Datasets:
aanyam
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lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
3,235,191
COCCn1c(=O)cnc2cnc(N3CCNCC3)nc21
3,235,192
Cc1nc2cnc(N(C)C)nc2n(C[C@H]2CCCO2)c1=O
3,235,201
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(-c3ccc(OC)cc3)c2=O)cc1
3,235,208
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCN(C)CC3)nc21
3,235,214
CN1CCN(c2cc(-c3ccc(N(C)C)cc3)ncn2)CC1
3,235,218
CCNc1ncc2ncc(=O)n(CCOC)c2n1
3,235,245
COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCN(C)CC3)nc21
3,235,247
COc1ccc2[nH]cc(CCNc3ccnc(-c4ccc(N(C)C)cc4)n3)c2c1
3,235,258
Cn1c(=O)c(-c2cccs2)nc2cnc(OCc3ccccc3)nc21
3,235,267
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
3,235,271
COCCn1c(=O)c(C)nc2cnc(N3CCNCC3)nc21
3,235,272
COc1ccc(C(=O)N2CCC3(CCN(C)CC3)CC2)cc1
3,235,281
COc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
3,235,292
COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)cc1
3,235,300
COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C)c2=O)cc1
3,235,307
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)cc1
3,235,308
CC(=O)NCCNc1nc(-c2ccccc2CN(C)C)nc2ccccc12
3,235,319
COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)cc1
3,235,329
CN1CCN(c2ncncc2-c2ccc(N(C)C)cc2)CC1
3,235,334
N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(N3CCOCC3)nc21
3,235,340
Cc1nc2cnc(N(C)C)nc2n(C2CC2)c1=O
3,235,346
COCCNc1ncnc2ccc(-c3ccoc3)cc12
3,235,360
CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(-c3ccccc3)c2n1
3,235,363
CCNc1ncc2nc(-c3ccccc3)c(=O)n(-c3ccc(OC)cc3)c2n1
3,235,373
Cn1c(=O)c(-c2ccc(Cl)cc2)nc2cnc(N3CCNCC3)nc21
3,235,374
CCNc1ncc2ncc(=O)n(C3CC3)c2n1
3,235,384
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C[C@H]3CCCO3)c2n1
3,235,388
O=c1c(-c2ccccc2)nc2cnc(N3CCOCC3)nc2n1-c1ccccc1
3,235,393
O=c1c(-c2cccc(F)c2)nc2cncnc2n1-c1ccccc1
3,235,408
COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(-c3ccccc3)c2=O)cc1
3,235,412
CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3cccc(OC)c3)c2n1
3,235,420
COCCn1c(=O)cnc2cnc(OC)nc21
3,235,422
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(C[C@H]4CCCO4)c3n2)CC1
3,235,429
c1cncc(CNc2ncnc3ccc(-c4ccoc4)cc23)c1
3,235,437
N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(Oc3ccccc3)nc21
3,235,442
CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(C4CC4)c3n2)CC1
3,235,449
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCC#N)c2n1
3,235,466
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(CCOC)c2n1
3,235,468
COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N(C)C)nc32)cc1
3,235,478
O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
3,235,480
COc1ccc(-c2nc3cnc(N(C)C)nc3n(C)c2=O)cc1
3,235,482
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(CCC#N)c2=O)cc1
3,235,484
O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
3,235,491
CN(C)c1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(C3CC3)c2n1
3,235,495
N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21
3,235,499
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
3,235,500
Cn1c(=O)c(-c2cccs2)nc2cnc(Oc3ccccc3)nc21
3,235,502
COCCn1c(=O)c(-c2ccccc2)nc2cnc(N(C)C)nc21
3,235,507
CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3ccc(F)cc3)c2n1
