Datasets:
Lin-Glory
/
SemMol_datasets

Dataset card Data Studio Files
xet
Community
1
idx
int64
0
3.75M
smiles
stringlengths
1
142
homolumogap
float64
0.38
47
⌀
200
O/C(=N/[C@H]1NNCC1)/CCNc1ncccn1
5.093971
201
CSC[C@H]1NO/C(=C\2/C=CC=CC2=O)/N1
3.545643
202
N#C/C(=C\c1ccc(c(c1)Cl)O)/C(=N)O
3.904834
203
O/C(=N/Cc1noc(c1)C)/[C@@H]1C=CC(=O)N=C1
4.685801
204
C[C@H](C(=O)OCC)/N=C(\[C@H]1C=CC=NC1=O)/O
3.902113
205
CC[C@@H](C(C)C)/N=C(\[C@@H]1C=CC(=O)N=C1)/O
4.647705
206
Cc1cccc(c1)/N=C(\N[C@H]1NNCC1)/O
5.676295
207
O/C(=N/[C@@H]1CCNN1)/COc1ccc(cc1)F
4.908934
208
O=C([C@@H]1C=CC(=O)N=C1)/N=c/1\[nH][nH]cc1
4.691243
209
O/C(=N/C1CNNC1)/NNc1ccccc1
5.787862
210
O/C(=N/C1(C)CCCC1)/[C@@H]1C=CC(=O)N=C1
4.416408
211
O/C(=N/Cc1cnn(c1)C)/[C@H]1C=CC=NC1=O
3.542922
212
Cc1ccc(c(c1)C)/C=C/C(=O)c1cnn(c1)C
4.144294
213
N#Cc1cccc(c1)/C=C/C(=O)c1cnn(c1)C
4.465388
214
CC[C@H]1NN[C@@H](C1)/N=C(\c1ccc(nc1)C)/O
5.023222
215
CC([C@@H]1CCCN1C(=O)[C@@H]1C=CC(=O)N=C1)C
4.794646
216
CC([C@@H]1CCCN1C(=O)[C@H]1C=CC=NC1=O)C
4.125246
217
O=C(N(C1CC1)C)CN1CCC(=NC1=O)O
5.409623
218
CCN(CC/N=C(\[C@H]1C=CC=NC1=O)/O)CC
2.563312
219
CSC1=NC2=C[CH][C@H](C=C2C(=O)[N]1)N(=O)=O
3.390539
220
N=C(COC(C)C)NOCc1ccccc1F
5.703506
221
N#C/C(=C\c1ccc(c(c1)Cl)O)/C(=O)O
3.94293
222
N#C/C(=C\c1cc(C)cc(c1)C)/C(=O)O
4.215044
223
O/C(=N/C[C@H]1CCCCO1)/[C@@H]1C=CC(=O)N=C1
4.702127
224
CC([C@H]1NN[C@@H](C1)NC(=O)c1ccncc1)C
4.258582
225
Cc1cc(no1)C/N=C(\[C@H]1C=CC=NC1=O)/O
4.106198
226
C/N=C(\N[C@H]1[C@@H](O)Cc2c1cccc2)/O
5.621872
227
CO/N=C(\[C@H]1C=Nc2c(C1=O)cccc2)/O
3.708912
228
CCO/N=C(\[C@H]1C=Nc2c(C1=O)cccc2)/O
3.692585
229
CN1CC[C@H](C1)/N=C(\[C@@H]1C=CC(=O)N=C1)/O
3.439519
230
C[C@H](C(=O)OCC)/N=C(\[C@@H]1C=CC(=O)N=N1)/O
3.581018
231
CCOC(=O)[C@H](/N=C(\[C@@H]1C=CC(=O)N=C1)/O)C
4.696685
232
O/C(=N/Cc1cnn(c1)C)/[C@H]1C=CC(=O)N=C1
4.138852
233
COCCCC1=NC2=C(C(=O)[N]1)[CH][C@@H](C=C2)F
3.349721
234
F[C@@H]1[CH]C=C2C(=C1)C(=O)[N]C(=N2)C1CC1
3.379654
235
O=C1N=C([N][C]2[C@@H]1C1=C(S2)CCC1)C1CC1
3.738844
236
C/N=C(\CC/N=C(\[C@@H]1C=CC(=O)N=C1)/O)/O
3.404144
237
C/N=C(\CC/N=C(\[C@@H]1C=CC(=O)N=N1)/O)/O
3.338837
238
O/C(=N/C[C@@H]1CCNN1)/C=C/c1ccccc1
3.570134
239
CCCCOCC/N=C(\[C@@H]1C=CC(=O)N=C1)/O
4.699406
240
C[C@H]1NN[C@@H](C1)C(=O)OCc1cccnc1
5.259961
241
O=C(N(Cc1cocc1)C)[C@@H]1C=CC(=O)N=C1
4.500763
242
CN1CCC[C@H](C1)/N=C(\[C@@H]1C=CC(=O)N=C1)/O
3.591903
243
O/C(=N/C[C@@H]1CCCOC1)/[C@H]1C=CC=NC1=O
3.44224
244
C[C@@H]1C[C@H](NN1)/N=C(\c1cnsn1)/O
4.149736
245
O/C(=N/OCc1ccccc1)/[C@@H]1CNNN1
5.945688
246
N#Cc1cccc(c1)/N=C(\[C@@H](NC(=N)O)C)/O
5.015058
247
CCOC(=O)C/N=C(\[C@H]1C=CC=NC1=S)/O
3.069444
248
CC/N=C(\C=C\c1cc(Cl)ccc1OC)/O
