CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
3,237,213
|
CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(C)c3)N2C1=O
|
3,237,218
|
COC(=O)c1cnn(-c2ccc(C)c(C)c2)c1-n1cccc1
|
3,237,239
|
COc1ccc(-c2cc3nc(C)c(CCC(=O)NCc4ccco4)c(C)n3n2)c(OC)c1
|
3,237,242
|
O=C(Cn1ncc2c3ccccc3n(Cc3cccc(Cl)c3)c2c1=O)N1CCC2(CC1)OCCO2
|
3,237,267
|
O=C(CCn1c(=O)c2ccccc2n(Cc2cc(=O)n3ccccc3n2)c1=O)NCc1ccco1
|
3,237,295
|
CCN(CC)CCCN1C(=O)C(O)=C(C(C)=O)C1c1cccc(OC)c1
|
3,237,302
|
FC(F)(F)c1cc(-c2ccc3c(c2)OCO3)nc(NCc2ccco2)n1
|
3,237,311
|
CC(=O)Nc1c(OC(C)=O)ccc2c(C)cc(=O)oc12
|
3,237,332
|
CCOc1ccccc1-c1nc(C(N)=O)c2[nH]c(=O)n(-c3cccc(C)c3)c2n1
|
3,237,367
|
CCN(CC)CCn1c(SCC(=O)NCc2ccco2)nc2c(sc3ccccc32)c1=O
|
3,237,368
|
CCN(CC)CCOC(=O)c1ccc(NC(=O)CCNC(=O)Cn2ccc3ccccc3c2=O)cc1
|
3,237,391
|
CCOCC(=O)Nc1cc(-c2cn3cccnc3n2)ccc1C
|
3,237,397
|
CCOC(=O)CNC(=O)c1nn(-c2ccc(OCC)cc2)c(=O)c2ccccc12
|
3,237,399
|
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)N3CCCC(C)C3)cc12
|
3,237,408
|
O=C(NCCCN1CCOCC1)C1CC(=O)N(C2CCCCC2)C1
|
3,237,415
|
O=c1c2cc(N3CCOCC3)ccc2[nH]c(=S)n1CCCN1CCCCC1
|
3,237,416
|
COc1ccc(OC)c(NC(=O)CSc2nc3ccccc3c(=O)n2CCNC(C)=O)c1
|
3,237,437
|
O=C(NCCC1=CCCCC1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
|
3,237,462
|
COc1ccc2cc3cc(C(=O)Nc4ccccc4N4CCN(C)CC4)oc3nc2c1
|
3,237,479
|
COc1ccc(CNC(=O)c2ccc(N3CCCC3=O)cc2)cc1
|
3,237,492
|
COc1ccc2nc3oc(C(=O)NC4CCN(Cc5ccccc5)CC4)cc3cc2c1
|
3,237,502
|
Cc1ccc2c(c1)c1c(n2CC(O)Cn2nc(C)c(Br)c2C)C(=O)CCC1
|
3,237,509
|
CCOC(=O)N1CCN(C(=O)c2cccn3c(=O)c4sccc4nc23)CC1
|
3,237,518
|
CCN(CC)c1nc2cc(OC)ccc2cc1C#N
|
3,237,525
|
COc1ccc2nc3oc(C(=O)N4CCCCC4)cc3cc2c1
|
3,237,531
|
O=C(NCC1CCCO1)c1coc2nc3ccccc3nc12
|
3,237,535
|
CCOC(=O)c1oc2ccccc2c1NC(=O)COc1cccc(OC)c1
|
3,237,551
|
COc1ccccc1NC(=O)c1oc2ccccc2c1NC(=O)c1ccco1
|
3,237,558
|
O=c1oc2ccccc2cc1-c1nc2ccccc2o1
|
3,237,559
|
O=C(c1cccn2c(=O)c3ccc(Cl)cc3nc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
3,237,571
|
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1cccs1
|
3,237,580
|
CCOC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)CC1
|
3,237,585
|
O=C(Cn1c(=O)c(C(F)(F)F)nc2ccccc21)N1CCC2(CC1)OCCO2
|
