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Virtual screening for IDP 3UZR - surface: 3
(*) Hover the mouse over the Substance number to see a preview of the ZINC link.
Rank |
SMILES |
Substance |
|---|---|---|
|
1
|
c1cc(sc1)c2[nH]ccn2
|
|
|
2
|
c1cc(oc1)C(=O)Nc2nc[nH]n2
|
|
|
3
|
c1cc2c(cc1c3cc[nH]n3)CCC2
|
|
|
4
|
c1ccc(cc1)Sc2[nH]ncn2
|
|
|
5
|
CCOC(=O)Cc1[nH]ncn1
|
|
|
6
|
c1csc2c1n3cn[nH]c(=O)c3c2
|
|
|
7
|
c1cc2c(cc1N)c3c(o2)CCC3
|
|
|
8
|
Cc1ccc2c(c1)nnc(n2)N
|
|
|
9
|
CC(=O)OC/C=C/c1cccnc1
|
|
|
10
|
Cc1ccc(cc1)n2ccnc2
|
|
|
11
|
c1ccc2c(c1)nc3n2C(=O)C3
|
|
|
12
|
Cc1cn(cn1)c2cccnc2
|
|
|
13
|
c1cnnc2c1c(c(s2)C(=O)N)N
|
|
|
14
|
c1cc([nH]c1)c2[nH]c(=O)on2
|
|
|
15
|
C#Cc1cc2ccccc2nc1
|
|
|
16
|
CC(=O)c1ccc-2c(c1)-c3c2cccc3
|
|
|
17
|
c1ccc2c(c1)C[NH2+]C2=C(C#N)C#N
|
|
|
18
|
c12c(non1)N=C3C(=Nc4c(non4)N3)N2
|
|
|
19
|
CC1(Cc2c([nH]c3c2c(ncn3)N)CO1)C
|
|
|
20
|
CCn1cc(cn1)c2ccno2
|
|
|
21
|
C1NC(C2N1CCC(=O)N2)C(=O)N
|
|
|
22
|
c1cc(cnc1)N2CC[C@H]3C[NH2+][C@H]3C2
|
|
|
23
|
|
|
|
24
|
c1ccn2c(c1)nc3c2C(=O)CC3
|
|
|
25
|
c1cc2c(cc1O)occ(c2=O)c3cnc[nH]3
|
|
|
26
|
c1ccc(cc1)c2cnccn2
|
|
|
27
|
c1ccc(cc1)C2=NCCNC(=O)C2
|
|
|
28
|
Cc1c-2c(oc1C(=O)[O-])CCc3c2[nH]nc3
|
|
|
29
|
Cc1c(c2ccccc2o1)C#N
|
|
|
30
|
c1c(cnc2c1CCCC2)C#N
|
|
|
31
|
c1ccc-2c(c1)Cc3c2nncc3
|
|
|
32
|
c1ccc-2c(c1)Cc3c2cccc3
|
|
|
33
|
C#CCn1cnc2c1cccc2
|
|
|
34
|
c1cn(cn1)C(=O)OCC#N
|
|
|
35
|
Cc1cc(=O)oc-2c1C(=O)c3c2cccc3
|
|
|
36
|
c1ccc2c(c1)c3c(cn2)c(n[nH]3)N
|
|
|
37
|
c1cnccc1c2cnc3cc(nn3c2)O
|
|
|
38
|
c1ccc2c(c1)nnn2c3cnns3
|
|
|
39
|
c1ccc(cc1)c2cncnc2
|
|
|
40
|
c1ccc-2c(c1)NCc3n2ccc3
|
|
|
41
|
CCOC(=O)C1CC(=O)SS1
|
|
|
42
|
c1cc(oc1)/C=C/2CCC(=O)O2
|
|
|
43
|
C1CC2C3C(C(NNN3)[O-])SC2NC1
|
|
|
44
|
CCOC(=O)N1CCNC(=O)C1
|
|
|
45
|
c1ccc2c(c1)c3c([nH]2)CCC3
|
|
|
46
|
c1ccc2c(c1)[N-]C3=NC(=O)C(=O)N23
|
|
|
47
|
Cn1cccc1CNc2[n-]nnn2
|
|
|
48
|
c1ccc2c(c1)c-3nncc3co2
|
|
|
49
|
C1CCC(CC1)CC2CCC[NH]2
|
|
|
50
|
c1cc([nH]c1)C(=O)c2ccco2
|
|
|
51
|
C1CCC2C(C1)C3C([NH]2)NCNN3
|
|
|
52
|
Cc1cc(=O)oc2c1sc3c2cccc3
|
|
|
53
|
COc1ccc-2c(c1)CCc3c2onc3
|
|
|
54
|
c1ccc(cc1)c2cncs2
|
|
|
55
|
c1ccc-2c(c1)CCc3c2nns3
|
|
|
56
|
c1ccc(cc1)Nn2cncn2
|
|
|
57
|
c1cc(cc(c1)N)c2cocn2
|
|
|
58
|
c1ccc2c(c1)Nc3c(sc(=O)[nH]3)C=N2
|
|
|
59
|
c1ccc(cc1)/C=C/c2[nH]ccn2
|
|
|
60
|
c1ccc2c(c1)c(=O)n3n2C[C@@H](C3)O
|
|
|
61
|
c1ccc(cc1)c2cccnn2
|
|
|
62
|
C1CCC2C(C1)CO[C@@H](N2)C3CCC[NH]3
|
|
|
63
|
CC(=O)OCc1c2n(nn1)CCC2
|
|
|
64
|
c1ccc(cc1)c2ccc(=O)on2
|
|
|
65
|
c1cc(oc1)/C=c/2c(=O)n3cnnc3s2
|
|
|
66
|
c1ccc2c(c1)nc3n2C=CC3
|
|
|
67
|
c1ccc(c(c1)c2nnco2)O
|
|
|
68
|
c1ccc-2c(c1)-c3c2cc(cc3)N
|
|
|
69
