CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
658,700
|
CC1(C)Cc2c(C#N)c(OCC(=O)c3ccccc3)nc(-c3ccoc3)c2CO1
|
658,709
|
N#Cc1c(N)nc(SCC(=O)OCc2ccccc2)c(C#N)c1-c1ccco1
|
658,710
|
CN(C)/C=C1\C(=O)c2ccc(N(C)C)nc2CC1c1ccccc1
|
658,718
|
C=CCNc1nc(N2CCOCC2)c(C#N)c2c1CN(C)CC2
|
658,720
|
COc1cccc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)c1OC
|
658,722
|
CC1(C)N([O-])C(c2ccccc2)=C[N+](=O)C1(C)C
|
658,733
|
CCCCOC(=O)c1[nH]c(C)c(C(=O)OC)c1C
|
658,734
|
c1ccc2c(c1)CCN(c1ncnc3c1[nH]c1ccccc13)C2
|
658,736
|
COc1cc2c(cc1OC)CN(C(=O)NS(=O)(=O)c1ccc(C)cc1)CC2
|
658,750
|
O=C(OCCCC(=O)N1CCOCC1)c1ccccc1
|
658,752
|
Clc1ccc2nc3ccccn3c2c1
|
658,776
|
Brc1c(CSc2nncn2-c2ccccc2)nc2ncccn12
|
658,779
|
C=CCn1c(NC(=O)c2ccco2)c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
|
658,787
|
Clc1ccc2nc(N3CCNCC3)nc(-c3ccccc3)c2c1
|
658,791
|
CSc1nc(N2CCCC2)c2c(c1C#N)CC(C)(C)OC2
|
658,792
|
O=c1oc2c3c4c(cc2c(C(F)(F)F)c1CCN1CCOCC1)CCCN4CCC3
|
658,794
|
COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2)NC(=O)N3C)cc1OC
|
658,795
|
COc1ccc(CN/C(C)=C(/C#N)C(N)=O)cc1OC
|
658,797
|
CCCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
|
658,805
|
COC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CC(C)(C)N(C)C3
|
658,811
|
CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1-c1ccccc1C
|
658,813
|
CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1c(C)n(C)n(-c2ccccc2)c1=O
|
658,816
|
CCCCn1c(NC(=O)CC)c(C#N)c2nc3ccccc3nc21
|
658,821
|
CC/C(=N\CCOc1ccc(Cl)cc1)c1c(O)n(C)c(=O)n(C)c1=O
|
658,832
|
C=CCn1c(N)c(C(=O)NCC2CCCO2)sc1=S
|
658,843
|
O=C(CCC(=O)CCN1CCCCC1)CCN1CCCCC1
|
658,849
|
C=CCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21
|
658,850
|
Cc1ccsc1C1NC(=O)c2c(sc3c2CCCC3)N1
|
658,851
|
Cc1cc(C)nc(N(C#N)S(=O)(=O)c2ccccc2Cl)n1
|
658,861
|
CCCCn1c(NC(C)=O)c(C#N)c2nc3ccccc3nc21
|
658,867
|
C/C(=N\c1cccc(O)c1)c1sc2ccccc2c1O
|
658,869
|
Oc1c(/C=N/Cc2ccncc2)sc2ccccc12
|
658,872
|
CC1(C)Cc2c(sc3c4nnnn4c4nnnn4c23)CO1
|
658,878
|
Cc1cc(NCCN2CCCCC2)n2c(nc3ccccc32)c1C#N
|
658,897
|
Oc1c(/C=N/c2cccnc2)sc2ccccc12
|
658,899
|
Cc1c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CCCC4)c(F)c32)c(=O)n(-c2ccccc2)n1C
|
658,900
|
O=C1NCCN1C(=O)N(c1ccccc1)c1ccccc1
|
658,909
|
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCC2(CC1)OCCO2
|
658,913
|
Cc1cccc(OCC(=O)NCC(=O)n2nc(C)cc2C)c1
|
658,916
|
Cc1nc(NCCCO)c(C#N)c2c1COC(C)(C)C2
|
658,917
|
CC(=O)C(C)Oc1ccc2c3c(c(=O)oc2c1C)CCCC3
|
658,919
|
CCOC(=O)N1CCN(c2ncnc3c2[nH]c2ccc(OC)cc23)CC1
|
658,921
|
N#Cc1c(NC(=O)c2ccc(Br)o2)n(-c2ccccc2)c2nc3ccccc3nc12
|
658,936
|
CCC(=O)Nc1c(C#N)c2nc3ccccc3nc2n1C1CCCCC1
|
658,939
|
COc1ccc(-n2c(NC(=O)c3ccco3)c(C#N)c3nc4ccccc4nc32)cc1
|
658,947
|
COC(=O)CSc1nnc2n(-c3ccc(OC)cc3)c(=O)c3c4c(sc3n12)CCCCC4
|
658,958
|
O=c1c2c3c(sc2n2cnnc2n1Cc1ccccc1)CN(Cc1ccccc1)CC3
|
658,968
|
CC1(C)Cc2c(C#N)c(N3CCN(C(=O)c4ccco4)CC3)nc(Cc3ccccc3)c2CO1
|
658,975
|
CCc1nc(N2CCOCC2)c(C#N)c2c1CCCC2
|
658,989
