CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
665,669
|
COCCn1/c(=N/C(=O)c2ccc3c(c2)OCO3)c(C#N)cc2c(=O)n3cccc(C)c3nc21
|
665,675
|
CC1CCCc2sc3nc(NCc4ccco4)n4ncnc4c3c21
|
665,679
|
CCn1c(N2CCC(Cc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C
|
665,684
|
COc1ccc(Nc2ncc3c(n2)CC(c2ccc(OC)cc2)CC3=O)cc1
|
665,690
|
Cc1cc(C)n(-c2nc(NCc3cccnc3)c3c4c(sc3n2)COC(C)(C)C4)n1
|
665,698
|
CC1(C)Cc2c(sc3c2c(=N)n(Cc2ccco2)c(=O)n3CC(=O)Nc2ccccc2)CO1
|
665,700
|
COC(=O)CCN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
|
665,701
|
Cc1ccc2c(c1)c1ncnc(N3CCc4ccccc4C3)c1n2C
|
665,711
|
CC1CC(=O)c2cnc(NCc3ccco3)nc2C1
|
665,724
|
O=C(O)C1CCN(C(=O)COc2ccc3c4c(c(=O)oc3c2)CCC4)CC1
|
665,725
|
Cn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
|
665,733
|
O=c1cc(CN2CCC3(CC2)OCCO3)c2c(ccc3ccccc32)o1
|
665,740
|
CCOC(=O)C1CCN(S(=O)(=O)c2cccc(-c3cn4cccc(C)c4n3)c2)CC1
|
665,751
|
Cc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
|
665,752
|
COc1ccc(CCNC(=O)c2sc(=S)n(C)c2N)cc1
|
665,758
|
COc1cc(OC)cc(-c2nc(-c3cc4cc(C)ccc4nc3OC)no2)c1
|
665,762
|
Nc1ccc(-n2c(N)c(C(=O)NCc3ccc4c(c3)OCO4)c3nc4ccccc4nc32)cc1
|
665,767
|
Cc1nn2c(N3CCN(C(=O)c4ccco4)CC3)cc(C(C)(C)C)nc2c1-c1ccccc1
|
665,775
|
Cc1nc(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccco2)s1
|
665,778
|
COCCN(CCOC)c1cc(C)c(C#N)c2nc3ccccc3n12
|
665,779
|
Cc1cc(C)n(-c2nc3sc4c(c3c3nnc(SC(C)C)n23)CC(C)(C)OC4)n1
|
665,788
|
CCOC(=O)c1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Cl)cc2)N2CCCC32)cc1
|
665,792
|
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1
|
665,803
|
Cc1ccc(S(=O)(=O)c2cc3c(=O)n4ccccc4nc3n(Cc3ccco3)c2=N)cc1C
|
665,808
|
COc1cccc(Oc2cnc(N)nc2-c2ccc(OC)cc2O)c1
|
665,812
|
Cc1cc(NCCCN2CCOCC2)n2ncc(-c3ccccc3)c2n1
|
665,817
|
c1csc(C2C3=C(Nc4ncnn42)c2ccccc2OC3)c1
|
665,818
|
CNc1ncnc2c3cc(OC)ccc3n(C)c12
|
665,831
|
COc1ccc(C2CC(c3ccc(OC)cc3)n3nc(NC(=O)c4ccco4)nc3N2)cc1
|
665,837
|
Cc1cc(C)cc(Nc2ncc3c(n2)CC(c2ccco2)CC3=O)c1
|
665,846
|
Cc1ccc(-c2noc(CCC(=O)Nc3ccccc3C)n2)cc1
|
665,847
|
Cc1cc(N2CCCCC2)n2ncc(-c3ccccc3)c2n1
|
665,864
|
CN1C(=O)N(C)C(=O)C2(Cc3c(nc4ccccn4c3=O)N3CCc4ccccc4C32)C1=O