|
c1ccc(cc1)n2cnc(n2)[O-]
|
|
|
70
|
c1c2cc(nc(c2c(nc1O)O)O)O
|
|
|
71
|
c1cc2c(cc1n3cnnn3)nc[nH]2
|
|
|
72
|
c1ccc-2c(c1)CCc3c2cn[nH]3
|
|
|
73
|
c1cnccc1c2cc3n(n2)CCNC3=O
|
|
|
74
|
C=CCc1cc2nccn2cn1
|
|
|
75
|
COC(=O)c1ccc(o1)C#N
|
|
|
76
|
c1cc2c(cc1C#N)CCCC=C2
|
|
|
77
|
Cn1cc(cn1)c2cnccn2
|
|
|
78
|
Cc1csc(n1)c2cn[nH]c2N
|
|
|
79
|
Cn1c(=O)n(oc1=O)c2ccccc2
|
|
|
80
|
Cc1ccc(cc1)c2ccc[nH]2
|
|
|
81
|
CCCCOC1=N[C@@H]2[C@@H](CNC2=O)CO1
|
|
|
82
|
c1cc2c(cc(=O)oc2cc1O)N
|
|
|
83
|
c1ccc2c(c1)cc([nH]2)c3nnco3
|
|
|
84
|
c1c2cc(oc2ncc1F)CO
|
|
|
85
|
c1ccc2c(c1)nn(n2)C3=CC(=O)N=[NH+]3
|
|
|
86
|
CC(=O)c1ccc(s1)C#N
|
|
|
87
|
c1ccc2c(c1)NCCC(=O)N2
|
|
|
88
|
c1ccc(cc1)C2=CCC(=O)O2
|
|
|
89
|
CC(=O)c1cc2c(cco2)nc1
|
|
|
90
|
c1ccc2c(c1)c(c[nH]2)Cn3cnnc3
|
|
|
91
|
CC(=O)Nc1cc2c(oc1=O)CCC2=O
|
|
|
92
|
c1cc(c(nc1)c2ccco2)N
|
|
|
93
|
c1cc(sc1)C(=O)c2[nH]ccn2
|
|
|
94
|
C1CC(C(CC1O)C2=NCCC2)O
|
|
|
95
|
Cc1ccc(cc1)n2cnnc2
|
|
|
96
|
COC(=O)/C=c/c(=O)[nH]c(=C)s1
|
|
|
97
|
c1cc(oc(=O)c1)c2cccnc2
|
|
|
98
|
c1coc2c1C(=O)[C@@H]3CCC(=O)N3C2
|
|
|
99
|
Cc1c(nc2ccccc2n1)c3[nH]c(=O)[nH]n3
|
|
|
100
|
c1cc(ccc1C2=CCO2)F
|
|
|
101
|
|
|
|
102
|
c1c(cncn1)n2cc(nc2)N
|
|
|
103
|
Cc1ccc(cc1)n2cccn2
|
|
|
104
|
c1c[nH]nc1c2nn3cnnc3s2
|
|
|
105
|
c1ccc2c(c1)c3c(c(no3)N)c(=O)[nH]2
|
|
|
106
|
COc1ccc2c(c1)C[C@@H]2O
|
|
|
107
|
C1CC([NH]C1)C(=O)OCC#N
|
|
|
108
|
CCCN1CCC(C1)C(=O)C
|
|
|
109
|
C1=CC=CC(C=C1)NC(=O)N
|
|
|
110
|
Cc1ccc(cc1)n2cccc2
|
|
|
111
|
c1cc([nH]c1)c2[nH][nH]c(=O)n2
|
|
|
112
|
c1ccc2ccc(=O)ccc2c1
|
|
|
113
|
c1ccc2c(c1)nnn2c3ccco3
|
|
|
114
|
CNc1ccc(cc1F)C#N
|
|
|
115
|
c1cc(sc1)c2cc(=O)ss2
|
|
|
116
|
c1c2c(cc3c1OCO3)-c4c(c(=O)c4=O)CC2
|
|
|
117
|
Cc1c(cccc1Cl)C#N
|
|
|
118
|
C=CCOc1cccnc1N
|
|
|
119
|
C[C@@H]1CNC(=O)C2=C1N=C(C2)c3ccncc3
|
|
|
120
|
Cc1ccc(cc1)c2cnco2
|
|
|
121
|
c1cc(cnc1)CCc2c[nH+]c[nH]2
|
|
|
122
|
c1ccc(cc1)Nc2[nH]ncn2
|
|
|
123
|
C1CCC2C(C1)-C3CSCC3C2=O
|
|
|
124
|
c1ccc2c(c1)ncc(n2)C#N
|
|
|
125
|
c1cc2c(cc1c3cc[nH]n3)CCO2
|
|
|
126
|
c1ccc2c(c1)c3c([nH]2)cccc3O
|
|
|
127
|
c1c([nH]cn1)c2nc(cs2)C(=O)[O-]
|
|
|
128
|
C1CCC2C(C1)C(NO2)CC3[N-]NNN3
|
|
|
129
|
COC(=O)N1CNC2C1[NH]NCC2=O
|
|
|
130
|
CC(=O)c1ccc(o1)C(=O)C
|
|
|
131
|
c1cnccc1c2cc3c([nH]2)CNC3=O
|
|
|
132
|
Cc1cc2ncc(cn2n1)C#N
|
|
|
133
|
C[C@@H]1C=C[C@@H]2[C@@]1(Oc3c2cccc3)C
|
|
|
134
|
c1ccc2c(c1)NC(=O)CCO2
|
|
|
135
|
c1cc(nn2c1nnn2)n3ccnc3
|
|
|
136
|
c1cccc(c1)CC/C2=CC(=O)[O-]
|
|
|
137
|
c1ccc2c(c1)ccc3c2c4c(o3)cno4
|
|
|
138
|
c1ccc(cc1)C2=CC(=O)OC2
|
|
|
139
|
c1ccc2=c3ccccc3=c2c1
|
|
|
140
|
c1ccc2c(c1)C3=NCCCN3C2=O
|
|
|
141
|
c1ccc2c(c1)-n3ccnc3CO2
|
|
|
142
|
Cc1ccc(cc1)c2cnon2
