formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C34H56O7 | CCO[C@@H]1O[C@@H]([C@H](O)C(C)(C)O)C[C@H]1[C@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]21C |
C17H18N4O3 | CCC=C1N=C(O)[C@H](CCC(N)=O)N2C1=NC1=CC=CC=C1C2=O |
C13H18O2 | CC(C)CC(=O)[C@@H](O)CC1=CC=CC=C1 |
C18H16O7 | COC1=CC(C2=CC(=O)C3=C(O)C=C(O)C=C3O2)=CC(OC)=C1OC |
C27H32O6 | COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=COC=C4)C[C@H]3O[C@@H]2[C@@H]2OC[C@@]3(C)C=CC(=O)[C@@]1(C)[C@H]23 |
C22H30O4 | CCCCCC1=CC(O)=C2C(=C1C(=O)O)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21 |
C67H86O7 | CCC[C@@H]1[C@@]23CC[C@@]45C#CC[C@H](CCC6CCCC6)CC[C@@]67[C@@H]8[C@H]([C@H]9C[C@@]6%10C[C@@]4(CC4=CC=C6C=CC=C9C6=C4%10)[C@]2(CO)[C@@H](O)C[C@]1(O)O[C@H]3CC1=CC=C(CCOC)C=C1)[C@](C)(C(=O)O)CC[C@]8(C)CC[C@]57C |
C16H6O8 | O=C1OC2=C3OCOC3=CC3=C2C2=C(OC3=O)C3=C(C=C12)OCO3 |
C16H20N4O | C1=CC(C2=CNC([C@@H]3COCCN3C3CCC3)=N2)=CC=N1 |
C24H28N4O3 | CC(=O)N1CCC(N2C[C@@H]3C[C@H]2C(=O)N(CC2=CC=CN=C2)C2=CC=CC=C2O3)CC1 |
C10H13N | CC1(C)CNC2=CC=CC=C21 |
C47H38O20 | O=C(O)C[C@H]1C2=C(O)C=C(O)C([C@H]3C4=C(O)C=C5O[C@]6(C7=CC=C(O)C(O)=C7)OC7=CC(O)=CC(O)=C7[C@H](C5=C4O[C@H](C4=CC=C(O)C(O)=C4)[C@@H]3O)[C@H]6O)=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@@H]1O |
C46H73N3O8 | CCCCCC[C@@H]1CO[C@@H]([C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)C4=C(NC[C@H](C)O)C(=O)[C@@H]5C[C@@H](O)[C@@H](O)C[C@]5(CCC5=CC=C(N)N=C5)[C@H]4CC[C@]23C2CCCC2)[C@H]1C |
C52H100O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)CC |
C29H60O2 | CCCCCCCC[C@H](O)CCCCCCCCCCCCCC[C@H](O)CCCCC |
C22H36O4 | C=C[C@]1(C)O[C@@]2(C)CCC3C(C)(C)[C@H](OC(C)=O)CC[C@@]3(C)C2C[C@H]1O |
C24H40O6 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C |
C22H22O8 | COC1=CC=C([C@@H]2C3=CC4=C(OCO4)C(OC)=C3[C@H](O)[C@H]3COC(=O)[C@H]23)C=C1OC |
C45H86O6 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C32H29N5O7 | COC1=CC=CC(C2C3=C(C[C@H]4C(=O)N(C5=CC=CC=C5C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(=O)N24)C2=CC=CC=C2N3)=C1 |
C37H48N2O9 | COC1=CC(C(CC(=O)NC2CN3CCC2CC3)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)=CC(OC)=C1OC |
C15H20BrClO2 | C#C/C=C\C[C@@H](Cl)[C@@H]1C[C@@H]2O[C@@H]2[C@@H](CBr)[C@@H](CC)O1 |
C29H33NO8 | CCC1=CC(OC)=C2C(=C1)C(=O)OC1=C2C=C(OC)C2=C(O)C=CC([C@H]3O[C@@H](C)[C@H](O)[C@@H](N(C)C)[C@@H]3O)=C21 |
C28H37ClO7 | CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=C[C@]4(C)C3(Cl)C(O)C[C@@]21C |
