Datasets:
aanyam
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lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
2,877,134
COc1cccc2c3c(c(C)nc12)CC(C)O3
2,881,968
OC1CN=C2CCCc3c2n(c2ccc(Cl)cc32)C1
2,893,257
CC1=C(C(=O)Nc2cc(C)ccn2)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1
2,893,866
O=C(c1ccco1)N1CCCC(c2ccccc2)C1
2,894,647
O=C(O)C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1
2,896,870
CCOc1ccc(N2C(=O)CC(N3CCN(c4ccccc4F)CC3)C2=O)cc1
2,899,073
Cc1ccc(C(=O)NCCNC(=O)CN2CCOCC2)cc1
2,900,011
OC(CN1C2=NCCN2c2ccccc21)c1ccccc1
2,901,229
CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccncc2)C2=C(CCCC2=O)N1
2,901,562
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
2,902,397
O=C(CCN1C(=O)C2CC=C(Cl)CC2C1=O)N1CCCCC1
2,906,351
CN1C(=O)C(Cc2c[nH]c3ccccc23)C(=O)N(C)C1=O
2,908,004
Fc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1
2,911,138
CN1CCCC(OC(=O)c2ccccc2Cl)C1
2,913,271
CC1(C)CC(=O)C2=C(C1)OC(c1ccncc1)C(C#N)=C2N
2,914,978
O=C(CCCOc1ccccc1)N1CCc2ccccc2C1
2,920,345
CC1(CCc2ccc3c(c2)OCO3)NC(=O)c2ccccc2N1
2,927,534
C#CCN1C(=O)C(O)(CC(=O)c2cc(OC)ccc2OC)c2ccccc21
2,927,547
CCOCCCn1c(=N)c(C(N)=S)cc2c(=O)n3cccc(C)c3nc21
2,927,610
COCCn1c(=N)c(C(=O)NCc2ccco2)cc2c(=O)n3cccc(C)c3nc21
2,928,538
OCC#CCSc1nnc(-c2ccc(Br)cc2)o1
2,928,798
COc1ccc(CCNC(=O)CC2Nc3cc(C)c(C)cc3NC2=O)cc1OC
2,931,507
O=C(c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)N1CCN(c2ccccc2)CC1
2,931,812
O=C(NC12CC3CC(CC(C3)C1)C2)c1cnccn1
2,932,153
Cc1ccc(-n2c3c(cc(C(=O)NC4CCSC4=O)c2=O)C(=O)CCC3)cc1
2,932,546
O=C(CN1CCCC1)Nc1ccc(-c2nc3cc(NC(=O)CN4CCCC4)ccc3o2)cc1
2,932,757
CCOc1ccccc1C(=O)NCCCN1CCN(CCCNC(=O)c2ccccc2OCC)CC1
2,937,026
COC(=O)CN(C)C1CC(=O)N(c2ccc(Cl)cc2)C1=O
2,937,099
COc1ccc(OC)c(C2C(C(=O)Nc3cccnc3)=C(C)NC3=C2C(=O)CCC3)c1
2,937,218
COC(=O)c1cc2c(=O)n3ccccc3nc2n(C(C)C)c1=N
2,937,541
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1
2,938,022
COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCC(C)CC3)ccc12
2,938,079
COc1cc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)ccc1O
2,938,131
COc1cc(OC)c(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1OC
2,938,425
Cc1nn(CC(O)Cn2c3c(c4ccccc42)CCN(C)C3=O)c(C)c1Br
2,938,438
CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
2,938,604
COC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1)CCCCC3
2,938,951
CCOc1cc(C2C(C(=O)N3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Br)c1O
2,939,122
COc1cccc(N2C(=O)C3CC=C(Cl)CC3C2=O)c1
2,939,219
COc1ccc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O
2,939,403
CC(O)c1cccc(NC2=CC(=O)CC(C)(C)C2)c1
2,939,857
CC1=C(C(=O)N2CCOCC2)C(c2ccsc2)C2=C(CCCC2=O)N1
2,940,063
COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)cc1OC
2,941,060
Cc1ccc(C)n1-c1ccc(N2CCOCC2)nc1
2,941,095
CCOC(=O)CSC1=C(C#N)C(c2ccco2)C(C(=O)Nc2cccc(C(F)(F)F)c2)=C(C)N1
2,941,157
CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2ccc(C)cc2)=C(C#N)C1c1ccco1
2,941,207
CCOC(=O)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1
2,941,359
COc1ccc2sc(N3C(=O)C4CC=C(C)CC4C3=O)nc2c1
2,941,457
COc1cc2c(cc1NC(=O)c1ccc3c(c1)OCO3)oc1ccccc12
2,941,550
CC1CC(C)CN(c2oc(-c3ccccc3Cl)nc2C#N)C1
2,941,732
