CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
2,985,000
|
CN1CCN(c2nc(-c3cccs3)cc(C(F)(F)F)n2)CC1
|
2,985,365
|
FC(F)(F)c1cc(-c2ccccc2)nc(NCC2CCCO2)n1
|
2,989,573
|
COc1ccccc1-c1cc(C(F)(F)F)nc(N2CCOCC2)n1
|
2,989,855
|
CSc1nnc2c3cc(F)ccc3n(Cc3ccccc3)c2n1
|
2,991,012
|
Fc1ccc(-c2cc(C(F)(F)F)nc(NCC3CCCO3)n2)cc1
|
2,992,168
|
COc1ccc(-c2cc(C(F)(F)F)nc(N3CCOCC3)n2)cc1OC
|
2,997,107
|
CC1(C)CC(=O)C2=C(C1)NC(=O)CC2c1cccc(F)c1
|
2,997,516
|
Cc1cc(C)n(-c2ccc(C(=O)C(C#N)c3nc4ccccc4n3C)cc2)n1
|
2,997,549
|
Cc1ccc(S(=O)(=O)c2c(N)n(CCN3CCOCC3)c3nc4ccccc4nc23)cc1C
|
2,997,586
|
Cn1ccnc1-c1nc2ccccc2[nH]c1=O
|
2,997,614
|
CCn1c2ccccc2c2cc(C3C(C#N)=C(C)NC(C)=C3C#N)ccc21
|
2,997,634
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCC(C)CC1
|
2,997,652
|
CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2C
|
2,997,660
|
O=C(OC1CCOC1=O)c1ccc(-c2nc3ccccc3s2)s1
|
2,997,668
|
Cc1ccc(CN2CC(C(=O)Nc3ccc4c(C)cc(=O)oc4c3)CC2=O)cc1
|
2,997,677
|
CCOC(=O)c1[nH]c(COC(=O)CCCOc2ccccc2)c(C(=O)OCC)c1C
|
2,997,679
|
c1ccc2c(SCc3cn4cccnc4n3)ncnc2c1
|
2,997,683
|
Cn1ccnc1SCC(=O)Nc1sccc1C#N
|
2,997,686
|
Cc1c(NC(=O)C(C)OC(=O)c2cc3c4ccccc4n(C)c3s2)c(=O)n(-c2ccccc2)n1C
|
2,997,720
|
N#CCc1c(C#N)c(N)nc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c1C#N
|
2,997,731
|
CCOC(=O)c1cc(C(C)=O)c(=O)n(C)c1N
|
2,997,742
|
Cc1nn(-c2ccc(F)cc2)c2c1cc(C#N)c1nc3ccccc3n12
|
2,997,782
|
N#CC1=C(O)C(c2ccccc2)n2c1nc(=O)c1ccccc12
|
2,997,823
|
CC1CC1C(=O)OCc1cc(=O)n2cc(Br)ccc2n1
|
2,997,829
|
Cc1ccccc1OCCN1C(=O)NC2(CCc3ccccc32)C1=O
|
2,997,838
|
COc1ccc(C2=CC(c3c(C)nn(-c4ccccc4)c3Cl)n3nnnc3N2)cc1OC
|
2,997,848
|
Cc1ccc2nc(NCCCN3CCOCC3)c(/C=N/CCCN3CCOCC3)c(=O)n2c1
|
2,997,859
|
O=C(CN1CCN(c2ccccn2)CC1)NCCc1ccccc1
|
2,997,882
|
CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COc1cccc2cccnc12
|
2,997,889
|
CC(C)(C)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
|
2,997,918
|
Cc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3n[nH]c(C)c32)cc1
|
2,997,933
|
Cc1cc(NC(=O)COC(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)no1
|
2,997,936
|
OC1CC(c2ccco2)NC2(CCCCC2)C1
|
2,997,938
|
Cc1ccc(C2Nc3ccccc3-c3nc4ccccc4n32)o1
|
2,997,944
|
CC(=O)N1c2ccccc2C(=O)C1N1CCCCC1
|
2,997,948
|
N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12
|
2,997,950
|
COc1ccc(C(CNC(=O)c2cc(=O)[nH]c3ccccc23)N2CCCC2)cc1
|
2,997,981
|
Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)N3CCN(c4ccccn4)CC3)cc12
|
2,998,002
|
Cn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nnc1C1COc2ccccc2O1
|
2,998,029
|
Cc1nc2sccn2c1-c1nc(C2CC2)c(C(=O)c2ccc3c(c2)NC(=O)CO3)s1
|
2,998,040
|
CC(C(=O)NCc1ccc2c(c1)OCO2)N1c2cccc3cccc(c23)S1(=O)=O
|
2,998,049
|
CCCCC(CC)Cn1c2nc3ccccc3nc2c2c(=N)oc(C)nc21
|
2,998,056
|
Cc1cn2nc(N)c3ccccc3c2n1
|
2,998,061
|
Cn1cccc1C(=O)NC(=O)COC(=O)Cc1coc2ccc3ccccc3c12
|
2,998,062
|
Cc1cc(C)n2cc(CSC3=NCCS3)nc2n1
|
2,998,063
|
CC1CN(Cc2cc(=O)n3ccsc3n2)CC(C)O1
|
2,998,073
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OC1CCOC1=O
|
2,998,075
|
Cc1[nH]nc2c1C(c1cccc(O)c1)C1=C(CC(C)(C)CC1=O)N2
|
2,998,080
|
c1ccc(-c2cnnc(SCc3cn4cccnc4n3)n2)cc1
|
2,998,094
|
C=CCSc1nc2ccccc2n1Cc1nnc(-c2cccs2)o1
|
2,998,099
|
CC1CN(c2nn3c(=O)c4ccccc4nc3c3ccccc23)CC(C)O1