3,237,599
|
O=C(CCNC(=O)c1ccc(Br)o1)NCc1ccccn1
|
3,237,605
|
CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(OC)cc(OC)c1
|
3,237,608
|
Cc1ccc(-c2cc(C(=O)NCc3ccco3)c3ccccc3n2)o1
|
3,237,613
|
Cc1conc1NC(c1cccs1)c1ccc2cccnc2c1O
|
3,237,626
|
O=C(NCc1ccco1)c1ccc2nc3sc4c(c3c(=O)n2c1)CCCC4
|
3,237,658
|
Cc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)c2ccc3c(c2)OCO3)cc1
|
3,237,660
|
N#Cc1nn(-c2ccccc2)nc1N1CCCCC1
|
3,237,670
|
CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN3CCCCC3)ccc2c1=O
|
3,237,676
|
N#CC1=C(N)N(c2ccccc2)C2=C(C(=O)CCC2)C1c1ccsc1
|
3,237,678
|
CCN(CC)S(=O)(=O)c1ccc2oc(C(=O)Nc3ccc(OC)cc3OC)c(C)c2c1
|
3,237,688
|
CCOC(=O)C(NC(=O)CC)(Nc1sc2c(c1C(=O)OC)CCN(C)C2)C(F)(F)F
|
3,237,692
|
O=C(NCCCN1CCCCC1)c1ccc2c(=O)n(CCc3ccccc3)c(=O)[nH]c2c1
|
3,237,701
|
COCCn1cc(C(=O)NCCCN2CCC(C)CC2)c2c3ccccc3n(C)c2c1=O
|
3,237,723
|
COc1cccc(CN2CCCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1
|
3,237,743
|
COc1ccc(NC(C)=O)cc1NC(=O)CCn1c(=O)sc2ccccc21
|
3,237,751
|
Cc1ccc(CNC(=O)c2cn(C3CCCCC3)c(=O)c3c2c2ccccc2n3C)o1
|
3,237,758
|
O=C(Nc1ccc2oc(-c3ccccc3F)nc2c1)c1ccc2c(c1)OCCO2
|
3,237,764
|
CC1CCCN(c2nc3ccsc3c(=O)s2)C1
|
3,237,771
|
COc1cc(C(=O)Nc2ccc(-c3nc4cc(C)ccc4o3)c(O)c2)cc(OC)c1OC
|
3,237,786
|
Cc1cccn2c(=O)c3cc(C(=O)N4COCC4(C)C)n(C)c3nc12
|
3,237,794
|
COc1ccc(C2C(C(=O)Nc3cccc(C)n3)c3ccccc3C(=O)N2C)cc1OC
|
3,237,796
|
Cc1csc2ncc(C(=O)Nc3ccon3)c(=O)n12
|
3,237,798
|
CCOC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccccc3)C(=O)N12
|
3,237,799
|
COc1cccc2sc(Nc3nnc(-c4cccs4)o3)nc12
|
3,237,810
|
COCCN1Cc2cccc(C(=O)Nc3cc(C)cc(C)c3)c2C1=O
|
3,237,815
|
CCOC(=O)N1CCN(C(=O)c2cc(-c3ccc(OCC)cc3)nc3ccccc23)CC1
|
3,237,817
|
CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3ccccc3C)N2C1=O
|
3,237,826
|
CCC1CCCN1Cn1cnc2c([nH]c3ccc(OC)cc32)c1=O
|
3,237,828
|
CCOC(=O)c1sc2ccc(S(=O)(=O)N3CCOCC3)cc2c1N
|
3,237,841
|
CCOC(=O)N1CCC(Nc2nc3ccccc3n3nnnc23)CC1
|
3,237,845
|
O=C(NCCCN1CCOCC1)c1cc2c(=O)[nH]c3ccccc3c2s1
|
3,237,856
|
COc1cccc(C2C=C(c3ccc(Br)s3)Nc3ncnn32)c1OC
|
3,237,865
|
CS(=O)(=O)c1nc(-c2ccco2)cc(C(F)(F)F)n1
|
3,237,877
|
CC(=O)c1cc2cc(O)ccc2o1
|
3,237,879
|
COc1ccc2cc(C#N)c(NC(C)C)nc2c1
