Pubchem CID
int64 28.3M
56.5M
| SMILES
stringlengths 3
1.87k
|
|---|---|
56,460,874 | COC1=C(C=C2C(N(CCC2=C1)C(=O)C3=CC=CC(=C3)CN4CCOCC4)C5=CC=CC=C5)OC |
56,460,875 | C1CC2(CCC1C(=O)NCC3CC4C5=CC=CC=C5C3C6=CC=CC=C46)C(=O)NC(=O)N2 |
56,460,876 | CCC1=CC=CC=C1NC(=O)CN(C)C(=O)C2CC3=CC=CC=C3CN2C(=O)CC(C)C |
56,460,877 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=CC(=C(C=C3)OCC4=CC=CC=C4)OC |
56,460,878 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=CN=C(C=C3)N4CCCC4 |
56,460,879 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=C(N=CC=C3)N4CCOCC4 |
56,460,880 | CC(C1=CC=C(C=C1)OC(F)(F)F)NC(=O)C2=CC=CC(=C2)CN3CCOCC3 |
56,460,881 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=CC(=NC=C3)N4C=CC=N4 |
56,460,882 | CC(C)(C)OC(=O)N(C)CC(=O)N(C)CC(=O)NC1=CC=CC=C1Cl |
56,460,883 | COC1=CC(=C(C=C1)OC)CN2CCN(CC2)C(=O)C3=CC=CC(=C3)CN4CCOCC4 |
56,460,884 | CCN(C)C(C1=CC=CC=C1)C(=O)NC2=CC=C(C=C2)SC(F)F |
56,460,885 | CC(C1=C(C=C(C=C1)OC)OC)NC(=O)CN(C)C(=O)OC(C)(C)C |
56,460,886 | CCOC(=O)C1=NN(C(C1)C(=O)NC2=CC=CC(=C2)NC(=O)C3=CC=NC=C3)C4=CC=CC=C4 |
56,460,887 | C1COCCN1CC2=CC(=CC=C2)C(=O)NC3=CC=CC(=C3)NC(=O)C4=CC=NC=C4 |
56,460,888 | C1CC2(CCC1C(=O)NC3=CC(=CC=C3)OCC4=CC(=CC=C4)C#N)C(=O)NC(=O)N2 |
56,460,889 | COC1=CC(=C(C=C1)OC)CN(C2CC2)C(=O)C3CCC4(CC3)C(=O)NC(=O)N4 |
56,460,890 | C1CN(CCN1CC2=NC(=NO2)C3=CC=C(C=C3)Cl)C(=O)C4=CC=CC(=C4)CN5CCOCC5 |
56,460,891 | CC(C)(C)OC(=O)N(C)CC(=O)N1CCN(CC1)C(=O)C2=CC(=CC(=C2)Cl)Cl |
56,460,892 | C1CC2(CCC1C(=O)NC3=C(C=C(C=C3)Cl)NC(=O)C4=CC=CO4)C(=O)NC(=O)N2 |
56,460,893 | C1COCCN1CC2=CC(=CC=C2)C(=O)NC3=C(C=C(C=C3)Cl)NC(=O)C4=CC=CO4 |
56,460,894 | C1CN(CC(=O)N1)C2=CC=C(C=C2)CNC(=O)C3=CC=CC(=C3)CN4CCOCC4 |
56,460,895 | CC1=NC(=CS1)CN2CCC(CC2)C(=O)NC(C)C3=CC(=CC=C3)NS(=O)(=O)C |
56,460,896 | CCOC(=O)C1=NN(C(C1)C(=O)NC2=CC3=C(C=C2)OC(O3)(C)C)C4=CC=CC=C4 |
56,460,897 | C1CC(=O)N(C1)CC(C2=CC(=CC=C2)C(F)(F)F)NC(=O)C3CCC4(CC3)C(=O)NC(=O)N4 |
56,460,898 | C1COCCN1CC2=CC(=CC=C2)C(=O)NC3=C(C=C4C(=C3)OCC(=O)N4)Cl |
56,460,899 | CC1=C(C=CC(=C1)N2CCOCC2)NC(=O)C(C3=CC=CC=C3)N4CCCC4 |
56,460,900 | CC1=CC(=CC=C1)N2CCN(CC2)CCCCNC(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,460,901 | CC1=NN(C=C1CCCNC(=O)C2=CC=CC(=C2)CN3CCOCC3)C4=CC=CC=C4 |
56,460,902 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=CC(=CC=C3)NC(=O)C |
56,460,903 | CCOC(=O)C1=NN(C(C1)C(=O)NCC2=CC(=CC=C2)NC(=O)C)C3=CC=CC=C3 |
56,460,904 | CC(C)OC1=C(C=CC=N1)CNC(=O)C2=CC3=CC=CC=C3N=C2N4CCCC4 |
56,460,905 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=C(N=CC=C3)OC(C)C |
56,460,906 | C1CCN(C1)C2=NC3=CC=CC=C3C=C2C(=O)NC4=C(C=CC(=C4)N5C=NN=N5)F |