|
|
|
143
|
C[C@@]12CCC(=O)N1c3ccccc3N2
|
|
|
144
|
c1ccc2c(c1)[C@@H]3c4c(cccc4O2)C(=O)O3
|
|
|
145
|
Cc1cc(co1)C(=O)n2ccnc2
|
|
|
146
|
C/C(=C/1CCOC1=O)/NC(=O)C
|
|
|
147
|
c1ccc2c(c1)[nH]c3n2ncn3
|
|
|
148
|
C1CN(CCN1)C(=O)CC#N
|
|
|
149
|
c1cc([nH]c1)/C=C/c2cccs2
|
|
|
150
|
Cc1nnc(o1)c2ccc(c(c2)N)O
|
|
|
151
|
CC(=O)N1CN(C=C1)C(=O)C
|
|
|
152
|
CCOC(=O)C1=NCc2c1cccc2
|
|
|
153
|
c1c2c(c(s1)C#N)OCCO2
|
|
|
154
|
c1ccc2c(c1)[nH]c(n2)c3c(non3)N
|
|
|
155
|
CCOC1=N[C@@H]2CCCC[C@@H]2N1
|
|
|
156
|
CC1(c2cccnc2NC1=O)C
|
|
|
157
|
CC1(Nc2ccccc2-c3n1nnn3)C
|
|
|
158
|
c1cc2=CC=CNc2c3c1=CC=CN3
|
|
|
159
|
c1ccc2c(c1)c3c(=O)[nH]ncn3n2
|
|
|
160
|
c1ccc(cc1)n2c3c(ccc(=O)o3)cn2
|
|
|
161
|
c1nc(c2n1CC(=O)NC2)C(=O)N
|
|
|
162
|
C1CC(NNC1)/C=C/C2CCCO2
|
|
|
163
|
c1ccc(cc1)Nc2nnns2
|
|
|
164
|
Cc1cc(oc1)c2ccccc2
|
|
|
165
|
c1cc(ccc1c2ncc(cn2)O)O
|
|
|
166
|
CC(=O)Oc1coc2c1cccc2
|
|
|
167
|
c1ccnc(c1)Cc2ccc(=O)[nH]n2
|
|
|
168
|
c1ccc(cc1)c2cc3cnsc3o2
|
|
|
169
|
CC1NC(ON1)C2CNCCN2
|
|
|
170
|
c1[nH]c(=O)c2c(n1)CCN(C2)[C@@H]3CCOC3=O
|
|
|
171
|
c1ccc(cc1)Cc2ccn[nH]2
|
|
|
172
|
c1cc2c(cc1c3nccs3)CC=C2
|
|
|
173
|
c1c(nc(s1)c2nc[nH]n2)C(=O)[O-]
|
|
|
174
|
c1ccc2c(c1)n3cnnc3s2
|
|
|
175
|
c1cc2ccn(c2nc1)CC(=O)[O-]
|
|
|
176
|
Cc1cc2n(c1)-c3ccccc3C2=O
|
|
|
177
|
c1ccc(cc1)C(=O)c2c(non2)N
|
|
|
178
|
c1nc(nc2n1c3c(n2)CCC3)N
|
|
|
179
|
CC(=O)NCCc1c[nH+]c[nH]1
|
|
|
180
|
CCOC(=O)N1CCC(=O)C1
|
|
|
181
|
c1ccc(cc1)C2=NCC(=O)O2
|
|
|
182
|
c1ccc2c(c1)nnn2C3=CCCO3
|
|
|
183
|
c1nc([nH]n1)OC23CC4CC(C2)CC(C4)C3
|
|
|
184
|
c1ccc(cc1)CNc2ncco2
|
|
|
185
|
c1ccc2c(c1)CN3CCCC3=[NH+]2
|
|
|
186
|
c1cc(oc1)c2cc(n[nH]2)O
|
|
|
187
|
C[C@@]12CCC(=O)N1c3ccccc3O2
|
|
|
188
|
CC1=CC(=O)N[C@@H](C1)c2ccccc2
|
|
|
189
|
CN1Cc2ccccc2NC1=O
|
|
|
190
|
c1ccc2c(c1)[nH]c(n2)c3ccc[nH]3
|
|
|
191
|
C1C2CONC2CC3C1OCO3
|
|
|
192
|
CC1CCC(O1)C2CCCC(=O)O2
|
|
|
193
|
[H]/N=c/n2c(c(s1)c3ccccc3)NCC2
|
|
|
194
|
c1cnoc1c2ccsc2
|
|
|
195
|
c1ccc(cc1)c2nc3[nH]ncn3n2
|
|
|
196
|
c1ccc2c(c1)c3c(o2)CNCC3
|
|
|
197
|
c1ccc(cc1)N2CCC(=O)C2
|
|
|
198
|
c1ccc(cc1)Nc2cn[nH]n2
|
|
|
199
|
c1ccc2c(c1)-c3c(c[nH]n3)CO2
|
|
|
200
|
c1ccc(cc1)N2CCNC2=O
|
|
|
201
|
Cc1c(cno1)c2csc(n2)C
|
|
|
202
|
c1cc(nnc1n2ccnc2)[O-]
|
|
|
203
|
C=CCOc1ccc(cc1)O
|
|
|
204
|
c1ccc2c(c1)nc(o2)c3ccco3
|
|
|
205
|
C(Oc1c(non1)N)Oc2c(non2)N
|
|
|
206
|
c1ccc(cc1)OCc2nnco2
|
|
|
207
|
c1ccc(cc1)C2=NC(=O)CN2
|
|
|
208
|
CC1=C(Cc2c(c(=O)c2=O)C1)C
|
|
|
209
|
CC(=O)c1cc2cc[nH]c2nc1
|
|
|
210
|
c1ccc(c(c1)C(=O)[O-])S[C@@H]2CCC(=O)N2
|
|
|
211
|
CCOC(=O)N1CC2CCOC2C1
|
|
|
212
|
Cc1cc2n(c3ccccc3n2c1)C
|
|
|
213
|
c1ccc-2c(c1)Cn3c2nnn3
|
|
|
214
