formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C20H32O5 | C[C@H]1C(=O)[C@]23[C@H](O)C[C@H]4C(C)(C)CC[C@@H](O)[C@@]4(C)[C@H]2[C@@H](O)C[C@H]1[C@H]3O |
C25H29NO8 | COC(=O)C1=CC=C(O)C(NC(=O)CC[C@]2(C)C(=O)C=C[C@@]34C[C@]5(C)O[C@@H](CC5[C@H]3O)[C@H]42)=C1O |
C22H24N2 | C1=CC=C(C2=CC(CCC3CCNCC3)=C3C=CC=CC3=N2)C=C1 |
C33H40O21 | CC1O[C@@H](OCC2O[C@@H](OC3=C(C4=CC(O)=C(O)C(O)=C4)OC4=C/C(=[O+]/[C@@H]5OC(CO)[C@@H](O)[C@H](O)C5O)C=C(O)C4=C3)C(O)C(O)[C@@H]2O)C(O)[C@@H](O)[C@H]1O |
C8H15NO5 | CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O |
C27H44N7O19P3S | CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC(=O)O |
C21H16N2O3 | CC1=CC=C2OC(C3=CC(NC(=O)C4=CC=CC=C4)=CC=C3O)=NC2=C1 |
C19H32O3 | C=C[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H](O)[C@]3(C)O)C1 |
C23H19NO7 | COC1=C(O)C(CC2=CN=C[C-]2CC=O)=C2[O+]=C(C3=CC=C(O)C=C3)CC(=O)C2=C1O |
C22H20O12 | COC1=CC=C(C2=CC(=O)C3=C(O)C=C(OC4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)C=C1O |
C27H35N2O3 | CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CN1C(COC2=CC=CC=C2)=[N+](C)C2=CC=CC=C21 |
C21H21NO6 | CC1=COC2=CC3=C(C=C12)C(C)=C(CC(=O)N1CCC(C(=O)O)CC1)C(=O)O3 |
C15H28 | CC1CC[C@H]2C(C)CCCC(C)(C)[C@H]2C1 |
C14H16O4S | CC1=CC(=O)[C@@H]2CC(C)=C3[C@H](CCS3(=O)=O)[C@@H]2C1=O |
C21H22N2O2 | C[C@]12CN3C[C@](C4=CC=CC=C4)(CN(C1)[C@@H]3C1=CC=C(O)C=C1)C2=O |
C19H24O6 | CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@H]2C |
C21H28O2 | C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C |
C41H53N3O6S2 | CC[C@@H]1C#C[C@@H]2C=C[C@@H](C3=CC=C(O)C(O[C@@H]4C[C@H](CC5=CCC=N5)C5=CC=NC(N)=C5CSSC[C@H](CO)[C@H]4O)=C3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1 |
C59H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC |
C28H48N2O8 | CCCCCC/C=C\C[C@@H]1C/C(O)=N/[C@@H](CO)C(=O)O[C@H](CCCCCCC)C/C(O)=N/[C@@H](CO)C(=O)O1 |
C49H90O10 | CCCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC/C=C/CCCCCCCC |
C20H34O3 | CC1=CCC[C@@H]2[C@@](C)(CC[C@@](C)(O)CC(=O)O)[C@H](C)CC[C@@]12C |
C49H94O6 | CCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C21H25N3 | CC1=CC=C2C(=C1)C1=C(CCN(C)C1)N2CCC1=CC=C(C)N=C1 |
C20H20N2O4 | COC1=CC(OC)=CC(C(=O)N2CC[C@@]3(C2)C(=O)NC2=CC=CC=C23)=C1 |
C25H26O6 | CC(C)=CCC[C@]1(C)C=CC2=C(C=CC([C@@H]3CC(=O)C4=C(O)C=C(O)C=C4O3)=C2O)O1 |
C32H32N6O7S4 | CC(C)[C@]12SSSS[C@@]3(C(=O)N1C)[C@@H]1O[C@]45C(=O)N(C)[C@@H](CO)C(=O)N4C4NC6=CC=CC=C6[C@]4([C@H]5O)[C@@]14C1=CC=CC=C1N[C@H]4N3C2=O |
