Datasets:
aanyam
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lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
3,242,419
COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1
3,242,433
COc1ccc2cc3cc(C(=O)NCCCN4CCOCC4)oc3nc2c1
3,242,442
COc1ccc(Cl)cc1S(=O)(=O)N1CCN(C(=O)c2cc(OC)c(OC)c(OC)c2)CC1
3,242,463
COc1ccc(-n2ncc3c(N4CCCc5ccccc54)ncnc32)cc1
3,242,513
O=C(c1cccn2c(=O)c3cc(Cl)ccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
3,242,523
CCN1CCN(C(=O)c2cc3cc4cc(OC)ccc4nc3s2)CC1
3,242,534
CC1(C)CC(=O)C2=C(C1)N1CCCCC1CC2=O
3,242,541
COCCn1cc(C(=O)N2CCC3(CC2)OCCO3)c2c3ccccc3n(C)c2c1=O
3,242,584
Cn1c(C(=O)NCCC2=CCCCC2)cc2c(=O)n3ccccc3nc21
3,242,589
CCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
3,242,605
O=C1NC(c2ccncc2)Nc2sc3c(c21)CCCC3
3,242,620
Cc1c[n+]([O-])n(-c2ccc(C(=O)O)cc2)n1
3,242,624
COc1ccc(NC(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)cc1OC
3,242,630
O=C(OCCn1cncn1)c1cc2ccccc2oc1=O
3,242,661
COc1cc2c(cc1OC)C(C(=O)O)C(c1ccc(C)o1)N(C)C2=O
3,242,663
O=[n+]1c2c(n([O-])c3cc(F)c(N4CCCC4)cc31)CCC2
3,242,679
CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N12
3,242,682
Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccc(F)cc4)n3n2)no1
3,242,687
COc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21
3,242,692
COCCn1c(=O)[nH]c2cc(C(=O)OC)ccc2c1=O
3,242,695
CCOc1ccccc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
3,242,698
Cc1ccccc1NC(=O)CSc1nc(N)c(C#N)c(-c2cccs2)c1C#N
3,242,713
Cc1ccc(CSC2=Nc3ccccc3C3=NC(CCC(=O)NCc4ccco4)C(=O)N23)cc1
3,242,715
COC(=O)C1=C(NC(=O)c2ccc(C)c(C)c2)CCS1
3,242,722
Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCCC3)c(=O)c21
3,242,736
O=C(NCc1ccco1)c1cccn2c(=O)c3sccc3nc12
3,242,746
CCOC(=O)N1CCN(CC(=O)c2ccc3c(c2)CCN3)CC1
3,242,751
Cc1cc(C)cc(Nc2ccc(C(=O)O)cc2N)c1
3,242,759
Cc1nc2c3c(-c4ccccc4)nc(N4CCOCC4)nc3nn2c(C)c1CCC(=O)O
3,242,772
C=CCNS(=O)(=O)c1cccc2cc(C(=O)O)c(O)cc12
3,242,796
Cc1ccc2cc3cc(C(=O)NCCCN4CCc5ccccc5C4)oc3nc2c1
3,242,799
Cc1nc2nc(C)c(CCC(=O)N3CCN(c4ccccn4)CC3)c(C)n2n1
3,242,807
COc1ccc(C2C(C(=O)NCc3cccnc3)c3ccccc3C(=O)N2C)cc1OC
3,242,814
CC(C)CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12
3,242,834
CCOc1nc(Nc2ccc(-c3nc4ccccc4o3)cc2)nc(N2CCOCC2)n1
3,242,849
COc1ccc2c(c1OC)C(=O)N(C(C)C(=O)O)C2=O
3,242,850
COC(=O)C(C)Sc1nc(-c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C
3,242,892
CC1(C)CC(=O)c2cc(OCC(=O)N3CCN(c4ccccc4F)CC3)ccc2O1
3,242,908
Cc1nn(Cc2ccc(Cl)cc2)c(C)c1NC(=O)c1cc(-c2ccc3c(c2)OCO3)on1
3,242,921
COc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
3,242,922
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2nc3ncccn3c2C)c1
3,242,931
COc1cccc(-c2nn(C)c3sc(C(=O)Nc4ccc5c(c4)OCCO5)cc23)c1
3,242,952
O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccccn1
3,242,955
COc1ccc2cc3cc(C(=O)NCC4COc5ccccc5O4)oc3nc2c1
3,242,964
CC1(C)CC(=O)c2cc(OCC(=O)NCC3CCCO3)ccc2O1
3,242,989
O=C(CN1CCOCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
3,243,062
O=C(CCCn1c(SCC(=O)NC2CCCCC2)nc2ccccc2c1=O)NCC1CCCO1
3,243,074
O=C(C1CCN(c2ccc(N3CCOCC3)nn2)CC1)N1CCc2ccccc2C1
3,243,077
Cc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc34)CC2)n1
3,243,084
