PubChem CID
int64 1
120M
| SMILES
stringlengths 1
3.53k
|
|---|---|
172,635,826 | CCN(CC)C(=O)C1=CC=C(C=C1)C2CCC2C3=CC=CC=C3 |
172,635,827 | C1C[C@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC4=CC=CC=C43 |
172,635,828 | C1C[C@H]([C@@H]1C2=CC=CC=C2)C3=CC=C(C4=CC=CC=C34)F |
172,635,829 | C1CC(C1C2=CC=CC=C2)C3=CC4=CC=CC=C4C=C3 |
172,635,830 | C1C[C@H]([C@@H]1C2=CC=CC=C2)C3=CC4=CC=CC=C4C5=CC=CC=C53 |
172,635,831 | C1CC(C1C2=CC=CC=C2)C3=CC=NC4=CC=CC=C34 |
172,635,832 | C1C[C@H]([C@@H]1C2=CC=CC=C2)C3=CN=CC4=CC=CC=C43 |
172,635,833 | C1CC(C1C2=CC=CC=C2)C3=CC4=C(C=C3)C=NC=C4 |
172,635,834 | C1CC(C1C2=CC=CC=C2)C3=CC4=C(C=C3)SC=C4 |
172,635,835 | C[C@H]1CC[C@@H]([C@H](C1)OC(=O)C2=CC=C(C=C2)C3CCC3C4=CC=CC=C4)C(C)C |
172,635,836 | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)C4CCC4C5=CC=CC=C5 |
172,635,837 | CC(C)(C)OC(=O)N1CC2(C1)CC(C2C3=CC4=CC=CC=C4C=C3)C#N |
172,635,838 | C1C(C(C12CSC2)C3=CC4=CC=CC=C4C=C3)C#N |
172,635,839 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C#N |
172,635,840 | C1[C@H]([C@@H](C12COC2)C3=CC=CC4=CC=CC=C43)C#N |
172,635,841 | C1C(C(C12COC2)C3=CC=C(C=C3)C4=CC=CC=C4)C#N |
172,635,842 | C1C(C(C12COC2)C3=CC=C(C=C3)Cl)C#N |
172,635,843 | C1C(C(C12COC2)C3=CC=C(C=C3)C=O)C#N |
172,635,844 | CC(=O)C1=CC=C(C=C1)C2C(CC23COC3)C#N |
172,635,845 | COC(=O)C1=CC=C(C=C1)C2C(CC23COC3)C#N |
172,635,846 | CCOC(=O)C1CC2(C1C3=CC4=CC=CC=C4C=C3)COC2 |
172,635,847 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C(=O)OCC5=CC=CC=C5 |
172,635,848 | C#CCOC(=O)C1CC2(C1C3=CC4=CC=CC=C4C=C3)COC2 |
172,635,849 | CCOC(=O)C1(CC2(C1C3=CC4=CC=CC=C4C=C3)COC2)C |
172,635,850 | CC(=O)NC1(CC2(C1C3=CC4=CC=CC=C4C=C3)COC2)C(=O)OC |
172,635,851 | COC(=O)C1(CC2(C1C3=CC4=CC=CC=C4C=C3)COC2)F |
172,635,852 | CN(C)C(=O)C1CC2(C1C3=CC4=CC=CC=C4C=C3)COC2 |
172,635,853 | CCC(=O)C1CC2(C1C3=CC4=CC=CC=C4C=C3)COC2 |
172,635,854 | B1(OC(C(O1)(C)C)(C)C)C2CC3(C2C4=CC5=CC=CC=C5C=C4)COC3 |
172,635,855 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5 |
172,635,856 | CC1=CC=C(C=C1)C2CC3(C2C4=CC5=CC=CC=C5C=C4)COC3 |