C45H71N11O15 | CCCCCCCCCCC1CC(=O)N[C@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CO)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1 |
C13H12O5 | CC1=CC(=O)OC2=C(C)C(OCC(=O)O)=CC=C12 |
C62H82O7S2 | C[C@@]12CC[C@@H](O)C34[C@H](O)CC[C@@](C)([C@H]5CCC6(CCCC6)C5)[C@@H]3[C@H]3C[C@](C)(C#CC[C@]5(C[C@@H](CC6=CC=CC=C6)CC[C@H]5[C@@H](CC1)SSC[C@H](CC1=CC=CC=C1)C2)C(=O)O3)[C@]4(O)CCC1=CC(=O)OC1 |
C20H18O11 | OC1=CC(O)=C2C=C(O[C@@H]3O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1 |
C20H32O5 | CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@H]1C |
C7H13BrO2 | CCCC[C@H](Br)C(=O)OC |
C39H57N3O3S2 | CC(C)CC1=CC=CC([C@H]2CC[C@H]3SSCC[C@@]4(C)C5CC6=C(CCC[C@]37N=C(N)NC[C@H]27)C(=O)C[C@]64[C@H](CCCO)[C@@H](CO)C5)=C1 |
C31H42N2O9 | C[C@H]1[C@H](OC(=O)CCC(=O)N2CCN(CC3=CC4=C(C=C3)OCO4)CC2)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 |
C26H37N3O7 | C[C@H](O)[C@@H](NC(=O)C1(C2=CC=CC=C2)CCN(C(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)CC1)C(=O)O |
C41H59Cl2N5O9 | CN[C@@H](CCCCCCC(Cl)Cl)[C@H](O)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N(C)[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)O |
C34H44O23 | COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]2/C(=C/O[C@@H](O)[C@@]3(O)[C@@H]4[C@H](O[C@H]5O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]5O)OC=C(C(=O)OC)[C@H]4[C@@H]4O[C@@H]43)[C@H]3O[C@H]3[C@H]12 |
C21H34O3 | CC(=O)[C@H]1CC[C@]2(O)[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C65H112O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C35H49N5O8S | COC1=CC2=C(C3=CC=C(NCCCC(=O)N4CCCN(S(=O)(=O)N5CCCCC5)CC4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C12H14O4 | C[C@]1(O)C2=CC=CC(O)=C2C(=O)C[C@@H]1CO |
C20H28N2O | C[C@@H]1CC[C@@H](C(C)(C)NCCC2=CNC3=CC=CC=C23)CC1=O |
C35H56O7 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@@H](C=C[C@@H]4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2C1 |
C31H52N2O | C/C1=C/C[C@H](C(C)(C)NC(=O)NC(C)(C)[C@H]2C/C=C(/C)CC/C=C(/C)CC2)CC/C(C)=C\CC1 |
C24H40O5 | C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@H]1CC[C@H](C)CCOC(=O)CCC(=O)O |
C26H25N3O4 | COC1=CC=CC=C1N1C[C@]23C=C[C@H](O2)[C@H](C(=O)NCCC2=CNC4=CC=CC=C24)[C@H]3C1=O |
C17H16O5 | COC(=O)C1=C2C(=C3C=CC=CC3=C1O)OC(C)(C)[C@H]1O[C@@H]21 |
C27H46N2O2 | C[C@@H]([C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@H]4[C@@]5(C)COCN[C@H]5CC[C@@]45C[C@@]35CC[C@]12C)N(C)C |
C18H24O8 | CCCCO[C@H]1O[C@H](C)[C@@H](O)C(=O)[C@H]1OC(=O)C1=C(C)C=C(O)C=C1O |
C20H32O | C=C1C[C@@]23CC[C@@H]4C(C)(C)CCC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O |