|
|
|
|
215
|
c1csc(n1)C(=O)CC#N
|
|
|
216
|
c1ccc(cc1)CNc2cnoc2
|
|
|
217
|
c1ccc(cc1)NCC(=O)[O-]
|
|
|
218
|
c1ccc2c(c1)n3c(s2)nnn3
|
|
|
219
|
Cc1nc-2n(n1)Cc3c2cccc3
|
|
|
220
|
C1CCc2c(c3n(n2)CCNC3=O)C1
|
|
|
221
|
Cc1ccc2c(c1)SCC2
|
|
|
222
|
CC1CCC2C(N1)C(=O)NC[NH]2
|
|
|
223
|
|
|
|
224
|
c1ccc2c(c1)C(=O)OCCO2
|
|
|
225
|
Cc1c2c(on1)CCOC(=O)N2
|
|
|
226
|
c1cc(c(nc1)n2cccn2)N
|
|
|
227
|
COC(=O)c1cc2cc(oc2[nH]1)C#N
|
|
|
228
|
CC1C(CNO1)/C=C/C2CCON2
|
|
|
229
|
c1ccc2c(c1)C[C@@H]3CC[C@@H](C3=N2)O
|
|
|
230
|
c1ccc2c(c1)C[C@@H]3[C@@H](C2)NC3=O
|
|
|
231
|
CC(=O)c1cc2c(s1)SCC(=O)N2
|
|
|
232
|
c1ccc2c(c1)nc3=C(C(=c3n2)O)O
|
|
|
233
|
C=CC[C@@H]1CCCCC(=O)N1
|
|
|
234
|
c1cc2c(cc1Br)C=C2
|
|
|
235
|
c1ccc2c(c1)c(=O)c-3nc(=O)nc23
|
|
|
236
|
CCCCc1[nH]cc([nH+]1)CO
|
|
|
237
|
c1ccc(cc1)c2c(cc(=O)[nH]n2)[O-]
|
|
|
238
|
CCOC(=O)c1[nH]nc(n1)N
|
|
|
239
|
CC1=CC(=O)O[C@@H](C1)c2ccccc2
|
|
|
240
|
c1c2c([nH]c(=O)c1C#N)CCOC2
|
|
|
241
|
c1c(cncc1Cl)OC(=O)C2=NC=CC2
|
|
|
242
|
Cn1c(c(cn1)c2nc(no2)C3CC3)N
|
|
|
243
|
C1CNC([NH]1)S[C@@H]2[C@H]([C@@H]([C@@H](CO2)O)O)O
|
|
|
244
|
Cc1ccc(cc1)C(F)(F)F
|
|
|
245
|
c1ccc2c(c1)c3cn[nH]c(=O)c3[nH]2
|
|
|
246
|
CS(=O)(=O)NCc1ccco1
|
|
|
247
|
c1ccn(c1)c2[n-]c(nn2)C(=O)[O-]
|
|
|
248
|
c1ccc-2c(c1)CNc3c2cccc3
|
|
|
249
|
CC(C)(C#Cc1ccoc1)O
|
|
|
250
|
c1ccc2c(c1)[nH]c(n2)Nn3cnnc3
|
|
|
251
|
Cc1ccc(cc1)c2cn[nH]n2
|
|
|
252
|
c1ccc2c(c1)c3c(s2)C(=O)NCC3
|
|
|
253
|
Cc1ccc(nc1)n2cccc2
|
|
|
254
|
c1ccc2c(c1)n3c(o2)[nH+]c(nc3=O)N
|
|
|
255
|
c1nc([nH]n1)/N=C(/[C@@H]2CCCO2)[O-]
|
|
|
256
|
c1ccc(cc1)c2ccccc2
|
|
|
257
|
c1c([nH]nn1)SCC(=O)N
|
|
|
258
|
c1cc(c(nc1)n2cncn2)N
|
|
|
259
|
c1[nH]nc(n1)C(=O)NC2CC2
|
|
|
260
|
C1CCC(CC1)[C@@H]2CCC(=O)N2
|
|
|
261
|
CC(=O)Nc1ccc(o1)C(=O)[O-]
|
|
|
262
|
c1ccc(cc1)CSc2[nH]ncn2
|
|
|
263
|
c1cnccc1c2nc3n(n2)CCC3
|
|
|
264
|
CC1(Nc2cc(=C(C#N)C#N)ccc2=N1)C
|
|
|
265
|
c1cc2c(cc1O)CC(=O)O2
|
|
|
266
|
C1CC(OC1)C2NC(=O)[NH]C(=O)S2
|
|
|
267
|
Cc1cn2c(n1)-c3ccccc3C2
|
|
|
268
|
c1ccc2c(c1)-c3cccnc3C2=O
|
|
|
269
|
c1cn(cn1)OCCCCC(=O)[O-]
|
|
|
270
|
Cc1cc(c(c(=O)o1)c2ccn[nH]2)[O-]
|
|
|
271
|
Cc1ncc-2n1Cc3c2cccc3
|
|
|
272
|
COC1=NC[C@@H](CC1)C(F)(F)F
|
|
|
273
|
c1ccc(c(c1)C2=Nc3cncnc3NC2)N
|
|
|
274
|
c1cocc1c2nc(no2)C(=O)[O-]
|
|
|
275
|
c1ccn2cc(nc2c1)CC#N
|
|
|
276
|
c1[nH]c(c(n1)N)c2[nH]oc(=O)n2
|
|
|
277
|
c1cnccc1c2ccnc3n2ncc3
|
|
|
278
|
c1cc(sc1)c2ccn[nH]2
|
|
|
279
|
CC1(C(=NC(=O)O1)c2ccc(cc2)F)C
|
|
|
280
|
C=CCNc1cn[nH]c(=O)n1
|
|
|
281
|
COC(=O)n1c(=O)c2ccccc2o1
|
|
|
282
|
Cc1c(non1)c2cc3ccccc3[nH]2
|
|
|
283
|
CC(=O)n1ccc(n1)C(=O)[O-]
|
|
|
284
|
c1cn(cn1)C(=O)n2ccnc2
|
|
|
285
|