C28H38O13 | COC1=CC([C@@H]2C3=C(OC)C(O)=C(OC)C=C3C[C@H](CO)[C@H]2CO[C@H]2OC(CO)[C@H](O)[C@@H](O)C2O)=CC(OC)=C1O |
C24H18O5 | COC1=CC=C(C(=O)COC2=CC=C3C(C4=CC=CC=C4)=CC(=O)OC3=C2)C=C1 |
C21H34N2O3 | CCN1CCN(CC2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)C45OC5[C@H]23)CC1 |
C26H40O3 | CC(=O)[C@@]12CCCCC1CC1[C@@H]3C[C@H](C)[C@@]4(O)CC(=O)CC[C@]4(C)C3CC[C@@]12C |
C12H9ClO4 | CCOC(=O)C1=CC2=CC(Cl)=CC=C2OC1=O |
C26H17BrO9 | COC(=O)CC1=C(C2=CC=C(Br)C=C2)OC2=CC(O)=C3C(=O)C(O)=C(C4=CC=C(O)C(O)=C4)OC3=C12 |
C47H90O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCC(C)C |
C30H52O3 | CC(C)=CCCC(C)(O)C1CC[C@]2(C)C1C(O)CC1[C@@]3(C)CC[C@@H](O)C(C)(C)C3CC[C@]12C |
C21H39NO16 | NCCCO[C@H]1O[C@@H]([C@H](CO)O[C@@H]2O[C@@H]([C@H](CO)O[C@@H]3O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
C27H31N5O4S | O=C(NC1=CC=C2[C@@H]3C[C@@H](CN(S(=O)(=O)C4=CC=CC5=CC=CN=C45)C3)CN2C1=O)NC1CCCCC1 |
C26H32ClN3O4 | CC[C@H](C)N1C(=O)[C@H]2[C@H](C(=O)NC3=CC=CC(Cl)=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 |
C35H68O5 | CCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
C12H18O5 | CCC[C@@H](O)[C@H](O)C1=C(C)C(OC)=CC(=O)O1 |
C61H112O6 | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC |
C20H32O3 | C=C[C@]1(C)C=C2C[C@@H](O)[C@H]3C(C)(C)[C@H](O)C[C@H](O)[C@]3(C)[C@H]2CC1 |
C17H27ClO2 | CC(C)=CCCC1=CC[C@H]([C@@H]2OC[C@H](CCl)O2)[C@H](C)C1 |
C19H18N2O5 | CCCC(=O)OCC1=CC=C2OC3=CC(=O)C(NC(C)=O)=CC3=NC2=C1 |
C19H24O7 | C=C1C(=O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@@H](C)[C@H](O)[C@@H](OC(=O)C(C)C)[C@H]12 |
C16H22O11 | C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)O |
C12H22 | C=CCCCCCCCCC=C |
C28H46O | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C)C(C)C |
C20H30O3 | C[C@H]1C=CC(=O)[C@]2(C)CC[C@H]3[C@H]4[C@](C)(C[C@H](O)[C@]4(C)CO)C[C@]132 |
C61H118O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC |
C16H23N5O5 | CC(C)=CCNC1=NC=NC2=C1N([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C=N2 |
C17H19NO3 | COC1=CC=CC(OC)=C1[C@@H]1NCCC2=CC(O)=CC=C21 |
C23H23NO4 | CCOC1=CC=C(N2COC3=CC=C4C5=C(CCCC5)C(=O)OC4=C3C2)C=C1 |
C14H19NO8 | N#C/C=C1\C=C[C@@H](O)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C16H14O4 | COC1=CC=C2C(=C1)O[C@@H]1C3=CC=C(O)C=C3OC[C@@H]21 |
C9H8O5 | O=C(O)COC1=CC=C(C(=O)O)C=C1 |
C22H23N3O3 | COC1=CC2=C(C=C1OC)N(C)C(C(=O)NCCN1C=CC3=CC=CC=C31)=C2 |
C30H37NO4 | CC(C)C1=CC23CCC4[C@](C)(CCC[C@@]4(C)C(=O)O)C2CC1[C@H]1C(=O)N(C2=CC=CC=C2)C(=O)[C@H]13 |