C34H46N2O9 | CCOC(=O)[C@@H](CC1=CC=C(O)C=C1)NC(=O)CO/N=C1/C=C2CC[C@@H]3[C@@H]([C@@H](O)C[C@@]4(C)[C@H]3CC[C@]4(O)C(=O)CO)[C@@]2(C)CC1 |
C41H72O15 | CC[C@H](C)C[C@H](C)/C=C(\C)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO |
C13H22O3 | CC[C@H](C)/C=C/[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H]1C |
C15H18N2O5 | CN(C)C(=O)COC1=C2OCOC2=CC2=C1C(=O)N(C)CC2 |
C18H20O6 | CC(=O)OC1=CC(O)=CC2=C1C(=O)/C=C/CCC[C@H](C)OC(=O)C2 |
C29H48O5 | C=C([C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@H]4C[C@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)(C)C |
C24H25N3O5 | O=C([C@@H]1CC(=O)N(C2=CC=C3OCCOC3=C2)C1)N1C[C@H]2C[C@H](C1)C1=CC=CC(=O)N1C2 |
C12H11NO4 | CC1=CC2=C(C=C1C)C(=O)C(O)=C(C(=O)O)N2 |
C12H16N2O6 | CC(=O)O[C@@H]1C[C@H](N2C=C(C)C(=O)NC2=O)O[C@H]1CO |
C35H30N4O5 | CCOC1=CC=C(NC(=O)C2=CC=CC=C2N2C(=O)[C@@H]3CC4=C(NC5=CC=CC=C45)C(C4=CC=C(OC)C=C4)N3C2=O)C=C1 |
C30H42O6 | CC(C)(/C=C/C[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@@H]5C(C)(C)C(=O)CC[C@]5(C)[C@@H]4CC[C@@]3(C)[C@@H]21)OO |
C15H14O8 | CO[C@]1(C)OCCC2=C1OC1=CC(O)=C(O)C(C(=O)O)=C1C2=O |
C34H41N3O5 | COC1=CC=CC(CN2C(=O)[C@H]3[C@H](C(=O)NC4=CC(C)=CC(C)=C4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)N[C@@H]2CCC[C@H](C)[C@H]2C)=C1 |
C30H42O9 | COC(=O)/C=C/C=C/[C@@H](OCC/C(C)=C/C(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1C[C@@H](O)[C@@]2(C)[C@@]12CO2)[C@@H](C)O |
C21H18ClNO5 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1C1=COC2=CC=C(Cl)C=C2C1=O |
C24H40O5 | C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
C26H21NO6 | CC1=CC(=O)OC2=CC(OC(=O)[C@@H](NC(=O)OCC3=CC=CC=C3)C3=CC=CC=C3)=CC=C12 |
C25H22O8 | CC(=O)OC(OC(=O)C1=CC=CC=C1)[C@@]12C=C[C@@H](C3=CC=C(C=O)C=C31)[C@H](O)[C@H]2OC(C)=O |
C30H40NO4 | COC1=C2OCOC2=CC2=C1[C@@H](CC(=O)C1=CC(C(C)(C)C)=CC3=C1CCC3(C)C)[N+](C)(C)CC2 |
C19H19N3O5S | COC1=CC=CC(N2C(=O)N[C@@H]3CCN(S(=O)(=O)C4=CC=CC=C4)[C@@H]3C2=O)=C1 |
C32H50O3 | CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@@]5(C)C[C@@H]6O[C@]6(C(C)C)[C@H]54)[C@]3(C)CC[C@H]2C1(C)C |
C24H18O6 | CC1=CC(=O)C2=C(C=CC([C@H](C)C3=C(C)C(=O)C4=CC=CC(O)=C4C3=O)=C2O)C1=O |
C25H40O5 | CC(=O)O[C@@H](CO)COC(=O)[C@@H]1C(C)=CC[C@H]2[C@@]1(C)CCC1C(C)(C)CCC[C@@]12C |
C13H22N4O9S | CO[C@@]1(NC(=O)C(C)NC(=O)CCC(N)C(=O)O)C(=O)N(S(=O)(=O)O)C1C |
C23H26N2O7 | COC1=CC=C2C(=C1O)N1C(=O)C[C@@H]3OC[C@H]4O[C@]45CN(C)CC[C@@]24C(=O)C[C@]5(O)[C@@H]3[C@H]14 |
C21H34O4 | C[C@@H](O)[C@@]1(O)CC[C@@H]2[C@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C |
