PUBCHEM_CID
float64 4
168M
| PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths 1
819
|
---|---|
54,676,871 | C[C@@H](C(=O)N[C@@H]1[C@@H]2[C@H]([C@@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)N |
4,005 | CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)NC2=O |
5,469,151 | C[C@H]1C[C@H]([C@@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)OC(=O)CCN(C)C)OC.Cl |
155,805,076 | CCOC1=C(NC(=C1)C2=CC=CN2)/C=C\3/C(=C(C(=N3)C)C(=O)OC)C |
5,469,147 | C[C@H]1C[C@H]([C@@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\C)C)OC(=O)CN(C)C)OC.Cl |
155,810,001 | CC\1=C(C(=N/C1=C\C2=C(C=C(N2)C3=CC=CN3)OC)C)CC(=O)OC |
5,469,144 | C[C@H]1C[C@H]([C@H]([C@@H](/C=C(/[C@H]([C@@H](/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCN(C)C)/C)OC)OC(=O)N)\C)C)O)OC |
9,571,210 | C/C(=N\N=C(\N1CC2CCC(C1)CC2)/[Se])/C3=CC=CC=N3 |
71,761,859 | CC[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O |
71,762,091 | C=C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O |
42,642,645 | COC1=CC2=C(C=CN=C2C=C1OCCCN3CCOCC3)OC4=C(C=C(C=C4)NC(=O)C5(CC5)C(=O)NC6=CC=C(C=C6)F)F |
388,357 | CC1=C2C(=CC=C1)C(=C3C=CC=C(C3=N2)C(=O)NCCN(C)C)N.Cl |
388,557 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C=NC6=CC=CC=C6N[C@H]7[C@H]8COC(=O)[C@@H]8[C@@H](C9=CC1=C(C=C79)OCO1)C1=CC(=C(C(=C1)OC)O)OC)O.Cl |
5,371,176 | CCCNC(=S)N/N=C(\C)/C1=CC=CC=N1 |
368,860 | CCN(CC)CCN1C(=O)C2=C3C4=C(C(=CC=C4)Cl)NC3=C5C(=C2C1=O)C6=C(N5C7C(C(C(C(O7)CO)OC)O)O)C(=CC=C6)Cl |
5,469,121 | CN1C=C(C=C1C(=O)NC2=CC=C(C=C2)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)[N+](=O)[O-].Cl |
11,959,314 | CCN1C2=CC(=NC(=C2N=C1C3=NON=C3N)C#CC(C)(C)O)O[C@@H](CN)C4=CC=CC=C4 |
5,469,120 | CN1C=C(C=C1C(=O)NC2=CC=C(C=C2)N[C@H]3[C@H]4COC(=O)[C@@H]4[C@@H](C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)[N+](=O)[O-] |
25,218,614 | CC(C)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC4=C(C=CN4)C(=N3)NC5=C(C=C(C=C5)F)C(=O)N)OC |
25,210,971 | CN(C)CC(=O)N1CCCC2=CC(=C(C=C21)NC3=NC4=C(C=CN4)C(=N3)NC5=C(SC=C5)C(=O)N)OC |
118,715,254 | CCC1=CC2=C(C=C1)C(C3=C(N2CCO)COC3=O)C4=CC(=C(C(=C4)OC)OC)OC |
11,957,417 | C[C@H](C1=CC=CC=C1Cl)OC2=C(SC(=C2)N3C=NC4=CC(=C(C=C43)OC)OC)C(=O)N |
25,263,119 | C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)OC)C(=O)N |
24,198,955 | C1=CC(=CC=C1CN2C=CC3=C2C=CC4=C3C(=NC(=N4)N)N)N.Cl |
25,263,123 | C[C@H](C1=CC=CC=C1C(F)(F)F)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)OCC5CCN(CC5)C)C(=O)N |
25,263,124 | C[C@H](C1=CC=CC=C1Cl)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)OCC5CCN(CC5)C)C(=O)N |
16,051,023 | C[C@H](C1=CC=CC=C1Cl)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)OC5CCN(CC5)C)C(=O)N |
328,650 | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)OC(=O)C)OC(=O)C |
25,263,120 | C[C@H](C1=CC=CC=C1Cl)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)OC[C@H](CO)O)C(=O)N |
25,263,118 | C[C@H](C1=CC=CC=C1Cl)OC2=C(SC(=C2)N3C=NC4=C3C=C(C=C4)OC)C(=O)N |
118,715,245 | COC1=CC2=C(C=C1)C(C3=C(N2CCO)COC3=O)C4=CC(=CC=C4)Br |
11,970,034 | CC[C@@]12C=CCN3[C@@H]1C4(CC3)C([C@@](C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(CC7CN(CCC8=C6NC9=CC=CC=C89)CC1C7CCCC1)C(=O)OC)OC)C.COS(=O)(=O)O |
