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Virtual screening for IDP 3R3T - surface: 2
(*) Hover the mouse over the Substance number to see a preview of the ZINC link.
Rank |
SMILES |
Substance |
|---|---|---|
|
1
|
c1cnc(cn1)Br
|
|
|
2
|
Cc1[nH]cc(n1)Br
|
|
|
3
|
c1c(cn[nH]1)I
|
|
|
4
|
c1c(nc[nH]1)I
|
|
|
5
|
Cc1c(c(n[nH]1)O)CCC#N
|
|
|
6
|
C1C(=O)CC2NN[NH]N2C1N
|
|
|
7
|
C1(NNC(S1)CL)CL
|
|
|
8
|
C1C2C(C(NC(N2)N)N)[NH]N1
|
|
|
9
|
c1ccc(cc1)Br
|
|
|
10
|
CCOC(=O)C[C@@H](CF)O
|
|
|
11
|
c1cc(sc1)Br
|
|
|
12
|
c1(nc(sn1)Br)N
|
|
|
13
|
c1c[nH]c(=O)c2c1scc2
|
|
|
14
|
c1c(ncs1)Br
|
|
|
15
|
C(#N)C(F)(F)Br
|
|
|
16
|
CCC(=O)OBr
|
|
|
17
|
c1cc(sc1)I
|
|
|
18
|
c1c(nc[nH]1)C2(CCCC2)O
|
|
|
19
|
COc1cc(n[nH]c1=O)Cl
|
|
|
20
|
c1coc(=O)cc1Br
|
|
|
21
|
CSc1c(c([nH]n1)N)C#N
|
|
|
22
|
c1cc(sc1)c2ccn[nH]2
|
|
|
23
|
c1c[nH]c2c1c(=O)[nH]c(n2)N
|
|
|
24
|
c1cc(cnc1)Br
|
|
|
25
|
Cc1c2c(nc(n1)N)OCC2
|
|
|
26
|
c1cc(nnc1)Br
|
|
|
27
|
C(CO)C#CI
|
|
|
28
|
c1ccc(cc1)I
|
|
|
29
|
c1cc(sc1)C(F)(F)F
|
|
|
30
|
C(#N)c1c(n[nH]n1)Br
|
|
|
31
|
c1[nH]nc(n1)I
|
|
|
32
|
c1cc2c(c(c1)Cl)[nH]nn2
|
|
|
33
|
c1c(csn1)Br
|
|
|
34
|
c1cc2c(cc1F)C(=O)NC2
|
|
|
35
|
Cc1c[nH]nc1C(F)(F)F
|
|
|
36
|
C(C(F)(F)F)C(F)(F)F
|
|
|
37
|
c1c(con1)I
|
|
|
38
|
Cc1nc([nH]n1)Br
|
|
|
39
|
CCC(C)(C)Br
|
|
|
40
|
CCOC(=O)Cc1[nH]ncn1
|
|
|
41
|
Cc1c(cco1)Br
|
|
|
42
|
C(C(C(F)(F)F)(F)F)O
|
|
|
43
|
CC(C)(C)I
|
|
|
44
|
C1CC2(C1)CC2(Cl)Cl
|
|
|
45
|
c1(c(=O)ssn1)Cl
|
|
|
46
|
c1cc(sc1Cl)Cl
|
|
|
47
|
c1cc(sc1)c2ccno2
|
|
|
48
|
Cc1[nH]c(c(n1)Cl)Cl
|
|
|
49
|
C(C(F)(F)F)S(=O)(=O)N
|
|
|
50
|
c1c[nH]c2c1c(=O)c(c[nH]2)F
|
|
|
51
|
C1COC(=O)[C@@H]1C(F)(F)F
|
|
|
52
|
C1CCc2c([nH]nc2O)CC1
|
|
|
53
|
c1cc2c(cc1Br)C=C2
|
|
|
54
|
C1(=NS(=O)(=O)N=C1O)O
|
|
|
55
|
c1cn2c(n1)SC[C@@H](C2)O
|
|
|
56
|
c1c[nH]nc1c2nccs2
|
|
|
57
|
c1cc2c(nc1)sc(=O)o2
|
|
|
58
|
C(C(F)(F)I)(F)(F)F
|
|
|
59
|
Cn1c(=O)[nH]c(n1)Br
|
|
|
60
|
Cc1ccc(o1)C(F)(F)F
|
|
|
61
|
C/N=C/N(C(=O)SS1)C
|
|
|
62
|
C1CCC2(CC1)CNC(=O)O2
|
|
|
63
|
c1c[nH]c2c1ncc(n2)Cl
|
|
|
64
|
C1NC2C(S1)C(=O)[NH]C(N2)N
|
|
|
65
|
c1c(nc(o1)N)C(F)(F)F
|
|
|
66
|
Cn1c(nnn1)I
|
|
|
67
|
c1cnn(c1)CC(F)(F)F
|
|
|
68
|
Cc1c(c(n[nH]1)Cl)Br
|
|
|
69
|
c1c(nns1)Br
|
|
|
70
|
c1cc2c([nH]nc2Cl)nc1
|
|
|
71
|
Cc1cc(no1)C(F)(F)F
|
|
|
72
|
c1cc(cc2c1cc[nH]2)Cl
|
|
|
73
|
C1C=Nc2c1c(=O)[nH]c(=O)[nH]2
|
|
|
74
|
C1CCC(CC1)C(F)(F)F
