CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
2,999,864
|
O=C(CCOc1ccccc1)NCC(c1ccco1)N1CCCCC1
|
2,999,875
|
CC(=O)NCC(=O)OC(C)C(=O)Nc1ccc(C(C)=O)cc1
|
2,999,887
|
COc1ccc(C2C3=C(Nc4ncnn42)c2ccccc2CCC3)cc1
|
2,999,890
|
CCCCCCNC(=O)C(C#N)c1nc2ccccc2nc1N1CCCC1
|
2,999,936
|
COc1ccc2oc(=O)c(C(=O)NCC3CCCO3)cc2c1
|
2,999,943
|
CCOC(=O)c1sc(N)c(C#N)c1COC(=O)CNC(=O)c1ccccc1
|
2,999,946
|
COc1cc2c(C#N)c(N3CCN(c4ccccc4OC)CC3)nc(N)c2c(N)n1
|
2,999,948
|
Cc1cc(-c2ccco2)n2c(nc3ccccc32)c1C#N
|
2,999,958
|
Cc1ccc(S(=O)(=O)c2c(N)n(CC3CCOC3)c3nc4ccccc4nc23)cc1
|
2,999,959
|
COc1ccccc1COCC(O)CNCC1(N2CCCCC2)CCCCC1.O=C(O)C(=O)O
|
2,999,990
|
CCOC(=O)c1sc(NC(=O)c2cccs2)cc1C
|
3,000,018
|
CCCCC(CC)Cn1c(N)c(C#N)c2nc3ccccc3nc21
|
3,000,022
|
CCCn1c(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)nc2ccccc21
|
3,000,025
|
COc1ccc(C2C=C(c3ccccc3)Nc3nc(CCCO)nn32)cc1
|
3,000,028
|
COc1ccc(C2=CC(c3ccc(Cl)cc3)n3cnnc3N2)cc1OC
|
3,000,047
|
CCCCn1c2c(c(=O)n(C)c1=O)C(c1ccc(OC)cc1)N1CCCCCC1=N2
|
3,000,058
|
c1cncc(C2Nc3ccccc3-c3nc4ccccc4n32)c1
|
3,000,076
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1C(=O)OCC(=O)N1CCc2ccccc2C1
|
3,000,089
|
COc1cc2c(C#N)c(N3CCOCC3)nc(N)c2c(N)n1
|
3,000,110
|
O=C(Cc1cn2ccsc2n1)Nc1nc2c(s1)CN(Cc1ccccc1)CC2
|
3,000,130
|
CCOC(=O)c1cc(-c2ccncc2)nc2c1c(C)nn2-c1ccccn1
|
3,000,167
|
O=C(Nc1nccs1)c1cc(N2CCOCC2)nc2ccccc12
|
3,000,168
|
Cc1cc(C)n2cc(CSc3ncccc3C(=O)O)nc2n1
|
3,032,277
|
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
|
3,046,034
|
C[C@@H](CCc1ccccc1)NC[C@H](O)c1ccc(O)c(C(N)=O)c1
|
3,055,941
|
Cc1ccc2c(c1)c1c3n2CCN=C3CCC1
|
3,080,182
|
COc1ccc2c(c1)cc1n2CCN=C1N
|
3,080,187
|
COc1ccc2c(c1)cc1n2CCN2CCCN=C12
|
3,098,234
|
CCN1C(=O)/C(=C2\C=Cc3ccccc3N2CC)OC1=S
|
3,106,028
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1/N=C/N(C)C
|
3,124,675
|
CCCn1c(=C(C#N)C#N)s/c(=C2\C=Cc3ccccc3N2CC)c1=O
|
3,162,354
|
O=C1CC(c2ccc(F)cc2)C2=C(CCCC2=O)N1
|
3,162,372
|
Cc1ccccc1C1CC(=O)NC2=C1C(=O)CCC2
|
3,162,382
|
COC(=O)c1ccc(C2CC(=O)NC3=C2C(=O)CCC3)cc1
|
3,232,584
|
CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(CCC#N)c2n1
|
3,232,590
|
COCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(N3CCNCC3)nc21
|
3,232,592
|
CN1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1
|
3,232,594
|
CN1CCN(c2ncc3nc(-c4ccccc4)c(=O)n(CCC#N)c3n2)CC1
|
3,232,596
|
CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
|
3,232,612
|
COc1ccc(-c2nc3cnc(OC)nc3n(Cc3cccs3)c2=O)cc1
|
3,232,624
|
COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N(C)C)nc32)c1
|
3,232,626
|
COc1ccc(-c2nc3cnc(Oc4ccccc4)nc3n(C3CC3)c2=O)cc1
|
3,232,627
|
O=c1c(-c2cccs2)nc2cncnc2n1-c1ccccc1
|
3,232,636
|
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCOCC3)nc2n1CCc1ccccc1
|
3,232,650
|
COc1ccc2[nH]cc(CCNc3ncncc3-c3ccccc3C)c2c1
|
3,232,662
|
COc1ccc(-c2nc3cnc(OC)nc3n(C3CC3)c2=O)cc1
|
3,232,697
|
O=c1c(-c2ccccc2)nc2cnc(N3CCNCC3)nc2n1C1CC1
|
3,232,699
|
CN(C)c1ncc2nc(-c3ccc(F)cc3)c(=O)n(C[C@H]3CCCO3)c2n1
|
3,232,700
|
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(CCC#N)c3n2)CC1
|
3,232,701
|
CCNc1ncc2nc(C)c(=O)n(CCc3ccccc3)c2n1
|
3,232,708
|
O=c1c(-c2ccc(F)cc2)nc2cnc(N3CCNCC3)nc2n1Cc1ccc(F)cc1
|
3,232,723
|
