Datasets:
aanyam
/
lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
3,239,644
Cc1ccc(C2C3CSCC=C3C(C#N)=C(N)C2(C#N)C#N)cc1
3,239,653
COc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccco2)cc1
3,239,671
COCC(=O)Nc1c(C(=O)Nc2ccccc2OC)oc2ccccc12
3,239,684
COc1ccc(-c2cc(C(=O)Nc3ccccc3SC)no2)cc1OC
3,239,718
CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccccc1OC
3,239,750
CCOC(=O)Cc1csc(NC(=O)c2cnc3scc(C)n3c2=O)n1
3,239,783
Cc1sc2nc3c(C(=O)N4CCN(c5ncccn5)CC4)cccn3c(=O)c2c1C
3,239,787
CC1CCN(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)CC1
3,239,806
COc1ccc(-n2c(=O)[nH]cc(C(=O)N3CCc4ccccc43)c2=O)cc1
3,239,815
COC(=O)c1cc(=O)nc2sc(-c3cccs3)nn12
3,239,826
COc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1
3,239,827
Cn1c(C(=O)NCc2ccccn2)cc2c(=O)n3ccccc3nc21
3,239,838
O=C(c1ccc2nc3ccc(Cl)cc3c(=O)n2c1)N1CCC2(CC1)OCCO2
3,239,876
Cn1c(C(=O)N2CCc3ccccc32)cc2c(=O)n3ccccc3nc21
3,239,881
Cc1cccn2c(=O)c3cc(C(=O)N4CCN(c5ccccc5)CC4)n(C)c3nc12
3,239,897
COCCn1c(=S)[nH]c2cc(C(=O)NCCCN3CCOCC3)ccc2c1=O
3,239,902
CCOC(=O)N1CCN(C(=O)c2cnn3c(C)c(Cc4ccc(C)cc4)c(C)nc23)CC1
3,239,905
CCOc1ccccc1CNC(=O)CCN1C(=O)COc2ccccc21
3,239,909
CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)CC1
3,239,914
COC(=O)C(C)Sc1ccc2nnc(-c3ccc(F)cc3)n2n1
3,239,936
Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCCC4=O)n(C)c3nc12
3,239,955
COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4F)CC3)ccc2c1=O
3,239,960
COc1ccc2cc3cc(C(=O)NCC4CCCO4)oc3nc2c1
3,240,038
COc1ccc(CCNC(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)cc1OC
3,240,046
COc1cc(OC)cc(-c2nnc(Nc3nc4c(F)cccc4s3)o2)c1
3,240,065
Cc1cccc(NC(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)n1
3,240,093
CN(C)c1oc(-c2ccccc2)nc1C#N
3,240,106
CCCCn1c(SCC(=O)NCc2ccco2)nc2ccc(N3CCOCC3)cc2c1=O
3,240,115
CCOC(=O)CNc1c(-c2ccc(F)cc2)nc2cnccn12
3,240,153
O=C(OCCNC(=O)c1cc2ccccc2oc1=O)c1cccnc1
3,240,165
O=C(CCS(=O)(=O)c1ccc(Br)cc1)N1CCN(c2ccccc2F)CC1
3,240,171
Cc1nc2ccc3nc(NC(=O)c4ccco4)sc3c2s1
3,240,186
CC1Cc2ccccc2N1C(=O)C1CCCN(S(=O)(=O)c2cccc3nsnc23)C1
3,240,192
Cc1c2c(n3c(nc4ccccc43)c1C#N)N(Cc1cccnc1)CC2
3,240,205
COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCCC3)n2)cc1
3,240,209
CCOC(=O)c1s/c(=N/C(=O)c2ccc(OC)c(OC)c2)n(C)c1C
3,240,217
Nc1ccccc1C(=O)Nc1cccc(C(=O)O)c1
3,240,283
O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NC3CCCCC3)C(=O)N12)NCc1ccco1
3,240,302
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC(C)C)/c1=N/C(=O)c1ccco1
3,240,323
COc1ccc(OC)c(-c2cc(C(=O)Nc3cc(C)n(Cc4ccc(Cl)cc4)n3)no2)c1
3,240,329
CCOC(=O)N1CCC(NC(=O)c2cc3c(-c4ccc(OC)c(OC)c4)nn(C)c3s2)CC1
3,240,331
O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N12)NCC1CCCO1
3,240,360
Cc1ccc(NC(=O)CN(C)S(=O)(=O)c2cccc3nsnc23)cc1Cl
3,240,366
CCOC(=O)N1CCN(C(=O)c2ccc3nc4cc(Cl)ccc4c(=O)n3c2)CC1
3,240,455
O=C(CCNC(=O)Cn1ccc2ccccc2c1=O)NCCN1CCN(c2cccc(Cl)c2)CC1
3,240,478
CCOC(=O)N1CCN(C(=O)c2oc3ccc(S(=O)(=O)N4CCCCC4)cc3c2C)CC1
3,240,480
CCOCC(=O)Nc1ccc(-c2cn3cccnc3n2)cc1
3,240,486
O=C(Nc1cccc(-c2cn3cccnc3n2)c1)c1ccc2c(c1)OCO2
3,240,487
Cc1ccc2cc3cc(C(=O)NCCC(C)C)oc3nc2c1
3,240,492
CC1(C)N=C(c2cccc(F)c2)C(=O)N1
3,240,494