c1ccc2c(c1)CN3CCNC3=N2
|
|
|
286
|
c1cc(oc1)c2ccc(nc2)C#N
|
|
|
287
|
C1CCC(CC1)N2CCC=CC2
|
|
|
288
|
c1ccc(cc1)C(=O)C(O)O
|
|
|
289
|
C(COCC(F)(F)F)C#N
|
|
|
290
|
CN1CCn2c1nc3c2cccc3
|
|
|
291
|
[H]/N=c/n(c(c(s1)C#N)N)C=C
|
|
|
292
|
Cc1ccc(nc1C)c2ccoc2
|
|
|
293
|
c1ccc(c(c1)C(=O)c2cnoc2)O
|
|
|
294
|
CC(=O)O/C=C/c1ccccc1
|
|
|
295
|
Cc1c2c(n3c(n1)c(cn3)C#N)SCC2
|
|
|
296
|
c1ccc2c(c1)nc(o2)c3c(non3)N
|
|
|
297
|
Cc1nc-2c(n1O)CCc3c2non3
|
|
|
298
|
Cc1c(=O)n2c(nn1)SCC(=O)N2
|
|
|
299
|
Cc1c(n2ccccc2n1)c3ccn[nH]3
|
|
|
300
|
c1ccc2c(c1)C=Cc3ccccc3N2
|
|
|
301
|
c1c([nH+]c2n1CCCC2)C(=O)[O-]
|
|
|
302
|
c1cnccc1c2nnc3n2CCC3
|
|
|
303
|
Cn1c2c(cn1)nc([nH]2)c3ccccc3
|
|
|
304
|
c1cc2c(cc1F)C(=O)NC2
|
|
|
305
|
c1ccc-2c(c1)CCCn3c2nnn3
|
|
|
306
|
Cc1c(cno1)c2cn3ccccc3n2
|
|
|
307
|
Cc1[nH]c2c3ccccc3sc2n1
|
|
|
308
|
CS(=O)(=O)NC[C@@H]1C[C@H]2C[C@@H]1C=C2
|
|
|
309
|
c1cc(oc1)c2nsc(=O)o2
|
|
|
310
|
c1ccc(cc1)[C@@H]2CCC(=O)O2
|
|
|
311
|
C[C@@H]1COC(=N1)c2cccs2
|
|
|
312
|
c1ccc-2c(c1)CSc3c2[nH]nc3O
|
|
|
313
|
c1ccc2c(c1)Cc3cccnc3O2
|
|
|
314
|
c1cc2ccc3cccc4c3c2c(c1)C4
|
|
|
315
|
c1ccc-2c(c1)Cc3c2nc4ncnn4c3
|
|
|
316
|
c1cc(sc1)n2c(nnn2)[O-]
|
|
|
317
|
C1CCC2C(C1)CC=N[C@@H]2CC(=O)[O-]
|
|
|
318
|
Cc1nnc(s1)N2CCOC2=O
|
|
|
319
|
c1cc(=O)oc2c1c3cc[nH]c3cc2
|
|
|
320
|
COC(=O)[C@@H]1[C@H]2C=CO[C@@H]2O1
|
|
|
321
|
c1ccn(c1)c2nncs2
|
|
|
322
|
C[C@@H]([C@H]1[C@@H](NC1=O)OC(=O)C)O
|
|
|
323
|
CNC(=O)N[C@@H]1CCCC=C1
|
|
|
324
|
c1ccc2c(c1)-n3c(n[nH]c3=O)CS2
|
|
|
325
|
Cc1cc(no1)c2ccccc2
|
|
|
326
|
CS(=O)(=O)NC[C@@H]1CCCO1
|
|
|
327
|
CS(=O)(=O)NCc1cccs1
|
|
|
328
|
C[C@@H](c1ccn[nH]1)Oc2ccccc2
|
|
|
329
|
C=CCOC1CCNC(N1)N
|
|
|
330
|
COc1c2ccccc2[nH+]c3c1cco3
|
|
|
331
|
c1ccc(cc1)C[C@@H]2CCOC(=O)N2
|
|
|
332
|
Cc1cc(on1)c2c(nco2)C(=O)[O-]
|
|
|
333
|
COC1CCC2C(C1)CC=CO2
|
|
|
334
|
c1cc2c(c3c1non3)nns2
|
|
|
335
|
c1cc(=O)oc2c1CCCC2
|
|
|
336
|
c1c2c(cc3c1OCO3)nn[nH]2
|
|
|
337
|
CS(=O)(=O)NCc1ccccn1
|
|
|
338
|
c1cc(oc1)c2cccs2
|
|
|
339
|
c1ccn2c(c1)nn(c2=O)CC#N
|
|
|
340
|
c1cc(oc1C(=O)[O-])S(=O)(=O)[O-]
|
|
|
341
|
CCCC1=NCCn2c1ccc2
|
|
|
342
|
c1cc(cnc1)[C@@H]2NC(CO2)(CO)CO
|
|
|
343
|
C(c1nnc(o1)N)c2nnc(o2)N
|
|
|
344
|
c1cc(cc2c1cc[nH]2)Cl
|
|
|
345
|
c1cnn(c1)Cc2nnc3n2CCC3
|
|
|
346
|
Cc1ccc(cc1)c2ncns2
|
|
|
347
|
c1ccc(cc1)C2=NC(=O)CCC2
|
|
|
348
|
c1cc(cnc1)C2=NCC(=N2)C#N
|
|
|
349
|
c1cc(sc1)C(=O)n2cccn2
|
|
|
350
|
c1cc2c(=O)ccoc2cc1O
|
|
|
351
|
COc1ccc(nn1)Sc2[nH]ncn2
|
|
|
352
|
Cc1csc(n1)c2c(nns2)C
|
|
|
353
|
C[C@@H](c1ccnc(n1)N)n2cncn2
|
|
|
354
|
C/C(=C/1C2CCCCC2NC1=O)/C3CCCO3
|
|
|
355
|
c1cn2cc(nc2cn1)c3c(non3)N
|
|
|
356
|
C1CC(CC(C1)BR)C2CN3CNSC3N2