118,715,243 | COC1=CC2=C(C=C1)C(C3=C(N2CCO)COC3=O)C4=CC(=CC=C4)OC |
388,556 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C=NC6=CC=CC=C6N[C@H]7[C@H]8COC(=O)[C@@H]8[C@@H](C9=CC1=C(C=C79)OCO1)C1=CC(=C(C(=C1)OC)O)OC)O |
11,977,753 | CC(C)(C#N)C1=CC=C(C=C1)N2C3=C4C=C(C=CC4=NC=C3N(C2=O)C)C5=CC6=CC=CC=C6N=C5 |
388,554 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)C=NC6=CC=C(C=C6)N[C@H]7[C@H]8COC(=O)[C@@H]8[C@@H](C9=CC1=C(C=C79)OCO1)C1=CC(=C(C(=C1)OC)O)OC)O |
45,006,140 | CC1=C2C(=C(C=C1)C(=O)OC(C)C3C(=O)NC(C(=O)N4CCCC4C(=O)N(CC(=O)N(C(C(=O)N3)C(C)C)C)C)C(C)C)N=C5C(=C(C(=O)C(=C5O2)C)N)C(=O)OC(C)C6C(=O)NC(C(=O)N7CCCC7C(=O)N(CC(=O)N(C(C(=O)N6)C(C)C)C)C)C(C)C |
5,702,003 | CC1=C(C(=O)C2=C(C1=O)N3CC4[C@H]([C@]3([C@H]2COC(=O)N)OC)N4)N |
26,819 | CN(C=O)[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
54,604,600 | CC1C2CC(C(/C=C/C=C(CC3=CC(=C(C(=C3)O)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O |
6,400,213 | CC[PH+](CC)CC.CC[PH+](CC)CC.CC(=O)OCC1C(C(C(C(O1)[S-])OC(=O)C)OC(=O)C)OC(=O)C.[Au].[Au] |
11,364,421 | CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C3CCCC3)NC4=C(C=C(C=C4)C(=O)NC5CCN(CC5)C)OC)C |
46,206,016 | CNC(=O)NC1=CC=C(C=C1)C2=C3C=NN(C3=NC(=N2)N4CCOCC4)C5CCOCC5 |
118,715,235 | C1CC2=CC3=C(C=C2C1)N(C4=C(C3C5=CC(=CC=C5)Br)C(=O)OC4)CCO |
118,715,236 | C1CC2=CC3=C(C=C2C1)N(C4=C(C3C5=CC(=CC=C5)Cl)C(=O)OC4)CCO |
118,715,237 | C1CC2=CC3=C(C=C2C1)N(C4=C(C3C5=CC(=C(C=C5)Cl)Cl)C(=O)OC4)CCO |
118,715,238 | C1COC2=C(O1)C=C3C(C4=C(COC4=O)N(C3=C2)CCO)C5=CC(=CC=C5)Br |
118,715,239 | C1COC2=C(O1)C=C3C(C4=C(COC4=O)N(C3=C2)CCO)C5=CC(=CC=C5)Cl |
118,715,240 | C1COC2=C(O1)C=C3C(C4=C(COC4=O)N(C3=C2)CCO)C5=CC(=C(C=C5)Cl)Cl |
329,431 | CC(C)C1=C2[C@H]3[C@H](C=C([C@@H]4[C@@H]([C@@]3(CC[C@]2(CC1)C)C)O[C@H]5[C@@]4(C(=O)[C@@H](CO5)OC(=O)C)O)C=O)O |
118,715,241 | COC1=CC2=C(C=C1)C(C3=C(N2CCO)COC3=O)C4=CC(=C(C(=C4)OC)OC)OC |
11,970,033 | CC[C@@]12C=CCN3[C@@H]1C4(CC3)C([C@@](C2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(CC7CN(CCC8=C6NC9=CC=CC=C89)C[C@H]1[C@@H]7CCCC1)C(=O)OC)OC)C.COS(=O)(=O)O |
12,563,275 | C/C(=N\NC(=S)NCC#C)/C1=CC=CC=N1 |
4,112 | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O |
388,045 | CN(C)C1=CC2=C(C=C1)C(CN2C(=O)C3=CC4=CC(=C(C(=C4N3)OC)OC)OC)CCl |
155,816,003 | CCCCCC1=C(NC(=C1C)/C=C\2/C(=CC(=N2)C3=CC=CN3)CC)C |
319,846 | CC1C(C(C(C(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5C4=O)OC7C(C(C(C6(O7)C)O)N(C)C)O)O)(C)O)OC)(C)OC)OC |
155,813,050 | C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)NCC(=O)NC4=CC5=C(C=C4)C(=O)C6=CC=CC=C6C5=O |
319,748 | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)O)O)N(C)C)O |
25,262,965 | C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)CO)N5CCOC[C@@H]5C |
5,467,640 | CCN1CCC(C(C1)C(=O)/C=C/C2=CC(=C(C=C2)Cl)Cl)(/C=C/C3=CC(=C(C=C3)Cl)Cl)O.Cl |
17,499 | CC(=O)NC1=CC=C(C=C1)OC(=O)C |
5,281,078 | CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)OCCN3CCOCC3)O |
387,885 | CC1=NC2=CC=CC=C2C(=C1)NCCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.Cl.[Cl-] |
387,883 | CC1=[N+](C2=CC=CC=C2C(=C1)N(C)C)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N(C)C)C.[O-]Cl(=O)(=O)=O |