|
|
|
75
|
C1[C@@H](NCC1(F)F)C(=O)N
|
|
|
76
|
c1c[nH]c2c1c(cnc2)Cl
|
|
|
77
|
Cc1[nH]c(cn1)C(F)(F)F
|
|
|
78
|
C([C@@H]1[C@@H]([C@@H]([C@@H](O1)O)O)O)O
|
|
|
79
|
C[C@@H]1CC2CCSC2C1=O
|
|
|
80
|
C[C@@H](c1cc[nH]n1)n2cncn2
|
|
|
81
|
c1(c(oc(=O)o1)Cl)Cl
|
|
|
82
|
Cc1c2sc(n1)NC(=O)N2
|
|
|
83
|
c1cscc1C2CCCC2
|
|
|
84
|
CC1NNC2N1CC[NH]C2=O
|
|
|
85
|
c1c(c(cnc1Cl)Cl)[O-]
|
|
|
86
|
C1CCc2c(nc(s2)N)C1
|
|
|
87
|
c1ccc2c(c1)c(cs2)O
|
|
|
88
|
c1c(nc(s1)Cl)Cl
|
|
|
89
|
c1cc2c(cc1N)SCN2
|
|
|
90
|
c1cc2c(=O)[nH]nc(n2c1)[O-]
|
|
|
91
|
c1nnc(s1)SCC#N
|
|
|
92
|
CSC1C2C(CCN1)N[NH]N2
|
|
|
93
|
c1cc2c(c(cs2)N)nc1
|
|
|
94
|
c1cc(oc1)c2nccs2
|
|
|
95
|
c1c2cn[nH]c2cnc1Cl
|
|
|
96
|
c1[nH]c(=O)c2c(n1)NCCC2
|
|
|
97
|
c1ccc2c(c1)c(ns2)[O-]
|
|
|
98
|
c1nc2c(s1)c(=O)[nH][nH]c2=O
|
|
|
99
|
C(CF)NC(=O)NCCF
|
|
|
100
|
c1(nc(sn1)Cl)Cl
|
|
|
101
|
c1c[nH]c2c1nc(=O)[nH]c2[O-]
|
|
|
102
|
c1cnn2c1nc(cc2)Cl
|
|
|
103
|
C1CC2(CC2)[C@@H]3[C@@H]1NC(=O)C3
|
|
|
104
|
Cn1c(nnn1)c2ccco2
|
|
|
105
|
Cc1coc2c1c(=O)[nH]cn2
|
|
|
106
|
COC1CC(C1)(C#N)BR
|
|
|
107
|
c1c[nH]nc1C2CCCCC2
|
|
|
108
|
C1CO[C@@H](C1(Cl)Cl)O
|
|
|
109
|
CCOC(=O)[C@@H]1COC(=N1)C
|
|
|
110
|
Cc1c(=O)ssc1Cl
|
|
|
111
|
c1cc(oc1)c2cccs2
|
|
|
112
|
CCO[C@@H]1CC1(Cl)Cl
|
|
|
113
|
c1cc(c2c(c1)[nH]c(=O)o2)N
|
|
|
114
|
c1nc(c2c(n1)scn2)N
|
|
|
115
|
C1CC2C(C(N[NH]C2=O)[O-])C1
|
|
|
116
|
Cc1c2c(n[nH]1)CC(C=C2)(C)C
|
|
|
117
|
C1[C@@H](C1(Cl)Cl)C(=O)[O-]
|
|
|
118
|
C1CN2C=CN=C(C2=N1)Cl
|
|
|
119
|
C(C(F)(F)Cl)(F)(F)Cl
|
|
|
120
|
CC(=O)OC1C2C3C2C4C3C41
|
|
|
121
|
CC(C)(C#CBr)O
|
|
|
122
|
c1cc(sc1)C2=NCCC2
|
|
|
123
|
c1(c(nsc1Cl)Cl)N
|
|
|
124
|
Cc1nc(no1)Br
|
|
|
125
|
c12c(=O)[nH]sc1snc2Cl
|
|
|
126
|
c12c(c(n[nH]c1=O)[O-])non2
|
|
|
127
|
CCOC(=O)[C@H]1[C@H]2[C@@H]1OC=C2
|
|
|
128
|
C1C[C@@H]2C[C@H]1C[C@@]2(C#N)CL
|
|
|
129
|
C(COCC(F)(F)F)C#N
|
|
|
130
|
C1CCC2(CC1)CCCN=C2
|
|
|
131
|
c1c(c(c(c(n1)F)F)F)F
|
|
|
132
|
C[C@@H]1C=C(C=C(NC1=O)C)C
|
|
|
133
|
c1cc2c(nc1)[C@@H](O[C@@H]2O)O
|
|
|
134
|
c1coc2c1c(=O)[nH]nc2[O-]
|
|
|
135
|
c1c2c(cnc1Cl)CCN2
|
|
|
136
|
c1cc2c(nc1)nc(s2)Cl
|
|
|
137
|
Cc1cc(n(n1)C(=O)OC)C
|
|
|
138
|
C[C@@H]1Cc2c(cn[nH]2)C(=O)C1
|
|
|
139
|
C1CC([NH]C1)C(=O)OCC#N
|
|
|
140
|
Cc1nc(nc(n1)Cl)Cl
|
|
|
141
|
c1(=O)c(=O)c(c1Cl)Cl
|
|
|
142
|
c1cc2c(cc1N)COCO2
|
|
|
143
|
C(C[C@@H]([C@@H](CO)O)O)CO
|
|
|
144
|
CC(=O)c1n[nH]c2n1ncc2
|
|
|
145
|
