Datasets:
aanyam
/
lab4_data

Dataset card Data Studio Files
xet
Community
1
CID
int64
199
136M
smiles
stringlengths
8
226
3,238,360
O=C(CN1CCCC1)N1CCCc2c1c(=O)oc1ccc(OCc3ccccc3)cc21
3,238,385
Cc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3c3c(C)cc(C)nn23)cc1
3,238,397
Cn1/c(=N/C(=O)CSCC(=O)N2CCCC2)sc2ccccc21
3,238,402
O=C(CSc1ccc2nnc(-c3cccc(F)c3)n2n1)NCC1CCCO1
3,238,409
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCC4)ccc3c2=O)cc1
3,238,411
CCCOc1ccc2oc(=O)c3c(c2c1)CCCN3C(=O)CN1CCCC(C(=O)OCC)C1
3,238,415
CN(C)c1ccc(C2C=C(c3ccc(Cl)cc3OC(F)F)Nc3ncnn32)cc1
3,238,436
CC(C)N1C(=O)CCC1C(=O)NC1CCCC1
3,238,441
O=c1[nH][nH]c(=O)c2cc(N3CCCC3)ccc12
3,238,489
Cc1ccc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)cc1
3,238,499
CCOc1ccc(-c2nnc3ccc(SCC(=O)NCc4ccco4)nn23)cc1
3,238,500
COc1ccc(CCNC(=O)c2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)cc1OC
3,238,506
CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)Nc3nc4ccccc4s3)cc2)CC1
3,238,509
Cc1ccc2cc3cc(C(=O)N4CCC5(CC4)OCCO5)oc3nc2c1
3,238,525
CCN(CC)CCCNC(=O)c1cn(CCOC)c(=O)c2c1c1ccccc1n2C
3,238,535
COCCN1Cc2cccc(C(=O)Nc3ccc(C)c(C)c3)c2C1=O
3,238,559
COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)N2CCCCC2C)n1
3,238,591
CCOC(=O)c1sc(Nc2nc3c(OC)cccc3s2)nc1C
3,238,609
CCOC(=O)N1CCC(NC(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2CO)CC1
3,238,612
COc1cc2[nH]c(=O)n(CCCC(=O)N3CC=C(c4ccccc4)CC3)c(=O)c2cc1OC
3,238,615
CCOc1ccc2c(c1)s/c(=N\C(=O)C1CC1)n2C
3,238,623
O=C(CSc1ccc2nnc(-c3ccccc3)n2n1)NCC1CCCO1
3,238,630
Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1c(-c2ccccc2Cl)noc1C
3,238,652
Cc1ccc(-c2nc3ncccn3c2NC(=O)C2CC2)cc1
3,238,670
Cc1ccccc1CSc1nc2n(n1)C(c1cccs1)C1=C(CCCC1=O)N2
3,238,672
CCOC(=O)c1sc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CC)c3n2)nc1C
3,238,678
CCN(CC)c1ccc(/C=N/C(C#N)=C(\N)C#N)cc1
3,238,681
Cc1cc(C)n2nc3nc(N4CCCC4)nc(-c4ccccc4)c3c2n1
3,238,691
Cc1ccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)o1
3,238,694
COc1ccc2cc3cc(C(=O)NCCN4CCN(c5ccccc5F)CC4)oc3nc2c1
3,238,734
COC(=O)C1=C(NC(=O)c2ccc(C)cc2)CCS1
