Datasets:
aanyam
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lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
3,244,904
CCN1CCCC1CNC(=O)c1ccc(N2CCCC2=O)cc1
3,244,922
CN(Cc1ccccc1)C(=O)CNC(=O)Cn1cnc2ccccc2c1=O
3,244,965
Cc1nc(C)c(C(=O)Nc2nc3c(C)cccc3s2)o1
3,244,980
O=C(CCN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1c(F)cc(F)cc1Br
3,244,982
Cc1nc2ccccc2c(=O)n1NCc1cc(Br)cs1
3,244,985
CCOC(=O)C1CCN(C(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1
3,244,990
Cc1cccc(Cc2c(C)nc3c(C(=O)NCc4ccco4)cnn3c2C)c1
3,245,008
Cc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1
3,245,055
Cn1cc(C(=O)NCCN2CCN(c3cccc(Cl)c3)CC2)c2c3ccccc3n(C)c2c1=O
3,245,068
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC4(CC3)OCCO4)cc12
3,245,071
O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
3,245,072
CC(=O)N1CCC2(CC1)CC(=O)c1cc(OCC(=O)N3CCN(C)CC3)ccc1O2
3,245,101
CCC(C)NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc(F)cc3)C(=O)N12
3,245,108
CCN(CC)S(=O)(=O)c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
3,245,113
COc1ccc(C(=O)Cn2c(=O)c(CCC(=O)O)nn3c4ccccc4nc23)cc1OC
3,245,118
CCCN(CCC)CCNC(=O)c1cc2c(C)nc3ccccc3c2o1
3,245,127
O=C(Nc1ccccc1-c1nc2ccccc2o1)c1ccc2c(c1)OCCO2
3,245,156
COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1
3,245,204
COc1ccc2cc(C(=O)NCc3ccco3)/c(=N/c3ccc(C(=O)O)cc3)oc2c1
3,245,228
COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc(OC)c(OC)c2)c(OC)c1
3,245,232
Cc1ccc(-c2cc(C(F)F)nc(NCc3cccnc3)n2)cc1
3,245,245
COc1ccc(C2C(C(=O)NC(C)C)c3ccccc3C(=O)N2C)cc1OC
3,245,258
CS(=O)(=O)c1nc(-c2cccs2)cc(C(F)(F)F)n1
3,245,261
O=C(O)c1ccc(Cl)c(NC(=O)C2CCCN2S(=O)(=O)c2cccc3nsnc23)c1
3,245,280
Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c4sccc43)cc(=O)n12
3,245,299
CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3ccccc3)c2n1
3,245,314
Cc1[nH]nc2c1C(c1ccc(F)cc1)C1=C(CC(C)(C)CC1=O)N2
3,245,320
CC(=O)c1cc2c(O)c(O)ccc2o1
3,245,324
Cc1nc2c(ccc3nc(NC(=O)c4ccc(S(=O)(=O)N(C)C)cc4)sc32)s1
3,245,329
COCCn1c(=O)[nH]c2cc(C(=O)NCC3CCCO3)ccc2c1=O
3,245,369
COC(=O)c1cc2sccc2n1Cc1ccc(C)cc1
3,245,370
O=C(CSc1ccc2nnc(-c3ccc(F)cc3)n2n1)NCC1CCCO1
3,245,383
COc1cccc(-c2cc(C(F)(F)F)nc(N3CCC(C)CC3)n2)c1
3,245,414
CC(=O)n1nc2nc(C)cc(C)c2c1N
3,245,431
CCCCN(CC)CCCNC(=O)c1cc2cc3ccc(OC)cc3nc2o1
3,245,434
CCOC(=O)N1CCC(N(C(=O)Nc2ccccc2)C(C)CC)CC1
3,245,443
O=C(Cn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)Nc1ccc(C(F)(F)F)cc1
3,245,490
COc1ccc2nc3oc(C(=O)NCc4cccs4)cc3cc2c1
3,245,499
CC(C)Cn1cc(C(=O)N2CCN(c3ccccn3)CC2)c2c3ccccc3n(C)c2c1=O
3,245,502
COCCCNC(=O)C1C2C=CC3(CN(Cc4ccc(C)cc4)C(=O)C13)O2
3,245,517
Fc1cccc2sc(Nc3nnc(-c4ccco4)o3)nc12
3,245,535
CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(F)c1
3,245,541
CCN(CC)C(=O)c1c[nH]c2ccc(S(=O)(=O)Nc3cc(C)cc(C)c3)cc2c1=O
3,245,575
COc1ccc2nc3oc(C(=O)N4CCN(c5ccccc5F)CC4)cc3cc2c1
3,245,581
COCCCNC(=O)CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1
3,245,582
CCN(CC)S(=O)(=O)c1ccc2[nH]cc(C(=O)NCCN3CCCCCC3)c(=O)c2c1
3,245,608
COc1cc(NC(=O)c2noc3c2CCCC3)c(OC)cc1Cl
3,245,614
COc1ccccc1-c1cc(C(=O)N2CCN(c3ccc(F)cc3)CC2)no1
3,245,617
Cc1cc(Nc2ccc(Cl)cc2)n2nnnc2n1
3,245,621