387,881 | CC1=[N+](C2=CC=CC=C2C(=C1)NCC3=CC=CC=C3)CCCCCCCCCC[N+]4=C(C=C(C5=CC=CC=C54)NCC6=CC=CC=C6)C.[O-]Cl(=O)(=O)=O |
319,428 | C1=CC=C(C=C1)C2NC(=O)C3=CC4=CC=CC=C4OC3=N2 |
9,571,836 | C1=CC(=C(N=C1)/C=N/NC(=S)N)N |
24,197,346 | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N(C)C)O.Cl |
6,099 | CN(C)C1=CC2=C(C=C1)N=C3C=CC(=[N+](C)C)C=C3S2.[Cl-] |
387,854 | C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC5=C(C6=NC(=C(C7=CC=C2N7[P+](N45)(OCCOCCO)OCCOCCO)C8=CC=CC=C8)C=C6)C9=CC=CC=C9)C1=CC=CC=C1.[Cl-] |
24,197,339 | CC1=CC2=NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)N(C)C)N(C2=CC1=N)C5=CC=CC=C5.Cl |
72,385 | CCCCCCCCCC1=CC=C(C=C1)OCCOCCOCCOCCOCCOCCOCCOCCOCCO |
11,414,799 | CC1=NC2=CC=CC=C2C(=N1)N(C)C3=CC=C(C=C3)OC |
376,376 | C1OC2=C(O1)C=C3C(=C2)C(=O)C=C(N3)C4=CC=CC=C4Cl |
6,708,778 | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H](C7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O |
24,197,596 | CCN(CC)C1CC(OC(C1O)C)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O.Cl |
5,476,831 | C/C=C(\C)/C(=O)OC1C2C(=CC(=O)C(C2(C3C45C1OC(=O)C(C4C(C(C3(OC5)O)O)C)OC(=O)C)C)O)C |
428,786 | CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O |
44,301,775 | COC1=CC=C(C=C1)C2=C(C(=O)CC2)C3=CC(=C(C(=C3)OC)OC)OC |
24,197,577 | CC1CC(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N.Cl |
46,183,322 | COC1=CC=C(C=C1)C2=C(NN=C2N)C3=CC(=C(C(=C3)OC)OC)OC |
320,287 | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)O)N(C)C)O |
9,555,629 | CNC1=C(N=CC=C1)/C=N/NC(=S)N |
72,376 | C1OC2=C(O1)C(=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O)O |
6,711,208 | CCC(C)C(=O)O[C@@H]1[C@H]2[C@]3([C@H]([C@@H]([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C |
429,905 | CC1(CO1)C2COC3=CC(=C4C(=C23)OC5=C(C4=O)C=CC=C5O)OC |
9,573,613 | CC1OC(CC(C1O)N)OC2C3=C(C(=C4C(=O)C5=C(C(=O)C4=C3O)C(=CC=C5)OC)O)CC(C2)(O)/C(=N/NC(=O)CCC(=O)N/N=C(/C6(CC7=C(C(=C8C(=O)C9=C(C(=O)C8=C7O)C=CC=C9OC)O)C(C6)OC1OC(C(C(C1)N)O)C)O)\C)/C |
441,276 | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C |
376,372 | C1OC2=C(O1)C=C3C(=C2)C(=O)C=C(N3)C4=CC(=CC=C4)C(F)(F)F |
60,148,419 | CC1CCC2CC(C(=C/C=C/C=C/C(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC |
319,904 | C1CC2=C(C1)C(=O)NC3=C2C=CC4=C3C=CN=C4 |
319,095 | COC1=CC2=NC3=CC=CC=C3C(=C2C=C1)NCCCCCCNC4=C5C=CC(=CC5=NC6=CC=CC=C64)OC |
155,811,231 | COC1=CC(=CC2=C1OCO2)/C(=C/C3=C(C4=C(C=C3)OCO4)OC)/C#N |
6,916,127 | C[C@H]1[C@H]([C@H](CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O |
429,599 | CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)C)C)CC5=CC=C(C=C5)OC)C)C |
135,468,235 | CC1CC(C(C(/C=C(/C(C(/C=C\C=C(\C(=O)NC2=CC3=NC4=C(C=C(C=C4)Br)OC3=C(C1)C2=O)/C)OC)OC(=O)N)\C)C)O)OC |
10,607 | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O |
135,539,784 | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=N)C(=CC=C5)OC)O)(C(=O)C)O)N)O.Cl |
5,702,228 | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3(C(C2)CCC4C3C[C@H]([C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)O)C)O)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC(=O)C)O |