|
3,237,885
|
CCCCOn1c(C)c(C(=O)OCC)c2c3nonc3ccc21
|
3,237,886
|
CCOC(=O)CN1CC23C=CC(O2)C(C(=O)NC2CCCCC2)C3C1=O
|
3,237,927
|
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCC(C)CC3)cc12
|
3,237,939
|
COc1ccc(C)cc1NC(=O)c1cc2cc3ccc(C)cc3nc2o1
|
3,238,000
|
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1cccc(-c2cn3cccnc3n2)c1
|
3,238,008
|
CCOC(=O)C1CCCN(C(=O)CCC(=O)Nc2ccc3nc(N4CCOCC4)cc(C)c3c2)C1
|
3,238,011
|
Cn1c(C(=O)NCCCN2CCCC2=O)cc2c(=O)n3ccccc3nc21
|
3,238,018
|
Cc1cccc(-n2c(=O)[nH]c3c(C(N)=O)nc(C(C)C)nc32)c1
|
3,238,021
|
COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)NC(C)C)n1
|
3,238,028
|
CCOC(=O)c1s/c(=N/C(=O)c2ccc(S(=O)(=O)N3CC(C)OC(C)C3)cc2)n(C)c1C
|
3,238,048
|
CCN(CC)c1cc(C)c2cc(NC(=O)CNC(C)=O)ccc2n1
|
3,238,061
|
COc1ccc2cc3cc(C(=O)NCCN4CCc5ccccc5C4)oc3nc2c1
|
3,238,088
|
O=C(O)CCCCCNc1nc(=S)[nH]c2ccccc12
|
3,238,100
|
CSc1ccccc1NC(=O)c1cc(-c2cccs2)on1
|
3,238,140
|
O=C(Nc1cccnc1)c1coc(=O)c2ccccc12
|
3,238,142
|
CC(C)(C)c1ccc(C(=O)CCCSC2=C(C#N)C(c3ccco3)C3=C(CCCC3=O)N2)cc1
|
3,238,147
|
O=C(NCc1ccco1)c1cc2c(s1)CSC2
|
3,238,149
|
CC1(C)CC(=O)c2cc(OCC(=O)O)ccc2O1
|
3,238,161
|
CCn1cc(CNC(=O)CCc2ccc(OC)cc2)cn1
|
3,238,164
|
O=C(CCN1CCN(c2ccc(F)cc2)CC1)Nc1ccc(F)cc1
|
3,238,189
|
CCOC(=O)N1CCN(C(=O)COc2ccc3c(c2)C(=O)CC2(CCN(C(C)=O)CC2)O3)CC1
|
3,238,190
|
COc1cc(NC(=O)c2noc3c2CCC3)c(OC)cc1Cl
|
3,238,238
|
Cn1c(C(=O)O)c(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
|
3,238,251
|
CCCCNC(=O)CC1N=C2c3ccccc3N=C(SCC(=O)Nc3cccc(OC)c3)N2C1=O
|
3,238,263
|
O=C(CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)NCC1CCCO1
|
3,238,269
|
Cc1ccc2nc3ccc(N4CCCC4)nn3c(=O)c2c1
|
3,238,290
|
CCOC(=O)c1oc2ccccc2c1NC(=O)c1ccc(S(=O)(=O)N(C)C)cc1
|
3,238,303
|
CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCN(CC)CC)ccc2c1=O
|
3,238,304
|
CC(C)C1N=C2c3ccccc3N=C(SCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)N2C1=O
|
3,238,329
|
CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(CC2CCCO2)/c1=N/C(C)=O
|
3,238,331
|
CCOc1ccc(NC(=O)c2oc3ccccc3c2NC(=O)C2CC2)cc1
|
3,238,339
|
COC(=O)c1cccnc1-n1c(=O)c2cccnc2n(Cc2ccc(Cl)cc2)c1=O
|
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