CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
665,157
|
CC(=O)NCC/N=C(\C)c1sc2ccccc2c1O
|
665,158
|
O=C(CSc1nc2ncc(Br)cc2[nH]1)Nc1ccc2c(c1)OCO2
|
665,159
|
CCOC(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1
|
665,178
|
CCOC(=O)c1sc(NC(=O)CSc2n[nH]c(-c3ccccc3)n2)c(C#N)c1C
|
665,180
|
CCCCC(=O)Nc1ccc2oc(-c3cccnc3)nc2c1
|
665,185
|
Cc1ccc(S(=O)(=O)c2c(N)n(C)c3nc4ccccc4nc23)cc1
|
665,186
|
CCn1c(=O)c(C(C)=O)nc2ccccc21
|
665,193
|
COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccco3)C3CCCCC3)cc2c1
|
665,195
|
CCn1c(COc2ccc(C)cc2)nnc1SCC(=O)C(C)(C)C
|
665,197
|
CCOc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)C2CCCO2)cc1
|
665,203
|
COc1ccc2nc(CC(C)(C)CC(=O)O)c[n+]([O-])c2c1
|
665,205
|
O=C(O)c1ccc(S(=O)(=O)Nc2ccc(F)c(Cl)c2)cc1
|
665,206
|
CCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)Cc1ccc(OC)cc1
|
665,212
|
CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccco1
|
665,213
|
Cc1cc2nc(NC3=NCN(CCCN4CCOCC4)CN3)nc(C)c2cc1C
|
665,215
|
COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)c2cccnc2)cc1
|
665,224
|
CC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12
|
665,240
|
CCn1nc(-c2ccccc2)c2nc3ccccc3nc21
|
665,245
|
CCOc1cc(C(=O)N(C)Cc2cc3cc(OC)ccc3[nH]c2=O)cc(OCC)c1OCC
|
665,254
|
COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccn3)c3ccccc3)cc2c1
|
665,255
|
CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
|
665,258
|
COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccc(C)cc1
|
665,259
|
COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccccn3)C3CCCCC3)cc2c1
|
665,265
|
Cc1cc(OCc2nn[nH]n2)c2c(C)c(Cc3ccccc3)c(=O)oc2c1
|
665,266
|
Cc1cc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)n2c(nc3ccccc32)c1C#N
|
665,268
|
CCn1nc(NC(=O)c2ccccn2)c2cc3cccc(C)c3nc21
|
665,274
|
CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCCC(C)C1
|
665,278
|
COc1cc2c(cc1OC)-c1cc(NCc3ccccn3)nc(=O)n1CC2
|
665,282
|
COc1ccc(CC(=O)N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(C)C)cc1
|
665,288
|
OCCN1CCN(c2nc(-c3ccccc3)c3cc(Cl)ccc3n2)CC1
|
665,290
|
Cc1c(C)c2cc(Cl)c(OCc3nn[nH]n3)cc2oc1=O
|
665,294
|
NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC12
|
665,296
|
Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1
|
665,302
|
O=C1NC(=O)[C@@H]2C3c4ccccc4C=CN3[C@H](C(=O)c3cccs3)[C@H]12
|
665,305
|
CCCC(=O)Nc1nn(C)c2nc3cc(C)ccc3cc12
|
665,310
|
O=c1cc(CN2CCN(c3ccccc3)CC2)c2c(ccc3ccccc32)o1
|
665,332
|
Cc1cc(N2CCC(C)CC2)n2ncc(-c3ccccc3)c2n1
|
665,336
|
CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccn2)CC1
|
665,344
|
COc1ccc2nc3c(cc2c1)c(NC(=O)C1CCCO1)nn3CC(C)C
|
665,350
|
O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(Cl)cc1
|
665,352
|
COc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1
|
665,354
|
CCN(CC)C(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1
|
665,355
|
COCCNc1nc(-n2nc(C)cc2C)nc2sc3c(c12)CCCC3
|
665,361
|
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cc(C)ccc4nc3n(CC3CCCO3)c2=N)cc1
|
665,362
|
O=C1NCCCC1C(=O)Nc1ccccn1
|
665,363
|
CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3Cc2ccccc2)CO1
|
665,368
|
COc1ccc2[nH]c(=O)c(CN(C(=O)COc3ccccc3)C(C)C)cc2c1
|
665,375
|
Cc1cc(N2CCOCC2)n2nc(C)c(-c3ccccc3)c2n1
|
665,388
|
