CID
int64 199
136M
| smiles
stringlengths 8
226
|
|---|---|
663,648
|
O=C1CCCc2nc(N3CCc4ccccc43)ncc21
|
663,658
|
CCCCCn1/c(=N/C(=O)c2ccco2)c(C(=O)OCC)cc2c(=O)n3ccccc3nc21
|
663,677
|
COc1ccccc1-c1nc(C#N)c(N2CCN(c3cccc(Cl)c3)CC2)o1
|
663,684
|
O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
|
663,685
|
CCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
|
663,689
|
CC(=O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
|
663,690
|
CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccccc1
|
663,698
|
CC1CCN(c2ccccc2N)CC1
|
663,704
|
CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCC1=CCCCC1
|
663,708
|
Cc1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12
|
663,710
|
COCCCNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1
|
663,717
|
CCOCCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2-c1ccc(C)cc1
|
663,721
|
CC1CCCN(c2oc(-c3cccc4ccccc34)nc2C#N)C1
|
663,725
|
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1CC1CCCO1
|
663,729
|
CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccncc2)c1=N
|
663,731
|
COCCCNc1oc(-c2ccccc2OC)nc1C#N
|
663,734
|
COc1nc(-c2ccccc2)ccc1-c1noc(-c2cccnc2)n1
|
663,735
|
Cc1cc(NCC2CCCO2)n2c(nc3ccccc32)c1C#N
|
663,737
|
COc1cccc(C(=O)NC2(C(F)(F)F)N=C3SCCN3C2=O)c1
|
663,741
|
C=CCN1CN(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
|
663,747
|
COC(=O)CCc1c(C)c(C#N)c2nc3ccccc3n2c1N1CCCC1
|
663,750
|
Cc1ccc2nc3c(cc(C(N)=S)c(=N)n3CCCOC(C)C)c(=O)n2c1
|
663,751
|
CCOc1ccc2[nH]c3c(N4CCN(c5ccccn5)CC4)ncnc3c2c1
|
663,752
|
CCCCCn1/c(=N/C(C)=O)c(C#N)cc2c(=O)n3ccccc3nc21
|
663,759
|
CC(=O)NC1=NC(=O)/C(=C/N2CCOCC2)S1
|
663,762
|
CCCCn1c(N)c(C(=O)OCC2CCCO2)c2nc3ccccc3nc21
|
663,768
|
CCN(CC)CCCNc1oc(-c2cccc(Cl)c2)nc1C#N
|
663,773
|
CN(C)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccs1
|
663,776
|
CCCCCCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
|
663,778
|
Nc1c(C(=O)OCC2CCCO2)c2nc3ccccc3nc2n1C1CCCC1
|
663,780
|
Cc1ccc2nc3c(cc(C(=O)NCC4CCCO4)c(=N)n3CCCOC(C)C)c(=O)n2c1
|
663,786
|
O=C(O)c1cccc(OCc2ccccc2Cl)c1
|
663,791
|
COc1ccc(C2NC3=C(CCCC3)C(C#N)(C#N)C2(C#N)C#N)cc1
|
663,792
|
CCOCCCn1c(=N)c(C(=O)NCc2ccc3c(c2)OCO3)cc2c(=O)n3cccc(C)c3nc21
|
663,797
|
COc1cccc2[nH]c3c(N4CCC(C)CC4)ncnc3c12
|
663,802
|
CCCCC(=O)Nc1nn(C)c2nc3c(C)cccc3cc12
|
663,825
|
CCNc1cc2n(c(=O)n1)CCc1cc(OC)c(OC)cc1-2
|
663,828
|
O=S(=O)(c1ccc(F)cc1)N1CN(Cc2ccco2)c2nc3ccccc3nc21
|
663,831
|
COc1cc2c(cc1OC)-c1cc(N3CCCc4ccccc43)nc(=O)n1CC2
|
663,833
|
Cc1c(NC(=O)CC2CC(C)OC2=O)c(=O)n(-c2ccccc2)n1C
|
663,834
|
CCn1nc(NC(=O)c2ccncc2)c2cc3ccc(C)cc3nc21
|
663,835
|
COc1cccc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c12
|
663,844
|
O=C1c2ccccc2-c2onc3ccc(NCCCn4ccnc4)c1c23
|
663,856
|
CC(C)OCCCNC(=O)c1c(N)n(CC2CCCO2)c2nc3ccccc3nc12
|
663,869
|
Cc1ccc(C2NC(=O)NC3=C2CCc2ccccc23)cc1
|
663,871
|
CSCC[C@H](NC(=O)Nc1ccc(C)cc1)C(=O)O
|
663,873
|
COCCn1c(N)c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc21
|
663,877
|
Cc1nc(SCCO)c2oc3ccccc3c2n1
|
663,879
|
Cc1ccc(C(=O)C2=C(O)C(=O)N(CCCn3ccnc3)C2c2ccc(OC(C)C)cc2)o1
|
663,883
|
CC1(C)CC(=O)C2=C(C1)Nc1ncnn1C2c1ccccn1
|
663,890
|
