idx int64 0 3.75M | smiles stringlengths 1 142 | homolumogap float64 0.38 47 ⌀ |
|---|---|---|
100 | OCCC[C@H]1C=C(F)C=NC1=O | 4.410966 |
101 | Br[C]1C=N[C@H]2C(=C1)N=C([N]C2=O)C | 3.444961 |
102 | O=C1C=CN=C2[C@H]1OCCO2 | 4.427292 |
103 | [O][N]/C=C/1\C=CN=C2[C@H]1OCCO2 | 2.786446 |
104 | O=C1C=CN[C@@H]2N1N[C@@H](C2)c1ccncc1 | 4.879001 |
105 | O=C1C=CN[C@@H]2N1N[C@@H](C2)c1cccnc1 | 4.821857 |
106 | O=C1C=CN[C@@H]2N1N[C@@H](C2)c1ccccn1 | 4.685801 |
107 | OC(=N)/C=C/c1cnn2c1nccc2 | 3.855853 |
108 | N[C@H]1NNC[C@H]1C(=O)c1cccnc1 | 3.940209 |
109 | C1CC[C@@H](NC1)c1ccc(o1)N1CCCCC1 | 5.71167 |
110 | C1CC[C@@H](NC1)c1ccc(o1)N1CCCC1 | 5.610988 |
111 | O=N(=O)c1ccc(o1)[C@H]1CCCCN1 | 3.893949 |
112 | CN(c1ccc(o1)[C@H]1CCCCN1)C | 5.717112 |
113 | Cc1c(oc2c1cccc2)[C@H]1CCCCN1 | 5.344316 |
114 | CCN(c1ccc(o1)[C@H]1CCCCN1)CC | 5.61643 |
115 | CC(=O)OCc1ccc(o1)[C@H]1CCCCN1 | 5.902149 |
116 | OC[C@H]1C[C@H](O)CCN1C(=O)OC(C)(C)C | 7.570207 |
117 | CCCc1ccc(o1)[C@H]1CCCCN1 | 6.163379 |
118 | OC1=NN[C@@H]2[C@@H]1CN(CC2)Cc1ccccc1 | 5.308941 |
119 | CN[C@H](c1c[nH]c2-c(c1)ccn2)CO | 4.078987 |
120 | COC(=O)C[C@@H](c1c[nH]c2-c(c1)ccn2)N | 4.06266 |
121 | OC(=O)[C@@](c1c[nH]c2-c(c1)ccn2)(N)C | 4.03817 |
122 | N[C@H](c1c[nH]c2-c(c1)ccn2)Cc1ccncc1 | 4.032727 |
123 | CN[C@H](c1c[nH]c2-c(c1)ccn2)C | 4.03817 |
124 | OCCCC[C@@H](c1c[nH]c2-c(c1)ccn2)N | 4.027285 |
125 | CCCC[C@@H](c1c[nH]c2-c(c1)ccn2)N | 4.068102 |
126 | OC(=O)CCC[C@@H](c1c[nH]c2-c(c1)ccn2)N | 4.057218 |
127 | C1CN[C@@H](CO1)c1c[nH]c2-c(c1)ccn2 | 4.06266 |
128 | C1CN[C@H](CN1)c1c[nH]c2-c(c1)ccn2 | 4.065381 |
129 | OC(=O)CC[C@@H](c1c[nH]c2-c(c1)ccn2)N | 4.021843 |
130 | c1cc2-c(n1)[nH]cc(c2)[C@@H]1CN1 | 4.051775 |
131 | C1CC[C@@H](NC1)c1c[nH]c2-c(c1)ccn2 | 4.081708 |
132 | N[C@H](C(F)(F)F)c1c[nH]c2-c(c1)ccn2 | 4.054496 |
133 | OCCC[C@@H](c1c[nH]c2-c(c1)ccn2)N | 4.032727 |
134 | COC(=O)[C@@H](Cc1cnc2c(c1)cc[nH]2)N | 5.151115 |
135 | OC(=N)/C=C/c1cnc2c(c1)cc[nH]2 | 4.435456 |
136 | C[C@@H](c1ccc(cc1)O)/N=C(\C(C)(C)C)/O | 5.804188 |
137 | O=C1[CH]N=C(N=C1)[C]1CCNCC1 | 3.249039 |
138 | O=C1[CH]N=C(N=C1)[C]1CCCCN1 | 3.434077 |
139 | OC1=NCC[C@H](N1)C1CC1 | 7.725312 |
140 | OC1=NCC[C@H](N1)C1CCCC1 | 7.442314 |
141 | OC1=NCC[C@H](N1)C1CCCCC1 | 7.510342 |
142 | OC1=NN[C@@H](CC1)c1cncnc1 | 4.400081 |
143 | [NH]C1=NC=C([CH]N1)[C@@H]1C=CC(=O)N=N1 | 3.251761 |
144 | O=C1C=C[C@H](N=N1)c1cnc(nc1)C | 3.529317 |
145 | OC1=NN[C@@H](CC1)c1cnc(nc1)C1CC1 | 4.470831 |
146 | Nc1cncc(c1)[C@@H]1C=CC(=O)N=N1 | 3.480336 |
147 | Fc1cccc(n1)[C@@H]1C=CC(=O)N=N1 | 3.583739 |
148 | Fc1ccc(nc1)[C@@H]1C=CC(=O)N=N1 | 3.583739 |
149 | OC(=O)[C@@H]1C=CC2=NC=CC(=O)C2=C1 | 3.455846 |
150 | CSC1=N[CH][C@@H]2C(=N1)[N]C(=O)OC2=O | 4.046333 |