C22H28O9 | C=C1C(=O)O[C@@H]2[C@@]3(C)CC/C=C(/C)[C@@H](OC(C)=O)[C@@H](OC(=O)[C@@]4(C)O[C@@H]4C)[C@@]12O[C@@H]3O |
C98H173N5O48 | CCCCCCCCCCCCCCCCCCCCCC(=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]3O[C@H](CO)[C@H](O)[C@H](O[C@]4(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@@H](CO)O[C@@H]5O[C@H](CO)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H](O[C@]6(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O6)[C@H]5O)O4)[C@H]3NC(C)=O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCC(C)CC |
C42H72O14 | CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O[C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)C[C@]12C |
C22H33N3O3 | CC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)/C(=N/NC(N)=O)CC[C@H]32)C1 |
C19H19N5O4 | O=C(NCC1=NOC([C@@H]2CCC(=O)N2CCC2=CC=CC=C2)=N1)C1=CC=NO1 |
C7H5NO3 | O=CC1=CC=C([N+](=O)[O-])C=C1 |
C25H38O4 | CC1=CC(=O)[C@H]2/C(C=O)=C\C[C@@H]3[C@](C)(CC[C@]3(O)[C@@H](C)CCCC(C)(C)O)C[C@H]12 |
C8H6Br4 | BrC(Br)C1=CC=C(C(Br)Br)C=C1 |
C15H20O2 | CC(C)=CC(=O)C[C@H](C)C1=CC=C(C)C=C1O |
C27H41NO | C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C=CCC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C33H40O20 | C[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[C@@H]5O[C@H](C)[C@H](O)[C@@H](O)[C@H]5O)=CC(O)=C4C3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C17H29N3O2 | CN(C)[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1CC1=CC=NC(C(C)(C)C)=N1 |
C14H18O9 | COC1=CC(C(=O)OC[C@@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O |
C18H37NO3 | CCCCCCCCCC/C=C\[C@H](O)CC[C@@H](O)[C@H](N)CO |
C24H21NO4 | COC1=CC=C(CCN2COC3=CC=C4C(=C3C2)OC(=O)C2=CC=CC=C24)C=C1 |
C29H31NO6 | COC1=CC2=C(C=C1OC)CN(C(=O)CCC1=C(C)C3=CC4=C(OC(C)=C4C)C(C)=C3OC1=O)CC2 |
C32H56O10 | C[C@@H](CCC[C@@H](C)[C@H]1C[C@@H](O)C2[C@]3(O)C[C@H](O)C4[C@@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O |
C27H26N4O5 | CC1(C)N[C@H]2N(C1=O)C1=CC=CC=C1[C@@]21C[C@@H]2N3C(=NC4=CC=CC=C4C3=O)C(=O)C(C)(C)[C@]2(O)O1 |
C47H72O20 | CO[C@H]1C[C@H](O[C@@H]2CC3=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]4[C@@]3(C)C[C@H]2O)[C@H]56)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@@H](C)O1 |
C48H89NO13 | CCCCCCCCC=CCCCCCCCC(=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]2O)[C@H](O)[C@H]1O)[C@H](O)C=CCCCCCCCCCCCCC |
C10H8N2O2 | N#CC[C@@H]1C(=O)NC2=CC=CC(O)=C21 |
C17H19N3O5 | O=C(O)CCCC(=O)N1CC[C@H]2NC(=O)N(C3=CC=CC=C3)C(=O)[C@H]21 |