Cc1c(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)c(=O)n(-c2ccccc2)n1C
3,245,634
Cc1cc(NC(=O)CCCS(=O)(=O)c2nc(-c3cccs3)cc(C(F)(F)F)n2)no1
3,245,646
O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCOCC1
3,245,655
CCCN(CCC)CCCNC(=O)CC1Nc2ccccc2NC1=O
3,245,661
CCC1c2ccc(C)n2CCN1C(=O)Nc1ccc(F)cc1
3,245,671
Cc1nc2c(C(=O)NCc3ccco3)cnn2c(C)c1Cc1ccc(F)cc1Cl
3,245,695
COC(=O)c1ccc2c(=O)sc(N3CCC(C(N)=O)CC3)nc2c1
3,245,700
Cc1cccc(N2CCN(C(=O)c3cn(C)c(=O)c4c3c3ccccc3n4C)CC2)c1C
3,245,701
CCOC(=O)N1CCN(c2cc(NCCC(=O)O)c3c4c(onc24)-c2ccccc2C3=O)CC1
3,245,723
CCOC(=O)c1ccc2[nH]cc(C(C)=O)c(=O)c2c1
3,245,759
Cc1cc(-c2ccco2)n(CC(=O)O)n1
3,245,762
Cn1c2ccccc2c2c(C(=O)NCCCN3CCCC3=O)cn(C3CCCCC3)c(=O)c21
3,245,769
CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3cccs3)C(=O)N12
3,245,803
CCOC(=O)c1ccc2nc3c(cc2c1)CCS3
3,245,810
O=C(CCC1N=C2c3ccccc3N=C(SCc3ccc(F)cc3)N2C1=O)NCc1ccco1
3,245,821
O=C(c1cccn2c(=O)c3ccccc3nc12)N1CCN(c2ccccn2)CC1
3,245,822
Cc1ccc2nc3ccc(N4CCN(C)CC4)nn3c(=O)c2c1
3,245,838
CC1(C)CC(=O)c2cc(OCC(=O)NCc3cccnc3)ccc2O1
3,245,849
CCC(Oc1ccc2c(c1)C(=O)CC(C)(C)O2)C(=O)NCCN1CCCCCC1.O=C(O)C(=O)O
3,245,853
O=C(NC1CCCCCC1)C1CCN(c2nc3ccccc3o2)CC1
3,245,858
Cn1c(=O)oc2cc(S(=O)(=O)NCCC(=O)N3CCc4ccccc43)ccc21
3,245,871
CC(=O)NCCn1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nc2ccccc2c1=O
3,245,876
CCOc1ccc(CCNC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1OCC
3,245,877
CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccs1
3,245,884
Cc1cc(C)c2c(n1)nn1c(C3CC3)cc(C(F)(F)F)nc21
3,245,885
O=C(c1cccn2c(=O)c3cc(Br)ccc3nc12)N1CCN(c2ccccn2)CC1
3,245,891
Cn1c(C(=O)N2CCc3ccccc3C2)cc2c(=O)n3ccccc3nc21
3,245,910
COc1cccc(C(=O)Nc2ccc3nc(N4CCN(c5ncccn5)CC4)cc(C)c3c2)c1OC
3,245,921
CCOCC(=O)Nc1c(C(=O)Nc2ccc(OC)cc2OC)oc2ccccc12
3,245,940
Brc1ccc(-c2nnc3sc(CN4CCC5(CC4)OCCO5)cn23)cc1
3,245,944
CCn1cc(-c2cc(C(F)(F)F)n3nc(C(=O)O)cc3n2)c(C)n1
3,245,946
CCCN1C(=O)c2ccccc2NC1c1ccc(OC)cc1O
3,245,957
CCN(CC)CCNC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
3,245,971
CCCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1OC
3,245,974
O=C(CNS(=O)(=O)c1cccs1)N1CCc2ccccc2C1
3,245,979
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCc2ccccc2C1
3,245,985
COc1ccc(C(F)(F)F)cc1NC(=O)c1nc2nc(C)cc(C(F)F)n2n1
3,245,992
COc1ccccc1-n1cc(C(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c2ccccc2c1=O
3,246,003
N[C@@H](Cc1[nH]nc2ccccc12)C(=O)O
3,246,023
O=[N+]([O-])c1ccc2c(/N=N/c3ccc4ccccc4c3O)c(O)cc(S(=O)(=O)O)c2c1
3,246,044
COc1cc(NCC[C@@H]2CCCCN2)c2ncccc2c1
3,246,045
O[C@@H](c1cc(-c2ccccc2)nc2c1ccc1ccccc12)[C@@H]1CCCCN1
3,246,077
CC(C)(C)OC(=O)[C@H]([C@@H]1N[C@@H](C(=O)O)C(C)(C)S1)N1C(=O)c2ccccc2C1=O
3,246,080
COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
3,246,093
COc1ccc(-c2cc([C@H](O)[C@@H]3CCCCN3)c3ccccc3n2)cc1
3,246,124
Cc1cc2ccccc2c[n+]1CC(O)C[n+]1cc2ccccc2cc1C
3,246,128
O=C(c1ccccc1)[C@H](Nc1ccc2ccccc2c1)c1ccccc1
3,246,138
CNc1ncnc(Sc2nc(N)nc3nc[nH]c23)c1[N+](=O)[O-]
3,246,234
COc1ccc(CC[N@+]2(C)COc3cc4oc(=O)cc(C)c4cc3C2)cc1OC
3,246,276
CN1CCC[C@@H]1c1cccnc1.O=C(O)c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.O=C([OH2+])c1ccccc1O.[Mn]
3,246,283
NS(=O)(=O)c1ccc(/N=N/c2nc3[nH]cnc(=S)c3[nH]2)cc1