Cc1cccc2nc(Cn3c(=O)n(CCC(=O)NCc4ccco4)c(=O)c4ccccc43)cc(=O)n12
3,240,511
CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCOCC3)ccc2c1=O
3,240,530
O=C(C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1)N1CCn2c1nc1ccccc12
3,240,538
CCN1CCN(CCCNC(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1
3,240,539
COCCn1c(=S)[nH]c2ccc(N(C)C)cc2c1=O
3,240,563
COCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCN(c4ccc(F)cc4)CC3)ccc2c1=O
3,240,582
COc1ccc2cc3cc(C(=O)NCCc4ccc(OC)c(OC)c4)oc3nc2c1
3,240,589
COc1ccc(OC)c(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c1
3,240,592
Cc1cccn2c(=O)c3cc(C(=O)N4CCC5(CC4)OCCO5)n(C)c3nc12
3,240,595
CCOC(=O)N1CCC(N(CCCOC)C(=O)Nc2cccc(OC)c2)CC1
3,240,632
Cc1ccc(CCNC(=O)c2coc3nc4ccccc4nc23)cc1
3,240,652
Cc1cccn2c(=O)c3cc(C(=O)N4CCCc5ccccc54)n(C)c3nc12
3,240,654
C=CCn1c2ccccc2c2nnc(SC(CC)C(=O)Nc3nc(C)c(C(=O)OCC)s3)nc21
3,240,666
O=C(CN1C(=O)COc2ccccc21)NCCCN1CCc2ccccc2C1
3,240,678
FC(F)(F)c1cc(-c2ccco2)nc(NCc2cccnc2)n1
3,240,696
COc1ccc2nc3sc(C(=O)N4CCN(C)CC4)cc3cc2c1
3,240,698
CCOC(=O)N1CCC(NC(=O)c2cc(C)c3c(C)nn(-c4ccccc4)c3n2)CC1
3,240,699
CC(NC(=O)c1noc2c1CCCC2)c1ccccc1
3,240,704
Cc1ccc2nc3c(cc(C(=O)NCc4ccccc4)c(=N)n3CCCn3ccnc3)c(=O)n2c1
3,240,720
CC1(C)CC(=O)C2=C(C1)N(CCN1CCOCC1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(Cl)cc1
3,240,728
O=c1nc2c(-c3ccccc3F)n[nH]n2c2ccccc12
3,240,735
O=C(O)c1ccc2c(c1)NC(=O)C(N1CCCC1)S2
3,240,740
Cc1ocnc1C(=O)Nc1ccc(Cl)cc1
3,240,743
O=C1c2ccccc2C(O)N1Cc1ccccc1
3,240,765
CCOc1cccc2cc(-c3cn4cc(C)ccc4n3)c(=O)oc12
3,240,771
COC(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NC(CC(C)C)C(=O)OC
3,240,778
Cc1cc(C)cc(NC(=O)C2CCN(S(=O)(=O)c3c(C)n[nH]c3C)CC2)c1
3,240,783
CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc21
3,240,791
Cc1cccc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)n1
3,240,802
CCOc1cccc2cc(-c3nnc(-c4ccccc4)o3)c(=O)oc12
3,240,809
CC(C)OCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
3,240,818
CCOC(=O)c1cnc2cc3c(cn2c1=O)CCCC3
3,240,823
Cc1cc(NC(=O)CSc2ccc3nnc(-c4ccccc4)n3n2)no1
3,240,839
CCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
3,240,856
CC(C)Cn1cc(C(=O)NCc2cccs2)c2c3ccccc3n(C)c2c1=O
3,240,857
CCCN1CC=C2C(C#N)=C(N)C(C#N)(C#N)C(c3cccc(OC)c3OC)C2C1
3,240,858
O=C(CCS(=O)(=O)c1ccc(Br)cc1)NCc1cccs1
3,240,864
Fc1ccc(CNc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
3,240,886
CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)C(OC(C)=O)C1OC(C)=O
3,240,905
COc1ccc(OC)c(CNC(=O)CCN2C(=O)COc3ccccc32)c1
3,240,971
CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(c1cccnc1)O2
3,240,994
COc1cccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)c1
3,241,015
CC1CCN(CCCNC(=O)c2coc3nc4ccccc4nc23)CC1
3,241,035
COC(=O)c1cc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)cc(C(=O)OC)c1
3,241,039
Cc1ccc(-n2c(=O)[nH]c3c(C(N)=O)nc(-c4ccc(C)o4)nc32)cc1
3,241,064
Cn1cc(C(=O)N2CCN(C(=O)c3ccco3)CC2)c2c3ccccc3n(C)c2c1=O
3,241,066
COCCCn1c(=S)[nH]c2ccc(N3CCOCC3)cc2c1=O
3,241,093
COc1ccc(-c2ccc(=O)n(Cc3cc(=O)n4ccccc4n3)n2)cc1
3,241,101
CCOC(=O)c1oc2ccccc2c1NC(=O)c1cccc(OC)c1OC
3,241,106
O=c1c2cccc3c2c(nn1CN1CCOCC1)-c1ccccc1-3