|
665,866
|
Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2ccc(F)cc2)n(C)c1=O
|
665,882
|
CCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1cccnc1
|
665,898
|
Cc1cc(C)c2c(n1)nn1c(N3CCN(Cc4ccccc4)CC3)cc(C)nc21
|
665,899
|
Cc1[nH]nc2c1-c1nc3ccccc3nc1C(C)(C)C2
|
665,901
|
Cc1nc(N)c(C#N)c(-c2cccnc2)c1C
|
665,902
|
Cc1nn2c(c1-c1ccccc1)NC1=C(C(=O)CCC1)C2c1cccnc1
|
665,912
|
Cc1ccc(CNc2ccc(N3CCOCC3)c(C(=O)O)c2)s1
|
665,921
|
COc1ccc(CCn2c(C)cc3c(c2=O)C(c2ccc4c(c2)OCO4)C(C#N)=C(N)O3)cc1OC
|
665,929
|
CCCCn1c(O)c(/C=N/C2CC3CCC2(C)C3(C)C)c(=O)[nH]c1=O
|
665,933
|
COc1ccc2c(c1)c1ncn(Cc3ccco3)c(=O)c1n2C
|
665,934
|
Cc1ccc2nc3c(cc(C#N)c(=O)n3-c3nccs3)c(=O)n2c1
|
665,938
|
Cc1cc(-n2c(=O)c(C#N)cc3c(=O)n4ccccc4nc32)no1
|
665,955
|
c1ccc2c(c1)OCC(c1nnc3sc(-c4ccc5c(c4)OCO5)nn13)O2
|
665,958
|
Cc1cc(N2CCN(C(=O)c3ccco3)CC2)n2nc(C)c(-c3ccccc3)c2n1
|
665,960
|
Cc1nnc(C)c2c(C)n(Cc3ccc4c(c3)OCO4)c(C)c12
|
665,976
|
N#Cc1cc2c(=O)n3ccccc3nc2n(CCN2CCOCC2)c1=O
|
665,981
|
COCCN1CCn2c(nc3cc(NC(=O)c4ccc(OC)cc4)ccc32)C1
|
665,982
|
Cc1cc(N2CCCC2)n2nc(C)c(-c3ccccc3)c2n1
|
665,987
|
COCCCNC(=O)CCc1nc(-c2ccccc2Cl)no1
|
665,992
|
Cc1cc(OCc2nn[nH]n2)c2c3c(c(=O)oc2c1)CCCC3
|
665,996
|
O=C1c2oc3ccc(Cl)cc3c(=O)c2C(c2cccnc2)N1Cc1ccco1
|
666,037
|
N=c1c2c(-c3ccccc3)c(-c3ccccc3)oc2ncn1CCCN1CCOCC1
|
666,038
|
Cc1cc(C)c2c(n1)nn1c(-n3ccnc3)cc(C)nc21
|
666,058
|
C=CCOc1ccccc1C1C2=C(CC(C)(C)CC2=O)Nc2c1c(=O)n(C)c(=O)n2C
|
666,067
|
CC(C)CCNc1nc(N2CCCC2)c2c(c1C#N)CCN(C)C2
|
666,069
|
Cc1cc(C)c2c(n1)nn1c(N3CCN(c4ccccc4C)CC3)cc(C)nc21
|
666,072
|
CSc1ccc(-c2c(C#N)c(N)nc3c2c(C)nn3-c2ccccc2)cc1
|
666,073
|
CN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
|
666,085
|
COc1cc2c(cc1OC)-c1cc(OCCN3CCOCC3)nc(=O)n1CC2
|
666,087
|
Cc1cc(=O)oc2cc(OCC(=O)NCc3cccnc3)ccc12
|
666,093
|
Cc1cc(NCCOCCO)n2ncc(-c3ccc(Cl)cc3)c2n1
|
666,095
|
Cc1cc(C)c2c(n1)nn1c(NCCCn3ccnc3)cc(C)nc21
|
666,099
|
Cc1ccc(N2CCN(c3cc(C)nc4c5c(C)cc(C)nc5nn34)CC2)cc1
|
666,121
|
Cc1cc(C)c2c(n1)nn1c(NCCOCCO)cc(C)nc21
|
666,140
|
COc1ccccc1CCn1cnc2c3cc(C)ccc3n(C)c2c1=O
|
666,145
|
COc1cc2c(cc1OC)-c1cc(OCc3cccnc3)nc(=O)n1CC2
