Datasets:
aanyam
/
lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
3,233,046
COc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1
3,233,054
COc1ncc2nc(-c3cccs3)c(=O)n(C)c2n1
3,233,055
N#Cc1ccc(CN2CCCC3(CCN(C(=O)c4cnccn4)CC3)C2)cc1
3,233,067
COCCn1c(=O)c(-c2cccs2)nc2cncnc21
3,233,068
CN1CCN(c2ccnc(-c3ccc(N(C)C)cc3)n2)CC1
3,233,069
COc1ccc(CNc2ccnc(-c3ccc4c(c3)OCO4)n2)c(OC)c1
3,233,071
CN(Cc1ccco1)c1ccnc(-c2ccccc2C(F)(F)F)n1
3,233,078
Cc1cnc(CNc2ncncc2-c2ccoc2)cn1
3,233,085
Cn1cccc1C(=O)N1CCC[C@@]2(CCN(c3ccccc3)C2)C1
3,233,096
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3cccs3)c2n1
3,233,107
COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
3,233,109
CN(C)c1ccc(-c2nccc(NCCN3CCOCC3)n2)cc1
3,233,122
Cn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21
3,233,140
O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
3,233,145
c1cncc(-c2cncnc2NC2CCNCC2)c1
3,233,158
N#CCCn1c(=O)cnc2cnc(N3CCNCC3)nc21
3,233,162
CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C[C@H]3CCCO3)c2n1
3,233,164
COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21
3,233,166
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N(C)C)nc21
3,233,168
O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
3,233,173
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(-c3ccc(OC)cc3)c2n1
3,233,183
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCC#N)c3n2)CC1
3,233,191
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCc4ccccc4)c3n2)CC1
3,233,194
Cc1nc2cnc(N3CCOCC3)nc2n(CCc2ccccc2)c1=O
3,233,209
CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C3CC3)c2n1
3,233,212
COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(CCC#N)c2=O)cc1
3,233,220
Cc1nc2cnc(N(C)C)nc2n(Cc2ccc(F)cc2)c1=O
3,233,222
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1
3,233,225
N#Cc1cccc(-c2nccc(NCc3ccccc3)n2)c1
3,233,230
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCc3ccccc3)c2n1
3,233,237
Cn1cc(-c2nc3cncnc3n(C3CC3)c2=O)c2ccccc21
3,233,239
CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C)c2n1
3,233,246
COCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCN(C)CC3)nc21
3,233,255
Cc1nc2cnc(N3CCN(C)CC3)nc2n(Cc2ccc(F)cc2)c1=O
3,233,261
FC(F)(F)c1ccccc1-c1ccc2ncnc(NCc3cccnc3)c2c1
3,233,264
CN1CCN(c2ncc3nc(-c4ccc(F)cc4)c(=O)n(Cc4cccs4)c3n2)CC1
3,233,267
COCCn1c(=O)c(C)nc2cnc(N3CCN(C)CC3)nc21
3,233,272
CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
3,233,275
COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N(C)C)nc21
3,233,281
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(-c4ccccc4)c3n2)CC1
3,233,285
COc1cccc(Cn2c(=O)c(-c3cccc(C#N)c3)nc3cnc(Nc4ccccc4)nc32)c1
3,233,289
CN1CCN(c2ncc3ncc(=O)n(CCC#N)c3n2)CC1
3,233,291
CCNc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
3,233,299
Cn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21
3,233,310
COc1ccc(-c2nc3cnc(OC)nc3n(C[C@H]3CCCO3)c2=O)cc1
3,233,317
COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3cccs3)c2n1
3,233,328
O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1-c1ccccc1
3,233,346
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(CCC#N)c3n2)CC1
3,233,367
COc1ccccc1CN1CCC2(CC1)CCN(C(=O)c1ccncc1)CC2
3,233,368
CN1CCN(c2ncc3nc(CCc4ccccc4)c(=O)n(CCC#N)c3n2)CC1
3,233,378
CN(C)c1ccc(-c2cc(N(C)Cc3ccco3)ncn2)cc1
3,233,383
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C)c3n2)CC1
3,233,390
COCCn1c(=O)c(-c2ccccc2)nc2cnc(OC)nc21
3,233,397
COc1cccc(Cn2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)c1
3,233,408
N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
3,233,413
CCNc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1
3,233,418
COc1cccc(Nc2ncc3nc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)c1
3,233,428
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1cccs1
3,233,431
CCNc1ncc2nc(C)c(=O)n(C3CC3)c2n1
3,233,436
COc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
3,233,438
CCNc1ncc2ncc(=O)n(CCc3ccccc3)c2n1
3,233,441
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
3,233,455
CN(C)c1ccc(-c2cc(NCc3ccccc3)ncn2)cc1
3,233,459
COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(OCc3ccccc3)nc21
3,233,462
CCNc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
3,233,468
N#Cc1ccc(CN2CC[C@@]3(CCCN(S(=O)(=O)c4ccccc4)C3)C2)cc1
3,233,470
COc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C)c2n1
3,233,487
O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
3,233,492
Cn1c(=O)c(-c2cccs2)nc2cncnc21
3,233,494
COc1ncc2nc(-c3cccs3)c(=O)n(CCc3ccccc3)c2n1
3,233,495
N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCOCC3)nc21
3,233,503
COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(CCC#N)c2=O)cc1
3,233,510
COc1ncc2nc(-c3ccccc3)c(=O)n(C)c2n1
3,233,521
CC(=O)N1CCC2(CC1)CCN(C(=O)Nc1cccc(F)c1)CC2
3,233,529
CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
3,233,532
COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(Cc3cccs3)c2=O)cc1
3,233,539
Cc1nc2cnc(N3CCNCC3)nc2n(C2CC2)c1=O
3,233,540
O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1Cc1ccc(F)cc1
3,233,543
CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
3,233,557
O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc2n1-c1ccccc1
3,233,560
COc1ncc2nc(-c3ccccc3)c(=O)n(C3CC3)c2n1
3,233,573
CN(C)C(=O)c1ccc(-c2nccc(NCc3cccnc3)n2)cc1
3,233,575
O=c1c(-c2cccs2)nc2cnc(Oc3ccccc3)nc2n1C1CC1
3,233,582
CN1CCN(c2ncc3nc(-c4cc(F)cc(F)c4)c(=O)n(C4CC4)c3n2)CC1
3,233,598
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCOC)c2n1
3,233,600
COc1ccc(-c2nc3cnc(N(C)C)nc3n(C3CC3)c2=O)cc1
3,233,601
N#CCCn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc21
3,233,615
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccc(OC)cc3)c2n1
3,233,627
N#Cc1cccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c1
3,233,630
CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C3CC3)c2n1
3,233,643
N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(OCc3ccccc3)nc21
3,233,647
COCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCNCC3)nc21
3,233,648
COCCn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
3,233,649
N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)c1
3,233,652
CCNc1ncc2ncc(=O)n(C[C@H]3CCCO3)c2n1
3,233,657
O=c1c(-c2cccs2)nc2cncnc2n1C1CC1
3,233,662
c1ccc(CN2CC[C@@]3(CCCNC3)C2)cc1
3,233,667
O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CCOCC3)nc2n1C1CC1
3,233,671
N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21
3,233,675
COCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21