formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C30H48O3 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 |
C18H19NO4 | COC1=C[C@]23CCCN2CCC2=CC4=C(C=C2[C@@H]3C1=O)OCO4 |
C8H17O2P | CCO[P@]1(=O)CCC[C@@H](C)C1 |
C18H18Br4O5 | COC1=CC(CC2=C(OC)C(Br)=C(OC)C(Br)=C2OC)=C(Br)C(Br)=C1OC |
C24H20O10 | C[C@@H]1O[C@H](OC2=CC=C3C=CC(=O)OC3=C2C2=C(O)C=CC3=C2OC(=O)C=C3)[C@@H](O)[C@H](O)[C@H]1O |
C14H18O5 | C/C=C/C=C/C(=O)C[C@H](O)[C@]1(C)OC(=O)C(C)=C1O |
C24H38ClNO5 | CCCCCCC[C@H](C/C=C/CCC(=O)NC/C(=C/Cl)[C@]12O[C@H]1[C@H](O)CCC2=O)OC |
C21H23NO4 | COC1=CC=C(C(=O)N2CCC3=CC4=C(C=C3[C@H]2C)OCCCO4)C=C1 |
C18H18O6 | CCCC1=CC(=O)C2=C(O)C3=C(OC)C=C(O)C=C3C(OC)=C2O1 |
C22H34O4 | C[C@@H]1C=C(CCCCCCCCCCCCC2=C[C@@H](C)OC2=O)C(=O)O1 |
C20H18O8 | C1=CC2=C(C=C1O[C@H]1OC[C@H]3[C@@H](OC4=CC=C5OCOC5=C4)OC[C@@H]13)OCO2 |
C16H22O4 | C[C@@H]1CC[C@@H]2CC3=C(C(=O)O)[C@@](O)(C=O)C[C@@]31C2(C)C |
C30H50O | CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C |
C22H18N2O6 | COC1=CC([C@H]2C(C#N)=C(N)OC3=C2C(=O)OC2=CC=CC=C32)=CC(OC)=C1OC |
C13H15NO5 | COC(=O)[C@@H]1[C@H]2C(=O)N3CCCO[C@@H]3[C@]23C=C[C@H]1O3 |
C20H15NO4 | COC1=CC(OC)=C2C=NC3=C4C=C5OCOC5=CC4=CC=C3C2=C1 |
C24H26N4O3 | COC1=CC=C2C(=C1)NC1(CCN(C(=O)NC3=CC=CC=C3OC)CC1)C1=CC=CN21 |
C29H37NO5 | C=C1[C@@H](O)[C@@H]2/C=C\C[C@@H](C)CCC[C@@H](O)C=CC(=O)O[C@@]23C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]3[C@H]1C |
C18H27NO4 | CC1=C[C@H]([C@H]2CCCN2CCCC[C@@H]2C[C@@H](C)C(=O)O2)OC1=O |
C15H28 | C[C@H]1[C@@H]2CCCC(C)(C)[C@H]2CCC1(C)C |
C10H12O4 | C[C@@](O)(CO)C1=CC=C(C(=O)O)C=C1 |
C22H14N4O4 | COC1=CC=C2NC(=O)C(C3=C4C=NNC4=NC4=C3OC3=CC(O)=CC=C34)=CC2=C1 |
C46H55N3O5 | CCCCC[C@H](C)CCC/C=C/C(=O)CCC1=CC=C(O)C(OCCC2=CC=C(O)C([C@H]3CC(=O)C4C=CN=C4CC#CC4=CC(C(N)N)=CC=C43)=C2)=C1 |
C22H26N2O2 | C/C=C1/CN2CC[C@]34C(=C(OC(C)=O)[C@@]1(C)C[C@]23C)NC1=CC=CC=C14 |
C21H28N7O18P3 | NC(=O)[C@H]1C=[N+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](N4C=NC5=C(N)N=CN=C54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1=O |
C22H14O10 | O=C(O)C1=CC=C(O)C(O)=C1C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C(O)=C1)=CC2=O |
C34H31ClN4O10 | COC1=CC=C(C2=C(CC(=O)NCC3=NOC(C4CCC(=O)N4)=N3)C3=C(C[C@@H](C)[C@]4(OC5=C(Cl)C(OC)=CC(OC)=C5C4=O)C3=O)O2)C=C1 |
C25H26O5 | CC(C)=CCC1=C2OC(C)(C)C=CC2=CC2=C1OC[C@H](C1=CC=C(O)C=C1O)C2=O |
C26H20N2O4 | CCC12C3=CC=CC=C3C(C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC=C3[N+](=O)[O-])C(=O)[C@@H]12 |
C20H19NO5 | COC1=CC2=C(C=C1O)CCN1C2=CC2=CC=C(OC)C(OC)=C2C1=O |
C53H102O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC |
C21H32O5 | COC(=O)[C@@H](CCC=C(C)C)CCC[C@@H](CCCC1=COC=C1)C(=O)O |
C23H28O4 | CC(=O)OCC(=O)C1=CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)C3=CC[C@]12C |
C28H38O6 | CC1=C(C)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(CO)[C@H]4CC[C@]23C)C1 |
C21H22N4O2 | O=C(CCC1=NC2=CC=CC=C2N1)N1C[C@H]2C[C@H](C1)C1=CC=CC(=O)N1C2 |