c1c(c(cc(c1F)F)F)F
|
|
|
146
|
c1coc2c1cc(cc2O)F
|
|
|
147
|
CCOC1=N[C@@H]2CCCC[C@@H]2N1
|
|
|
148
|
c1cc(cnc1)c2cccs2
|
|
|
149
|
CCC1C(=O)NCCNC1=O
|
|
|
150
|
c1cc2c(c(c1)Cl)nc[nH]2
|
|
|
151
|
CCC[C@@H](C(F)(F)Cl)O
|
|
|
152
|
C1CCN(CC1)c2[n-]nnn2
|
|
|
153
|
CC(=O)OCc1ccccc1
|
|
|
154
|
C1CC1N2C[C@@H](CC2=O)CO
|
|
|
155
|
c1ncn(n1)Cn2cncn2
|
|
|
156
|
Cc1csc2n1nc(n2)N
|
|
|
157
|
CC1=C([C@@H](C1)C(=O)N)C(=O)N
|
|
|
158
|
c1c[nH]c(cc1=O)Br
|
|
|
159
|
c1cc2c(c(c1)F)c(no2)N
|
|
|
160
|
C1Cn2c(nnc2SC1)N
|
|
|
161
|
CCCCCS(=O)(=O)N
|
|
|
162
|
CNC(=O)OCC(F)(F)F
|
|
|
163
|
c1c[nH]c2c1c(cc(c2)F)N
|
|
|
164
|
c1cc(sc1)c2cnco2
|
|
|
165
|
CN1C2C(C(=O)[NH]1)NCCN2
|
|
|
166
|
c1ccc2c(c1)c(=O)ss2
|
|
|
167
|
c1c2c(c(nc1N)O)n[nH]n2
|
|
|
168
|
C1Cc2c(non2)-c3c1non3
|
|
|
169
|
c1ccc2c(c1)c3c([nH]2)CCC3
|
|
|
170
|
Cc1cc(n(n1)C(=O)NC)C
|
|
|
171
|
c1c(cc(c2c1[nH]nc2)O)O
|
|
|
172
|
c1cc2c(c(c1)F)CC(=O)N2
|
|
|
173
|
c1cnc(cn1)I
|
|
|
174
|
Cc1csc2c1c(cs2)C
|
|
|
175
|
C1Cn2c(=O)[nH]c(=O)nc2N1
|
|
|
176
|
CSC1NCCC(N1)C#N
|
|
|
177
|
Cc1ccc2c(c1)SCC2
|
|
|
178
|
C1Cc2c(n[nH]c2C(=O)[O-])C1
|
|
|
179
|
CCSC1NC(CS1)C
|
|
|
180
|
C1CCC2C(C1)CS2(=O)=O
|
|
|
181
|
c1cc(sc1)N2CCCC2
|
|
|
182
|
c1cc2c(c(c1)F)CCCN2
|
|
|
183
|
c1ccn(c1)c2c(non2)N
|
|
|
184
|
c1csc(n1)C(=O)CC#N
|
|
|
185
|
COC(=O)[C@@H](c1ccco1)N
|
|
|
186
|
C1C/C(=C/2CCOC2=O)/OC1
|
|
|
187
|
c1ccn(c1)c2nccs2
|
|
|
188
|
c1cc2nccn2c(c1)Cl
|
|
|
189
|
C1C[C@@H](C(=O)C1)C(F)(F)F
|
|
|
190
|
C1(=NSC(=NS1)Cl)Cl
|
|
|
191
|
CO[C@@H]1[C@H]2CC(=O)O[C@H]2CO1
|
|
|
192
|
C1=N[C@@H]2C(=N1)N=C(N=C2Cl)N
|
|
|
193
|
Cc1nc2c(s1)ccs2
|
|
|
194
|
C1CNc2c(c(=O)c2=O)NC1
|
|
|
195
|
c1cc(nn2c1ncc2)Cl
|
|
|
196
|
C1C(NC2N1CCS2)CL
|
|
|
197
|
CC(=O)NCc1ccccn1
|
|
|
198
|
c1cc(sc1)c2[nH]ccn2
|
|
|
199
|
COCSc1ccccc1
|
|
|
200
|
C1CC2C(NC1)CC[C@@H](O2)O
|
|
|
201
|
c1cnn(c1)c2nncn2N
|
|
|
202
|
C1CC=C(C1)[C@H]2CCCC2=O
|
|
|
203
|
C1CCc2c(nc(nn2)N)C1
|
|
|
204
|
c1c(cc(c2c1CC=C2)F)F
|
|
|
205
|
c1cc(n2c1c(ncn2)N)Br
|
|
|
206
|
CCCOSOCCC
|
|
|
207
|
c1ccc2c(c1)NCCCS2
|
|
|
208
|
c1cc(sc1)c2ccon2
|
|
|
209
|
COC1NCCC(N1)SC
|
|
|
210
|
c1coc2c1C(=O)NCCC2
|
|
|
211
|
c1ccc2c(c1)CCCS2
|
|
|
212
|
Cn1c2ccccc2n3c1n[nH]c3=O
|
|
|
213
|
CC[C@@H](C#CC(F)(F)F)O
|
|
|
214
|
C=CCSc1ccsc1
|
|
|
215
|
Cc1c(cccc1Cl)C#N
|
|
|
216
|
COC(=O)N1CCCNC(=O)C1
|
|
|
217
|
c1ccc2c(c1)NCCS2
|
|
|
218
|
c1cc2c(c(c1)Cl)C(=O)C2