C11H13NO | CC(=O)N1C2=CC=CC=C2C[C@@H]1C |
C19H36O2 | CCC(=O)[C@@H](C)[C@@H](O)/C(C)=C/[C@H](C)C[C@H](C)C[C@H](C)CC |
C21H30N4O5 | CC[C@@H](C)[C@H](NC(=O)N1CC(=O)NC2=CC=CC=C21)C(=O)N[C@H](C(=O)O)[C@@H](C)CC |
C24H34O5 | CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]2CC3=C(C=CO3)[C@H](C)[C@H]12 |
C24H33NO3S | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@@]2(C)[C@H]3C[C@@H](N=C=S)[C@@H]2C(C)=O)C1 |
C22H18O12 | O=C(/C=C\C1=CC=C(O)C(O)=C1)O[C@H](C(=O)O)[C@H](OC(=O)/C=C\C1=CC=C(O)C(O)=C1)C(=O)O |
C57H72N4O7 | CCNC[C@H]1C[C@H]2[C@H](CN[C@@H]3CC(=O)CC[C@H]23)C[C@@H]1[C@H]1CC[C@@]2(C#C[C@H](C[C@H](O)[C@H](O)C[C@H](C3=CC=C4C=CC=CC4=C3)C3=CC(N)=NC=C3CC)C3=CC(O)=C(OC)C=C3CCC2=O)[C@H](O)C1 |
C42H32O9 | OC1=CC=C([C@@H]2C3=C(O)C=C(O)C=C3[C@@H]3C4=C(C=C(O)C5=C4[C@@H]2[C@@H](C2=CC=C(O)C=C2)[C@@H]5C2=CC(O)=CC(O)=C2)O[C@H]3C2=CC=C(O)C=C2)C=C1 |
C58H70N10O12 | CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC1=O |
C20H30O4 | C=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](OC(=O)/C(C)=C\C)[C@@H]1O |
C15H24O | C=C(C)[C@@H]1CC[C@H](C)[C@@]23CC[C@H](C)[C@@]2(C1)O3 |
C57H94O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
C73H89N3O8S2 | 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](C#C[C@]4(C[C@H](O)CC[C@@H]3O)C[C@@H](C3=CC=CC=C3)[C@@H]3CC5=CC=CC=C5C[C@@H]5[C@H](C=C[C@H]6CCCC[C@H]56)[C@@H]3[C@@H]4CO)C=C12 |
C27H38N2O7 | C=CCNC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@@H](O)[C@H]2CC(=O)NCC2=CC=C3OCOC3=C2)[C@]1(C)CO |
C59H96O27 | C[C@@H]1O[C@H](O[C@@H]2[C@@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@@]6(C(=O)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@]45C)[C@]3(C)CO)OC[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C10H10N2O7 | COC(=O)CCC1=CC([N+](=O)[O-])=C(O)C([N+](=O)[O-])=C1 |
C10H16O | CC(C)[C@@]12CC(=O)[C@H](C)[C@@H]1C2 |
C20H21N7O | CN1C=C(CN2CCC[C@H]2C2=NC(C3=CN=CN=C3N)=NO2)C2=CC=CC=C21 |
C38H50BrN7O10 | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)/C=C/C=C/C=C/C=C/C2=CC=C(O)C(Br)=C2)[C@@H](C)OC1=O |
C13H10OS | CC#CC#CC1=CC=C(C#CCCO)S1 |
C13H12N2O3S | COC1=CC=C(NSC2=CC=CC=C2[N+](=O)[O-])C=C1 |
C41H56O14 | C[C@H]1C[C@]23OC(=O)C(=C2O)OC(=O)[C@@]2(C)[C@H](C=C[C@H]4[C@H](O[C@H]5C[C@@H](O)[C@H](O[C@H]6C[C@@H](O)[C@H](O)[C@@H](C)O6)[C@@H](C)O5)CCC[C@@H]42)CCCC/C=C\[C@H]3C=C1C(=O)O |
C27H28O15 | O=C1C(O)=C(C2=CC=C3OCOC3=C2)OC2=CC=C(O[C@@H]3O[C@H](CO[C@@H]4OC[C@@](O)(CO)[C@@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C=C12 |
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