C24H32O8 | COC1=CC(C)=C(C(=O)O[C@@H]2C[C@]3(C)[C@H]4[C@@H](O)C(C)(C)C[C@@]4(O)C=C(CO)[C@]23O)C(O)=C1 |
C31H36O6 | CC1(C)OC23CC1C[C@H](OC(=O)/C=C/C1=CC=CC=C1)[C@]2(C)[C@@H](OC(=O)C1=CC=CC=C1)CC[C@]3(C)O |
C20H34O | C/C=C(\CO)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12 |
C18H16O5 | COC1=CC(OC)=C2C(=O)C(CC3=CC=CC=C3O)=COC2=C1 |
C14H30O2 | OCCCCCCCCCCCCCCO |
C58H94O26 | 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]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |
C26H34O8 | CCCC(=O)C1=C(O)C(C[C@@]2(C)C(=O)C(C(=O)[C@H](C)CC)=C(O)C(C)=C2O)=C(O)C(C)=C1OC |
C12H15N3O | CN1CCC2=CN(C)C3=C2C1=CC(N)=C3O |
C34H63NO2 | CCCCCCCCCCCCCCCCOC[N+](C)(C)CC1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1 |
C27H18O9 | COC(=O)C1=CC(C2=C(CC(=O)O)C3=C4OC(C5=CC=CC=C5)=CC(=O)C4=C(O)C=C3O2)=CC=C1O |
C26H35NO3 | COC1=CC=C([C@H](CCN(C[C@@H]2CCOC(C)(C)C2)C(C)=O)C2=CC=CC=C2)C=C1 |
C20H18O6 | COC1=CC=C(C2=CC(=O)OC3=C(C)C(O[C@@H](C)C(=O)O)=CC=C23)C=C1 |
C17H19N2 | CC1=CC=CC(CN2C(C)=[N+](C)C3=CC=CC=C32)=C1 |
C74H83N3O10 | OCCCOCNC1=NC2=C3CO[C@@H](CCC[C@@H](CCC4=CC=C(O)C(CC5=CC=CC(O)=C5)=C4)C#CC3=C1)C[C@H](O)[C@@H]1CCC3=C(C1)C(CO)=CC(O)=C3OCC1=CC([C@@]34C5=C6C=CC=C5CC[C@@H]3COC3(CCCCC3)[C@@H]4CC6)=CC3=CN2C=C13 |
C19H20O5 | C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)C[C@H]1C[C@@H](C)C(=O)O1 |
C20H34O | C=C[C@](C)(O)CCC1C(C)=CCC2C(C)(C)CCC[C@]12C |
C14H19NO3 | CCCCCC(=O)NC1=CC=C(C(=O)OC)C=C1 |
C9H11NO5 | N[C@@H](CC1=CC(O)=C(O)C=C1O)C(=O)O |
C4H5NO2 | O=C1C=C[C@@H](O)N1 |
C26H32O14 | O=C(CCC1=CC=C(O)C=C1)C1=C(O)C=C(O)C=C1O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C21H20O11 | O=C1C(C2=CC=C(O)C(O)=C2)=COC2=CC(O[C@@H]3O[C@H](CO)[C@H](O)C(O)[C@H]3O)=CC(O)=C12 |
C17H20O2 | CC1(C)[C@@H]2CC[C@@]1(C)C=C2C(=O)OC1=CC=CC=C1 |
C24H32N4O2 | CC#CCN1C=C2C[C@@H](C(=O)NCCNC(C)=O)N[C@@H](CC(C)C)C3=C2C1=CC=C3 |
C30H32O12 | C[C@@]12C[C@@]3(O)O[C@H](O1)[C@@]1(COC(=O)C4=CC=CC=C4)[C@@H]3CC12O[C@H]1O[C@H](COC(=O)C2=CC=CC=C2)[C@H](O)[C@H](O)[C@H]1O |
C36H56O10 | CC1(C)C[C@H](O)[C@]2(C(=O)O)CC[C@]3(C)C(=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]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C12H17NO2 | COC(=O)[C@H](C)NC1=C(C)C=CC=C1C |
C23H22N8O8 | CN(C)C1=CC=C(C(=NNC2=CC=C([N+](=O)[O-])C=C2[N+](=O)[O-])C2=CC=C(N(C)C)C([N+](=O)[O-])=C2)C=C1[N+](=O)[O-] |
C30H37ClO15 | CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@]2(CO2)[C@@H]2[C@H](OC(C)=O)[C@@]3(O)[C@H](/C=C(CCl)\C=C/[C@H](OC(=O)CO)[C@@]2(C)[C@H]1OC(C)=O)OC(=O)[C@@H]3C |
C34H61N3O9 | CCCCCCCCCCCCC[C@@H](O)[C@H](C)[C@H]1OC(=O)[C@H](COC(C)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1C |
C17H17ClOS | CCSC(=O)[C@@H](C=CC1=CC=CC2=CC=CC=C12)CCl |
C27H28N4O6 | O=C(O)[C@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)N1C(O)=NC2=CC=CC=C2C1=O |
C20H16N2O2 | O=C1[C@@H](OC2=CC=CC=C2)[C@@H](C2=CC=NC=C2)N1C1=CC=CC=C1 |