56,460,907 | C1COCCN1CC2=CC(=CC=C2)C(=O)NC3=CC4=C(C=C3)N=C(N4)C5=C(C=CC(=C5)F)F |
56,460,908 | CCOC(=O)C1=NN(C(C1)C(=O)NC2=C(C=CC(=C2)C(=O)NC3CC3)C)C4=CC=CC=C4 |
56,460,909 | CCN(CC)CCOC1=CC=CC=C1NC(=O)C2CCC3(CC2)C(=O)NC(=O)N3 |
56,460,910 | CC1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)NC(=O)C4CCC5(CC4)C(=O)NC(=O)N5 |
56,460,911 | CC1=CC=CN2C1=NC(=C2)C3=CC=C(C=C3)NC(=O)C4=CC=CC(=C4)CN5CCOCC5 |
56,460,912 | CCC(CC)N(CCOC)C(=O)/C=C(/C1=CC=CC=C1)\C(F)(F)F |
56,460,913 | C1COCCN1CC2=CC=CC(=C2)CNC(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,460,914 | CCOC(=O)C1=NN(C(C1)C(=O)NCCC(C2=NC=CN2C)(C(F)(F)F)O)C3=CC=CC=C3 |
56,460,915 | CN1C=CN=C1C(CCNC(=O)C2=CC=CC(=C2)CN3CCOCC3)(C(F)(F)F)O |
56,460,916 | C1=CC(=CC(=C1)F)CN(CC2=CC=C(C=C2)C#N)C(=O)C3=CC4=C(C=C3)N=C(N4)C(F)F |
56,460,917 | CC1=CC(=CC=C1)OCCN(C)C(=O)/C=C(/C2=CC=CC=C2)\C(F)(F)F |
56,460,918 | C1CCCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)C(C3=CC=CC=C3)N4CCCC4 |
56,460,919 | CC1=CC(=NN1CC2=CC=CC(=C2)CNC(=O)C3=CC=CN3C4CCN(CC4)C(=O)OC(C)(C)C)C |
56,460,920 | CC(C)(C)OC(=O)N1CCC(CC1)N2C=CC=C2C(=O)NC3=CC(=C(C=C3)N(C)C)Cl |
56,460,921 | CC1=NC(=CS1)CN2CCC(CC2)C(=O)NC3=C(C=C(C=C3)N(C)C)C(F)(F)F |
56,460,922 | C1CC(N(C1)CC2=CC(=CC=C2)NC(=O)C3=CN4C=CN=C4C=C3)C(=O)N |
56,460,923 | C1CCN(C1)C(C2=CC=CC=C2)C(=O)NC3=CC=CC(=C3)CN4CCCC4C(=O)N |
56,460,924 | CN1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=CC4=CC=CC=C4N=C3N5CCCC5 |
56,460,925 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NC3=CC=CC(=C3)CN4CCN(CC4)C |
56,460,926 | CCCS(=O)(=O)NC1=CC=CC(=C1C)NC(=O)C2CC(=NN2C3=CC=CC=C3)C(=O)OCC |
56,460,927 | CCCS(=O)(=O)NC1=CC=CC(=C1C)NC(=O)C2=CC=CC(=C2)CN3CCOCC3 |
56,460,928 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3=CC=C(C=C3)NC(=O)C4=CC=CO4 |
56,460,929 | C1COCCN1CC2=CC(=CC=C2)C(=O)NCC3=CC=C(C=C3)NC(=O)C4=CC=CO4 |
56,460,930 | CC1(CCC(C2=CC=CC=C21)NC(=O)C3=CC=CC(=C3)CN4CCOCC4)C |
56,460,931 | CC1=NC(=CS1)CN2CCC(CC2)C(=O)N(C)C3=CC=C(C=C3)OC4=CC=CC=C4 |
56,460,932 | CCCCCCNC(=O)C1CCCN(C1)C(=O)C2CCN(CC2)CC3=CSC(=N3)C |
56,460,933 | CCCCCCNC(=O)C1CCCN(C1)C(=O)C2=CC3=CC=CC=C3N=C2N4CCCC4 |
56,460,934 | COCCCN1C(=O)C2=CC=CC=C2N3C1=NN(C3=S)CN(CC(=O)OC)CC(=O)OC |
56,460,935 | C1CN(CCN1CN2C(=S)N(C=N2)CCC3=CC=CC=N3)C4=CC=CC=C4F |
56,460,936 | CC1=CC=CC=C1OCCN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC |
56,460,937 | CC1=CC(=NC(=N1)C(C)C)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC |
56,460,938 | CC(=O)C1=CC(=C(C=C1)N2CCN(CC2)C3=CC(=C(C=C3)C#N)Cl)F |
56,460,939 | CCN(CC)C(=O)CN1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC |
56,460,940 | CC1=CC(=CC=C1)N2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)N)OC)OC |