3,238,745
Cc1ccc2cc3cc(C(=O)N4CCN(C(=O)c5ccco5)CC4)sc3nc2c1
3,238,760
FC(F)(F)c1cc(-c2ccco2)nc(-n2nnc3ccccc32)n1
3,238,788
CCOc1cc2[nH]c(=O)n(CCC(=O)NCCc3ccccc3)c(=O)c2cc1OCC
3,238,797
COCCCNC(=O)CCC(=O)Nc1ccc2nc(N3CCOCC3)cc(C)c2c1
3,238,809
COc1ccc(-n2nc(C(=O)NCc3ccco3)c3c4ccccc4n(C)c3c2=O)cc1Cl
3,238,820
COc1cccc(-c2cc(C(F)(F)F)nc(-n3cncn3)n2)c1
3,238,855
CCCCn1c(SCC(=O)NCC2CCCO2)nc2ccc(N3CCOCC3)cc2c1=O
3,238,863
O=C(CC1N=C2c3ccccc3N=C(SCc3ccc(Cl)cc3)N2C1=O)NCc1ccco1
3,238,893
O=C(c1ccco1)N1CCN(C(=O)c2cccn3c(=O)c4c5c(sc4nc23)CCCC5)CC1
3,238,895
Cc1csc2ncc(C(=O)NCc3ccco3)c(=O)n12
3,238,907
CCc1c(C)sc(NC(=O)c2cc(-c3cc(OC)ccc3OC)on2)c1C#N
3,238,919
CSCCC(NC(=O)C1CCC(C)CC1)C(=O)NCCN1CCOCC1
3,238,926
NC(=O)CSC1=Nc2ccccc2C2=NC(CCC(=O)NCc3ccc(F)cc3)C(=O)N12
3,238,933
O=C(Nc1c(C(=O)Nc2cccc(F)c2)oc2ccccc12)c1ccc2c(c1)OCO2
3,238,957
O=C(CC1CCS(=O)(=O)C1)Nc1ccc[nH]c1=O
3,238,981
COc1ccc(CCNC(=O)CC2Nc3ccccc3NC2=O)cc1OC
3,239,008
COc1cccc2cc(-c3nc(-c4cccs4)cs3)c(=O)oc12
3,239,010
O=C(O)c1ccccc1NCc1ccncc1
3,239,011
COc1ccc(C2C3=C(CC(C)(C)CC3=O)N(CCN3CCOCC3)C3=C2C(=O)CC(C)(C)C3)cc1
3,239,019
CCOC(=O)N1CCN(C(=O)CSCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)CC1
3,239,029
CCOC(=O)COc1ccc2c(c1)C(=O)CC(C)(C)O2
3,239,035
COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCCN4CCCCC4)ccc3c2=O)cc1
3,239,064
COC(=O)c1ccc2c(=O)n(Cc3ccc4c(c3)OCO4)c(SCC(=O)N3CCCC3)nc2c1
3,239,065
Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCO4)on2)n(-c2ccccc2)n1
3,239,087
CCN1CCN(C(=O)CCCCCn2c(=O)[nH]c3cc(C(=O)OC)ccc3c2=O)CC1
3,239,089
Cc1ccc2cc3cc(C(=O)NCCN4CCOCC4)oc3nc2c1
3,239,120
Cn1c2ccccc2c2c(C(=O)N3CCN(c4ccccc4)CC3)cn(C3CCCC3)c(=O)c21
3,239,125
CCOC(=O)CC(=O)CSc1nc2c(c(C)c1C#N)CCC2
3,239,145
COc1ccc(C2C3=C(CCCC3=O)Nc3nc4ccccc4n32)c(OC)c1OC
3,239,161
C=CCn1c(=O)c(C#N)cc2c(=O)n3ccccc3nc21
3,239,167
CCOC(=O)N1CCC(NC(=O)CCc2cn(C)c3ccccc23)CC1
3,239,181
CCOc1ccc(C(=O)Nc2cccc(-c3nc4cccnc4o3)c2)cc1Cl
3,239,215
CCCn1c(=S)[nH]c2cc(C(=O)N3CCCC(C(=O)OCC)C3)ccc2c1=O
3,239,222
CC1CCN(CCCn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)CC1
3,239,234