C23H25NO6S | CCC1=CC(=O)OC2=CC(OC(=O)[C@H](NS(=O)(=O)C3=CC=C(C)C=C3)C(C)C)=CC=C12 |
C13H20O | CC(C)C1=CC(=O)[C@@H]2CC[C@H](C)[C@@H]2C1 |
C30H46O3 | C/C(=C\CC[C@H](C)[C@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O |
C60H94O27 | CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4C(=O)O[C@@H]5CO[C@]6(C)OC=C(CC[C@@H]43)[C@H]56)C2)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]3C[C@@H](OC)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@H](C)O2)[C@@H](C)O1 |
C29H32O16 | CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)C(OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H]2C)[C@H](O)[C@@H](O)[C@@H]1O |
C6H5BCl2O | ClB(Cl)OC1=CC=CC=C1 |
C20H26O4 | C[C@H](CO)C1=CC2=C(C(O)=C1O)[C@]1(C)CCCC(C)(C)C1=CC2=O |
C9H16ClN3O2 | O=NN(CCCl)C(=O)NC1CCCCC1 |
C25H34N4O3 | COC1=CC=CC(CN[C@@H]2CCC[C@@H](C(=O)N(C)CC3=CC=CN=C3)CC(=O)N(C)C2)=C1 |
C30H42O4 | C/C1=C/CC(C)(C)/C=C\C[C@]2(C)OC3=C(C[C@H]2CC1)[C@@]1(C)[C@@H]2C[C@@](C)(C(=O)O)C[C@@H]2C[C@H]1C3=O |
C5H7NO | C=C[C@@H](O)CC#N |
C24H30O10 | COC1=CC2=C(C=C1OC)C1=C(C=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C1OC)CC2 |
C24H34N2O2S | CC1=CC(OCCN(C)C)=C(C)C2=C1CC[C@@H]([C@H](C)C(=O)NCC1=CC=CS1)C2 |
C14H16BrN3O4S | CS(=O)(=O)N[C@H]1CCN2C(=O)C3=CC(Br)=CC=C3NC(=O)[C@@H]2C1 |
C27H20N2O3 | CC(=O)[C@H]1[C@H](C2=CC=CN=C2)C2(C(=O)C3=CC=CC=C3C2=O)[C@@H]2C=CC3=CC=CC=C3N21 |
C30H50O3 | CC(C)=C[C@H](O)C[C@H](CO)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]12C |
C20H11BrO6 | O=C(OC1=CC=C2C(=O)C(OC3=CC=CC=C3Br)=COC2=C1)C1=CC=CO1 |
C10H13NO | CC1(C)[C@H]2CC3=NOC=C3[C@@H]1C2 |
C18H23NO3 | COC1=CC2=C3C(=C1O)[C@]1(C=C[C@H](O)CC1)C[C@@H]3N(C)CC2 |
C24H38N4O2 | COC[C@H]1CCCN1C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1=CC=C(N(C)C)C=C1 |
C19H24N4O7 | CC(C)[C@H](NC(=O)N1CC(O)=NC2=CC=CC=C21)C(=O)N[C@H](CCC(=O)O)C(=O)O |
C14H14O5 | CC(C)(O)[C@@H]1OC2=CC3=C(C=CC(=O)O3)C=C2[C@H]1O |
C21H25NO7S | C=C(C)COC1=CC=C2C(C)=C(CCC(=O)N[C@H]3CS(=O)(=O)C[C@H]3O)C(=O)OC2=C1 |
C25H21N3O4 | CC1=C(CC(=O)NCCC2=CNC=N2)C(=O)OC2=CC3=C(C=C12)C(C1=CC=CC=C1)=CO3 |
C20H22O5 | C=CCC1=C[C@]2(OC)C(=O)[C@H](C1=O)[C@H](C1=CC=C(O)C(OC)=C1)[C@@H]2C |
C21H22N4O4S2 | O=S(=O)(CC1=CC=CC=C1)N[C@@H]1CO[C@@H]2[C@@H]1OC[C@@H]2NC1=NC=CC(C2=CC=CS2)=N1 |
C36H54O3 | CCCCCCCC/C=C\CCCCCCCC(=O)OC1=CC=C2C(=C1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
C11H16O2 | CC1(C)C=CC2(C=CC(C)(C)O2)O1 |
C23H26O3 | CC(C)=C[C@H]1[C@H](C(=O)OCC2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C |
C29H44O12 | C[C@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O |
C17H14O7 | COC1=CC(C2=C(O)C(=O)C3=CC=C(O)C=C3O2)=CC(OC)=C1O |
C32H33NO6 | CCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC1=CC=C2C(C)=C(CC3=CC=CC=C3)C(=O)OC2=C1C |
C17H17NO4 | O=C(N[C@H](CC1=CC=CC=C1)C(=O)O)OCC1=CC=CC=C1 |
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