172,635,857 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)C(F)(F)F |
172,635,858 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)Cl |
172,635,859 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC=C(C=C5)F |
172,635,860 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC(=CC=C5)F |
172,635,861 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=C5F |
172,635,862 | C1[C@H]([C@@H](C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC=CC=N5 |
172,635,863 | CN1C=CC2=C1C=CC(=C2)C3CC4(C3C5=CC6=CC=CC=C6C=C5)COC4 |
172,635,864 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC6=C(C=C5)OC=C6 |
172,635,865 | C1C(C(C12COC2)C3=CC4=CC=CC=C4C=C3)C5=CC6=C(C=C5)SC=C6 |
172,635,866 | C1C2(COC2)C(C1(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC6=CC=CC=C6C=C5 |
172,635,867 | COC(=O)C1=CC=C(C=C1)C2=CN=C3C(=C2)C=CC4=CC(=CN=C43)C5=CC=C(C=C5)C(=O)OC.C1=CC=C(C=C1)[PH+](C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)[PH+](C7=CC=CC=C7)C8=CC=CC=C8.F[P-](F)(F)(F)(F)F.[Cu+] |
172,635,868 | C1=CC=C(C=C1)[PH+](C2=CC=CC=C2)C3=C(C4=CC=CC=C4C=C3)C5=C(C=CC6=CC=CC=C65)[PH+](C7=CC=CC=C7)C8=CC=CC=C8.C1=CC(=CC=C1C2=CN=C3C(=C2)C=CC4=CC(=CN=C43)C5=CC=C(C=C5)C(=O)O)C(=O)O.F[P-](F)(F)(F)(F)F.[Cu+] |
172,635,869 | CC1(C2=C(C(=CC=C2)[PH+](C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5[PH+](C6=CC=CC=C6)C7=CC=CC=C7)C.COC(=O)C1=CC=C(C=C1)C2=CN=C3C(=C2)C=CC4=CC(=CN=C43)C5=CC=C(C=C5)C(=O)OC.F[P-](F)(F)(F)(F)F.[Cu+] |
172,635,870 | CC1(C2=C(C(=CC=C2)[PH+](C3=CC=CC=C3)C4=CC=CC=C4)OC5=C1C=CC=C5[PH+](C6=CC=CC=C6)C7=CC=CC=C7)C.C1=CC(=CC=C1C2=CN=C3C(=C2)C=CC4=CC(=CN=C43)C5=CC=C(C=C5)C(=O)O)C(=O)O.F[P-](F)(F)(F)(F)F.[Cu+] |
172,635,878 | CC1=NN(N=N1)CC2=C(C=CC(=C2)C(F)(F)F)CCC(=O)N3CCC(CC3)CCS(=O)(=O)C4=C(C=C(C=C4)S(=O)(=O)/N=C/N(C)C)F |
172,635,879 | CC1=NN(N=N1)CC2=C(C=CC(=C2)C(F)(F)F)CCC(=O)N3CC4=CN(C=C4C3)C(=O)C5=C(C=C(C=N5)S(=O)(=O)N)F |
172,635,880 | C1CC1C2=NC(=CC(=C2)C(=O)N3C=C4CN(CC4=C3)C(=O)N5CCC(CC5)(F)S(=O)(=O)N)OCC6CCOCC6 |
