formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C36H51NO10 | COC1=CC=C(C(=O)O[C@H]2CC[C@@]3(C)C4CCC5[C@@]6(O)C(C[C@@]53O[C@@]42O)C2CN3C[C@@H](C)CC[C@H]3C(C)(O)C2[C@@H](O)[C@@H]6O)C=C1OC |
C48H60O6 | C[C@H](C[C@@H](O)[C@@H]1O[C@]1(C)[C@H]1CCC[C@H]1C1=CC=CC(O)=C1)C1=C2CC[C@H]3[C@]4(C)[C@@H]5C=CC[C@](C)(C(=O)[C@@H]5C5=CC=CC(O)=C5)[C@H]4CC[C@]3(C)[C@@]2(C)CC1=O |
C19H39N | CCCCCCCCCCCCC[C@@H]1CCC[C@@H](C)N1 |
C42H57NO11S | CC1=C([C@H]2[C@@H](C(C)C)CC[C@@]2(C)C(=O)CNCCS(=O)(=O)O)C=C([C@]2(O)CC3=C4C(=C(C)C(=O)C(O)=C3)[C@H]3[C@@H](C(C)C)CC[C@@]3(C)[C@@H](O)[C@@H]4O2)C=C(O)C1=O |
C21H32O5 | C[C@H](C=C[C@H](CO)C(C)(C)O)[C@H]1CC[C@H]2C3=CC(=O)O[C@@]3(O)CC[C@]12C |
C20H32O2 | C=C1CCC[C@@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)[C@@H]2O |
C21H22O12 | O=C(CC(=O)C1=C(O)C=C(O)C=C1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(O)C(O)=C1 |
C15H26O2 | C=C(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@@](C)(O)[C@@H]2C1 |
C19H17N3O5 | O=C(O)CNC(=O)[C@@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O |
C25H27NO5 | CCCCCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1C1=COC2=CC=CC=C2C1=O |
C58H86O22 | CC(C)C(=O)O[C@H]1[C@H](OC(=O)C2=CC=CC=C2)C(C)(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@@H](O)[C@]21CO |
C34H34N2O14 | COC1=CC=C2C(=C1OCCO)O[C@H]1C3=C(C[N+]4=CC5=CC=NC5=C4)C=C(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3OC[C@@H]21 |
C30H50O15 | CCCCCC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@@H](OC(C)=O)[C@@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)CCCCC)O[C@@H]1CO |
C8H7N3O5 | CNC(=O)C1=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1 |
C29H40N4O12 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCC)OC=C(C(=O)OC)[C@H]1/C=C/C1=C[N+](CCO)=CC(C(=O)[O-])=C1N=C(N)NC |
C19H26N4O2 | C[C@H]1[C@@H]2[C@@H](N(C)C(=O)N1C)N(C)C(=O)N(C)[C@H]2/C=C/C1=CC=CC=C1 |
C28H40O9 | C=C1CC2OC([C@@H]3[C@@H](C(C)(C)OC(C)=O)[C@H](OC(C)=O)CC(=C)[C@H]23)[C@](C)(OC(C)=O)CC[C@@H]1OC(C)=O |
C59H108O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C45H86O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC |
C27H30O9 | C=C1C23C(=O)O[C@@H](C)C24O[C@]2(C(=C)[C@@]5(C=CC(=O)OC5(C)C)CC[C@@]32C)C(OC(C)=O)[C@]1(C)OC4=O |
C19H22N2O5S | CS(=O)(=O)NC1=CC=C([C@@H](O)[C@H]2COCC(=O)N2CC2=CC=CC=C2)C=C1 |
C31H42O7 | CC1=C(C)[C@@]2(C[C@](C)(O)[C@H]3C[C@H](O)[C@@]4(C)C5=CC[C@H]6C(C)(C)C(=O)[C@H](O)C[C@]6(C)C5=C[C@@H](O2)[C@]34C)OC1=O |