|
666,151
|
COc1cccc(N2CCN(Cc3nc(N)nc(Nc4ccccc4OC)n3)CC2)c1
|
666,154
|
Cc1ccc(-n2nc(C)c3c(-c4cccs4)c(C#N)c(N)nc32)cc1
|
666,164
|
CCOC(=O)c1oc2nc(C(C)C)c3c(c2c1N)CC(C)(C)OC3
|
666,172
|
CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)cc2oc1=O
|
666,180
|
CC(=O)Oc1ccc2c(C)c(CC(C)O)c(=O)oc2c1
|
666,183
|
COc1ccccc1N1CCN(Cc2nc(N)nc(Nc3ccccc3)n2)CC1
|
666,184
|
Cc1cccn2c(=O)c3cc(C#N)c(=O)n(-c4c(C)n(C)n(-c5ccccc5)c4=O)c3nc12
|
666,209
|
N#Cc1ccc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
|
666,213
|
CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
|
666,219
|
Cc1cccc2cc(CN(Cc3ccco3)C(=O)c3cccs3)c(=O)[nH]c12
|
666,220
|
CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OC(=O)N(C)C)cc12
|
666,221
|
CCOC(=O)CCc1c(C)c2ccc(OCc3nn[nH]n3)c(C)c2oc1=O
|
666,233
|
O=C(OCc1cc(-c2ccccc2)no1)c1ccc2ccccc2n1
|
666,234
|
COC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OC)CC2)c2cc(C)ccc2n1C
|
666,235
|
Cc1[nH]nc(/N=C/c2c(O)n(C)c(=O)n(C)c2=O)c1-c1ccccc1
|
666,256
|
CCN1c2nc3c(C)cccn3c(=O)c2CC2(C(=O)N(C)C(=O)N(C)C2=O)C1C
|
666,257
|
CC1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3o2)CC1
|
666,263
|
Cc1nc2c3c(-c4ccccc4)c(-c4ccccc4)oc3ncn2n1
|
666,274
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NS(=O)(=O)c1ccc(OC)cc1OC
|
666,286
|
CCCc1cc(N2CCN(c3ccccn3)CC2)n2nc(C)c(-c3ccccc3)c2n1
|
666,289
|
CCN1CCc2c(sc3c2c(NCc2ccco2)nc2nnnn23)C1
|
666,294
|
COc1cccc(-c2cc(C(F)(F)F)n3ncc(C(=O)NCC4CCCO4)c3n2)c1
|
666,299
|
CCOC(=O)c1oc2nc3c(cc2c1N)COC(C)(C)C3
|
666,303
|
CC1CCN(CCc2nc3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3n2C)CC1
|
666,304
|
CC(=O)C(C)Oc1cc(C)cc2oc(=O)c(C)c(C)c12
|
666,314
|
CCN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
|
666,316
|
Cc1cc(C)c2c(n1)nn1c(NCCCN3CCOCC3)cc(C)nc21
|
666,334
|
COc1ccc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(F)cc3)c(=O)n2C)c(OC)c1
|
666,340
|
Cc1ccc(C2CC(=O)c3cnc(N4CCN(c5ccccc5)CC4)nc3C2)cc1
|
666,357
|
Cn1c2c(c(=O)n(C)c1=O)C(CC(=O)Nc1ccccc1)C(=O)N2
|
666,358
|
COc1ccc(-c2oc3ncnc(NCCN4CCOCC4)c3c2-c2ccc(OC)cc2)cc1
|
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