Datasets:
aanyam
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lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
3,243,545
Cc1ccc(-n2c(C)nc3c(cnn3-c3ccc(F)cc3)c2=O)cc1C
3,243,558
COC(=O)c1ccc(-c2cc(C(=O)O)c3cc4c(cc3n2)OCCO4)cc1
3,243,577
O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCOCC1
3,243,588
CCOC(=O)N1CCN(C(=O)c2cn(CC(C)C)c(=O)c3c2c2ccccc2n3C)CC1
3,243,598
COc1ccccc1CN1C(=O)CCC1(C)C(=O)NCc1cccnc1
3,243,599
COc1ccc2cc3cc(C(=O)NCc4ccccn4)oc3nc2c1
3,243,616
Cc1cc(NC(=O)CSC2=Nc3ccccc3C3=NC(Cc4ccccc4)C(=O)N23)n[nH]1
3,243,637
COC(=O)Cn1cnc2c(nnn2Cc2ccc(Cl)cc2)c1=O
3,243,638
CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3sc3cccc(F)c34)CC2)CC1
3,243,666
CCn1ncc(Br)c1C(=O)Nc1cc(C(=O)OC)ccc1C(=O)OC
3,243,691
Cn1c(C(=O)N2CCCc3ccccc32)cc2c(=O)n3ccccc3nc21
3,243,703
Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCCC3=CCCCC3)cc12
3,243,721
Cc1cccn2c(=O)c3cc(C(=O)NC(C)c4ccccc4)c(=N)n(CCCn4ccnc4)c3nc12
3,243,737
CC(=O)Nc1cc(C(=O)O)ccc1S(=O)(=O)c1ccc(C)cc1
3,243,752
O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCN(c2ccc(F)cc2)CC1
3,243,754
Cc1ccc(CNC(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)o1
3,243,757
COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1
3,243,781
CCC1c2ccc(C)n2CCN1C(=O)Nc1ccccc1OC
3,243,789
NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N12
3,243,804
COc1ccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)cc1
3,243,827
CC(C)C1N=C2c3ccccc3N=C(SCc3cc(=O)n4cc(Cl)ccc4n3)N2C1=O
3,243,829
COc1ccccc1N1CCN(C(=O)c2ccc3c(=O)n(Cc4ccco4)c(=S)[nH]c3c2)CC1
3,243,832
COc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1
3,243,846
O=C(O)CSc1c2c(nc3cc(C(=O)N4CCOCC4)ccc13)CCCC2
3,243,848
CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(c2ncccn2)CC1
3,243,853
O=c1c2ccccc2nc2ccc(NCc3ccco3)nn12
3,243,855
O=C1CC2(CCCCC2)Oc2ccc(OCC(=O)N3CCOCC3)cc21
3,243,902
CCOC(=O)C1CCCN(C(=O)c2cc3c(C)nc4ccccc4c3o2)C1
3,243,905
Cn1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc2c(=O)n3ccccc3nc21
3,243,908
O=C1CC2(CCCCC2)Oc2ccc(O)cc21
3,243,922
CCOC(=O)CSc1nc2c(sc3ccccc32)c(=O)n1CCCN1CCOCC1
3,243,923
O=C(Nc1cccnc1)c1cc(-c2cccs2)on1
3,243,934
COc1ccc(-c2nnc3ccc(SCC(=O)N4CCN(c5ccccc5)CC4)nn23)cc1
3,243,939
CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCCCC3)cc2c1N
3,243,956
COc1ccc(C2C(C(=O)Nc3cc(C)on3)c3ccccc3C(=O)N2C)cc1OC
3,243,983
COc1ccc(N2CCN(c3ccc(NC(=O)C4CCCCC4)cc3C#N)CC2)cc1
3,243,984
CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCN(C(=O)c2ccco2)CC1
3,243,987
Cn1c(=O)cc(SCC(=O)N2CCCC2)c2cc(Cl)ccc21
3,243,998
O=C1CCCC2=C1C(c1cccs1)n1nc(SCc3ccccc3F)nc1N2
3,244,010
CSc1nc2ccc3nc(NC(=O)c4cccs4)sc3c2s1
3,244,031
CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
3,244,105
CC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
3,244,109
Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2C)c1
3,244,111
O=C(CC1Nc2ccccc2NC1=O)NCc1cccnc1
3,244,117
CC(=O)OCC(=O)c1ccc2ccn(C(C)=O)c2c1
3,244,118
CCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)O)cc1
3,244,122
O=C1c2ccccc2NC(c2ccc(Cl)cc2Cl)N1O
3,244,124
Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
3,244,132
Cc1ccc(-c2cc(C(F)F)nc(NCC3CCCO3)n2)cc1
3,244,157
Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2ncccn2)CC1
3,244,197
CCOC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1
3,244,198
Cc1ccnc(N2CCN(C(=O)CSc3nc4ccccc4nc3N3CCCCC3)CC2)c1
3,244,230
CN(C)c1ccc(-c2noc(-c3ccccc3O)n2)cc1
3,244,253
CC(C)Cn1cc(C(=O)N2CCOCC2)c2c3ccccc3n(C)c2c1=O
3,244,271
Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccco3)cnn2c1C
3,244,283
COc1ccc(OC)c2[nH]c(=O)c(CCNS(=O)(=O)c3ccc(Cl)cc3)cc12
3,244,288
CN(C)c1ccc(NC(=O)c2cc3c(=O)n4ccccc4nc3n2C)cc1
3,244,305
Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CCC(=O)NCc3ccco3)cc12
3,244,318
O=C(CCN1C(=O)COc2ccccc21)NCc1cccs1
3,244,334
C=CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccncc1
3,244,338
COc1ccc2[nH]c3c(=O)n(CCCCC(=O)NCCN4CCCC4)c(=S)[nH]c3c2c1
3,244,342
COc1ccc2nc3oc(C(=O)N4CCC(C(N)=O)CC4)cc3cc2c1
3,244,360
O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCC1
3,244,372
CC1CCc2c(sc(NC(=O)c3noc4c3CCCC4)c2C(N)=O)C1
3,244,378
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)n(C)c3nc12
3,244,416
CC(C)C1N=C2c3ccccc3N=C(SCC#N)N2C1=O
3,244,435
COc1ccc(OC)c(-c2cc(C(=O)NCc3cccs3)no2)c1
3,244,480
Cn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
3,244,538
COCCn1c(=O)[nH]c2cc(C(=O)NC(C)C)ccc2c1=O
3,244,542
CC1CCC(NC(=O)CN2C(=O)C3CCCN3c3ncc(Cl)cc32)CC1
3,244,553
COc1ccc(-c2cn3c(C)c(C(=O)Nc4cc(NC(C)=O)ccc4OC)sc3n2)cc1
3,244,587
Cc1cccc(C)c1NC(=O)N1CCN(C2CCCCC2)CC1
3,244,598
CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)NCc3ccco3)ccc1O2
3,244,641
COc1cc2c(cc1OC)C(c1ccc3c(c1)OCO3)C1=C(CC(C)(C)CC1=O)N2
3,244,648
O=c1c2ccccc2nc(N2CCCC2)n1-c1ccc(Cl)cc1
3,244,649
Cc1nc2c(ccc3nc(NC(=O)c4ccc5c(c4)OCCO5)sc32)s1
3,244,654
CCOC(=O)c1c(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)sc2c1CCN(C)C2
3,244,658
CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN(C)Cc1ccccc1
3,244,688
O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCc1ccco1
3,244,690
COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
3,244,691
COc1ccc(C2C3=C(CCCC3=O)Nc3nc(C(F)(F)F)nn32)c(OC)c1OC
3,244,695
O=C(O)c1ccccc1C(=O)N1CC=C(c2ccccc2)CC1
3,244,701
Nc1ccccc1NC(=O)c1ccccc1N
3,244,709
COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)CC(C)C
3,244,740
COCCn1cc(C(=O)N2CCN(C)CC2)c2c3ccccc3n(C)c2c1=O
3,244,751
CC1CCCC(NC(=O)CC2Nc3ccccc3NC2=O)C1C
3,244,760
CCOC(=O)C(CC)Sc1nc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
3,244,772
CNc1nnc(-c2cc3ccccc3oc2=O)s1
3,244,775
COCCN(CCOC)C(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)c3ccc(F)cc3)cc2c1=O
3,244,777
COc1ccc2oc(=O)c(NC(=O)C3CCCCC3)cc2c1
3,244,790
CCC(C)NC(=O)c1cnn2c(C)c3c(nc12)CCCC3
3,244,791
CCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C
3,244,798
Cn1c2ccccc2c(=O)n2c(=O)c3ccccc3cc12
3,244,823
COc1ccc2cc3cc(C(=O)NCc4ccc5c(c4)OCO5)oc3nc2c1
3,244,855
Cc1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccccc23)cc1
3,244,873
O=C(NCCN1CCOCC1)c1cc(-c2cccs2)on1
3,244,883
CCN(CC)CCNC(=O)CCCCn1c(=S)[nH]c2c([nH]c3ccc(OC)cc32)c1=O
3,244,893
COc1ccc(OC)c(-c2cc(C(=O)Nc3c(C)nn(Cc4ccccc4Cl)c3C)no2)c1
3,244,895
O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCCC1
3,244,896
CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCc2ccccc2C1