COC(=O)c1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCO)cc1
|
665,390
|
Cc1ccc2cc3c(NC(=O)c4ccco4)nn(C)c3nc2c1
|
665,392
|
CC(=O)c1c(COC(=O)c2cccnc2)nc2ccccc2[n+]1[O-]
|
665,393
|
Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SCC(N)=O)n23)CC(C)(C)OC4)n1
|
665,397
|
CCCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
|
665,406
|
COc1ccccc1NC(=O)C1CC(=O)OC1c1ccccc1
|
665,411
|
CCOC(=O)c1[nH]c2ccc(OCC)cc2c1NC(=O)CN1CCN(c2ccccc2)CC1
|
665,417
|
Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCc3nn[nH]n3)ccc12
|
665,418
|
CCCCC(=O)Nc1nn(CCC)c2nc3ccccc3cc12
|
665,419
|
COc1ccc(C)cc1NC(=O)CSc1nnc(COc2ccc(C)cc2)n1Cc1ccco1
|
665,421
|
Clc1ccc(C2=Nn3c(nnc3-c3n[nH]c4c3CCC4)SC2)cc1
|
665,431
|
O=C(c1ccc(Cl)cc1)C1C2C(=O)N(c3ccccc3)C(=O)C2C2CCCN21
|
665,434
|
Cc1cc(C)n(-c2nc(NCCO)c3c4c(sc3n2)CCCC4)n1
|
665,448
|
CCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
|
665,451
|
C1=C(c2ccc(-c3ccccc3)cc2)Nc2ncnn2C1c1ccco1
|
665,452
|
COC(=O)CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4
|
665,453
|
Cn1c(O)c(/C=N/C2C(=O)C3(C)CCC2C3(C)C)c(=O)n(C)c1=O
|
665,455
|
CCN(CC)C(=O)CSc1ncnc2c1cnn2Cc1ccccc1
|
665,460
|
Cc1oc(C)c2c(=O)ccc3c(c12)OC(N)=C(C#N)C3c1ccccc1Cl
|
665,492
|
COc1ccc(CCn2c(N)c(C#N)c3nc4ccccc4nc32)cc1OC
|
665,497
|
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccco3)c2=N)cc1C
|
665,500
|
COc1cccc2[nH]c3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)ncnc3c12
|
665,503
|
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1C
|
665,510
|
CCOc1ccccc1-c1nc(-c2cc3ccccc3nc2OC)no1
|
665,517
|
Cc1ccc2c(c1)c1ncnc(N3CCC4(CC3)OCCO4)c1n2C
|
665,518
|
Cc1cc(C)n(-c2nc(NCCCO)c3c4c(sc3n2)CCCC4)n1
|
665,532
|
COc1nc2ccccc2cc1-c1noc(-c2cccnc2)n1
|
665,540
|
Cc1ccc2c(c1)c1ncnc(N3CCN(c4ccccc4)CC3)c1n2C
|
665,544
|
COc1ccc2c(c1)c1ncnc(N(C)C)c1n2C
|
665,553
|
COc1ccc(S(=O)(=O)N(Cc2ccc(OC)c(OC)c2)Cc2ccco2)cc1
|
665,555
|
Cc1nc(SCC(=O)Nc2ccc(C)c(F)c2)c2oc3ccccc3c2n1
|
665,558
|
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2ncc(-c3ccccc3)c2n1
|
665,580
|
Cc1ccc2c(c1)c1ncnc(N3CCOCC3)c1n2C
|
665,583
|
CC(C)(C)OC(=O)N1CCC[C@H]1c1nnc(SCc2c(F)cccc2Cl)o1
|
665,589
|
CC(=O)c1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
|
665,595
|
O=C1CC(c2ccco2)Cc2nc(Nc3nc(-c4ccccc4)c4ccccc4n3)ncc21
|
665,596
|
CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1
|
665,598
|
COc1ccc2c(c1)c1ncnc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c1n2C
|
665,604
|
Cc1cc(N2CCCCC2)n2nc(C)c(-c3ccccc3)c2n1
|
665,607
|
Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(O)c1ccccc1
|
665,610
|
CCc1nc(SCC(=O)NCC2CCCO2)c2oc3ccccc3c2n1
|
665,618
|
CCN(CC)c1ccc(-c2nn3c(-c4n[nH]c5c4CCC5)nnc3s2)cc1
|
665,634
|
CCN(CC)c1nc2ccccc2nc1C(C#N)C(=O)NCCCOC
|
665,640
|
Cc1cc(C)n(-c2nc(NCC3CCCO3)c3c4c(sc3n2)COC(C)(C)C4)n1
|
665,641
|
COC(=O)Cc1nnc(NC(=O)c2ccccc2)s1
|
665,642
|
Cc1cc(C)n(-c2nc(NCC(C)O)c3c4c(sc3n2)CCCC4)n1
|
665,643
|
CSc1nnc2c3c4c(sc3nc(-n3nc(C)cc3C)n12)COC(C)(C)C4
|
665,652
|
COC(=O)CNC(=O)c1ccc(=O)oc1
|
665,653
|
COc1cc2c(cc1OC)-c1cc(Nc3ccc4c(c3)OCCO4)nc(=O)n1CC2
|
665,657
|
Cc1ccc2cc3c(NC(=O)CC(C)C)nn(C)c3nc2c1
|
665,658
|
COCCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
|
665,666
|
CCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.