|
|
|
357
|
c1ccc2c(c1)Nc3ccccc3O2
|
|
|
358
|
C1C(C(NCN1)N)CCC2OCCO2
|
|
|
359
|
C1CCC2C(C1)CC3CCSC3C2
|
|
|
360
|
c1cc(nc2c1NC(=O)C2)F
|
|
|
361
|
c1cc2c(cc1F)O[C@@H](S2)N
|
|
|
362
|
c1ccc(cc1)Nc2nc(ns2)N
|
|
|
363
|
CC1(Cc2ccccc2-c3n1nnn3)C
|
|
|
364
|
c1cc(cnc1)NCc2csnn2
|
|
|
365
|
c1ccc(cc1)c2c3c(non3)on2
|
|
|
366
|
c1ccc(cc1)n2ccc(=O)cc2
|
|
|
367
|
c1c([nH]nc1C(=O)[O-])C2CC2
|
|
|
368
|
CN1CCn2c3ccccc3nc2C1
|
|
|
369
|
c1ccc2c(c1)CCC(=C2)n3ccnc3
|
|
|
370
|
c1ccn(c1)C(=O)[C@@H]2CC(=O)OC2
|
|
|
371
|
c1ccc2c(c1)c(c-3n[nH+]c4c(nc23)non4)O
|
|
|
372
|
CCCCn1ccc(=N)cc1
|
|
|
373
|
c1c(cc(c2c1C=C(OC2)CO)O)O
|
|
|
374
|
CC(=O)c1csc(n1)c2ccno2
|
|
|
375
|
CNC1CNC2CCCCC2N1
|
|
|
376
|
c1ccc(cc1)NCS(=O)(=O)[O-]
|
|
|
377
|
c1cc(c2nncn2c1)Cl
|
|
|
378
|
C(CF)NC(=O)NCCF
|
|
|
379
|
c1csc2c1c3c(s2)ccs3
|
|
|
380
|
C1CNCC2C1NC(C(C2)C3=CCCCC3)N
|
|
|
381
|
C[C@@H]1COC(=N1)C2CCCCN2
|
|
|
382
|
C1CCC2C(C1)[C@@H]3C[C@]2(C=C3)CO
|
|
|
383
|
c1c(csc-2nc(=O)sc12)C(=O)[O-]
|
|
|
384
|
c1cc(ccc1c2nccs2)O
|
|
|
385
|
CCN1CCc2c(c([nH]c(=O)c2C#N)[O-])C1
|
|
|
386
|
c1cc2c(cc1N)N3CC[NH+]=C3S2
|
|
|
387
|
CC(=O)OCc1ccccc1
|
|
|
388
|
c1nncn1/N=N/n2cnnc2
|
|
|
389
|
Cc1nc2n(n1)[C@@H](c3cc(ccc3S2)N)O
|
|
|
390
|
c1cc(n2c1c(ncn2)N)Br
|
|
|
391
|
Cc1c-2ccocc2oc1=O
|
|
|
392
|
C1CO/C(=C/C=CC=CC2=O)/N1
|
|
|
393
|
c1ccc2c(c1)Oc3ccccc3S2
|
|
|
394
|
c1ccc2c(c1)Cc3c[nH]cc3C2
|
|
|
395
|
c1ccc2c(c1)Cc3ccccc3N2
|
|
|
396
|
c1ccnc(c1)c2csc(n2)[O-]
|
|
|
397
|
c1ccc2c(c1)NC3(O2)CCCC3
|
|
|
398
|
C#Cc1ccc(s1)C(=O)[O-]
|
|
|
399
|
CC1([C@@H](N(C(=O)N1)CC=C)O)C
|
|
|
400
|
c1ccc2c(c1)n3cccc3s2
|
|
|
401
|
Cc1cc2c(o1)ccc3c2non3
|
|
|
402
|
c1cc(n[nH]c1=O)NC2CC2
|
|
|
403
|
COC(=O)c1cc2c(cc[nH]2)c(c1)O
|
|
|
404
|
Cc1c(non1)c2cc3ccccn3c2
|
|
|
405
|
Cc1nc2cc(ccc2o1)F
|
|
|
406
|
CS(=O)(=O)n1cnc2c1cccc2
|
|
|
407
|
CC1=Cn2c3ccccc3nc2CO1
|
|
|
408
|
c1c(c2c(cn1)OCCN2)C#N
|
|
|
409
|
c1cc(sc1)C(=O)[C@@H]2CCC(=O)O2
|
|
|
410
|
COC1=CC(=O)O[C@@H](C1)C2CCCO2
|
|
|
411
|
c1c2c(nc(n1)N)CCCC2=O
|
|
|
412
|
c1csc2c1-c3c(c(no3)C(=O)[O-])CC2
|
|
|
413
|
c1ccc(cc1)c2cc(=O)c2=O
|
|
|
414
|
c1ccc-2c(c1)-c3cccc4c3c2cnc4
|
|
|
415
|
c1ccn(c1)c2c(non2)N
|
|
|
416
|
c1ccc2c(c1)OCC(=O)O2
|
|
|
417
|
Cn1cnc2c1ncc(c2)C#N
|
|
|
418
|
c1nc(nn1CC(=O)N)C#N
|
|
|
419
|
c1ccc2c(c1)c3c([nH]2)CCOC3
|
|
|
420
|
C1CCC2C(C1)CC3=NC(=O)N=C23
|
|
|
421
|
COC1=CCC2=C(C1)CCO2
|
|
|
422
|
c1ccc(cc1)[C@H]2[C@H](C(=O)N2)O
|
|
|
423
|
C1CCC(CC1)[C@@H]2CC(=O)OC2
|
|
|
424
|
Cc1csc(n1)c2nnc(o2)N
|
|
|
425
|
CC(C)[C@@H](C(=O)/N=c/1[nH]cn[nH]1)NC(=O)C
|
|
|
426
|
Cc1c(cn(n1)C)n2cnnn2
|
|
|
427
|
c1ccc(cc1)c2cc(=O)[nH]c(=O)o2
|
|
|
428
|