151 | C[C@@H]1CC[C@H]2[C@H](N1)N(CC#C)C(=O)OC2=O | 6.201475 |
152 | CCCN1C(=O)OC(=O)[C@@H]2[C@@H]1N[C@H](C)CC2 | 6.26134 |
153 | C[C@@H]1CC[C@H]2[C@H](N1)N(C(C)C)C(=O)OC2=O | 6.302157 |
154 | O=C1OC(=O)N([C@@H]2[C@@H]1CCCN2)C(C)C | 6.370185 |
155 | ClC1=NC(=C)C(=O)N=C1 | 3.542922 |
156 | N1NN[C](N1)C1=NC=C[CH]1 | 4.381033 |
157 | OB([C@@H]1[CH]c2ccccc2[N]C1=O)O | 3.069444 |
158 | N#CC1=CC2=NC=CC(=O)[C@H]2C=C1 | 3.314347 |
159 | COC(=O)[C@@H]1C(=O)C=CN=C1OC | 4.582397 |
160 | N#C/C(=C\c1c(C)noc1C)/C(=O)O | 4.438177 |
161 | N#C[C@H]1C(=NN[C@@H]1c1ccccc1Cl)O | 5.298057 |
162 | N#C[C@H]1C(=NN[C@@H]1c1ccc(cc1)Cl)O | 5.385133 |
163 | OC[C@H]1NN[C@@H](C1)c1ccc(cc1)F | 5.937524 |
164 | CC1=NC(=S)[C@H]2C(=N1)ON=C2 | 3.240876 |
165 | SC1=NCN[C@@H]2[C@@H]1CNO2 | 6.155215 |
166 | O=C1[N]C2=NC=C[CH][C@@H]2C=C1N | 3.287135 |
167 | O=C1[N]C=N[C]([C@@H]1N(=O)=O)C(F)(F)F | 4.021843 |
168 | O=C1C=C2[C@]3(O1)C[C@H](C=C2)[N@]1[C@]3(C)CCCC1 | 3.719796 |
169 | OCC1(C/N=C(\C=C\c2cscc2)/O)CC1 | 4.530696 |
170 | OCC1(CC1)C/N=C(\[C@@H]1C=CC(=O)N=N1)/O | 3.578297 |
171 | O/C(=N/CC1(O)CCCC1)/[C@@H]1C=CC(=O)N=N1 | 3.570134 |
172 | O/C(=N/Cc1cscc1)/[C@@H]1C=CC(=O)N=N1 | 3.352443 |
173 | Cc1nc(on1)C/N=C(\[C@H]1C=CC=NC1=O)/O | 4.035448 |
174 | O/C(=N/Cc1onc(n1)C)/[C@@H]1C=CC(=O)N=C1 | 4.688522 |
175 | C[C@@H]1C[N@@]2[C](S1)[N][C@H]1[C@@H]2C(=NC(=O)N1C)O | 5.325268 |
176 | C/C=C/C(=N\Cc1noc(c1)C)/O | 5.668132 |
177 | O=C1C=C/C(=C/2\NNC[C@H]2c2ccncc2)/C=C1 | 3.423192 |
178 | O=C1C=C[C@H](N=N1)O[C@@H]1CCCNC1 | 3.20278 |
179 | O=C1C=C[C@H](N=N1)OCC1CCNCC1 | 3.29802 |
180 | O=C1C=C[C@H](N=N1)OC1CCNCC1 | 3.41775 |
181 | C[C@@H](CNC(=O)C(=O)Nc1cccc(c1)O)O | 4.563349 |
182 | OC(=O)[C@H]1[CH]N=C([N]C1=O)C1CC1 | 4.381033 |
183 | OC(=O)CCC1=C(C)N[C@H]2N(C1=O)N=C(C2)O | 4.917097 |
184 | COc1cc(F)ccc1[C@@H]1C=CC(=O)N=N1 | 3.556528 |
185 | COc1ccc(c(c1)F)[C@@H]1C=CC(=O)N=N1 | 3.499384 |
186 | CSc1ccc(cc1)[C@@H]1C=CC(=O)N=N1 | 3.366048 |
187 | CC(C1=N[CH][C@@H](C(=O)[N]1)CC(=O)O)C | 4.280351 |
188 | COC1=CC2=NC(=O)N(C(=O)[C@H]2C=C1OC)C | 4.0164 |
189 | COC(=O)/C(=C\c1csc(n1)C1CC1)/C#N | 3.96742 |
190 | O/C(=N/[C@@H]1CCCN=C1O)/[C@@H]1C=CC(=O)N=C1 | 4.225928 |
191 | Cc1ccc(o1)C(=O)/C=C/c1cc(C)cc(c1)C | 4.11164 |
192 | N#C/C(=C/c1ccc(c(c1)Cl)O)/C(=N\C)/O | 4.299399 |
193 | N#C/C(=C/c1ccc(c(c1)Cl)O)/C(=O)OC | 3.934766 |
194 | N#C/C(=C\c1cc(C)cc(c1)C)/C(=O)OC | 4.593282 |
195 | O/C(=N/C(c1ccccc1)(C)C)/[C@@H]1CCNN1 | 6.196032 |
196 | O/C(=N/C[C@@H]1CCC=CC1)/[C@@H]1C=CC(=O)N=C1 | 4.280351 |
197 | C/N=C(\C(=C\c1ccc(cc1)OCC#C)\C#N)/O | 3.956535 |
198 | COC[C@H](C/N=C(\[C@@H]1C=CC(=O)N=C1)/O)C | 4.593282 |
199 | Cc1cccc(c1)CC/C(=N\[C@H]1NNCC1)/O | 5.534796 |
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