|
2,998,128
|
CCn1c2ccccc2c2nnc(SCc3ccc(C(=O)OC)o3)nc21
|
2,998,135
|
Cc1c(OCC(=O)OC(C)(C)C)ccc2c3c(c(=O)oc12)CCC3
|
2,998,157
|
c1coc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
|
2,998,196
|
CC(C)(C)N1C(=O)Cc2c1nc(N)c1c(N)nc(N3CCCCC3CO)c(C#N)c21
|
2,998,216
|
Cc1ccc(S(=O)(=O)NCC(=O)OC2CCOC2=O)cc1
|
2,998,218
|
O=C(NCc1nc2ccccc2[nH]1)c1ccc(Cl)c(S(=O)(=O)N2CCCC2)c1
|
2,998,245
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCCCC1CC
|
2,998,250
|
O=C1CSC(c2nn(-c3ccccc3)cc2-c2cc3ccccc3oc2=O)N1Cc1ccco1
|
2,998,257
|
Cn1c(/C(C#N)=C2/CCCCCN2)nc2ccccc21
|
2,998,287
|
CC(C)Cn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
|
2,998,304
|
CC1=C(C#N)C(c2cn(-c3ccccc3)nc2-c2cccs2)C(C#N)=C(C)N1
|
2,998,335
|
CCN1C(=S)SC(=O)C1=C1C=C(C)N(CCOC)C(C)=C1
|
2,998,360
|
CC(C)C(NC(=O)OCc1ccccc1)C(=O)OCC(=O)N1C(C)CCCC1C
|
2,998,365
|
COc1ccccc1CC1(C)NC(=O)N(CC(=O)Nc2cc(C)on2)C1=O
|
2,998,374
|
CCOc1ncccc1C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1
|
2,998,397
|
Cc1cccc(Nc2ccccc2C(=O)OCC(=O)N2CCOCC2)c1C
|
2,998,398
|
Nc1c(C(=O)NCC2CCCO2)c2nc3ccccc3nc2n1-c1ccccc1
|
2,998,399
|
COc1ccc2c(-c3ccccc3)cc(N3CCOCC3)nc2c1.O=C(O)C(=O)O
|
2,998,410
|
Cc1noc(C)c1COC(=O)C1CC(O)CN1S(=O)(=O)c1ccc(Cl)cc1
|
2,998,417
|
CCOC(=O)c1ccccc1NC1CC(=O)N(c2ccccc2C)C1=O
|
2,998,457
|
Cc1cc(=O)oc2cc(OCC(=O)N3CCc4ccccc4C3)ccc12
|
2,998,487
|
N#CC(C(=O)NCc1ccccc1)c1nc2ccccc2nc1N1CCCC1
|
2,998,492
|
N=c1oc2ccc3ccccc3c2cc1-c1nnc2n1CCCCC2
|
2,998,500
|
NC(=O)c1ccsc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
|
2,998,525
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)c1ccc2c(c1)OCCO2
|
2,998,537
|
CCCn1c(NC(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)nc2ccccc21
|
2,998,554
|
N#CC(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccccc2[nH]1
|
2,998,581
|
Cn1c(C(C#N)C(=O)c2sc3ccccc3c2Cl)nc2ccccc21
|
2,998,594
|
COC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1
|
2,998,596
|
Nc1cc(C(=O)OCC(=O)N2CCCC2)ccc1Cl
|
2,998,601
|
CC1CCc2c(sc3c2C2=NS(=O)(=O)CCN2C=N3)C1
|
2,998,603
|
Cc1cc(F)ccc1S(=O)(=O)Nc1ccccc1C(=O)Nc1ncn[nH]1
|
2,998,605
|
O=C1CSC(c2cccs2)N1c1ccccc1
|
2,998,630
|
O=C(O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1
|
2,998,636
|
O=c1o[nH]c(-c2ccccc2)c1C1=NCCCCC1
|
2,998,643
|
CCOC(=O)C1=C(CSc2n[nH]c(N)n2)NC(=O)NC1C
|
2,998,649
|
Cc1c(/N=C/c2c(O)n(Cc3ccco3)c(=O)c3ccccc23)c(=O)n(-c2ccccc2)n1C
|
2,998,659
|
O=C(COC(=O)C12CC3CC(CC(C3)C1)C2)NCc1ccco1
|
2,998,682
|
CCN(C(=O)CN1CCN(c2ccc(OC)cc2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
|
2,998,689
|
Cc1ccc(C2SCC(=O)N2Cc2cn3ccsc3n2)o1
|
2,998,692
|
CCOC(=O)c1cc(-c2ccco2)nc2c1c(C)nn2-c1ccccc1
|
2,998,695
|
CCOC(=O)c1sc2c(c1C)C(c1cccs1)C1=C(CCCC1=O)N2
|
2,998,697
|
O=C(CSc1ccccc1C(=O)NCCCN1CCCC1=O)NCc1ccco1
|
2,998,713
|
CCOC(=O)CSC1=C(C#N)C(c2ccc(C)cc2)C2=C(CCCC2=O)N1
|
2,998,732
|
CCCCOc1nc2ccccc2nc1C(C#N)S(=O)(=O)c1ccccc1
|
2,998,734
|
CC(C)CN(C(=O)COC(=O)c1cc2c(s1)CCC2)C1CCS(=O)(=O)C1
|
2,998,788
|
CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccncc1)n2CCOC
|
2,998,790
|
Cc1ccc(-c2[nH]c(=O)n3ccncc23)s1
|
2,998,808
|
CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(N(C)C)cc1
|
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