|
|
|
219
|
C=CCNc1nc(ns1)N
|
|
|
220
|
C1C[NH+]=CC=C(N1)C(F)(F)F
|
|
|
221
|
c1c(=O)[nH]c2c(n1)CCCC2
|
|
|
222
|
COc1c2c([nH]n1)nncn2
|
|
|
223
|
c1csc(n1)n2cnnn2
|
|
|
224
|
CN(CCO)c1cnccn1
|
|
|
225
|
c1cnc2c(n1)C(=O)NCN2
|
|
|
226
|
CC(C)(C)C(=O)n1ccnc1
|
|
|
227
|
c1cnc2n(c1=O)ccs2
|
|
|
228
|
c1c(c2c(nc[nH]2)nn1)Cl
|
|
|
229
|
CCCCCCC1CN[NH]N1
|
|
|
230
|
CCSc1nc(ns1)[O-]
|
|
|
231
|
C1CCN(C1)C2CC[NH2+]CC2
|
|
|
232
|
c1(nnc(o1)[O-])C(F)(F)F
|
|
|
233
|
c1cnc2c(n1)c(cs2)N
|
|
|
234
|
CC(=O)N(C)c1cccnc1
|
|
|
235
|
C1Cc2c(ssc2=O)C1
|
|
|
236
|
c1c(csn1)S(=O)(=O)N
|
|
|
237
|
C1C=C[C@@H]2[C@@H]1[C@@H]3C[C@H]2[C@@H](C3)O
|
|
|
238
|
COC(=O)C#CBr
|
|
|
239
|
Cc1cc(n2c(n1)ncn2)[O-]
|
|
|
240
|
c1(=O)c(nsnc1Cl)N
|
|
|
241
|
c1cc(oc1)[C@@H]2C[C@@H]2C(=O)[O-]
|
|
|
242
|
c1csc2c1c(n[nH]c2=O)N
|
|
|
243
|
CCC(=O)Oc1csnn1
|
|
|
244
|
c1cc2c(cc1Cl)con2
|
|
|
245
|
C1C=C2C(=CC(=O)O2)[C@@H](O1)O
|
|
|
246
|
c1ccc2c(c1)[nH]c3n2ncn3
|
|
|
247
|
Cc1cc2c(cco2)c(=O)o1
|
|
|
248
|
COC(=O)Cc1cccnn1
|
|
|
249
|
COC[C@@H](C(OC)OC)O
|
|
|
250
|
|
|
|
251
|
C1COC[C@@H](N1)C(F)(F)F
|
|
|
252
|
CC1CCC2C(C1)NNS2
|
|
|
253
|
C(C(Br)(Br)Br)O
|
|
|
254
|
c1ccc(cc1)C2OCCO2
|
|
|
255
|
c1cc(c(nc1)n2cncn2)N
|
|
|
256
|
c1cc2c(cc1F)CCNC2
|
|
|
257
|
C1C2C(NC(=O)[NH]1)OCCN2
|
|
|
258
|
C1C2C(NC(N1)[O-])SNN2
|
|
|
259
|
COC(=O)CCc1c[nH]cn1
|
|
|
260
|
CC(C)(OC(C)(C)Cl)Cl
|
|
|
261
|
C[C@@H]1CC(N=C(O1)C=C)(C)C
|
|
|
262
|
CS(=O)(=O)c1nc(on1)N
|
|
|
263
|
CN1CCCN(C1(F)F)C
|
|
|
264
|
CCOC(=O)N1CCC=CC1
|
|
|
265
|
C(CS(=O)(=O)N)NC(=O)N
|
|
|
266
|
c1c2c(nc(n1)N)SCC2
|
|
|
267
|
COc1ccc(s1)SC
|
|
|
268
|
c1c[nH]c2c1NC(=O)CNC2=O
|
|
|
269
|
c1cc(sc1)c2c[nH]nc2
|
|
|
270
|
c1csc(n1)n2cnnc2
|
|
|
271
|
COC1=CCC2=C(C1)CCO2
|
|
|
272
|
C1CCN(C1)S(=O)(=O)N
|
|
|
273
|
c1c2c(c([nH]1)Br)CCS2(=O)=O
|
|
|
274
|
|
|
|
275
|
c1cc2c(nc1)onc2Cl
|
|
|
276
|
C1CC1C(=CC(=O)[O-])C2CC2
|
|
|
277
|
C1C[C@@H]2[C@@H](C2(Cl)Cl)OC1
|
|
|
278
|
CN(C)[C@@H](C#N)c1ccco1
|
|
|
279
|
C1CCC2C(SC(=O)S2)C1
|
|
|
280
|
CC[C@@]1(C=C[C@@](O1)(C)CC)C
|
|
|
281
|
CC(=O)N1CCN2C1CCN2
|
|
|
282
|
C/1C[C@H]2[C@@H](CC/C=C1)NC2=O
|
|
|
283
|
C[C@@H]1NC(=O)c2ccccc2O1
|
|
|
284
|
CC(=O)Oc1c(ccs1)N
|
|
|
285
|
c1ncn(n1)Sn2cncn2
|
|
|
286
|
c1cc2cccc3c2c(c1)CC3
|
|
|
287
|
c1nc2nc(nc(n2n1)N)[O-]
|
|
|
288
|
CN(C)C(=O)Nc1[n-]nnn1
|
|
|
289
|
C/C(=C/C(=O)[O-])/C(F)(F)F
|
|
|
290
|
C1CN2N(C1=O)CCCCC2
