CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
664,639
|
CC(C)Cn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
|
664,650
|
CCC(C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
|
664,655
|
N#Cc1nc(-c2ccco2)oc1N1CCCC1
|
664,660
|
CC(C)C(=O)N1CCN(c2nc(-c3ccccc3)c3c(c2C#N)CC(C)(C)OC3)CC1
|
664,661
|
CCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
|
664,687
|
CC(C)OCCCNC(=O)c1c(N)n(Cc2cccs2)c2nc3ccccc3nc12
|
664,690
|
CC(C)COc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1
|
664,695
|
CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CCN2CCOCC2)c1=N
|
664,700
|
CCC(C)n1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc2c(c1)OCCO2
|
664,701
|
CCN(CC)CCCNc1oc(-c2ccc(OC)c(OC)c2)nc1C#N
|
664,704
|
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4cccnc4)n(CC4CCCO4)c3nc12
|
664,711
|
COc1ccc2[nH]c(=O)c(CNC3CCCCC3)cc2c1
|
664,713
|
CCOC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(CC2CCCO2)/c1=N/C(C)=O
|
664,722
|
COCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1OC
|
664,724
|
OC1(c2cccc(C(F)(F)F)c2)CCN(c2ncnc3c2[nH]c2ccc(F)cc23)CC1
|
664,734
|
CCOc1ccc(N2CCCn3c2nc2c3c(=O)n(CCc3ccccc3)c(=O)n2C)cc1
|
664,735
|
CCOCCCn1/c(=N/C(=O)c2cccnc2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
|
664,737
|
CCn1c(=N)c(S(=O)(=O)c2ccc(F)cc2)cc2c(=O)n3ccccc3nc21
|
664,753
|
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2NCc2ccco2)cc1C
|
664,763
|
O=S(=O)(c1cccc(-c2cn3cccnc3n2)c1)N1CCCCCC1
|
664,768
|
Cc1ccc(C2C(C(=O)c3sc(C)nc3C)=C(O)C(=O)N2CCCN(C)C)o1
|
664,778
|
COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)C)cc2c1
|
664,779
|
COc1ccc(-c2ccc(-c3noc(C4CCCCC4)n3)c(OC)n2)cc1
|
664,781
|
CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CC
|
664,783
|
COc1ccccc1-c1nc(C#N)c(NCc2ccc(F)cc2)o1
|
664,788
|
COc1ccccc1-c1nc(C#N)c(N2CCN(c3ccccc3)CC2)o1
|
664,791
|
CN(C)c1oc(-c2ccco2)nc1C#N
|
664,796
|
CCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccncc1
|
664,798
|
C=CCn1c(N)c(C(=O)OCCC)c2nc3ccccc3nc21
|
664,800
|
CCN1CCN(c2nc(SC)nc3sc4c(c23)CC(C)(C)OC4)CC1
|
664,801
|
CC(=O)NC1=NC(=O)/C(=C/N2CCCCC2)S1
|
664,808
|
Cc1cccc(S(=O)(=O)C(C#N)c2nc3ccccc3nc2N2CCCC2)c1
|
664,819
|
COc1ccc(-c2ccc(-c3noc(-c4ccccc4OC)n3)c(OC)n2)cc1
|
664,820
|
COCC(=O)N(Cc1cc2cc(OC)ccc2[nH]c1=O)c1ccccc1OC
|
664,821
|
Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1Cc1cccs1
|
664,830
|
COc1ccc(CCNC(=O)c2cc3c(=O)n4cccc(C)c4nc3n(Cc3ccncc3)c2=N)cc1
|
664,831
|
CCCn1nc(-c2ccccc2)c2nc3ccccc3nc21
|
664,832
|
Cn1c(=N)c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc21
|
664,837
|
COCCN1CN(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc21
|
664,839
|
COc1ccc(S(=O)(=O)c2c(N)n(Cc3ccco3)c3nc4ccccc4nc23)cc1
|
664,843
|
N=c1c(C(=O)NCc2ccc(F)cc2)cc2c(=O)n3ccccc3nc2n1Cc1ccco1
|
664,844
|
CCOc1c(C(N)=O)c(-c2ccccc2)c2c(=O)[nH]c3ccccc3n12
|
664,852
|
CCn1nc(NC(=O)c2ccco2)c2cc3ccc(C)cc3nc21
|
664,853
|
CCN1CCCC1CNc1ncnc2c1[nH]c1ccc(Cl)cc12
|
664,857
|
COc1ccc2[nH]c3c(NCCN(C(C)C)C(C)C)ncnc3c2c1
|
664,859
|
COC(=O)[C@H](CCSC)NC(=O)Nc1cc(C)ccc1C
|
664,862
|
CCN1C(=O)/C(=C\N2CCCc3ccccc32)SC1=S
|
664,863
|
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1cccs1
|
664,879
|
