formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C36H40N2O6 | COC1=CC2=C(C=C1OC)[C@H](CC1=CC=C(O)C(C3=CC(C[C@H]4NCCC5=CC(OC)=C(OC)C=C54)=CC=C3O)=C1)NCC2 |
C31H20O9 | COC1=CC(C2=COC3=CC(O)=C(C4=CC(C5=COC6=CC(O)=CC=C6C5=O)=CC=C4O)C=C3C2=O)=CC=C1O |
C12H23NO9 | OC[C@H]1O[C@@H](OC[C@H]2NC[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C12H16N2O9S | NC1=CC(S(N)(=O)=O)=CC=C1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
C10H21NO | CC(C)CCC[C@H](C)C/C=N/O |
C34H48O7 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](OC(=O)C6=CC=CC=C6)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C20H28O13 | COC1=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)=CC(O)=C1C(C)=O |
C28H32O15 | COC1=CC(O)=C2C(=O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=C(C3=CC=C(O)C=C3)OC2=C1 |
C28H36N2O2 | CCCCCCOC1=CC=CC=C1/C=C/[C@]12NC(=O)CCN1C1=CC=C(C)C=C1C2(C)C |
C18H36N6O6 | CNC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@H](N(C)C(=O)CNC(N)=O)[C@@H](OC)C[C@@H]2N)O1 |
C26H26O6 | C=C1CC[C@](C)(C2=CC3=CC(OC)=C(OC)C=C3O2)C2=C1OC1=CC(OC)=C(OC)C=C21 |
C19H24O5 | OC1=CC=C(CC[C@H](O)C[C@H](O)CCC2=CC=C(O)C(O)=C2)C=C1 |
C24H31N3O5 | CCOC(=O)C1=CC=CC(NC(=O)N2CC[C@@H](CC(=O)NCC3=CC=CO3)[C@@H](CC)C2)=C1 |
C45H88O5 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCCCC |
C19H16O5 | CC1=CC(=O)C2=C(O)C=C(CC(=O)C3=CC=C(O)C=C3)C=C2OC1 |
C10H12O2 | CCC1=CC=C(OC(C)=O)C=C1 |
C35H50O10 | CC(C)[C@@]1([C@@H]2C[C@H]([C@H]3C(=O)C[C@H]4C5=CC[C@H]6C[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]6(C)C5=CC[C@]34C)C(=O)O2)O[C@H]1C |
C61H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C25H38O8 | COC1(OC)CC[C@@]2(C)[C@H](C[C@H](O)[C@@H]3[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C4=CC(=O)OC4)[C@@H](O)C[C@]32O)C1 |
C15H14N2O4 | COC(=O)C1=CC2=C3C=CCC=C3N=C2C([C@@H](O)CO)=N1 |
C15H20O3 | C=C(C)C(=O)CC/C(C)=C/[C@H]1C(=O)C(C)=C[C@@H]1O |
C42H68O14 | C[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3[C@H](O)C[C@]4(C)[C@H]5CC=C6[C@@H]7[C@@H](O)C(C)(C)CC[C@@]7(C(=O)O)CC[C@]6(C)[C@@]5(C)CC[C@H]4C3(C)C)O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C20H30O5 | C[C@@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4C[C@H](O)[C@]3(CC(=O)O1)C2 |
C36H36O19 | COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@H](OC3=C(O)C=C(O)C4=C3OC(C3=CC=C(O)C(O)=C3)=CC4=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=CC=C1O |
C15H22N4O3 | O=C(NC1=CN([C@H]2C[C@@H](CO)N(C3COC3)C2)N=C1)C1CC1 |
C21H24N2O2 | CC(C)CNC(=O)[C@H](CC1=CC=CC=C1)N1CC2=CC=CC=C2C1=O |