|
|
|
291
|
C=CCOc1cccnc1N
|
|
|
292
|
c1nnc(s1)NCCC#N
|
|
|
293
|
Cc1nc(c2cccn2n1)Cl
|
|
|
294
|
Cc1c(scn1)OC(=O)C
|
|
|
295
|
CCn1c2c(nc1Cl)CCC2
|
|
|
296
|
c1cc2c3c(c1)CC[C@@H]3CCC2
|
|
|
297
|
c1cc2ccnn2c(c1)Br
|
|
|
298
|
c1cn2c(c1CO)[C@@H](CC2)O
|
|
|
299
|
CC(=O)[C@@H](C1CCCCC1)O
|
|
|
300
|
Cn1cnnc1SCC#C
|
|
|
301
|
CC1(C(=O)N2CCOC2=N1)C
|
|
|
302
|
c1cc(sc1)Cc2cccs2
|
|
|
303
|
|
|
|
304
|
c1csc2c1NC(=O)CCC2
|
|
|
305
|
C1CO[C@@H](CO1)C(F)(F)F
|
|
|
306
|
COC(=O)C1CSCCC1=O
|
|
|
307
|
CSC1=NNC2=NCCCN21
|
|
|
308
|
Cc1c(nnc2c1c(n[nH]2)N)C
|
|
|
309
|
c1cnc(c2c1occ2)Cl
|
|
|
310
|
CN1CNC(=O)c2c1n[nH]n2
|
|
|
311
|
Cc1c2c(n[nH]1)COC(=O)N2
|
|
|
312
|
COC1=NC=CC[C@@]1(F)Br
|
|
|
313
|
c1csc2c1C(=O)CCC2
|
|
|
314
|
c1nc-2[nH]c(c(nc2n1)N)[O-]
|
|
|
315
|
c1cc2c(c3c1non3)nns2
|
|
|
316
|
CCOC(=O)c1cn[nH]c1Cl
|
|
|
317
|
c1c2nnnn2c(cn1)Cl
|
|
|
318
|
CO[C@@H]1C=C[C@@H]([C@@H](O1)CO)O
|
|
|
319
|
c1c[nH]c2c1c(ncc2)Cl
|
|
|
320
|
c1cn[nH]c1c2ccsc2
|
|
|
321
|
CCC(=O)Oc1c(n[nH]c1N)C
|
|
|
322
|
CC(=O)OC1C2C=CC1C=C2
|
|
|
323
|
CCO[C@@]1(CC=CC=C1)I
|
|
|
324
|
C1C[C@@H]2C[C@H]1C3C2SC(C3F)F
|
|
|
325
|
CCCn1c(ccn1)C2CC2
|
|
|
326
|
Cc1[nH]c(=O)c2c(n1)CCC2
|
|
|
327
|
C1CCC(=C2CCCC2=O)C1
|
|
|
328
|
Cc1nnc(o1)SCC#C
|
|
|
329
|
C1C[C@@H]2C(=O)NCC(=O)N2C1
|
|
|
330
|
Cn1c2c(sc1=O)CCC2
|
|
|
331
|
Cc1cc(sc1CC#N)C
|
|
|
332
|
c1ccc(cc1)[C@H]2C(=O)NOC2=O
|
|
|
333
|
Cc1cc(=O)c2ccccc2o1
|
|
|
334
|
C(CNCC(F)(F)F)C#N
|
|
|
335
|
c1c(snn1)c2csnn2
|
|
|
336
|
CN(C)c1c(ccs1)OC
|
|
|
337
|
C1CCC2C(C1)[C@@H]3CC[C@H]2NC3=O
|
|
|
338
|
CC1(Oc2ccccc2O1)C
|
|
|
339
|
CC1(OC[C@H]([C@@H](CO1)O)O)C
|
|
|
340
|
C(C(F)(F)S(=O)(=O)[O-])(F)F
|
|
|
341
|
COC(=O)NS(=O)(=O)OC
|
|
|
342
|
c1cc([nH]c1)c2[nH][nH]c(=O)n2
|
|
|
343
|
CC1NC(C(NN1)C(=O)N)[O-]
|
|
|
344
|
c1cnoc1c2ccsc2
|
|
|
345
|
CC1=CNC(=O)CC(C1)(C)C
|
|
|
346
|
c1cc(sc1)[C@H]2CC=NC=C2
|
|
|
347
|
C1CC2(C1)CC2(Br)Br
|
|
|
348
|
C#CC1(CCCCCCC1)O
|
|
|
349
|
COc1ccc(cc1C#C)F
|
|
|
350
|
c1cc(c2c(c1)OCCC2)O
|
|
|
351
|
c1ccc(cc1)c2cncs2
|
|
|
352
|
C1CCC2C(C1)C(=CN=CO2)O
|
|
|
353
|
C(CC(Cl)(Cl)Cl)C#N
|
|
|
354
|
c1cc2c(=O)[nH]c3c(n2c1)ccs3
|
|
|
355
|
Cc1c(non1)c2[n-]nnn2
|
|
|
356
|
c1ccc2c(c1)nnn2CF
|
|
|
357
|
Cc1nnc2n1nc(s2)C
|
|
|
358
|
COC1=C(C(C1(F)F)(F)F)OC
|
|
|
359
|
C1(=O)[NH]C(=O)N2N1[C@@H](NC2=O)O
|
|
|
360
|
C1CN2C(CN1)CNC2CL
|
|
|
361
|
C1CCC2C(C1)N[C@@H]3CCN2C3
|
|