3,235,509
COc1ccc(-c2nc3cnc(OCc4ccccc4)nc3n(CCC#N)c2=O)cc1
3,235,519
COCCn1c(=O)cnc2cnc(N3CCN(C)CC3)nc21
3,235,529
COc1ccc(C(=O)N2CCC3(CC2)CN(C(=O)Nc2cccc(C#N)c2)C3)cc1
3,235,535
CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(C3CC3)c2n1
3,235,538
CN(C)c1ncnc2ccc(-c3cccc(C#N)c3)cc12
3,235,539
CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
3,235,543
CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
3,235,545
Cc1nc2cnc(N3CCNCC3)nc2n(-c2ccccc2)c1=O
3,235,547
CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)CC1
3,235,548
COCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCN(C)CC3)nc21
3,235,550
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(Cc4cccs4)c3n2)CC1
3,235,556
Cc1noc(C)c1-c1nccc(N2CCNCC2)n1
3,235,561
COc1ccc(-c2nc3cnc(N4CCN(C)CC4)nc3n(CCC#N)c2=O)cc1
3,235,568
CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(Cc3ccc(F)cc3)c2n1
3,235,571
CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCC#N)c2n1
3,235,574
CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
3,235,575
COc1cccc(Cn2c(=O)c(C)nc3cnc(N(C)C)nc32)c1
3,235,578
COc1ccccc1N1CCN(c2nc3ccccc3n3nnnc23)CC1
3,235,588
COc1cccc(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c1OC
3,235,604
CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(Cl)c1
3,235,622
COC(=O)c1[nH]nc2c1C(=O)N(C1CCCCC1)C2=O
3,235,654
CCOc1ccc2nc(C)cc(C(=O)O)c2c1
3,235,670
CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCC(C)CC3)ccc2c1=O
3,235,671
CCOCCCNC(=O)C1CCN(S(=O)(=O)N2CCCCC2)CC1
3,235,676
CC1CCN(c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)CC1
3,235,685
COc1cccc(-n2c(SCC(N)=O)nc3c([nH]c4ccccc43)c2=O)c1
3,235,767
COCCCNC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
3,235,790
CCN1CCN(C(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
3,235,799
COc1ccccc1-c1nnc(Nc2nc3c(OC)cccc3s2)o1
3,235,801
COCCCNC(=O)c1ccc2nc3ccccc3c(=O)n2c1
3,235,808
COCCn1c(=S)[nH]c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O
3,235,809
CCc1cc2c(cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)nc(CC)n32)s1
3,235,828
COc1ccc(OC)c(-c2cc(C(=O)NCc3ccco3)no2)c1
3,235,847
O=C(CCC1N=C2c3ccccc3N=C(SCc3ccccc3Cl)N2C1=O)NCc1ccco1
3,235,860
Cc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1
3,235,869
Cc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1
3,235,873
O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NCc1ccco1
3,235,884
CCSc1nnc(NC(=O)CCNS(=O)(=O)c2cc(Br)cnc2N)s1
3,235,893
COc1ccc(-c2cc(C(F)(F)F)nc(NCc3ccco3)n2)cc1OC
3,235,913
CCOC(=O)c1cc2c(=O)n(C)c3ccccc3c2s1
3,235,931
CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc3c2C(=O)N(CCOC)C3)cc1
3,235,965
CN(C)C(=O)N1CCC(C(=O)NCc2ccccc2Cl)CC1
3,235,987
CCOC(=O)N1CCC(N(C(=O)Nc2ccc(Cl)c(Cl)c2)C(C)CC)CC1
3,235,989
O=C(Nc1ccc2c(c1)OCO2)c1noc2c1CCCCC2
3,236,009
Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc12
3,236,012
CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n4cccc(C)c4nc3n2C)C1
3,236,020
CCOC(=O)N1CCC(NC(=O)c2ccc3c(c2)N(C)CCS3)CC1
3,236,027
COc1ccc(N2CCN(c3ccc(NC(=O)c4ccc5c(c4)OCO5)cc3C#N)CC2)cc1
3,236,035
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCCC3)cc12
3,236,052
Cc1ccc2cc3cc(C(=O)N4CCCCCC4)oc3nc2c1
3,236,092
CC1CN(C(=O)c2cc3c(=O)n4ccccc4nc3s2)CC(C)O1