|
COc1cc(Cn2c(N)c(C#N)c3nc4ccccc4nc32)cc(OC)c1
|
658,994
|
CC12CCC(=O)N1c1c(sc3nc(N4CCOCC4)c4c(c13)CCCC4)C(=O)N2
|
658,999
|
CCn1nnnc1-c1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1
|
659,001
|
Cc1ccc2[nH]c3c(N4CCN(Cc5ccccc5)CC4)ncnc3c2c1
|
659,035
|
CC(C)Cn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
|
659,052
|
C/C(=C1/SC(N2CCOCC2)=NC1=O)c1ccc(Cl)cc1
|
659,053
|
N#Cc1c(-c2ccco2)cc(C2CC2)nc1N
|
659,060
|
CCCc1nc(NC2CCCCC2)c(C#N)c2c1COC(C)(C)C2
|
659,067
|
COc1ccc(-n2c(N)c(C(=O)NCC3CCCO3)c3nc4ccccc4nc32)c(OC)c1
|
659,069
|
Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCCCC1
|
659,072
|
COc1ccc(CCn2c(N)c(C(=O)NCc3ccco3)c3nc4ccccc4nc32)cc1OC
|
659,075
|
Cc1cc(=O)oc(C)c1C(=O)NCC(C)C
|
659,087
|
Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1F
|
659,088
|
C=CCNC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12
|
659,089
|
C=CCn1c(N)c(C(=O)NCC2CCCO2)c2nc3ccccc3nc21
|
659,090
|
Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1CCc1ccccc1
|
659,097
|
Nc1c(C(=O)NCCc2ccccc2)c2nc3ccccc3nc2n1CCN1CCOCC1
|
659,113
|
Cn1c(=O)c2c(nc(N3CCCCCC3)n2CC(O)COc2ccc(Cl)cc2)n(C)c1=O
|
659,124
|
CCCCn1c(NC(=O)c2ccco2)c(C(=O)OCC)c2nc3ccccc3nc21
|
659,126
|
Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCO2
|
659,127
|
C/C(=N\CCO)c1c(O)n(C)c(=O)n(C)c1=O
|
659,135
|
CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1
|
659,167
|
CC1=[N+]([O-])C(C)(C)C(C)N(O)C1=O
|
659,170
|
CC(C)Cc1[nH]c(=O)c(C#N)c2c1COC(C)(C)C2
|
659,180
|
CCC1(CC)Nc2ccccc2C(=O)N1c1ccc(NC(C)=O)cc1
|
659,191
|
O=C(c1cccs1)c1ccc(-c2cccs2)s1
|
659,194
|
COC(=O)c1ccc(=O)n(Cc2ccco2)c1
|
659,209
|
Cc1cc2c(c(N)n1)c(=O)oc1ccccc12
|
659,213
|
O=C(c1coc(=O)c(Br)c1)N1CCCc2ccccc21
|
659,226
|
CCOC(=O)C(C(=O)OCC)c1cc(Br)c2noc3c2c1C(=O)c1ccccc1-3
|
659,227
|
CCOC(=O)CSc1nc2ccccc2c(=O)n1C
|
659,228
|
CN1C(=O)C2(N=c3ccccc3=N2)c2ccccc21
|
659,229
|
Fc1ccc2[nH]c3c(N4CCSCC4)ncnc3c2c1
|
659,270
|
CCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
|
659,276
|
CC(=O)c1cc2c(=O)c3cc(C)ccc3oc2nc1C
|
659,281
|
FC(F)(F)C12CC(c3ccccc3)=NCCN1CCN2
|
659,284
|
CCC(=O)N1Cc2ccccc2-c2ccccc2C1=O
|
659,293
|
Nc1c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc2n1Cc1ccco1
|
659,294
|
CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1
|
659,299
|
CCCCOC(=O)CSc1nc(N)c(C#N)c(-c2ccc(OC)cc2)c1C#N
|
659,303
|
CCCCNC1C(CC)C(CCC)C(C#N)(C#N)C1(C#N)C#N
|
659,306
|
CCN(CC)CCNc1ncnc2c1[nH]c1ccc(OC)cc12
|
659,309
|
CCCCCCn1c(N)c(C(=O)NCCN2CCOCC2)c2nc3ccccc3nc21
|
659,315
|
CCN(CC)c1ccc2c(C)c(-c3ccc(N)cc3)c(=O)oc2c1
|
659,317
|
CCOC(=O)c1c(N)n(Cc2ccc(OC)cc2)c2nc3ccccc3nc12
|
659,324
|
C=C1c2cc(OC)ccc2NC(=O)N1CC
|
659,325
|
CN(C)CCNc1nc(-c2ccco2)c2c(c1C#N)CC(C)(C)OC2
|
659,329
|
O=C(c1ccc(=O)oc1)N1CCOCC1
|
659,333
|
CCOc1ccc(C2NC(=O)c3ccccc3O2)cc1
|
659,334
|
Cc1cc(=O)oc(C)c1C(=O)NCCNC(=O)c1c(C)cc(=O)oc1C
|
659,342
|
COC(=O)c1ccc(N2C(=O)c3ccc(OC)c(OC)c3C2=O)cc1
|
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