CC1CCc2c(sc(NC(=O)c3ccc(Cn4cc(Br)cn4)o3)c2C(N)=O)C1
2,941,783
O=C(c1ccco1)N1CCN(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1
2,941,904
N#Cc1nc(-c2cccs2)oc1NCC1CCCO1
2,941,916
COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1
2,942,026
CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)NC2CCCCC2)=C(C#N)C1c1ccco1
2,942,078
CCCCSc1c(C)c2cc3c(cc2[nH]c1=O)OCO3
2,942,842
CCCCS(=O)(=O)c1sc2nc3c(cc2c1N)CCCC3
2,943,434
COc1cc(C2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CCC3)ccc1OC(C)=O
2,943,492
CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CCCC2=O)N1
2,943,521
C=CCNC(=O)C1CC(=O)N(c2ccc(OCC(=O)Nc3ccccc3)cc2)C1
2,943,646
CCOc1cc(C2C(C#N)=C(N)OC(C)=C2C(C)=O)cc(Br)c1O
2,943,677
OC(COc1ccc(OCc2ccccc2)cc1)CN1CCCCC1
2,943,824
CC(OC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1
2,944,871
N#CC1=C(N)Oc2n[nH]c(-c3cccs3)c2C1c1ccco1
2,944,910
O=C(C1=C(O)C(=O)N(Cc2ccco2)C1c1cccnc1)c1cc2ccccc2o1
2,945,025
COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)cc1
2,945,472
Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN5CCCC5C4)c3n2)cc1
2,945,576
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc2c(c1)CCCN2C
2,945,731
COc1ccccc1C1C=C(c2ccc(Cl)cc2)Nc2nc(NS(C)(=O)=O)nn21
2,946,698
CC1(C)Cc2c(c(N3CCOCC3)nc3sc(-c4ccc(C(=O)O)o4)c(N)c23)CO1
2,946,788
O=c1cc(-c2ccccc2)[nH]n1-c1nc2ccccc2[nH]1
2,946,812
COc1cc(C(C)=O)ccc1OCC(O)CN1CCN(S(=O)(=O)c2ccccc2)CC1
2,947,148
CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(OC)c(OC)c1
2,947,286
CCOCc1cc(C2NC(=O)NC(C)=C2C(=O)OCC)ccc1OC
2,947,294
Cc1ccc2c(c1)C(N1CCCC1=O)CC(c1ccco1)N2
2,947,391
CCOc1ccc(C2CC(c3ccc(Br)cc3)Nc3nc(N)nn32)cc1
2,947,859
O=C(CN1C(=O)c2cccc3cccc1c23)NCC1CCCO1
2,947,979
CC(NC(=O)c1ccccc1NS(C)(=O)=O)c1ccccc1
2,948,098
COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)N3CCCC(C)C3)ccc12
2,948,117
CC1c2[nH]c3ccccc3c2CCN1C(=O)Nc1ccccc1
2,948,147
COC(=O)c1sc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2cccs2)nc1C
2,948,272
NC(=O)C1CCCN(C(=O)Nc2cccc3ccccc23)C1
2,948,907
Clc1ccc(OCCCn2cncn2)cc1Cl
2,948,983
CC1=C(C(=O)Nc2ccccc2)C(c2ccc3c(c2)OCO3)C2=C(CCCC2=O)N1
2,949,152
CC1=C(C(=O)Nc2ccc(C)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
2,949,254
CC1=C(C(=O)OCC2CCCO2)C(c2ccccc2OC(C)C)C2=C(CC(c3ccco3)CC2=O)N1
2,949,258
CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccc(C)o2)C2=C(CC(C)(C)CC2=O)N1
2,949,330
CC1=C(C(=O)OCC2CCCO2)C(c2ccc(C)o2)C2=C(CC(c3ccc(F)cc3)CC2=O)N1
2,949,928
O=C(c1nc2n(n1)C(c1ccc(Cl)cc1)C=C(c1ccccc1)N2)N1CCOCC1
2,949,930
CCOc1ccc(OCC)c(C2C(C#N)=C(N)N(c3cccnc3)C3=C2C(=O)CC(C)(C)C3)c1
2,949,965
CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1
2,950,238
COc1ccc(OC)c(C2C(C(=O)c3cccs3)=C(O)C(=O)N2c2cc(C)on2)c1
2,950,551
CCOc1ccc(C2C=C(c3ccc(F)cc3)Nc3ncnn32)cc1
2,951,445
CCCc1[nH]nc2c1C(c1ccc(OC)c(CSC3=NCCS3)c1)C(C#N)=C(N)O2
2,951,463
Cc1cc2c(cc1C)NC(c1c(C)n(C)n(-c3ccccc3)c1=O)C1=C(CC(C)(C)CC1=O)N2
2,951,576
CC1(C)CC(=O)C2=C(C1)NC(SCC(=O)Nc1ccccc1)=C(C#N)C2c1ccco1
2,951,711
Cc1ccc2c(c1)c(C)c(C)n2CC(O)Cn1nc(C)c(Br)c1C
2,951,883
Cn1c(Cc2ccccc2)nnc1SCC(=O)N1CCN(c2ccccc2)CC1
2,952,037
CC(=O)C(Sc1nc(N2CCOCC2)nc(N2CCOCC2)n1)C(=O)Nc1ccccc1
2,952,151
CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1