C68H132O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C23H34N2O2 | CC(C)OC1=CC=C([C@H]2N3C[C@]4(C(C)C)C[N@@]2C[C@](C(C)C)(C3)C4=O)C=C1 |
C16H16ClNO3 | COC1=CC=C(CNC(=O)C2=CC(Cl)=CC=C2OC)C=C1 |
C63H122O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C39H62O13 | CC1CCC2(OC1)OC1CC3C4CC=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C |
C17H16O2 | C=C(CC1=CC=C(O)C=C1)C(=C)C1=CC=C(O)C=C1 |
C21H38O2 | C=C1CC[C@@H]2[C@](C)(COC)CCC[C@@]2(C)[C@@H]1CC[C@@H](C)CCO |
C9H11NO | CC(=O)C1=CC=C2CCCN21 |
C47H74O17 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C33H46N4O6 | COC1=CC2=C(C3=CC=C(N[C@@H](C)C(=O)NC4CC(C)(C)NC(C)(C)C4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C83H148O17P2 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC |
C30H29NO2 | CC[C@H](C)C1=CC=C2C(=C1)[C@@H]1C3=CC=CC=C3[C@@H]2[C@@H]2C(=O)N(C3=CC=C(C)C=C3C)C(=O)[C@H]12 |
C4H11N | CNC(C)C |
C33H48O9 | CC(=O)O[C@@H]1[C@H]2[C@H](C)[C@H](O)CC[C@]2(C)[C@@H]2C(=O)C[C@H]3/C(=C(\CCC=C(C)C)C(=O)O)[C@@H](OC(C)=O)C[C@]3(C)[C@@]2(C)[C@H]1O |
C27H30O14 | COC1=CC=C(C2=CC(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1 |
C21H24N4O4 | O=C(CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3=CC=CO3)CN12)NC1=CC=CC=C1 |
C12H22O11 | OC[C@H]1O[C@@](CO)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
C34H38N2O6 | O=C(/C=C/[C@H]1[C@H](C2=CC=C3OCOC3=C2)[C@@H](/C=C/C(=O)N2CCCCC2)[C@@H]1C1=CC=C2OCOC2=C1)N1CCCCC1 |
C65H122O6 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC |
C21H34O3 | COC(=O)/C=C(\C)CC/C=C(\C)CC/C=C(\C)[C@@H](O)CC=C(C)C |
C27H44O8S2.2Na | CC(C)C/C=C/[C@@H](COS(=O)(=O)[O-])[C@H]1CCC2C3CC=C4C[C@H](OS(=O)(=O)[O-])CC[C@]4(C)C3CC[C@@]21C.[Na+].[Na+] |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C37H60N4O16 | CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](C[C@@H](O)[C@@H]3O[C@H](N4C=CC(=O)NC4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCC(C)C)O[C@H](CO)[C@H](O)[C@H]1O |
C59H104O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C22H24N2O | CC1(C)CC2=NC3=CC=CC=C3C(NCC3=CC=CC=C3)=C2[C@@H](O)C1 |
C21H22O11 | C[C@@H]1O[C@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@H]2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O |
C77H84N2O12 | COC1=C2C=C[C@H](C3=CNC4=CC5=C6C(=C34)C[C@]3(C[C@H]4C[C@H]7CCC[C@@]7(O)C[C@]64CC5)CC4(CCCC4)CC34CCCC4)OC[C@H]3O[C@@H]4OC2=C2C(O)=C(C(=O)CN5CC6=C(C=CC=C6C5=O)CC#CO[C@@H]([C@@H]3O)[C@]4(O)CO)C3=C4C(=C[C@@H]5CCC[C@@H]35)CCC1=C42 |