4.190553
249
Fc1cccc(c1)/N=C(\NC1CNNC1)/O
5.654526
250
OC1=N[C@@H](N[C@@H]2[C@H]1SC=C2)c1cnccn1
4.500763
251
O=C1[N]C(=NC2=C[CH]C=C[C@H]12)c1cccc(n1)C
3.493942
252
OC1=N[C@@H](N[C@H]2[C@H]1CCCC2)c1ncccn1
4.742944
253
CC(CCC1=NC2=C[CH]C=C[C@@H]2C(=O)[N]1)C
3.594624
254
O/C(=N/C[C@H]1COCCO1)/[C@@H]1C=CC(=O)N=C1
4.361985
255
C[C@H]1NN[C@@H](C1)/C(=N\c1ncccc1O)/O
4.990568
256
C[C@H]1NN[C@@H](C1)/C(=N\c1cccc(n1)C)/O
5.123904
257
C[C@H]1NN[C@@H](C1)/C(=N\c1ncccc1C)/O
5.064039
258
C[C@H]1NN[C@@H](C1)/C(=N\CCc1ccccc1)/O
5.997389
259
C[C@H]1NN[C@@H](C1)/C(=N\c1ccccc1)/O
5.537517
260
O/C(=N/C[C@@H]1CCCOC1)/[C@@H]1C=CC(=O)N=C1
4.193274
261
C[C@H]1NN[C@@H](C1)/N=C(\Cc1ccc(cc1)F)/O
5.270845
262
F[C@@H]1[CH]C=C2C(=C1)C(=O)[N]C(=N2)C(C)C
3.363327
263
O=C1[N]C(=NC2=C[CH]S[C@H]12)c1ccco1
3.586461
264
O=C1[N]C(=NC2=C[CH]S[C@H]12)c1ccc(o1)C
3.425913
265
O=C1[N]C(=NC2=C[CH]S[C@H]12)C1CCCCC1
3.771498
266
OC1=N[C@@H](N[C@@H]2[C@H]1SC=C2)C1=N[CH]N[N]1
5.458604
267
ClCCCCC1=NC2=C[CH]C=C[C@@H]2C(=O)[N]1
3.63272
268
CCCC1=NC(=O)[C@@H]2[C]([N]1)SC(=C2CC)C
3.864017
269
C[C@H]1NN[C@@H](C1)/N=C(\c1cccc(n1)C)/O
4.604166
270
O=C([C@@H]1C=CC(=O)N=C1)/N=c\1/[nH][nH]c(c1)C
4.571513
271
C[C@H]1NN[C@@H](C1)/N=C(\Cc1cccc(c1)F)/O
5.575613
272
Cc1c/c(=N\C(=O)[C@@H]2C=CC(=O)N=N2)/[nH][nH]1
3.629999
273
O=C([C@H]1C=CC=NC1=O)N1CCSCC1
3.548365
274
O/C(=N/Cc1cc[nH]n1)/[C@H]1C=CC=NC1=O
3.907555
275
O/C(=N/Cc1n[nH]cc1)/[C@@H]1C=CC(=O)N=C1
4.615051
276
O/C(=N/Cc1cocc1)/[C@H]1C=CC=NC1=O
3.395981
277
O=C([C@@H]1C[C@H]1N(=O)=O)/N=C\1/C=NC=CC1=O
3.121146
278
O/C(=N/[C@H]([C@@H]1CCCO1)C)/[C@H]1C=CC=NC1=O
3.864017
279
C1NN[C@@H](C1)C/N=c/1\oc2c([nH]1)cccc2
5.047712
280
C1NN[C@@H](C1)CN[C]1N=C[N]c2c1ccs2
4.99601
281
O=C([C@H]1NNCC1)Oc1ccccc1N(=O)=O
3.450404
282
CC/N=C(\[C@@H]1C=C2C(=O)CCCC2=NC1=O)/O
3.616393
283
COc1ccc(cc1/C=C/C(=N)O)Cl
4.266745
284
O=C1C=C[C@H](C=N1)C(=O)N1C[C@H]2C[C@@H]1CC2
4.791925
285
C/N=C(\[C@@H](/N=C(\[C@@H]1C=CC(=O)N=C1)/O)C)/O
3.72796
286
OC(=N)C[C@@H]1[CH]c2ccccc2[N]C1=O
3.088492
287
Cc1ccc(o1)C(=O)/C=C/c1ccc(c(c1)C)C
4.03817
288
Fc1cccc(c1)C(=O)/C=C/c1csnn1
4.315726
289
COC(=O)/C(=C\c1cccc2c1OCO2)/C#N
3.613672
290
O=C(c1ccccc1)/C=C/c1csnn1
4.39736
291
O/C(=N/Cc1cccnc1)/NC1CNNC1
5.327989
292
O/C(=N/CCc1ccccc1)/NC1CNNC1
5.42595
293
O/C(=N/CCC(=O)N(C)C)/[C@@H]1C=CC(=O)N=C1
4.704848
294
CC[C@@H]1CCN(CC1)C(=O)[C@@H]1C=CC(=O)N=C1
4.783761
295
CC/N=C(\CN(C(=O)[C@@H]1C=CC(=O)N=C1)C)/O
4.772877
296
CSC[C@@H]1CC(=O)N(C(=O)N1C)C
6.010995
297
CSCC1=NC2=C[CH]C=C[C@H]2C(=O)[N]1
3.268087
298
O=C(/N=C/1\C=NC=CC1=O)C/N=C(\C1CC1)/O
2.974204
299
C/N=C(\Nc1ccc2c(c1)[N]C(=O)[N]2)/O
2.658552