C12H12S | CC1=CC2=CC=C3CCCC3=C2S1 |
C39H66O5 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCC |
C22H15BrO2 | CC1=CC=C2OC(=O)C(C3=CC=C(Br)C=C3)=C(C3=CC=CC=C3)C2=C1 |
C21H26N2O2 | COC(=O)[C@@H]1CC23CCCN4CC[C@@]5(C6=CC=CC=C6NC15CC2)[C@@H]43 |
C15H22O8 | C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)C1=CC=C(O)C=C1 |
C16H16N2O2 | C[C@]12NC3=CC=CC=C3O[C@@]1(C)NC1=CC=CC=C1O2 |
C39H74O5 | CCCCCCC=CCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC |
C12H13N5O4 | N#CC1=CN([C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)C2=NC=NC(N)=C12 |
C20H18O11 | O=C1C(O[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C20H18ClN3O | CN1C=CC2=CC(C(=O)NCCC3=CNC4=CC=C(Cl)C=C34)=CC=C21 |
C17H24O5 | CC/C=C/C=C/[C@@]1(C)OC(OC)=C(C(=O)C[C@H](C)OC)C1=O |
C19H20N8O5 | NC1=NC(N)=C2N=C(CNC3=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C3)C=NC2=N1 |
C19H34N4O | CN(C)CC1=CC(C[C@@H]2C[C@H](NC3CCN(C)CC3)C2(C)C)=NO1 |
C41H30O26 | O=C(O)/C=C1\C(=O)O[C@H]2[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]2O[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C3OC(=O)C2=CC(O)=C(O)[C@H]3OC(=O)C[C@@H]1[C@@H]23 |
C25H40N2O3 | C[C@@H]1CCC=C2C[C@H]3OC(=O)[C@H](CN4CCN(C5CCCCC5)CC4)[C@H]3[C@@H](O)[C@@]21C |
C16H20O3 | COC(=O)[C@@H](C)C1=CC2=C(C)[C@H]3C[C@H]3[C@]2(C)CC1=O |
C27H25N5O2 | COC1=CC=C(CN2CC3=C(C[C@H]2C(=O)NCC2=CC=C(C#N)C=C2)NC=N3)C2=CC=CC=C12 |
C12H15NO4 | COC1=CC=C(CO)N1C1=C(C)[C@@H](C)OC1=O |
C18H16O7 | COC1=CC2=C(C(=O)C3=C(OC)C=C(C)C(OC)=C3C2=O)C(O)=C1O |
C21H22O9 | O=C(/C=C/C1=CC=C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)C=C1)C1=CC=C(O)C=C1O |
C12H16O2 | CC(C)CCC1=CC=C(O)C(C=O)=C1 |
C19H28O5 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OCC(C)C)C[C@@]1(C)[C@H](O)C[C@H](O)C(=C)[C@H]21 |
C13H14O3 | C=C(C=O)[C@@H]1CC2=CC([C@H](C)O)=CC=C2O1 |
C23H31NO6 | CCCCC1=CC(=O)OC2=C(C)C(O[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)=CC=C12 |
C28H36O8 | CCCC(=O)C1=C(O)[C@](C)(CC=C(C)C)C(O)=C(CC2=C(O)C=C(OC)C(C(=O)CCC)=C2O)C1=O |
C23H26O12 | COC1=CC([C@@H]2CC(=O)C3=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C=C(O)C=C3O2)=CC(OC)=C1O |
C39H54O5 | CC1(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@@H]1OC(=O)/C=C/C1=CC=CC=C1 |
C20H28O6 | CC(=O)O[C@@H]1C[C@@H]2[C@@H](C)[C@H](OC(C)=O)C/C(=C(/C)COC=O)[C@@H]2C=C1C |