Cc1nc2ccccc2c(=O)o1
|
|
|
429
|
c1ccc2c(c1)NS(=O)(=O)N2
|
|
|
430
|
C1CCN2C(C1)C(C(N2)F)C(F)(F)F
|
|
|
431
|
c1ccc2c(c1)ncn2C3=NCCN3
|
|
|
432
|
c1ccc(cc1)C2=CCCCC2
|
|
|
433
|
c1ccc2c(c1)nc3n2C(=O)CC(=N3)[O-]
|
|
|
434
|
Cc1c(cco1)c2nnc(o2)N
|
|
|
435
|
c1cc2c(cc1F)CCNC2
|
|
|
436
|
C1COC2=N[C@@H]3CCOC3=N[C@@H]21
|
|
|
437
|
Cc1c(noc1N2CCOC2=O)C
|
|
|
438
|
C1C2N(C(=O)[NH]C1=O)CCC3=C2CCCC3
|
|
|
439
|
c1ccc2c(c1)C(=O)OCC(=O)N2
|
|
|
440
|
c1ccc(cc1)n2c(=O)cccn2
|
|
|
441
|
c1ccc2c(c1)c(=O)cc3n2CC(=O)O3
|
|
|
442
|
Cn1cc(cn1)NCc2ccc[nH]2
|
|
|
443
|
CC1CC2CC3CCCNN3C2NN1
|
|
|
444
|
CS(=O)(=O)n1c2ccccc2nn1
|
|
|
445
|
Cc1c(noc1n2cccc2)C
|
|
|
446
|
c1cnc(c(n1)C#N)n2ccnc2
|
|
|
447
|
CC(=O)N[C@@H]1Cc2c1cccc2
|
|
|
448
|
c1cc(ccc1N)Oc2nccs2
|
|
|
449
|
COC(=O)C1CSCCC1=O
|
|
|
450
|
Cc1ccc(cc1)n2cnnn2
|
|
|
451
|
C#CCOc1ccc(cc1)F
|
|
|
452
|
CCC/C=C/C2=C(C=CCC2)C(=O)O1
|
|
|
453
|
c1cc2cc(sc2nc1)CO
|
|
|
454
|
c1cc2c(cc1N)c3c(c(=O)o2)NCCC3
|
|
|
455
|
c1ccnc(c1)C(=O)c2ccc[nH]2
|
|
|
456
|
c1c(c(cc(c1F)F)F)F
|
|
|
457
|
CCOC/C1=C/2CCOC2=O
|
|
|
458
|
c1ccn(c1)c2c[nH]c(=O)[nH]c2=O
|
|
|
459
|
c1c(cn[nH]c1=O)N2CCCC2
|
|
|
460
|
C1CNNCC1CCC(=O)[O-]
|
|
|
461
|
c1cc(oc1)C(=O)c2nccs2
|
|
|
462
|
c1c[nH]c2c1cc3c(c2)OCO3
|
|
|
463
|
Cc1cc2n(n1)CCC(=O)N2
|
|
|
464
|
c1ccc(cc1)/C=C/S(=O)(=O)[O-]
|
|
|
465
|
C(CNCC(F)(F)F)C#N
|
|
|
466
|
c1cc(oc1)C(=O)c2cccs2
|
|
|
467
|
CCOC(=O)C1=NOC(=O)[C@H]1C
|
|
|
468
|
c1cc(oc1)CNc2[n-]nnn2
|
|
|
469
|
CCC/C=C/C2=C([C@@H]([C@@H](CC2)O)O)C(=O)O1
|
|
|
470
|
c1cncc2c1nc(o2)Cl
|
|
|
471
|
|
|
|
472
|
Cc1c2c([nH]n1)CCOC(=O)N2
|
|
|
473
|
c1ccc2c(c1)CC3=C(C=C2)C(=O)OC3
|
|
|
474
|
c1cc(cnc1)c2nc3cnccc3nn2
|
|
|
475
|
CCCCCCC1CN[NH]N1
|
|
|
476
|
Cc1cc(n(n1)CNc2c(non2)C)C
|
|
|
477
|
c1cc(cnc1)C2=NC(=O)[C@@H](C=C2)C#N
|
|
|
478
|
C1COCCN1C(=O)CC#N
|
|
|
479
|
c1cc(cnc1)Cc2cnc[nH]2
|
|
|
480
|
c1cc(oc1)c2cc(no2)CO
|
|
|
481
|
C1CCn2c(nnc2CC#N)C1
|
|
|
482
|
c1c(cc2c3c1occ3CC(=O)O2)O
|
|
|
483
|
Cc1c(non1)NCNc2c(non2)C
|
|
|
484
|
c1ccn2c(c1)nc3c2cc(s3)C(=O)[O-]
|
|
|
485
|
Cc1c2c(sc1C(=O)[O-])S(=O)(=O)N=C2[O-]
|
|
|
486
|
c1coc2c1cc(cc2O)F
|
|
|
487
|
C1CCC(=C2CCCC2=O)C1
|
|
|
488
|
c1cc(oc1)CNc2nnns2
|
|
|
489
|
c1cc2c(cc1N)SCN2
|
|
|
490
|
c1ccc2c(c1)ncc3n2ncc3
|
|
|
491
|
c1ccc(cc1)C(=O)O[C@@H]2CC(=O)N2
|
|
|
492
|
c1ccc(cc1)C(=O)c2ncco2
|
|
|
493
|
C1C[C@@H](OC1)C(=O)Nc2[n-]nnn2
|
|
|
494
|
C([C@@H](CO)O)N1C(=O)[NH+]C(S1)N
|
|
|
495
|
c1ccc2c(c1)N3C[C@H](CN=C3S2)O
|
|
|
496
|
c1ccc(c(c1)c2cc[nH]n2)O
|
|
|
497
|
c12c(non1)N[C@@H]3[C@@H](N2)NC(=O)N3
|
|
|
498
|
c1ccc2c(c1)nc(c3n2nnn3)N
|
|
|
499
|
c1cocc1C(=O)OCc2nc(nc(n2)N)N
|
|
|
500
|
CCCOC(=O)n1cccc1