COCCn1cc(C(=O)N2CCCC(C)C2)c2c3ccccc3n(C)c2c1=O
3,239,252
Cc1ccc(-c2cn3cccnc3n2)cc1NC(=O)c1ccc(Br)o1
3,239,255
COc1ccc(-c2nn(C)c3sc(C(=O)NCc4ccco4)cc23)cc1OC
3,239,269
COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2cc(C)on2)n1
3,239,275
CCN1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)c3c2c2ccccc2n3C)CC1
3,239,298
COc1ccc(-c2nc(N3CCCC3)nc3nn4c(C)cc(C)nc4c23)cc1
3,239,325
COc1ccccc1CNC(=O)CNC(=O)Cn1cnc2ccccc2c1=O
3,239,326
COc1cccc(Cn2c(=S)[nH]c3ccc(N4CCOCC4)cc3c2=O)c1
3,239,334
CC1CCCN(CCCNC(=O)c2coc3nc4ccccc4nc23)C1
3,239,341
CCOC(=O)N1CCC(NC(=O)c2cc3cc4cc(OC)ccc4nc3o2)CC1
3,239,354
CCCCCn1c(=O)[nH]c2cc(C(=O)NCCN(CC)CC)ccc2c1=O
3,239,386
Cc1c2c(n3c(nc4ccccc43)c1C#N)N(Cc1ccccn1)CC2
3,239,389
CCCCn1c(SCC(=O)NCc2ccccc2)nc2ccc(N3CCOCC3)cc2c1=O
3,239,397
Cc1cc(N2CCC(C)CC2)nc2ccc(N3C(=O)CCC3=O)cc12
3,239,415
Cc1cccn2c(=O)c3cc(C(=O)N(C)C)n(C)c3nc12
3,239,423
CCOc1ccc(-n2nc(C(=O)N3CCOCC3)c3ccccc3c2=O)cc1
3,239,428
COc1ccc(-c2cc(C(F)(F)F)nc(N3CCCCC3)n2)cc1OC
3,239,451
O=C1c2ccccc2NC2CCCCCN12
3,239,456
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCC(C)CC3)cc12
3,239,461
Cc1cccn2c(=O)c3cc(C(=O)NCc4ccccn4)n(C)c3nc12
3,239,469
O=C(O)CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3
3,239,486
COCCn1c(=O)[nH]c2cc(C(=O)NCCN3CCN(c4ccccc4)CC3)ccc2c1=O
3,239,490
COc1ccc(-c2nc(N3CCOCC3)nc3nn4c(C)c(CCC(=O)O)c(C)nc4c23)cc1
3,239,492
Fc1ccccc1N1CCN(c2nc3ccccc3n3nnnc23)CC1
3,239,494
COc1ccc(CCNC(=O)CCN2C(=O)COc3ccccc32)cc1OC
3,239,514
COC(=O)c1ccc(C2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1
3,239,542
COCCn1c(=O)[nH]c2cc(C(=O)NCc3cccnc3)ccc2c1=O
3,239,560
N#CCSc1nc(Nc2ccc3c(c2)OCO3)c2ccccc2n1
3,239,566
CCOC(=O)C1=C(c2ccccc2)NC(SCC(=O)Nc2cccc(C)c2)=C(C#N)C1c1ccco1
3,239,574
COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1
3,239,575
CCCCCn1c(=O)[nH]c2cc(C(=O)NCc3ccc4c(c3)OCO4)ccc2c1=O
3,239,576
c1ccc2c(c1)nc(Nc1ccc3c(c1)OCO3)c1nnnn12
3,239,594
CCOC(=O)N1CCC(NC(=O)C2CCN(c3ccc(N4CCOCC4)nn3)CC2)CC1
3,239,597
Cn1c2ccccc2c2c(C(=O)N3CCC4(CC3)OCCO4)cn(C3CCCC3)c(=O)c21
3,239,606
CCN1CCN(c2ncc(C(=O)Nc3ccccc3C(=O)OC)c3ccccc23)CC1