CCc1cc(=O)oc2cc(OCc3nn[nH]n3)ccc12
|
664,880
|
CC(C)CN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
|
664,882
|
Cc1ccc2[nH]c(=O)c(CNC(C)C)cc2c1
|
664,885
|
Cc1cccn2c(=O)c3cc(C#N)/c(=N\C(=O)c4ccncc4)n(CCCOC(C)C)c3nc12
|
664,888
|
Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1-c1ccc2c(c1)OCCO2
|
664,889
|
Cc1cccc2cc(COC(=O)C3CCCCC3)c(=O)[nH]c12
|
664,893
|
COc1ccc2[nH]c(=O)c(CN(C(=O)c3ccncc3)C(C)(C)C)cc2c1
|
664,898
|
CCOCCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
|
664,900
|
CCCn1c(C)nc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
|
664,901
|
Cc1cccc2cc3c(NC(=O)C(C)C)nn(C)c3nc12
|
664,906
|
Fc1cccc(-n2c(-c3ccco3)nc3nc4ccccc4nc32)c1
|
664,908
|
O=C1c2oc3ccccc3c(=O)c2C(c2ccc(Br)cc2)N1c1ncccn1
|
664,911
|
Cc1ccc2cc3c(NC(=O)C(C)C)nn(C)c3nc2c1
|
664,913
|
COCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
|
664,920
|
CC(C)CCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21
|
664,927
|
COc1ccc2[nH]c(=O)c(CN(C(=O)C3CCCO3)c3ccc(C)cc3)cc2c1
|
664,945
|
CSCC[C@H](NC(=O)OC(C)(C)C)c1nnc(SCC(N)=O)o1
|
664,949
|
Cn1c(SCc2ccccc2)nnc1-c1ccncc1
|
664,956
|
O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1cccs1
|
664,958
|
CCOc1nc(C)ccc1-c1noc(-c2ccccn2)n1
|
664,963
|
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCc3nn[nH]n3)ccc12
|
664,968
|
CCCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
|
664,975
|
O=C(c1ccccc1F)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
|
664,986
|
CCOc1ccc2nc(NC3=NCN(CC4CCCO4)CN3)nc(C)c2c1
|
664,996
|
CCCCCn1c(-c2ccco2)nc2nc3ccccc3nc21
|
665,001
|
C=CCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
|
665,008
|
COc1cc2c(cc1OC)-c1cc(NC3CCCCCCC3)nc(=O)n1CC2
|
665,009
|
CC(CSc1nc2ccccc2s1)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
|
665,040
|
CCC1(C)Cc2nc3sc(C(=O)O)c(N)c3cc2CO1
|
665,049
|
COc1ccc(N(Cc2cc3cc(OC)ccc3[nH]c2=O)C(=O)C2CCCO2)cc1
|
665,050
|
COc1ccc2[nH]c(=O)c(CN(C)C(=O)COc3ccccc3)cc2c1
|
665,052
|
CCN(CC)c1ccc2c(c1)C(=O)N(C)C2=O
|
665,055
|
Cn1c(C(C#N)C(=O)c2ccco2)nc2ccccc21
|
665,064
|
CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)c1ccccn1
|
665,069
|
CC(C)Cn1nc(NC(=O)C2CCCO2)c2cc3ccccc3nc21
|
665,076
|
CCCCc1cc(=O)oc2cc(OCc3nn[nH]n3)c(Cl)cc12
|
665,078
|
CC(C)n1c(-c2ccc(N(C)C)cc2)nc2ccccc21
|
665,081
|
Cn1c(-c2ccc(CN3CCCCC3)o2)nc2ccccc21
|
665,084
|
O=C(Nc1ccc2nc(-c3ccc(Br)o3)[nH]c2c1)c1ccco1
|
665,085
|
CCc1cc(=O)oc2cc(C)cc(OCc3nn[nH]n3)c12
|
665,090
|
CCn1nc(NC(=O)c2ccccn2)c2cc3cc(C)ccc3nc21
|
665,092
|
CCc1nc2ccccc2n(CCOCCOCCn2c(=O)c(CC)nc3ccccc32)c1=O
|
665,100
|
Cn1c(=O)n(CC(=O)N2CCN(c3nnc(-c4ccccc4)c4ccccc34)CC2)c2ccccc21
|
665,104
|
CCCN(CCC)c1nc2ccccc2nc1C(C#N)C(=O)OCCOC
|
665,115
|
O=c1c(-c2ccccc2)n[nH]c2ccccc12
|
665,116
|
CN(C)/C=N/c1ncc2c3ccccc3n(Cc3ccccc3)c2c1C#N
|
665,125
|
COc1ccc2[nH]c(=O)c(CN(C(=O)C3CCCO3)c3cccc(C)c3)cc2c1
|
665,131
|
O=S(=O)(Nc1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1)c1ccc(F)cc1
|
665,133
|
CCn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1-c1cccc(C)c1
|
665,140
|
Cc1ccc2[nH]c(=O)c(COC(=O)C3CCCO3)cc2c1
|
665,144
|
Cc1ccc(S(=O)(=O)Cc2cn3cccnc3n2)cc1
|
665,147
|
CCCCN(Cc1cc2cc(OC)ccc2[nH]c1=O)C(=O)COc1ccccc1
|
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