C49H74N10O12 | C=C1/C(O)=N/[C@H](C)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](C(=O)O)C/C(O)=N/[C@@H](CCCNC(=N)N)/C(O)=N/[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)/C(O)=N/[C@@H](C(=O)OC)CCC(=O)N1C |
C11H16N2O6 | CN1C=C([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)C(=O)N(C)C1=O |
C20H32O4 | C/C(=C\CCC1=CC(=O)OC1)CC/C=C(\C)CC[C@@H](O)C(C)(C)O |
C19H20O7 | C[C@@]12C[C@@H](C3=COC=C3)OC(=O)[C@@H]1CC(=O)[C@@]1(O)[C@H]3C[C@@H](C[C@@H]21)OC3=O |
C15H15N2O3 | CC1=CC=[N+](CC(=O)C2=CC=C([N+](=O)[O-])C=C2)C(C)=C1 |
C17H21NO3 | CC(C)OC(=O)C(=O)CC1=NC(C)(C)CC2=CC=CC=C12 |
C22H32O4 | C/C(=C\CC[C@]1(C)CCC2=CC(O)=CC(C)=C2O1)CCCC(C)C(=O)O |
C30H42N2O7 | CCN1C[C@]2(OC(=O)C3=CC=CC=C3N)CC[C@H](OC)[C@]34C1[C@H](CC23)[C@@]1(O)C[C@H](OC)[C@H]2CC4[C@]1(O)[C@H]2OC |
C33H51NO4 | CC[C@]12C[C@H]3[C@@H]4CC=C5C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1C(C)=C(CC[C@@H](C)CNC(C)=O)O2 |
C48H86NO8P | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC |
C21H20O11 | O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(C2=CC=CC=C2O)OC2=CC(O)=CC(O)=C12 |
C27H28O16 | C[C@@](O)(CC(=O)O)CC(=O)OC[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O)[C@@H](O)[C@@H]1O |
C28H27NO4 | COC1=CC=C(CN2COC3=C(C=C4C(C)=C(CC5=CC=CC=C5)C(=O)OC4=C3C)C2)C=C1 |
C20H19BrO4 | CC1=C(C(=O)OC(C)C)C2=CC(OCC3=CC=CC=C3Br)=CC=C2O1 |
C31H36O11 | CC(=O)O[C@H]1C[C@@]23C(=C1C)[C@@](O)(C(=O)OC2(C)C)[C@@]1(C)[C@H]([C@@H]3OC(=O)C2=CC=CC=C2)[C@]2(OC(C)=O)CO[C@@H]2C[C@@H]1O |
C24H24N2O5 | CC1(C)CCC2=C(C=C(OCC(=O)NC3=CC=CC=N3)C3=C2OC(=O)C2=C3CCC2)O1 |
C16H17NO4 | COC1=CC=CC([C@@H]2CC(=O)NC3=C2C(=O)OC3(C)C)=C1 |
C26H27NO10 | CCOC(=O)C1=CC=C(C2=COC3=CC(OC(=O)[C@@H]4CCCN4C(=O)OC(C)(C)C)=CC(O)=C3C2=O)O1 |
C13H24INO3 | O=C(O)CCCCCCCCCCNC(=O)CI |
C17H26O3 | CC(=O)OCC1=CC(=O)[C@H]([C@H](C)CCC=C(C)C)CC1 |
C45H86O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C20H31BrO2 | C=C(CC1[C@@H](C(=C)C)CC[C@]2(C)O[C@H]12)[C@@H]1CC[C@](C)(O)[C@H](Br)C1 |
C27H31NO6S.Na | CNC1=CC=CC=C1COC1=CC=C(CC[C@H](C/C=C/[C@@H](O)C2=CC=C(O)C=C2)S(=O)(=O)[O-])C=C1.[Na+] |
C35H44N2O11 | COC(=O)C(CC1=CC=C(O)C([N+](=O)[O-])=C1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C |
C61H96O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC |
C48H68N2O15 | CC[C@@]1(O[C@@H]2C[C@@H](N(C)C)[C@@H](O)[C@@H](C)O2)CC2=C(O)C3=C(C(=O)C4=CC=CC(O)=C4C3=O)C(O)=C2[C@H](O[C@@H]2C[C@@H](N(C)C)[C@@H](O[C@H]3CC[C@H](O[C@H]4CC[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)O2)C1 |
C67H92N4O9 | CC[C@@H]1CC[C@H]2[C@H](C1)[C@H]1/C=C/C(=O)[C@]3(CC4=CC=C(O)C(OC)=C4)CCC[C@@H]3CC#C/N=C(/NC)NC3=CC(=CC4=C3OC#C[C@@]35CCCC[C@H]3CC[C@@]3(C[C@H](O)OCCCO)C[C@](CNC)(C[C@H]35)O4)[C@]13CCC[C@@H]3[C@H]2CCCO |