O=C(Nc1nc(-c2nc3ccccc3s2)cs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1
3,243,095
CCOC(=O)COc1ccc2c(c1)C(=O)CC1(CCN(C(C)=O)CC1)O2
3,243,100
O=C(NCc1ccccc1)c1noc2c1CCCC2
3,243,124
COCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
3,243,163
CCC(CC)C(=O)Nc1c2c(nn1-c1ccc(OC)cc1)CS(=O)(=O)C2
3,243,178
COC(=O)c1ccc2c(=O)n(CCCCCC(=O)NCc3ccccn3)c(=O)[nH]c2c1
3,243,182
COc1cccc(OCC(=O)Nc2c(C(=O)Nc3ccc(OC)cc3OC)oc3ccccc23)c1
3,243,185
CCC(Sc1ncccc1C(=O)OCCN1CCCC1=O)C(=O)NCc1ccco1
3,243,202
CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCCCC3C)c(=O)c2c1
3,243,206
Cn1c(C(=O)N2COCC2(C)C)cc2c(=O)n3ccccc3nc21
3,243,207
CCN(C(=O)c1cnc(N2CCN(c3ncccn3)CC2)c2ccccc12)c1cccc(Cl)c1
3,243,221
Cc1nc2ccc3nc(NC(=O)c4ccc(S(=O)(=O)N5CCOCC5)cc4)sc3c2s1
3,243,224
O=C(NC1CCCCC1)c1ccc2c(=O)n(CC3CCCO3)c(=O)[nH]c2c1
3,243,228
COc1ccc(C)cc1NC(=O)c1cc2c(C)nc3ccccc3c2o1
3,243,244
CCOC(=O)N1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
3,243,249
O=C(CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2)c1=O)NCc1ccco1
3,243,270
CCOC(=O)N1CCC(NC(=O)CCN2C(=O)COc3ccccc32)CC1
3,243,271
CC(C)c1ccc(S(=O)(=O)c2n[nH]n3c2nc(=O)c2ccccc23)cc1
3,243,286
CCc1ccc(-c2nc(CN3CCC(C(=O)NCc4ccco4)CC3)c(C)o2)cc1
3,243,288
Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccn4)CC3)cn(C3CCCC3)c(=O)c21
3,243,301
COc1cc(NC(=O)c2cc(-c3ccco3)on2)c(OC)cc1Cl
3,243,316
Cn1c2ccccc2c2c(C(=O)NCc3ccco3)cn(C3CCCCC3)c(=O)c21
3,243,330
Cc1ccc(-c2nnc3ccc(SCC(=O)Nc4cc(C)on4)nn23)cc1
3,243,333
COCCNC(=O)CCn1c(=O)oc2ccccc21
3,243,348
O=C(CN1CCC2(CC1)OCCO2)c1ccc2cc[nH]c2c1
3,243,352
O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1
3,243,353
O=C(Nc1ccc2c(c1)OCO2)c1cccc2c1C(=O)N(C1CCCCC1)C2
3,243,377
CCCCn1c(SCC(=O)Nc2cccc(OC)c2)nc2ccc(N3CCOCC3)cc2c1=O
3,243,378
COc1ccc(-c2cc3nc(C)cc(C)n3n2)c(OC)c1
3,243,379
N#Cc1cnc(SCC(=O)Nc2ccccc2C(F)(F)F)nc1N
3,243,380
COc1ccc(CC(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)c(C#N)c2)cc1
3,243,381
CC(C)C1N=C2c3ccccc3N=C(SCc3cc(=O)n4ccccc4n3)N2C1=O
3,243,384
CCN(CC)c1ccc2cc(NC(=O)CCC(=O)O)c(=O)oc2c1
3,243,386
Fc1cccc2sc(Nc3nnc(-c4ccccc4)o3)nc12
3,243,388
O=C(c1ccco1)N1CCN(c2nc3ccccc3n3nnnc23)CC1
3,243,389
CCOC(=O)C1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
3,243,402
CCOC(=O)CNc1c(-c2ccc(Cl)cc2)nc2cnccn12
3,243,418
Cc1cccn2c(=O)c3cc(C(=O)NCCCn4ccnc4)n(C)c3nc12
3,243,431
CCOc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)cc1Br
3,243,440
Cc1nc2c(C(=O)N3CCCCC3)cnn2c(C)c1Cc1ccccc1F
3,243,445
CN1CCN(C(=O)c2ccc3c(=O)n(Cc4ccc(Cl)cc4)c(=S)[nH]c3c2)CC1
3,243,457
Cc1cccn2c(=O)c3cc(C(=O)N4CCc5ccccc5C4)n(C)c3nc12
3,243,458
CCN(CC)CCCn1c(=S)[nH]c2ccc(Cl)cc2c1=O
3,243,471
Cc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(CC(C)C)nc32)c1
3,243,476
CC(=O)Nc1nc2c(c3c1c(=O)oc1ccccc13)CC(C)CC2
3,243,483
COCCn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O
3,243,484
O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1Cc1ccco1
3,243,506
O=C(CC1Nc2ccccc2NC1=O)NCC1COc2ccccc2O1
3,243,507
COCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
3,243,528
Cc1ccc(-c2cc(C(F)F)nc(N3CCC(C)CC3)n2)cc1
3,243,543
O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)N1CCCCC1