56,460,941 | CC1=CC=C(O1)C(CNC2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)N4CCOCC4 |
56,460,942 | CCOC1=CC=C(C=C1)CN2CCN(CC2)C3=CC(=C(C=C3)C#N)Cl |
56,460,943 | CC1=CC(=NC(=N1)C(C)C)N2CCN(CC2)C3=CC(=C(C=C3)C#N)Cl |
56,460,944 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC4=CC=C(C=C4)C(F)(F)F)N)OC |
56,460,945 | COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)CC(=O)N4CCCCC4)N)OC |
56,460,946 | CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)NC3=CC=CC=C3SC(=O)N(C)C |
56,460,947 | CC1=CC(=C(N1C2=CC=C(C=C2)F)C)C(=O)NC3=CC=CC=C3SC(=O)N(C)C |
56,460,948 | CCN(CC)C1=NC2=C(S1)C=C(S2)C(=O)NC3=CC=CC=C3SC(=O)N(C)C |
56,460,949 | CC1=C(SC(=C1)NC(=O)C2=C(C=C(C=C2)F)Cl)C(=O)NC3=CC=CC=C3SC(=O)N(C)C |
56,460,950 | CC1=NC(=NN1)C(C2=CC=CC=C2)NC(=O)CCC3=NC(=NO3)C4=CC=NC=C4 |
56,460,951 | CC1=C(SC(=N1)C(C)C)C(=O)NC(C2=CC=CC=C2)C3=NNC(=N3)C |
56,460,952 | CC1=C(NC(=C1C(=O)OC(C)C)C)C(=O)NC(C2=CC=CC=C2)C3=NNC(=N3)C |
56,460,953 | CC1=NC(=NN1)C(C2=CC=CC=C2)NC(=O)C3=CC=C(C=C3)CN4C(=O)CCC4=O |
56,460,954 | CC1=NC(=NN1)C(C2=CC=CC=C2)NC(=O)CCC3=NC4=C(N3C)C=CC(=C4)S(=O)(=O)N(C)C |
56,460,955 | CC1=NC(=NN1)C(C2=CC=CC=C2)NC(=O)CC3=CC4=CC=CC=C4C=C3 |
56,460,956 | CC1=C(C=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)F)C(=O)N3CCC(CC3)N4CCCC4 |
56,460,957 | CC1=C(C(=NC2=NC(=NN12)C(F)(F)F)C)CCC(=O)N3CCC(CC3)N4CCCC4 |
56,460,958 | CC1=C(C(=NN1)C(=O)N)NC(=O)C(C)NC(=O)C2=CC=C(S2)Br |
56,460,959 | CC1=C(C(=NN1)C(=O)N)NC(=O)CCC2=CC(=C(C=C2)OCC(F)(F)F)OC |
56,460,960 | CC1=C(C(=NN1)C(=O)N)NC(=O)/C=C/C2=CN(N=C2C3=CC=CC=C3)CC4=CC=CC=C4 |
56,460,961 | CC1=CC(=O)C(=NN1C2=CC=CC=C2C(F)(F)F)C(=O)NC3=C(NN=C3C(=O)N)C |
56,460,962 | CC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)C(=O)NC3=C(NN=C3C(=O)N)C |
56,460,963 | CC1=C(C(=NN1)C(=O)N)NC(=O)/C=C/C2=CC=C(C=C2)S(=O)(=O)N3CCCCCC3 |
56,460,964 | CC1=C(C(=NN1)C(=O)N)NC(=O)C2=CC(=CC=C2)NS(=O)(=O)C3=CC(=C(C=C3)Cl)Cl |
56,460,965 | CC1=C(C(=NN1)C(=O)N)NC(=O)CC23CC4CC(C2)CC(C4)(C3)CC(=O)NC5=C(NN=C5C(=O)N)C |
56,460,966 | COC1=CC=C(C=C1)C(CNC(=O)C2=CC3=C(C=C2)N=C(N3)C(F)F)N4CCOCC4 |
56,460,967 | CC1=C(C=CC(=C1)Br)NC(=O)CNC(=O)C2=CC=CC(=C2)CN3CCOCC3 |
56,460,968 | CCOC(=O)C1=NN(C(C1)C(=O)NNC(=O)C2=CC=C(C=C2)Cl)C3=CC=CC=C3 |
56,460,969 | CCOC(=O)N1CCN(CC1)C(=O)C2CC3=CC=CC=C3CN2C(=O)CC(C)C |
56,460,970 | C1CN(CCN1C(=O)C2=CC=CC(=C2)CN3CCOCC3)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F |
56,460,971 | C1COCCN1CC2=CC(=CC=C2)C(=O)NC3=CC(=C(C=C3)F)S(=O)(=O)N4CCOCC4 |
56,460,972 | CC(C)CC(=O)N1CC2=CC=CC=C2CC1C(=O)NCC3(CCCCC3)N4CCOCC4 |
56,460,973 | C1CCC(CC1)(CNC(=O)C2=CC=CC(=C2)CN3CCOCC3)N4CCOCC4 |
Subsets and Splits