|
362
|
c1ccc2c(c1)[S@@](=O)C[S@@]2=O
|
|
|
363
|
c1c2c(c(s1)C#N)OCCO2
|
|
|
364
|
c1cc(sc1)c2nnco2
|
|
|
365
|
CN(C)c1c(ccs1)SC
|
|
|
366
|
Cc1c(c(sn1)NC)C#N
|
|
|
367
|
CC(C)CO[C@@H]1CCC=CO1
|
|
|
368
|
c1csc2c1NCCNC2=O
|
|
|
369
|
Cc1nnc2n1N=C(CS2)C
|
|
|
370
|
c1cc(oc1)c2nnc(o2)[O-]
|
|
|
371
|
COc1c2cc[nH]c2[nH]c(=O)n1
|
|
|
372
|
c1c2c(csc2sc1Br)Br
|
|
|
373
|
CNc1cnnc2c1cccc2
|
|
|
374
|
c1c(cnc2c1non2)Br
|
|
|
375
|
c1ccc2c(c1)nc(c(=O)o2)N
|
|
|
376
|
c1c2c(cs1)OCCCO2
|
|
|
377
|
CCc1cc(cc([o+]1)CC)C
|
|
|
378
|
c1cc(c2c(c1)ncs2)N
|
|
|
379
|
Cn1c(ncn1)C(=O)C2CC2
|
|
|
380
|
c1cnn(c1)CN2CCCC2
|
|
|
381
|
CC(C)(c1cccn1C=C)O
|
|
|
382
|
CCOc1c(nc(o1)C#N)C
|
|
|
383
|
CCCOC(=O)n1cccc1
|
|
|
384
|
c1ccc2c(c1)NC=CN2CCO
|
|
|
385
|
C1[C@@H]2C[C@@]([C@H]1C=C2)(C#N)Cl
|
|
|
386
|
C[C@H]1CC(=O)c2ccsc2S1
|
|
|
387
|
c1ccc(cc1)[C@@H]2CC(=O)NC2
|
|
|
388
|
CN1CC(N(C(=O)C1=O)C)CL
|
|
|
389
|
c1csc2c1ncnc2N
|
|
|
390
|
C[C@@]1(C(=N1)N(C)C)C(=O)OC
|
|
|
391
|
C=Cn1cccc1c2ccco2
|
|
|
392
|
CC1=C2CCCC[C@@H]2COC1=O
|
|
|
393
|
c1ccc(cc1)N2CCOC2=O
|
|
|
394
|
c1coc2c1[nH]c(c2)C(=O)[O-]
|
|
|
395
|
C(COCCOCCO)O
|
|
|
396
|
|
|
|
397
|
C1C=CN(C(=O)N1CO)CO
|
|
|
398
|
CCOSC1CCCCC1
|
|
|
399
|
CNC1=N[C@@H]2CCCC[C@@H]2O1
|
|
|
400
|
c1cc(c2c(c1)NCCO2)N
|
|
|
401
|
c1csc2c1c3c(s2)ccs3
|
|
|
402
|
C1CNC(=O)[C@@H]2[C@H]1CNC2=O
|
|
|
403
|
Cc1c2cccnc2sn1
|
|
|
404
|
C1=N[C@@H]2[C@@H](N1)NC(=NC2=O)[NH-]
|
|
|
405
|
c1cc(sc1)c2[n-]nnn2
|
|
|
406
|
c1cc(c2c(c1)non2)CO
|
|
|
407
|
c1cc2c(nc1)SCCN2
|
|
|
408
|
c1nnc2n1NC(=O)CS2
|
|
|
409
|
C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)O1)O3
|
|
|
410
|
CC(=O)Nc1c(cn[nH]1)C#N
|
|
|
411
|
|
|
|
412
|
|
|
|
413
|
CC1(CCCC2C1NOC2)C
|
|
|
414
|
c12c(nnnc1snn2)O
|
|
|
415
|
c1c(c(n[nH]1)n2cnnc2)N
|
|
|
416
|
C=Cc1nc(cs1)C(=O)[O-]
|
|
|
417
|
C1CCC2=C(C1)CCCCO2
|
|
|
418
|
Cc1c(c(n(n1)C)Cl)C#N
|
|
|
419
|
c1csc(n1)N2CCCC2
|
|
|
420
|
CC1=C(CCOC1)CC(=O)N
|
|
|
421
|
Cc1[nH]c2c(n1)C(=O)CCC2
|
|
|
422
|
c1ccc2c(c1)c(=O)ccs2
|
|
|
423
|
CSc1cc2ccsc2s1
|
|
|
424
|
c1ccc(cc1)c2cccs2
|
|
|
425
|
c1cc(c2nncn2c1)Cl
|
|
|
426
|
CS(=O)(=O)Nc1ncccn1
|
|
|
427
|
c1cc2ccn3c2c(c1)CCC3
|
|
|
428
|
c1c([nH]nn1)SCC(=O)N
|
|
|
429
|
c1cc2c(nc1)nsc2Br
|
|
|
430
|
C1CC[C@@H]2[C@@H](C1)OCCCO2
|
|
|
431
|
Cc1nnc2n1CCCCC2
|
|
|
432
|
C=CCc1cc(ccc1O)O
|
|
|
433
|
C1CC(OC1)(C2CC2)C3CC3
|
|
|
434
|
Cc1c2c(c(cs2)Br)sn1