C23H33N3O6 | COC1=CC=C(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H]3CCOC(C)(C)C3)C2=O)C=C1OC |
C21H24O6 | COC1=C2C=CCC[C@H](O)C[C@H](O)C3=CC=C(C=C3)OC(=C2)C(OC)=C1O |
C22H28O6 | COC1=C[C@H](C)[C@H]2C[C@@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@]2(C)C1=O)[C@@]34C |
C8H8O3 | COC1=CC=CC(C=O)=C1O |
C8H10O3 | O=C1C=C2CC[C@@H](O)C[C@H]2O1 |
C32H36O3 | O=C1/C(=C/C2=CC=CC=C2)CC[C@]12C[C@@H]1CCC[C@H](C3=CCCCC3)[C@]1(O)O[C@@H]2C1=CC=CC=C1 |
C27H42O9 | C=C1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4[C@@H](O)[C@@H](O)[C@]5(O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C16H20N2O | C[C@@H]1CN(C)[C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1O |
C29H50O4 | CCC(CC[C@@H](C)[C@H]1CC[C@@H](C2=C[C@H](O)[C@H]3C[C@@H](O)CC[C@]3(C)C2=O)[C@]1(C)CCO)C(C)C |
C5H10N2O | O=NN1CCCCC1 |
C7H8O3 | CC1=CC(O)=CC(O)=C1O |
C17H21N3O2 | O[C@@H]1C[C@@H](C2=NC(CC3=CC=CC=C3)=NO2)N(CC2CC2)C1 |
C16H23NO5 | CO[C@@H]1O[C@@H](COCC2=CC=CC=C2)[C@H](N(C)C(C)=O)[C@H]1O |
C21H30O8 | CC1=C(O)C2=C(C(=O)C(C)(C)C2)C(C)=C1CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O |
C16H14O6 | COC(=O)C1=C(C)OC2=CC3=C(C=C12)OC(C)=C3C(=O)OC |
C42H48N2O8 | COC1=CC(CC[C@@H](O)[C@@H](CC2=CC=NC(NC3=CC=C4C=C(O)C=CC4=C3)=C2)C(=O)CCC2=CC(O)=C(O)C(OCCCC(C)C)=C2)=CC=C1O |
C16H12O6 | OC1=CC2=C(C=C1O)[C@H]1OC3=CC4=C(C=C3[C@H]1CO2)OCO4 |
C26H29NO4 | CCOC1=CC=C(CN(CCC2=CC=C3OCOC3=C2)CC2=CC=C(OC)C=C2)C=C1 |
C18H34N2O3 | CCCCCC(=O)N1CC[C@@H](CC(=O)NCCOC)[C@@H](CC)C1 |
C10H14O2 | CC1=C2C(=O)OC[C@@H](C)[C@@H]2CC1 |
C30H38N4O5 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C)OC2=CC=C(/C=C\NC1=O)C(O)=C2 |
C30H46O8 | CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O |
C41H80O5 | CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC(C)C |
C36H60O10 | CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CO)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)C[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@H]1C[C@@H]3O |
C10H16O3 | CC1=C(CO)C(C)(C)C[C@H](O)C1=O |
C37H47NO12.Na | CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C([O-])=C4C(O)=C(C=C(O)C4=C3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C.[Na+] |
C22H17BrN2O5 | COC1=CC=CC(C2=C(C3=C(O)C(=O)C=C(C)O3)NC(C3=CC(Br)=CC=C3O)=N2)=C1 |
C59H114O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C13H14N2O6S3 | COC1=CC=C(N2C[C@H](O)C3=C(SC(S(N)(=O)=O)=C3)S2(=O)=O)C=C1 |