172,635,881 | C1CC1C2=NC(=CC(=C2)C(=O)N3C=C4CN(CC4=C3)C(=O)N5CCC(CC5)S(=O)(=O)N)OCC6CCOCC6 |
172,635,882 | C1CC1C2=NC(=CC(=C2)C(=O)N3CC4=CN(C=C4C3)C(=O)N5CCN6C(C5)NNC6=O)OCC7CCOCC7 |
172,635,883 | CC1=CC(=C(C=C1Cl)C(C)(C)C)COC2=NNC3=C2C=CN(CC3)C(=O)C4=CC5=NNN=C5C=C4 |
172,635,884 | CC1=C(C=C(C=C1)C(C)(C)C)Cl.C1CN(CC=C2C1=NNC2=O)C(=O)C3=CC4=NNN=C4C=C3 |
172,635,885 | C1CN(CC=C2C1=NNC2=O)C(=O)C3=CC4=NNN=C4C=C3 |
172,635,886 | C1CC1C2=NC(=CC(=C2)C(=O)N3C=C4C=CC(=CC4=C3)C(=O)N5CCC6=C(C5)C(=O)NO6)OCC7CCOCC7 |
172,635,887 | CC1=CC(=C(C=C1Cl)C(C)(C)C)COC2=NNC3=C2C=CN(CC3)C(=O)C4=C(C(=C(C=C4)S(=O)(=O)N)F)F |
172,635,888 | CC1=CC(=C(C=C1Cl)C(C)(C)C)COC2=NNC3=C2CCN(CC3)C(=O)C4=CC=C(C=C4)S(=O)(=O)N |
172,635,889 | C1CC1C2=NC(=CC(=C2)C(=O)N3C=C4CC(CC4=C3)C(=O)N5CCC(CC5)S(=O)(=O)N)OCC6CCOCC6 |
172,635,890 | C1CN(CCC1S(=O)(=O)N)C(=O)C2CC3=CNC=C3C2 |
172,635,891 | CC1=NN(N=N1)CC2=C(C=CC(=C2)C(F)(F)F)CCC(=O)N3CCC(CC3)CC[S@@](=O)C4=NC=C(S4)S(=O)(=O)N |
172,635,892 | CNC(=O)C[C@@H](C1=CC(=CC=C1)Br)NC(=O)COC2=C(C=CC=C2OC)CN3CC(C3)(F)F |
172,635,893 | C1[C@@H](COC12CN(C2)C(=O)OCC3=CC(=CC(=C3)Cl)Cl)NC(=O)C4=CC5=NNN=C5C=C4 |
172,635,894 | CC1=CC=C(C=C1)[C@]2(C(=O)N(C(=O)N2)CC3=CC(=C(C=C3)Cl)CC4=CC=C(C=C4)Cl)C |
172,635,895 | CNC(=O)CN1CC2=CC=CC=C2C[C@@H](C1=O)NC(=O)CCC3=C(C=C(C=C3)Cl)Cl |
172,635,896 | CNC(=O)CCN1C=C(C2=CC=CC=C21)CNCC3=CC=C(C=C3)Br |
172,635,897 | C1CN(CC2=C1C=CC=C2CC3=CC=C(C=C3)F)C(=O)CC4=CC(=C(C=C4)Cl)Cl |
172,635,898 | CC1=CC(=C(C=C1C#N)C(C)(C)C)OCC2=CC(=NN2)C(=O)N3CC[C@@]4(C3)CCOC4 |
172,635,899 | CC(C)(C)C1=C(C=C(C(=C1)C#N)Cl)OCC2=NC=C(N2C)C#N |
172,635,900 | CC1=CC(=C(C=C1C#N)C(C)(C)C)OCC2=CC=CNC2=O |
172,635,901 | CC(C)(C)C1=C(C=C(C(=C1)C#N)Cl)OCC2=NC=C(N2C)C(=O)N3CCC34COC4 |
172,635,902 | CC(C)(C)C1=C(C=C(C(=C1)C#N)Cl)OCC2=NC=C3N2CCN(C3=O)C |
172,635,903 | CC(C)(C)C1=C(C=C(C(=C1)C#N)Cl)OCC2=NC=C(N2C)C(=O)NC |
172,635,904 | CC(C)(C)C1=C(C=C(C(=C1)C#N)Cl)OCC2=NC=C(N2C)C(=O)NC3COC3 |
172,635,905 | C1C(CC2=CC=CC=C21)NC3=NC4=CN(C=C4C=N3)C(=O)COCCC5=NNN=C5 |