C61H107N3O20 | C/C(=C\CCCCCNC(=N)N)C[C@H](C)[C@@H]1OC(=O)[C@H](C)[C@H](O)/C(C)=C/C[C@H](O)[C@@H](C)[C@@H](O)C[C@H](O)[C@H](C)[C@@H](O)CC[C@H](C)[C@@H](O)C[C@@]2(O)O[C@@H](C[C@H](OC(=O)CC(=O)O)C[C@@H](O)C[C@@H](O)C[C@H](O)[C@@H](C)[C@@H](O)/C=C/C=C/[C@H]1C)C[C@@H](O)[C@H]2O |
C21H26O12 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](OC3=CC=C4C=CC(=O)OC4=C3)O[C@@H](CO)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H]1O |
C54H104O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC |
C23H31NO3 | C[C@H]1[C@@H]2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)CC[C@@H]1NC(=O)CC1=CC=CC=C1 |
C38H28Br4O13S | CCC[C@@H](O)CC1=C(Br)C(O)=C2C(=O)C3=C4C(=C(O)C(Br)=C3O)C3=C5C(=C(O)C(Br)=C3O)C(=O)C3=C(O)C(Br)=C(C[C@@H](CCC)OS(=O)(=O)O)C6=C1C2=C4C5=C36 |
C19H24O6S2 | CC1=CC=C(S(=O)(=O)O[C@H](C)C[C@@H](C)OS(=O)(=O)C2=CC=C(C)C=C2)C=C1 |
C9H12 | C=C[C@@H]1C=CCC=CC1 |
C18H31NO3 | CC1C[C@]2(C)CC(C)[C@]1(COC(=O)NC1CCCCC1)CO2 |
C26H34O12 | CC(=O)O[C@H]1/C(C)=C\[C@@H]2OC(=O)[C@@]3(C)O[C@]23[C@@H](OC(C)=O)[C@H]2[C@](C)(O)[C@H](O)C=C[C@]2(C)[C@@H](OC(C)=O)[C@@H]1O |
C44H51N3O12 | CC1=CC(=O)C2=CC3=C(O[C@](C)(CC[C@@H]4CNC(=O)C45CCCCC5)[C@H](OOC[C@@](O)(CC4=CC=C(O)C=C4)[C@@H](O)[C@H](O)[C@H](O)CO)C3)C([N+]3=CC4=CC=NC4=C3)=C2O1 |
C18H18O6 | COC1=CC(O)=C2C(=O)C[C@H](C3=CC=CC(OC)=C3OC)OC2=C1 |
C20H25N3O4 | O=C(C1=CC=C2OCOC2=C1)N1CCN2C(=O)N(C3CCCCC3)C[C@H]2C1 |
C36H55NO3 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](C1=CNC2=CC(CC=C(C)C)=CC=C12)C(C)(C)O |
C29H48O4 | CC(=O)O[C@@H]1C[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C[C@]12O |
C19H22O3 | CCCC1=CC(=O)OC2=CC(C)=C3C(C(C)(C)C)=COC3=C12 |
C10H18O2 | CC(C)[C@H]1C=C[C@@](C)(O)[C@H](O)C1 |
C28H44O6S | CC(C)=CCC[C@@H](C)C1CCC2C3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(CC(=O)O)C3CC[C@@]21C |
C49H94O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCC(C)CC |
C57H110O6 | CC(C)CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C |
C21H26O7 | C=C(C)C(=O)O[C@@H]1CC(CO)=CCCC(COC(C)=O)=C[C@@H]2OC(=O)C(=C)[C@@H]21 |
C25H37N3O4 | C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N3CCOCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1=CC=NC=C1 |
C15H22O4 | C[C@@H]1[C@H]2C[C@](C)(CO)C[C@H]2C2=C(C[C@H]1O)C(=O)OC2 |
C58H106O2 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CC[C@@H](CC)C(C)C)[C@@]4(C)CC[C@@H]32)C1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.