Datasets:
aanyam
/
lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
646,414
COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(N(C)C)cc1
646,415
CCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1
646,447
Nc1nc(N)c2sc3nc4c(cc3c2n1)CCC4
646,467
CCN(CC)CCCN(Cc1cc2cc3c(cc2[nH]c1=O)OCCO3)C(=O)Nc1ccc(F)cc1
646,475
CCOC(=O)C1=CN(C)C=C(C(=O)OCC)C1c1ccsc1
646,489
O=C(c1nc2nc(-c3ccc(Cl)cc3)cc(C(F)(F)F)n2n1)N1CCOCC1
646,508
N=c1c(C(=O)NCC2CCCO2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
646,520
Cc1cc(N2CCN(c3ccccn3)CC2)n2c(nc3ccccc32)c1C#N
646,526
Cc1ccc(C)c2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCOCC3)cc12
646,533
c1ccc2nc(-c3nc4ccccc4[nH]3)ccc2c1
646,534
CC(=O)Nc1cccc(NC(=O)C2CCCN2C(=O)Nc2cccc(F)c2)c1
646,549
O=C1c2ccccc2CC1Sc1nnc(-c2ccncc2)o1
646,577
C=CCn1c(O)c(CN2CCN(Cc3ccccc3)CC2)c(C)c(C#N)c1=O
646,580
CC(C)(C)NC(=O)COC(=O)c1snc(C(=O)NC2CCCCC2)c1N
646,592
CC(c1ccccc1F)n1cc(C(=O)NCCc2ccco2)nn1
646,600
CC(C)CCNC(=O)C(c1ccco1)N(Cc1ccccc1)C(=O)c1snc(C(N)=O)c1N
646,601
COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc4C3)c(=O)[nH]c2cc1OC
646,612
CCOC(=O)c1ccc(COC(=O)CCc2nc3ccccc3[nH]c2=O)o1
646,618
Cc1cc(C)c2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCCC(C)C3)cc2c1
646,625
O=C(O)c1cccn2c(=O)c3ccccc3nc12
646,633
Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
646,643
O=C(Nc1ccccc1)N(CCCN1CCOCC1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
646,654
Cc1c(NC(=O)c2cc3nc(-c4ccccc4)cc(C)n3n2)c(=O)n(-c2ccccc2)n1C
646,655
Cc1ccc2nc(SCC(=O)NCC3CCCO3)c(C#N)cc2c1
646,659
Cc1ccc2[nH]c(=O)c(C(c3nnnn3CC3CCCO3)N3CCOCC3)cc2c1
646,662
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc2ccc(C)cc2[nH]c1=O
646,665
CC(C)(C)NC(=O)C(c1ccco1)N(Cc1ccc(F)cc1)C(=O)c1snc(C(N)=O)c1N
646,676
NC(=O)c1nsc(C(=O)N(CCc2ccccc2)C(C(=O)NC2CCCC2)c2ccco2)c1N
646,682
Cc1ccc2[nH]c(=O)c(CN(Cc3cccs3)Cc3nnnn3Cc3ccccc3)cc2c1
646,704
COc1ccc2cc3c(N)c(C(=O)N4CCCC4)sc3nc2c1
646,706
N#Cc1c(N)c(C#N)c(-c2ccc(O)cc2)c2c1CCCC2
646,707
O=C(Cn1nnc(-c2ccccc2NC(=O)c2cccs2)n1)Nc1ccccc1
646,721
CCOc1ccc2[nH]c(=O)c(CN(CCO)C(=O)c3ccc(F)cc3)cc2c1
646,731
COC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(OC)c(OCC(N)=O)cc1Cl
646,734
NC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccc(F)cc3)nc12
646,745
COCCn1nnnc1CN(CCc1ccc(OC)c(OC)c1)Cc1cc2ccc(C)cc2[nH]c1=O
646,746
CCC(c1nnnn1Cc1ccco1)N(Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCCC1
646,753
Cc1cc2n(n1)C(c1ccccc1)Nc1ccccc1-2
646,771
O=C(O)CSc1nc(-c2ccccc2)nc2c1oc1ccccc12
646,778
COC(=O)c1oc2nc(C)cc(C)c2c1N
646,780
COc1cc(-c2nnc(-c3ccc(N4CCOCC4)cc3)o2)cc(OC)c1OC
646,819
Cc1ccc2c(N)c(C)ccc2c1
646,822
COCCNC(=O)C(c1ccc(C)o1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc(C)c(C)c1
646,837
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)N3CCCC3)cc2c1
646,859
N#CCCCCN1c2cccc3cccc(c23)S1(=O)=O
646,860
CN(C)CCCn1c(N)c(C#N)c2nc(C#N)c(C#N)nc21
646,863
CCOc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OCC
646,864
COCCn1nnnc1C(c1cc2cc(C)cc(C)c2[nH]c1=O)N1CCN(c2ccccc2F)CC1
646,866
CCOC(=O)Nc1cc2c(C)cc(=O)oc2cc1C
646,875
CCCOC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1
646,878
COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CSc1nnc(-c2cccs2)n1C
646,890
N#Cc1c(NC(=O)CSCC(=O)O)sc2c1CCCC2
646,899
COCCn1nnnc1C(c1cc2cc(C)ccc2[nH]c1=O)N1CCN(C2CCCCC2)CC1
646,944
CC(=O)N(CCO)Cc1cc2cc(C)cc(C)c2[nH]c1=O
646,948
CCOC(=O)Nc1nnc(CCc2ccccc2)s1
646,956
CCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(CCc3ccccc3)C2C1
646,958
COc1cc(OC)cc(-c2cc3nc4c(c(N5CCN(c6cnccn6)CC5)n3n2)CCCC4)c1
646,961
CCOc1ccc2[nH]c(=O)c(CN(CCO)C(c3nnnn3C3CCCCC3)C(C)C)cc2c1
646,980
c1ccc(-c2nc3ccccc3nc2N2CCOCC2)cc1
646,981
CCOc1ccc2nc(NCCNC(=O)Nc3cccc(C)c3)c(C#N)cc2c1
646,987
Cc1ccc2[nH]c(=O)c(CN(Cc3ccco3)S(=O)(=O)c3c(C)ccc4nsnc34)cc2c1
646,994
Cc1ccc(S(=O)(=O)N(Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)CC2CCCO2)cc1
647,004
CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3CCc3ccccc3)CC3CCCO3)cc2c1
647,013
COCCNC(=O)CN(Cc1ccc2c(c1)OCO2)C(=O)CCC(=O)Nc1nccs1
647,014
COc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(C)CC3)cc2c1
647,036
Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(Cl)cn2)cc1
647,040
O=C(NC1CCCCC1)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1
647,043
COc1cc2cc(C(c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2cc1OC
647,092
CC(=O)Nc1ccc(S(=O)(=O)N2CCC(c3nc4ccc(C)cc4[nH]3)CC2)cc1
647,102
Cc1ccc2[nH]c(=O)c(CN(CCc3ccccc3)C(c3nnnn3Cc3ccco3)C(C)C)cc2c1
647,104
O=C(CC1Nc2ccccc2NC1=O)NC1CCCCC1
647,113
COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1cc2ccccc2o1
647,115
CCOC(=O)Cc1c(C)c2ccc(N(CC)CC)cc2oc1=O
647,121
CCCOC(=O)C1=C(C)NC2=C(C(=O)C(C(=O)OC)C(C)C2)C1c1ccc(N(C)C)cc1
647,126
COc1ccc2nc(NCCCNC(=O)c3cc(OC)c(OC)c(OC)c3)c(C#N)cc2c1
647,145
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccco4)c(=N)n(CCc4ccccc4)c3nc12
647,149
O=C(O)c1cc2c([nH]c1=O)CCCC2
647,156
Cc1cc(-c2ccccc2)nc(N2CCN(c3ccccn3)CC2)n1
647,157
O=C(Nc1ccccc1)OC1C2CCC1C(N1CCCCC1)CC2
647,185
CCOc1ccc2nc(N3CCCN(C(=O)Nc4ccccc4C)CC3)c(C#N)cc2c1
647,187
Cc1cc(C(F)(F)F)c2c(N)c(C(=O)Nc3cc(C)on3)sc2n1
647,205
CC(C(=O)NC1CCCC1)N(C(=O)c1snc(C(N)=O)c1N)c1ccc2c(c1)OCCO2
647,227
Cc1ccc(OCc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2Cc2ccco2)cc1
647,308
O=C(NCc1ccc2[nH]c3c(c2c1)CCCC3)N1CCOCC1
647,311
CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCCC3)N3CCN(CC)CC3)cc2c1
647,313
CCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1ccc(N(C)C)cc1
647,314
CCCc1nc(-c2cc3ccc(C)cc3[nH]c2=O)no1
647,350
O=C(Cn1nnc2c(cnn2-c2ccc(F)cc2)c1=O)c1ccccc1F
647,352
COCC(=O)NCCNc1nc2ccc(C)cc2cc1C
647,365
O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1CC1CCCO1)N1CCCCCC1)OCO3
647,375
COc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)Cc2cc3c(C)cc(C)cc3[nH]c2=O)cc1
647,385
COc1ccc(C(=O)N2CCN(c3nc4cc(C)ccc4cc3C#N)CC2)c(OC)c1
647,395
CCOc1cc(C2C3=C(CCCC3=O)N(C)C3=C2C(=O)CCC3)cc(Cl)c1O
647,414
CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(=O)N2CCOCC2)c1C
647,455
O=c1ccsn1Cc1ccccc1
647,458
CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(F)cc3)C(=O)c3ccco3)cc2c1
647,459
Clc1ccc(C(c2nnnn2C2CCCCC2)N(Cc2cccnc2)Cc2ccco2)cc1
647,468
COC(=O)c1ccc2[nH]c(C)c(CN3CCCC3)c(=O)c2c1
647,472
CCC(=O)Nc1cc(C)c(NC(=O)CCc2ccccc2)cn1
647,491
COc1cccc(OC)c1-c1nnc(-c2cn(C)c3ccccc23)o1