|
|
|
435
|
C1Cc2c(non2)C(=O)NC1
|
|
|
436
|
c1nc2c3n1CCN=C3NC=N2
|
|
|
437
|
c1cc(=O)n(nc1)CC(=O)[O-]
|
|
|
438
|
c1ccc2c(c1)cccc2Cl
|
|
|
439
|
CC(C)[C@@H]1n2cccc2C(=O)O1
|
|
|
440
|
CSc1c(cccn1)C#N
|
|
|
441
|
c1ccc(cc1)CS(=O)(=O)[O-]
|
|
|
442
|
CC(=O)n1c(ncn1)SC
|
|
|
443
|
CCOSN1CCOCC1
|
|
|
444
|
c1cc2c(c(c1)F)C(=O)CC2
|
|
|
445
|
[H]/N=c/n(nc(s1)Br)CC=C
|
|
|
446
|
Cc1c(csn1)C(=O)NC
|
|
|
447
|
c1ccc2c(c1)C(=O)OCS2
|
|
|
448
|
Cn1c2c(cn1)nc[nH]c2=O
|
|
|
449
|
CCOC(=O)[C@@H](CC#N)C#N
|
|
|
450
|
Cc1[nH]c(=O)c2c(n1)[nH]cn2
|
|
|
451
|
Cc1nc(c(o1)N(C)C)C#N
|
|
|
452
|
C1CC(OC1)CNC2=NCCO2
|
|
|
453
|
c1ccc2c(c1)CC(=O)NC=C2
|
|
|
454
|
C1CNC-2NCN3C(C12)NN[NH]3
|
|
|
455
|
CC(=O)c1coc(cc1=O)O
|
|
|
456
|
Cc1c2c(ncnc2on1)N
|
|
|
457
|
C1COC2(O1)C[C@@H]3[C@@H]2CC=C3
|
|
|
458
|
c1c2c(cc3c1OCO3)nn[nH]2
|
|
|
459
|
c1cc(oc1)S(=O)(=O)CC#N
|
|
|
460
|
COc1c2cn[nH]c2ncn1
|
|
|
461
|
CC(=O)NCCn1cccn1
|
|
|
462
|
C[C@@H]1[C@@H]([C@H]([C@@H](C(=N1)CO)O)O)O
|
|
|
463
|
c1c(=O)cc(n2c1CCC2)O
|
|
|
464
|
Cc1cc(n2c(n1)nnn2)[O-]
|
|
|
465
|
CN1CCC2NNCN2C1=O
|
|
|
466
|
C1NC2C(C(N1)N)NC(=O)C2
|
|
|
467
|
CC(=O)N1CCCC[C@H]1C#C
|
|
|
468
|
CN1C(NNN1)C(F)(F)F
|
|
|
469
|
Cc1cc(n(n1)S(=O)(=O)C)C
|
|
|
470
|
[H]/N=c/n(ccs1)CC(=O)[O-]
|
|
|
471
|
CN1CCC=CC2C1CCCC2
|
|
|
472
|
C(#N)c1c(c(ns1)Cl)Cl
|
|
|
473
|
C1CCC(C1)c2nnc(o2)N
|
|
|
474
|
c1ccc2c(c1)nc3n2C=CC3
|
|
|
475
|
C1CSc2c(sc(=O)s2)S1
|
|
|
476
|
c1nc2n(n1)C[C@@H](CS2)O
|
|
|
477
|
c1ccn(c1)c2nncs2
|
|
|
478
|
C1CCC2C(C1)[C@@H]3C[C@]2(C=C3)CO
|
|
|
479
|
CS(=O)(=O)Oc1ccccn1
|
|
|
480
|
c1csc2c1c(ncn2)N
|
|
|
481
|
|
|
|
482
|
Cc1cc2c(cco2)c(=O)n1N
|
|
|
483
|
CC1=C(CC(=O)N1)C(=O)OC
|
|
|
484
|
c1c[nH]c2c1cc3c(c2)OCO3
|
|
|
485
|
c1ccc2c(c1)c(cc(=O)[nH]2)N
|
|
|
486
|
c1ccc2c(c1)n3c(s2)nnn3
|
|
|
487
|
|
|
|
488
|
CCCc1c(snn1)CC
|
|
|
489
|
CSc1nnc2n1[nH]cn2
|
|
|
490
|
CCO[C@@H](C=C)n1cncn1
|
|
|
491
|
Cc1c(nn2c(n1)nnn2)C
|
|
|
492
|
CC(=O)[C@@H]1C[C@H]2CC[C@@H]1C=C2
|
|
|
493
|
C1C[C@@H](C=C1)O[C@H]2CCC=C2
|
|
|
494
|
CCc1nc(c(o1)C)SC
|
|
|
495
|
CCOC(=O)c1c(onn1)C
|
|
|
496
|
CC1(OC[C@@H](O1)CC(=O)N)C
|
|
|
497
|
C1COCCN1C(=O)CC#N
|
|
|
498
|
C1CCC(CC1)(O)O[S@@](=O)O
|
|
|
499
|
C1C[C@H]2[C@@H]3C=C[C@H]([C@@H]1C2=O)O3
|
|
|
500
|
CCCC[C@@H](CC)C1=NCCO1
|
|
|
501
|
Cc1c-2ccocc2oc1=O
|
|
|
502
|
c1cc(nc2c1n[n-]n2)Cl
|
|
|
503
|
CCc1c(nccn1)SC
|
|
|
504
|
Cc1cc(nn2c1nnc2)O
|