C47H51N3O5 | CCCCC1(/C=C/C(=O)CCC2=CC=C(O)C(OCCC3=CC=C(O)C([C@@H]4CC(=O)C5=C(CC#CC6=CC7=C(C=CN[C@H]7N)C=C64)NC=C5)=C3)=C2)CCCC1 |
C28H38O6 | CC1=C(C)C(=O)O[C@H]([C@@H](C)[C@@H]2[C@H](O)C[C@H]3[C@H]4[C@H]5O[C@H]5[C@@]5(O)CC=CC(=O)[C@]5(C)[C@@H]4CC[C@]23C)C1 |
C68H132O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C57H110N2O15 | CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCCC(C)C |
C22H21ClN2O2S | C=C[C@]1(C)C(Cl)=C[C@H]2C(=O)[C@]1(N=C=S)C1=CC=CC3=C1[C@H](C(=O)N3C)C2(C)C |
C10H15N4O13P3 | O=C1NC=NC2=C1N=CN2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 |
C49H66N2O17 | COC(=O)N[C@H]1[C@H](C)O[C@H](O[C@H]2C/C=C(/C)[C@@H]3C=C[C@@H]4[C@H](O[C@@H]5C[C@H](O)[C@@H](OC(C)=O)[C@H](C)O5)[C@H](C)C[C@@H](C)[C@H]4[C@]3(C)C(=O)C3=C(O)[C@]4(CC(C=O)=C[C@H](O)[C@H]4/C=C/2C)OC3=O)C[C@]1(C)[N+](=O)[O-] |
C32H45N2O4 | CCCCC1=[O+]C(CCC2=CC=C(O)C(OCC[C+]3C=C([C@H](CNC[C@H](C)O)C4CCCC4)C=N3)=C2)=CC1 |
C20H27N3O4 | CNC(=N)N1C=CC[C@@]2(C1)[C@@H]1CC[C@@H](C)[C@]23C[C@](O)(C=O)C(C(=O)O)=C3C1 |
C53H102O6 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)CC |
C60H96N8O12 | CCNCCNC[C@H](C[C@@H](C1=CNC=N1)[C@H]1NC(=O)C2(CCCC2)[C@@H]1C[C@H]1[C@@H](O)[C@@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@](C)(CO)[C@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5C[C@@](C)(CO)CC[C@]5(C(=O)O)C[C@@H](CC5=CN=CN5)[C@]43C)[C@]21C)[C@@H](N)O |
C29H38N2O4 | CC[C@@H]1[C@H]2C=C[C@@H]3[C@H](C[C@@H]4/C=C/C(=O)C5=C(O)[C@H](CCCNC(=O)/C=C\C[C@@H]34)NC5=O)[C@@H]2C[C@H]1C |
C18H24O2 | C[C@]12CC[C@@H]3C4=CC=C(O)C=C4CC[C@H]3[C@H]1CC[C@@H]2O |
C22H22O10 | COC1=CC=C(C2=C(O)C(=O)C3=CC(O)=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3O2)C=C1 |
C37H39N3O6S2 | CCC/C=C1\OC(=O)C2=C1CC[C@H]1C3CC[C@@]4(C5=C3[C@@H](CN3C(=O)C=CC3=O)C3=CC=NC(=C3)NCSSC[C@H](C)C/C=C/4OC5=O)[C@@H]21 |
C26H28O14 | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O[C@@H]3OC[C@@](O)(CO)C3O)=CC(O)=C12 |
C24H32O8 | C=C1[C@@H]2CC[C@@H]3[C@@](C2)([C@@H]1OC(C)=O)[C@]1(O)OC[C@]32C(=O)C[C@H](O)C(C)(C)C2[C@@H]1OC(C)=O |
C37H66O5 | CCCCCCCC/C=C\CC[C@@H](O)[C@@H]1CC[C@H]([C@@H](O)CCCCCCCCCCCCCCC2=C[C@@H](C)OC2=O)O1 |
C15H20O3 | C=C(C(=O)O)[C@H]1C[C@@]2(C)C(=C1C=O)CCC[C@@H]2C |
C9H15N2O14P3 | O=C1N=C(O)C=CN1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 |
C55H71N3O9S2 | CC[C@H]1CC2=CC(O)=C(O[C@H]3C[C@@H](CC4=CC=CN4)C4=CC=NC(N)=C4CSSC[C@H](CO)[C@@H]3O)C=C2[C@H]2C[C@@H](O)[C@H]3[C@@H](OCCO)CC[C@H](O)C[C@@](CCO)(CCC4=CC=CC=C4)C#C[C@H]3C=C12 |