
|
C[C@@H]1CCC2C(C(=O)[NH]C(N2)N)N1
|
|
|
540
|
COc1cc(=O)nc(o1)c2ccco2
|
|
|
541
|
c1c[nH]nc1c2nccs2
|
|
|
542
|
CN1CCOc2c1cnn(c2=O)CCO
|
|
|
543
|
CCCN1CC(=C(C1=O)C#N)[O-]
|
|
|
544
|
Cc1csc(n1)c2cn[nH]c2N
|
|
|
545
|
CC(C)(C)OC(=O)N[C@@H]1C[C@@H](C=C1)O
|
|
|
546
|
c1ccc(cc1)C(=O)C(O)O
|
|
|
547
|
CNc1nc(ns1)c2cccs2
|
|
|
548
|
Cn1cccc1c2csc(n2)c3ccco3
|
|
|
549
|
c1c(=O)cc(n2c1CCC2)O
|
|
|
550
|
C1CCC(CC1)(O)O[S@@](=O)O
|
|
|
551
|
Cc1nc(on1)CNC(=O)C
|
|
|
552
|
CO/C(=N/c1nncs1)/[O-]
|
|
|
553
|
c1ccn(c1)c2ccnc(n2)c3cccnc3
|
|
|
554
|
c1cnc([nH]1)SCc2c[nH]c(=O)[nH]c2=O
|
|
|
555
|
C1COCCN1c2c(n[nH]n2)C(=O)N
|
|
|
556
|
CCNC(=O)Oc1c2ccccc2on1
|
|
|
557
|
CC(=O)Oc1c(c(c([nH]1)C(=O)OC)O)O
|
|
|
558
|
c1cc(oc1)c2cc(no2)CO
|
|
|
559
|
c1ccc2c(c1)C[C@H]([C@@H]2O)O
|
|
|
560
|
COC(=O)c1cc(=O)n2c(s1)ncn2
|
|
|
561
|
c1cc(nnc1n2cncn2)[O-]
|
|
|
562
|
CCC1NC(NO1)CSC2[NH]NCN2
|
|
|
563
|
Cc1nnc(o1)CSc2ccccn2
|
|
|
564
|
Cc1cnc(o1)Cn2cccn2
|
|
|
565
|
Cc1cc-2c(s1)CCCCc3n2nnn3
|
|
|
566
|
Cc1c2c(c(no2)c3ccccc3)nc(n1)C
|
|
|
567
|
C#Cc1cc2ccccc2nc1
|
|
|
568
|
Cc1c(snn1)c2nnc(o2)C3CCCCC3
|
|
|
569
|
c1ccc2c(c1)CN3CCCC3=[NH+]2
|
|
|
570
|
c1cc(nn2c1nnn2)n3cnc(n3)C#N
|
|
|
571
|