172,635,906 | C1CN(C12COC2)C(=O)C3=CN=C(N=C3)N[C@H]4CC5=C(C4)C(=CC(=C5)Cl)Cl |
172,635,907 | CC(C)(C)C1=C(C=C(C(=C1)C#N)Cl)OCC2=NC=C(N2C)C(=O)NC3CS(=O)(=O)C3 |
172,635,908 | CC1=CC(=C(C=C1C#N)C(C)(C)C)OCC2=NNC(=O)CC2 |
172,635,909 | C1[C@H](CC2=C1C=CC(=C2)Cl)NC3=NC=C4C(=N3)CN(C4=O)C5COC5 |
172,635,910 | CC(C)(C)C1=C(C=C(C(=C1)C#N)Cl)OCC2=NC=C(N2C)C3=CC(=NC=N3)OC |
172,635,911 | C1CN([C@@H]1C(=O)N)C(=O)COC2=CC=CC3=NSN=C32 |
172,635,912 | C1[C@H](CC2=C1C=CC(=C2)Cl)NC3=NC4=CN(C=C4C=N3)S(=O)(=O)C5COC5 |
172,635,913 | C1[C@@H](CC2=C1C=CC(=C2)Cl)NC3=NC=C4CN(CC4=N3)S(=O)(=O)C5COC5 |
172,635,914 | CC(=O)N1CC2(C1)CCN(CC2)C(=O)OCC3=CC(=CC(=C3)Cl)Cl |
172,635,915 | C1CN(CC2=C1C3=C(N2CC4=CC=C(C=C4)C#N)C=CC(=C3)Cl)C(=O)CCC5=CN=CN5 |
172,635,916 | CC1=CC(=C(C=C1Cl)C(C)C)C2=NNC(=O)N2C |
172,635,917 | CN1C(=NNC1=O)C2=CC3=CC=CC=C3C(=C2)OCC4CC4 |
172,635,918 | CC1=NN=C(O1)C2=CC(=CC=C2)C3=NC4=C(C=C(C=C4)C5=CC=CC=C5F)NC(=O)C3 |
172,635,919 | CC(C)(C)C1=CC=C(C=C1)/C=C\2/C(=O)NC(S2)N3CCCC3 |
172,635,920 | CC1=C(C=CC(=C1)OC(F)(F)F)COC(=O)N2CCN3C(=CC(=N3)C(=O)N4CCC5=NNN=C5C4)C2 |
172,635,921 | C1[C@@H]2CN(C[C@@H]2CC1S(=O)(=O)CCC3=CC(=CC(=C3)Cl)Cl)C(=O)C4=CC5=NNN=C5C=C4 |
172,635,922 | C1CN(C=C[C@H]2[C@@H]1CN(C2)C(=O)C3=CC4=NNN=C4C=C3)C(=O)/C=C/C5=CC=C(C=C5)C#N |
172,635,923 | CNC(=O)C1=C(SC(=N1)N2C=NC3=CC(=C(C=C32)OC)OC)C4=CC=C(C=C4)Cl |
172,635,924 | CC(=O)NC1=C(C=C(C=C1)C(=O)CCC2=CC=C(C=C2)C(F)(F)F)N |
172,635,925 | CN1C(=NNC1=O)CC(=O)N(CC2=CC=CC=C2)C3=CC=CC=C3 |
172,635,926 | CC1=CC(=C(C(=C1)O)C(C)(C)CCOC(=O)C(C)(C)C)C |
172,635,927 | CC1=CC(=[N+]2C(=N1)C(=CN2)C3=CC=C(C=C3)Cl)NC[C@@H]4CCCO4 |
172,635,928 | CC1=CC(=[N+]2C(=N1)C(=CN2)C3=CC=C(C=C3)Cl)NC[C@H]4CCCO4 |
172,635,929 | C1CC2=NNN=C2C[C@@H]1C(=O)N3C[C@H]4CCN(CC[C@H]4C3)C(=O)CCC5=CC=C(C=C5)OC(F)(F)F |
172,635,930 | CC(C)C1=CC=C(C=C1)NC2=NC=C(C=C2)CN(CCCCN3C=CN=C3)C(=O)C |
172,635,931 | C1[C@@H]2[C@H](CN1)[C@@H]3[C@H]2CN(C3)C(=O)C4=CC5=C(C=C4)C6=C(N5)C=CC(=C6)Cl |
172,635,932 | CSC1=C(C=C(C=C1)C(=O)C2=C(C=C(C=C2Cl)Cl)Cl)CC3=NNC(=O)C=C3 |
Subsets and Splits