|
|
505
|
C1C(C(C2C(C1F)N[NH]N2)N)F
|
|
|
506
|
CC(C)C[C@@H](C(F)(F)F)N
|
|
|
507
|
CN1CCN(c2c1c(=O)c2=O)C
|
|
|
508
|
c1(c(nnc(n1)Cl)Cl)Cl
|
|
|
509
|
c1csc2n1c(=O)[nH]c(=O)n2
|
|
|
510
|
C(C1[N-]NNN1)C2[N-]NNN2
|
|
|
511
|
CC1=CC(=O)N=[S@@](=O)(O1)O
|
|
|
512
|
C[C@@H]1CN([C@@H](C2=C1N=CC2)C)C
|
|
|
513
|
CN1C2C(NCCN2)N(C1=O)C
|
|
|
514
|
Cc1cc(c(nn1)C)SC
|
|
|
515
|
C1CC=CC2(C=C1)OCCO2
|
|
|
516
|
[C@@H](C(=O)N)(C(BR)(BR)BR)O
|
|
|
517
|
C1CC2C3C(CO2)CCCC3C1O
|
|
|
518
|
Cc1c(c[nH]n1)S(=O)(=O)[O-]
|
|
|
519
|
CCSc1ncnc(n1)N
|
|
|
520
|
C=CCNC(=O)n1ccnc1
|
|
|
521
|
CC1=CC(=NS(=O)(=O)O1)[O-]
|
|
|
522
|
c1cc2c(cc1O)COC2=O
|
|
|
523
|
c1c(non1)c2c(non2)N
|
|
|
524
|
c1ccc(cc1)c2cscn2
|
|
|
525
|
c1cncc2c1nc(o2)Cl
|
|
|
526
|
C#C[C@@]1(C=C[C@H]2CO[C@@H]1O2)O
|
|
|
527
|
C=CC[C@@H]1CCCCC(=O)N1
|
|
|
528
|
Cn1cc(cn1)S(=O)(=O)N
|
|
|
529
|
c1cc(c(nc1)n2cccn2)N
|
|
|
530
|
Cn1c(=O)c(c(s1)Cl)C#N
|
|
|
531
|
Cc1c(cnc(n1)C)C(=O)C
|
|
|
532
|
CC1C2C(NN1C)CCOC2=O
|
|
|
533
|
c1ccc2c(c1)NCNS2(=O)=O
|
|
|
534
|
Cc1cc(=O)[nH]c2c1CCO2
|
|
|
535
|
c1c2c(co1)[nH]c(=O)c(=O)[nH]2
|
|
|
536
|
CNC(=O)Oc1ccccc1
|
|
|
537
|
c1c2c(nc(nn2cn1)Cl)Cl
|
|
|
538
|
c1cc(sc1)c2c(non2)N
|
|
|
539
|
c1nc(no1)c2c(non2)N
|
|
|
540
|
COC1=NN=C(CC1=O)Cl
|
|
|
541
|
|
|
|
542
|
CS(=O)(=O)Nc1[n-]cnn1
|
|
|
543
|
COc1ccc2nnnn2n1
|
|
|
544
|
CCC(=O)Cc1cnccn1
|
|
|
545
|
CCOC(=O)CC/C=C/C#C
|
|
|
546
|
C1[C@@H]2C=C[C@H]1[C@@H]3[C@H]2COC3=O
|
|
|
547
|
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)N)O)O)O
|
|
|
548
|
c1ccn(c1)c2c(ccs2)C#N
|
|
|
549
|
c1cc(sc1)c2ccncn2
|
|
|
550
|
C[C@@H](C[S@@](=O)[O-])C(=O)[O-]
|
|
|
551
|
c1ccc2c(c1)n3cccc3s2
|
|
|
552
|
Cc1cc(cc([o+]1)C)SC
|
|
|
553
|
C=CCNc1cn[nH]c(=O)n1
|
|
|
554
|
CC(C)C1OCCCCCO1
|
|
|
555
|
c1cncc2c1sc(n2)Cl
|
|
|
556
|
c1cc2c(c(n[nH]c2=O)[O-])nc1
|
|
|
557
|
c1ccc2c(c1)NS(=O)(=O)N2
|
|
|
558
|
Cc1c(c(n[nH]1)C)NC(=O)C
|
|
|
559
|
COC(=O)C1=C(CCCC1)N
|
|
|
560
|
c1ccc(cc1)c2nncnn2
|
|
|
561
|
C1CN[C@@H](CN1)C(F)(F)F
|
|
|
562
|
c1cc(c(nc1)c2ccco2)N
|
|
|
563
|
c1cc([nH]c1)C(=O)c2ccc[nH]2
|
|
|
564
|
c1cc(=O)oc2c1CCCC2
|
|
|
565
|
Cc1cc(=O)[nH]c(n1)C2CC2
|
|
|
566
|
c1cc(sc1)Cc2[n-]nnn2
|
|
|
567
|
CCc1cc2cnsc2s1
|
|
|
568
|
C1C[C@@H](OC1)c2nc([nH]n2)N
|
|
|
569
|
CC1=C(CCC1(C)C)C(=O)[O-]
|
|
|
570
|
C1CC1NC(=O)C2(CC2)C#N
|
|
|
571
|
CC(=O)NCCc1c[nH+]c[nH]1
|
|
|
572
|
c1[nH]c2c(n1)c(nnc2N)N
|
|