C=CCNc1oc(-c2cccc3ccccc23)nc1C#N
|
663,893
|
CCOc1nc(-c2ccc(OC)cc2)ccc1-c1noc(-c2ccncc2)n1
|
663,895
|
Cc1nc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)cs1
|
663,903
|
CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccncc1
|
663,905
|
Cc1nc(SCC(=O)N2CCCc3ccccc32)c2oc3ccccc3c2n1
|
663,907
|
O=C(c1ccccc1)N(Cc1ccc(F)cc1)C1CCS(=O)(=O)C1
|
663,914
|
COc1ccc(-c2ccc(-c3noc(-c4cccc(OC)c4)n3)c(OC)n2)cc1
|
663,926
|
COc1cc2c(cc1OC)-c1cc(N3CCCCCC3)nc(=O)n1CC2
|
663,941
|
CCCn1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1
|
663,945
|
Nc1c(C(=O)NCc2ccc3c(c2)OCO3)c2nc3ccccc3nc2n1CCCN1CCOCC1
|
663,955
|
COc1cc2[nH]c3c(N4CCN(c5ccc(Cl)cc5)CC4)ncnc3c2cc1OC
|
663,961
|
CCCCNC(=O)c1cc2c(=O)n3cccc(C)c3nc2n(Cc2ccccc2)c1=N
|
663,963
|
COc1ccc2[nH]c(=O)c(CN(C(C)=O)C3CCCCC3)cc2c1
|
663,965
|
CCCCn1c2nc3ccccc3nc2c2c(=O)n(CCC(C)C)cnc21
|
663,973
|
CN1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(SCc4ccc(F)cc4)n32)C1
|
663,979
|
CC(C)(C)C(=O)C(Oc1cccc2nonc12)n1cncn1
|
663,982
|
O=C1CC(c2ccccc2)Cc2nc(N3CCc4ccccc43)ncc21
|
663,983
|
COc1ccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2-c2cccc(OC)c2)cc1
|
663,986
|
CC1CCN(c2oc(-c3cccc4ccccc34)nc2C#N)CC1
|
663,988
|
Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1Cc1ccc2c(c1)OCO2
|
663,989
|
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc3ccccc23)CC1
|
663,995
|
COc1ccc2[nH]c3c(NCCN4CCCCC4)ncnc3c2c1
|
663,998
|
COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2nc3ccccc3nc21
|
663,999
|
CC(C)Nc1oc(-c2cccc3ccccc23)nc1C#N
|
664,005
|
CCCn1/c(=N/C(=O)c2ccncc2)c(C#N)cc2c(=O)n3cccc(C)c3nc21
|
664,006
|
O=C(COc1ccccc1)N(Cc1ccco1)C1CCS(=O)(=O)C1
|
664,007
|
Cc1cc(NC(=O)c2ccc3nc(-c4ccccc4)c(-c4ccccc4)nc3c2)no1
|
664,019
|
CC1(C)c2ccccc2N2CC(=O)N(CC(N)=O)C21C
|
664,021
|
O=C(c1ccco1)[C@@H]1[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C2c3ccccc3C=CN21
|
664,023
|
CCN1c2ccccc2-c2nc3ccccc3n2C1c1cccnc1
|
664,026
|
COc1cc2c(cc1OC)-c1cc(NC3CCCCCC3)nc(=O)n1CC2
|
664,029
|
COc1ccc(NCc2cc3cc(OC)ccc3[nH]c2=O)cc1
|
664,030
|
CCOC(=O)c1c(N)n(CCOC(=O)c2cccs2)c2nc3ccccc3nc12
|
664,033
|
CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1
|
664,037
|
COc1ccc(-c2nc(C#N)c(NCCCN(C)C)o2)cc1OC
|
664,041
|
CCN(C(=O)c1coc(=O)c(Br)c1)c1ccc2c(c1)OCO2
|
664,043
|
Nc1nc(N2C(=O)C3CC=CCC3C2=O)nn1-c1ccccc1
|
664,061
|
Cn1ncc2c1ncn1nc(CCc3ccccc3)nc21
|
664,080
|
CC(C)CCn1cnc2c(c1=O)c1nc3ccccc3nc1n2Cc1ccc2c(c1)OCO2
|
664,083
|
COc1ccc(-c2ccc(-c3noc(-c4ccccc4)n3)c(OC)n2)cc1
|
664,096
|
COc1ccc2[nH]c(=O)c(CN(C(=O)c3cccnc3)c3ccccc3OC)cc2c1
|
664,103
|
O=S(=O)(c1cccs1)N1CN(CC2CCCO2)c2nc3ccccc3nc21
|
664,106
|
CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1
|
664,125
|
N#CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3
|
664,128
|
COc1cc2[nH]c3c(N4CCC(C(N)=O)CC4)ncnc3c2cc1OC
|
664,134
|
Cn1nc(-c2ccccc2)c2nc3ccccc3nc21
|
664,138
|
COc1ccc(-c2nc(C#N)c(N3CCCCCC3)o2)cc1OC
|
664,139
|
CC(=O)c1ccc(Nc2ncnc3c2oc2ccccc23)cc1
|
664,140
|
N#Cc1nc(-c2ccco2)oc1N1CCC(C(N)=O)CC1
|
664,145
|
N#Cc1nc(-c2ccc(OCc3ccccc3)cc2)oc1N1CCC(C(N)=O)CC1
|
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