PUBCHEM_CID
float64 4
168M
| PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths 1
819
|
|---|---|
154,844,695 | CC1=C(N=C(N=C1NCC2CCC(O2)C3CC3)C4=CC=CC=N4)N |
18,127,586 | CC1C(=O)NC2=C(S1)C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=N4 |
167,765,362 | COC1=C(C=C(C(=C1)[N+](=O)[O-])C(=O)NC2=NC(=CS2)C3=CC=CC=N3)SC |
154,806,944 | C1CC(OC1)CNS(=O)(=O)C2=C(C=CC(=C2)C(=O)NC3=NC(=CS3)C4=CC=CC=N4)Cl |
167,865,210 | C[C@H]([C@@H](C)OC)NC1=NC(=NC2=C1CCC2)C3=CC=CC=N3 |
167,783,352 | C1COCC12CC(=O)NCC2C(=O)NC3=NC(=CS3)C4=CC=CC=N4 |
154,846,465 | CC1CC(CC(N1)C)NC2=NC(=NC3=C2CCC3)C4=CC=CC=N4 |
154,806,729 | CC(C)N(C)S(=O)(=O)C1=CC(=C(C=C1)F)C(=O)NC2=NC(=CS2)C3=CC=CC=N3 |
154,847,029 | CSCC(CCO)NC1=C2C=CC3=C(C2=NC=C1)N=CC=C3 |
168,434,081 | C1=CC=NC(=C1)C=NNC2=NC=NC=C2Cl |
154,847,036 | C1=CC2=C(C3=C(C=C2)C=CC(=N3)NCCCCO)N=C1 |
154,847,044 | C1[C@@H]([C@@H](CO1)O)NC2=NC3=C(C=CC4=C3N=CC=C4)C=C2 |
167,785,153 | C1=CC2=C(C3=NC=CC(=C3C=C2)NC(CCO)C(F)F)N=C1 |
8,038,018 | CC1CCC(=NNC2=CC=CC=C2[N+](=O)[O-])CC1 |
3,511,063 | C1=CC=NC(=C1)C=NNC2=C(C=C(C=N2)C(F)(F)F)Cl |
154,847,028 | CSCC(CCO)NC1=NC2=C(C=CC3=C2N=CC=C3)C=C1 |
112,700,593 | C1CS(=O)(=O)CCN1C(=O)C2=CC(=NC=C2)C(=O)O |
51,288,143 | C1CC(=O)N(C1)C2=CC=CC(=C2)NC(=O)CSC3=CC=CC4=C3N=CC=C4 |
154,837,736 | C1=CC2=C(C(=C1)CSCC3=CN=CC=C3)N=CC=C2 |
154,836,430 | CCOC(=O)C1=C(C(=C(N1)C)C(=O)CSC2=CC=CC3=C2N=CC=C3)C |
167,862,496 | CCC1=NC(=C(O1)CSC2=CC=CC3=C2N=CC=C3)C |
154,842,664 | CC1=C(C=CC2=C1N=CC=C2)C3=CN(N=C3C)C(C)C |
43,414,828 | C1=CC2=C(C=CC(=C2N=C1)SCC(=O)O)[N+](=O)[O-] |
154,844,824 | CC(C)(C)C1=NC=C(O1)C2=CC=CC3=C2N=CC=C3 |
4,094,973 | CC1=CC=CC2=NC(=CN12)CSC3=CC=CC4=C3N=CC=C4 |
81,223,839 | C1CNCC=C1C2=CC=CC3=C2N=CC=C3 |
47,058,550 | C1=CC2=C(C(=C1)CN3C=NC(=N3)[N+](=O)[O-])N=CC=C2 |
150,365,630 | C1CC2=NC=C(N2C1)C3=CC=CC=N3 |
167,920,330 | C1=CC2=C(C(=C1)SCCN3C=NC=N3)N=CC=C2 |
154,848,986 | C1=CC2=C(C(=C1)SCC3=CC4=NC=NN4C=C3)N=CC=C2 |
154,848,984 | C1=CC2=C(C=CC(=C2N=C1)CSC3=C(C=CC=N3)O)F |
154,847,026 | C1=CC2=C(C3=C(C=C2)C=CC(=N3)N(CCCO)CCO)N=C1 |
168,434,086 | C1=CC=C2C(=C1)C(=O)NC(=N2)NN=CC3=CC=CC=N3 |
154,848,988 | CC1=CC(=CC(=C1)OCCN(C)C(=O)CSC2=CC=CC3=C2N=CC=C3)C |
24,745,735 | C1=CC=NC(=C1)C2=CN=C(N=C2)N |
168,434,085 | CCCN1CCCC2=C1C=CC(=C2)C(C)C |
154,841,201 | C1=CC2=C(C=CC(=C2N=C1)Cl)N=CC3=C(C(=CC(=C3)Cl)[N+](=O)[O-])O |
154,835,587 | C1CCC(CC1)SC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3 |
168,434,084 | C1=CC=NC(=C1)C=NNC2=C(C=CC=N2)Cl |
16,294,788 | C1COCCN1S(=O)(=O)C2=CC=C(S2)CC(=O)NC3=NC(=CS3)C4=CC=CC=N4 |
154,844,953 | C1CCOC(C1)C2(CCCO2)C(=O)NC3=NC(=CS3)C4=CC=CC=N4 |
154,845,851 | C1CC2(C1)CC(CO2)NC3=NC(=CS3)C4=CC=CC=N4 |
154,847,025 | CN(C)CCN(C)C1=NC2=C(C=CC3=C2N=CC=C3)C=C1 |
154,835,120 | CCOC(=O)C1=C(NC(=C1C)C(=O)CSC2=CC=CC3=C2N=CC=C3)C |
66,994,399 | C1=CC=C2C(=C1)C(=NN2)C3=CC=CC=N3 |
154,843,165 | C1C2=C(CN1)C(=CC=C2)C3=CC=CC4=C3N=CC=C4 |
154,847,821 | CC1(CC(=NO1)CSC2=CC=CC3=C2N=CC=C3)C |
154,847,810 | CC(COC1=NC2=C(C=CC3=C2N=CC=C3)C=C1)OC |
60,978,000 | C1=CC=NC(=C1)C2=NC3=C(N2)C=CC=C3F |
154,835,122 | CC1=CC=C(C=C1)N2C(=CC(=N2)C)NC(=O)CSC3=CC=CC4=C3N=CC=C4 |
45,866,642 | C1=CC2=C(C(=C1)CN3C=CN=C3)N=CC=C2 |
154,843,170 | CC(C)C1=NC=C(N1C)C2=CC=CC3=C2N=CC=C3 |
167,818,929 | C1COCCOCCN1CC2=C3C(=C(C=C2)Cl)C=CC=N3 |
2,755,568 | CC1=CC(=NN1)C2=CC=CC=N2 |
2,790,385 | C1=CC=NC(=C1)C=NNC2=C(C(=O)NN=C2)Cl |
154,848,987 | C1COCCN1CC2=CC(=CC=C2)CSC3=CC=CC4=C3N=CC=C4 |