Cn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(N3CCNCC3)nc21
|
3,232,726
|
N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCOCC3)nc21
|
3,232,738
|
O=S(=O)(c1ccccc1)N1CCC2(CCCN(c3ncccn3)C2)CC1
|
3,232,739
|
O=c1cnc2cnc(N3CCNCC3)nc2n1CCc1ccccc1
|
3,232,765
|
COCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
|
3,232,773
|
CCNc1ncc2nc(-c3cccs3)c(=O)n(Cc3cccc(OC)c3)c2n1
|
3,232,777
|
CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCc3ccccc3)c2n1
|
3,232,783
|
COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(N3CCNCC3)nc21
|
3,232,790
|
CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(C)c2n1
|
3,232,792
|
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(CCC#N)c2n1
|
3,232,802
|
COCCn1c(=O)c(-c2cccs2)nc2cnc(OC)nc21
|
3,232,809
|
COCCn1c(=O)c(-c2ccc(OC)cc2)nc2cnc(Nc3cccc(OC)c3)nc21
|
3,232,810
|
CCNc1ncc2nc(-c3cccc(C#N)c3)c(=O)n(Cc3cccc(OC)c3)c2n1
|
3,232,811
|
CN1CCN(c2ncc3nc(-c4cccs4)c(=O)n(-c4ccccc4)c3n2)CC1
|
3,232,813
|
COc1cccc(Cn2c(=O)c(C)nc3cnc(N4CCOCC4)nc32)c1
|
3,232,814
|
COc1ccc(-c2nc3cnc(OC)nc3n(C)c2=O)cc1
|
3,232,831
|
O=C(c1csnn1)N1CCC2(CCCN(c3ccccc3)C2)CC1
|
3,232,835
|
COc1ccc(-c2nc3cnc(N4CCOCC4)nc3n(C[C@H]3CCCO3)c2=O)cc1
|
3,232,836
|
CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCOC)c2n1
|
3,232,840
|
CCNc1ncc2nc(-c3ccc(OC)cc3)c(=O)n(CCC#N)c2n1
|
3,232,847
|
COc1ccc(NC(=O)N2CCCC3(CCN(C(=O)c4ccc(OC)cc4)CC3)C2)cc1
|
3,232,852
|
O=c1c(-c2cc(F)cc(F)c2)nc2cnc(N3CCOCC3)nc2n1C1CC1
|
3,232,854
|
N#Cc1cccc(-c2nc3cnc(Nc4ccccc4)nc3n(C[C@H]3CCCO3)c2=O)c1
|
3,232,855
|
CCNc1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1
|
3,232,857
|
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
|
3,232,861
|
N#Cc1cccc(-c2nc3cnc(N4CCOCC4)nc3n(C3CC3)c2=O)c1
|
3,232,869
|
COc1ccc(-n2c(=O)c(-c3ccc(Cl)cc3)nc3cnc(N4CCOCC4)nc32)cc1
|
3,232,876
|
Cc1nc2cnc(N(C)C)nc2n(CCC#N)c1=O
|
3,232,898
|
CCNc1ncc2nc(-c3cc(F)cc(F)c3)c(=O)n(Cc3ccc(F)cc3)c2n1
|
3,232,915
|
COc1ccccc1CNc1ncncc1-c1ccccc1CN(C)C
|
3,232,926
|
CCNc1ncc2nc(-c3ccc(F)cc3)c(=O)n(CCc3ccccc3)c2n1
|
3,232,929
|
CCNc1ncc2nc(-c3ccccc3)c(=O)n(CCC#N)c2n1
|
3,232,935
|
CCNc1ncc2nc(-c3cccs3)c(=O)n(-c3ccccc3)c2n1
|
3,232,941
|
COc1cccc(Nc2ncc3nc(-c4cn(C)c5ccccc45)c(=O)n(CCC#N)c3n2)c1
|
3,232,946
|
CCNc1ncc2ncc(=O)n(Cc3ccc(F)cc3)c2n1
|
3,232,952
|
CCNc1ncc2nc(-c3ccccc3)c(=O)n(Cc3ccc(F)cc3)c2n1
|
3,232,965
|
CCNc1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
|
3,232,974
|
N#CCCn1c(=O)c(-c2cccs2)nc2cnc(Oc3cccc(Cl)c3)nc21
|
3,232,976
|
CCNc1ncc2nc(C)c(=O)n(Cc3ccc(F)cc3)c2n1
|
3,232,979
|
c1ccc(CNc2ncncc2-c2ccoc2)cc1
|
3,232,987
|
CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(-c3ccccc3)c2n1
|
3,232,997
|
CN(C)c1ncc2nc(-c3ccccc3)c(=O)n(-c3ccccc3)c2n1
|
3,233,003
|
Cc1nc2cnc(N3CCNCC3)nc2n(C)c1=O
|
3,233,009
|
COc1cccc(Cn2c(=O)c(-c3cccs3)nc3cnc(OCc4ccccc4)nc32)c1
|
3,233,012
|
CN(Cc1ccco1)c1ncnc2ccc(-c3ccc4c(c3)OCO4)cc12
|
3,233,013
|
CN(C)c1ncc2nc(-c3ccc(Cl)cc3)c(=O)n(CCC#N)c2n1
|
3,233,014
|
CN(C)c1ncc2nc(CCc3ccccc3)c(=O)n(C[C@H]3CCCO3)c2n1
|
3,233,024
|
CCNc1ncc2nc(C)c(=O)n(C[C@H]3CCCO3)c2n1
|
3,233,025
|
CCNc1ncc2nc(-c3cn(C)c4ccccc34)c(=O)n(-c3ccccc3)c2n1
|
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