|
|
|
501
|
C1CCc2c(c3c(c([nH]c3s2)C#N)N)C1
|
|
|
502
|
Cn1cc(cn1)NCc2ccco2
|
|
|
503
|
C1CCC(CC1)(O)O[S@@](=O)O
|
|
|
504
|
Cc1ccc2nc(=O)on2c1
|
|
|
505
|
c1cc(sc1)c2ccno2
|
|
|
506
|
CN(C)c1nnc(o1)[C@H]2C=N[NH+]=C2N
|
|
|
507
|
c1ccc(cc1)c2cc(=O)[nH]c(=O)s2
|
|
|
508
|
CCSC1C2C(CN[NH]2)NCN1
|
|
|
509
|
c1cc(sc1)N2CCCC2
|
|
|
510
|
C/C=C/[C@@H]1CC(=CC(=O)O1)OC
|
|
|
511
|
CC1=CC(=O)O[C@@H]1Cc2ccncc2
|
|
|
512
|
Cc1cc(no1)n2c(c[nH]c2=O)C
|
|
|
513
|
Cc1cc([nH]n1)OCCC#N
|
|
|
514
|
c1ccc2c(c1)ncc3n2c(=O)on3
|
|
|
515
|
Cc1c2cnsc2n(n1)c3ccccc3
|
|
|
516
|
Cc1ccc(cc1)N=S=O
|
|
|
517
|
C1CC(OC1)C2CNC3C(N2)C(NC(N3)N)N
|
|
|
518
|
c1cncc2c1sc(n2)Cl
|
|
|
519
|
c1ccc(cc1)n2cc3cnnc(c3n2)[O-]
|
|
|
520
|
c1ccc2c(c1)CC(=C2)n3ccnc3
|
|
|
521
|
C[C@@H]1CCCc2c1n(cc2)C=C
|
|
|
522
|
C1COC(N1)NC2CCCCC2
|
|
|
523
|
c1cc(cnc1)C(=O)c2ccco2
|
|
|
524
|
Cc1c2c(n[nH]1)COC(=O)N2
|
|
|
525
|
c1ccc(cc1)[C@@H]2CC(=O)NC2
|
|
|
526
|
c1cc(oc1)c2cc(on2)N
|
|
|
527
|
c1ccc(cc1)[C@@H]2COC(=O)N2
|
|
|
528
|
c1ccc(cc1)NCn2cncn2
|
|
|
529
|
Cc1csc(n1)c2c(non2)N
|
|
|
530
|
C[C@@H]1C=C(N(C=N1)c2ccccc2)C
|
|
|
531
|
CC(=O)NCCc1coc2c1ccnc2
|
|
|
532
|
c1cc(oc1)c2c[nH]c(=O)cn2
|
|
|
533
|
COc1c2c(ncn1)SCC(=O)N2
|
|
|
534
|
C1CC(=O)O[C@@H]1c2nc(c(o2)N)C#N
|
|
|
535
|
c1ccc2c(c1)-c3c(cn[nH]3)CC(=O)N2
|
|
|
536
|
CC1(Cc2c(oc3c2c(ncn3)N)CO1)C
|
|
|
537
|
CC(=O)c1ccc(cc1)OC
|
|
|
538
|
Cc1cccc2c1N=NCC2=O
|
|
|
539
|
CCOc1c(nc(o1)C#N)C
|
|
|
540
|
c1csc(n1)n2cc(c(=O)[nH]c2=O)C#N
|
|
|
541
|
c1ccc2c(c1)nc(o2)c3c[nH]nc3
|
|
|
542
|
c1ccc(cc1)n2c3c(cn2)C(=O)CC3
|
|
|
543
|
Cc1cc-2n(c1)CCn3c2ccc3
|
|
|
544
|
c1ccc(cc1)OCc2[n-]nnn2
|
|
|
545
|
COC(=O)N1C[C@H]2COC(=O)[C@H]2C1
|
|
|
546
|
Cc1c(cc2cc[nH]c2n1)C#N
|
|
|
547
|
c1ccc(cc1)n2c(=O)ccs2
|
|
|
548
|
c1coc(=O)c2c1n3c(nc2)ncn3
|
|
|
549
|
C[C@@H](Cc1ccco1)NC(=O)C
|
|
|
550
|
c1ccc(cc1)c2c3c([nH]n2)CCC3
|
|
|
551
|
C1CCC(CC1)C2CCNS2
|
|
|
552
|
c1cnc([nH]1)SCc2c[nH]c(=O)[nH]c2=O
|
|
|
553
|
c1cc(sc1)c2cc3c(=O)[nH]ncn3n2
|
|
|
554
|
COCSc1ccccc1
|
|
|
555
|
c1cc(oc1)c2c[nH]c(=O)nc2N
|
|
|
556
|
c1c[nH]c(=O)c2c1scc2
|
|
|
557
|
C1CNc2c(c(=O)c2=O)NC1
|
|
|
558
|
c1c(c(=O)nc2n1CCO2)C#N
|
|
|
559
|
c1ccc(cc1)NC[C@@H]2COCO2
|
|
|
560
|
C1C=C2C(=CC(=O)O2)[C@@H](O1)O
|
|
|
561
|
COC(=O)c1ncn(n1)CC#N
|
|
|
562
|
c1ccc(cc1)NC2=CC(=O)OC2
|
|
|
563
|
CCn1cncc1c2nnc3n2cccc3Cl
|
|
|
564
|
Cc1[nH]c2cc(ccc2n1)F
|
|
|
565
|
c1cc(ccc1Cc2nc(on2)N)F
|
|
|
566
|
c1ccc(cc1)Cc2nnco2
|
|
|
567
|
C1CNC(NC1C(F)(F)F)N2CCNC2
|
|
|
568
|
c1ccc2c(c1)nc(c(=O)o2)N
|
|
|
569
|
CCOC(=O)N1CC[C@@H](C=C1)O
|
|
|
570
|
C1CCC2C(C1)-C3CCCC4C3[C@@H]2OC4=O
|
|
|
571
|
c1cc(oc1Cn2ccnc2)C(=O)[O-]
|
|