C53H60N2O12S2 | O=C[C@@H]1CCC[C@]12C[C@@H]1CCC3=CN=C4C=C3[C@@]1(C2)[C@@H]1CC[C@]2(CO)O[C@@H](OC3=CC=CC5=C3C(=O)C3(C(O)=CC(CC6=CC=CC(CO)=C6)=C[C@@H]3C5=O)[C@H](CCCO)SSCN4)[C@H](O)[C@@]1(O)[C@@H]2O |
C46H61N3O8 | C/C(C(=O)O)=C(/O)[C@@H](O)[C@@H](CN=C(N)N)[C@@H](C)[C@H]1C[C@@]2(O)C=C[C@]3(O)C4=C(C(=O)C[C@@]1(C1CCCC1)[C@]42C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1[C@@H]3/C=C/C1=CC=CC=C1 |
C15H18O6 | CC(=O)OCCCC1=CC=C(OC(C)=O)C(OC(C)=O)=C1 |
C18H27ClN2O5S | CC1CCN([C@@H]2[C@H](O)[C@H](CO)O[C@@H]2CNS(=O)(=O)C2=CC=C(Cl)C=C2)CC1 |
C21H30N4O4S2 | CSC1=CC=C(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)NCCN4CCOCC4)[C@@H]32)C=C1 |
C61H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC |
C17H28N2O3 | COC(=O)C1(C2CC[C@@]3(C)CCC[C@](C)(O)[C@@H]3C2)CCN=N1 |
C31H44N6O7 | CC1C[C@@H](C(=O)N[C@H](CO)CCCN=C(N)N)N(C(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)C(O)CCC2=CC=C(O)C=C2)C1 |
C45H72O17 | CC1CC[C@@]2(OC1)OC1CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[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)CC[C@]5(C)C4CC[C@]3(C)C1[C@@H]2C |
C24H23N3O7S | CC(=O)C1=CC=CC(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NS(=O)(=O)C2=CC=CC3=CC=CN=C23)=C1 |
C22H22N4O3 | COC1=CC2=C(C=C1OC)CN(C(=O)C1=CC=CC(NC3=NC=CC=N3)=C1)CC2 |
C28H35NO6 | C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](CC4=CC=CC=C4)NC(=O)[C@]32[C@H](O)[C@@H]2O[C@H]2[C@@](C)(O)C1=O |
C20H32O3 | C=C(C)[C@H]1CC[C@]23CC[C@@H](C[C@H]2[C@@]1(C)CCC(=O)O)[C@@](C)(O)C3 |
C24H38O8 | CCCCCC[C@H](O)/C=C/C(=O)O[C@@H]1[C@@H](C)[C@@H]2OC(=O)[C@H](C)[C@H](OC(C)=O)[C@@]2(C)O[C@H]1C |
C40H50O23 | COC1=CC(C=CC(=O)O[C@H]2[C@H](O)[C@@H](COC(=O)C=CC3=CC=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(OC)=C3)O[C@@]2(CO)O[C@H]2O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O |
C21H21BrN2O4 | COC1=CC2=C(C=C1OC)[C@H](C)N(CN1C(=O)C(=O)C3=CC(Br)=CC=C31)CC2 |
C17H23N3O6S | COC1=CC(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@H]3OCC(N)=O)=CC(OC)=C1 |
C51H52O26 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC4=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)C=CC5=CC=C(O)C=C5)C=C(O)C=C4[O+]=C3C3=CC(O)=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1OC(=O)C=CC1=CC=C(O)C(O)=C1 |
C19H19NO5 | COC1=CC=C(C2=CC(=O)C3=C(OC)C(OC)=CC=C3N2)C=C1OC |
C32H31N3O5 | COC1=CC=C(C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)NC4=C(C)C=C(C)C=C43)[C@@]23C(=O)NC2=CC=CC=C23)C(OC)=C1 |
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