formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C11H22O2 | CCCCC[C@H]1CC[C@@H](OCC)O1 |
C26H39NO4 | C/C=C(\C)[C@H](OC)[C@H](C)/C=C(C)/C=C/C/C(C)=C/CC1=NC(OC)=C(OC)C(O)=C1C |
Ir | [Ir] |
C51H82O21 | C[C@H]1CO[C@@]2(O[C@H]3C[C@H]4[C@@H]5CC=C6C[C@@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](C)[C@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]4(C)[C@H]3[C@@H]2C)[C@@H](O)C1 |
C17H18O3 | COC1=C(O)C=C2C3=CC(O)=C(C)C=C3CCC2=C1C |
C24H32N4O3 | CC(C)CNC(=O)[C@H](CC(C)C)N1C(=O)N2CCC3=C(NC4=CC=CC=C34)[C@@]2(C)C1=O |
C47H59NO6 | CC1=CC(O)=C2C3=C(N[C@]45C[C@@H](O)CC[C@]4(C)C4=CC[C@]6(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@H]6C4=C[C@@H]5O3)C(=O)C3=C2C1=C1O[C@@H](C)C(C)(C)C1=C3O |
C46H72O11 | C=C1[C@@H](O)[C@@H]2O[C@@]3(CCC2O[C@@H]1[C@@H](O)C[C@H](C)C1O[C@@]2(CCCCO2)CC[C@H]1C)CC[C@H](/C=C/[C@@H](C)[C@@H]1CC(C)=C[C@@]2(C1)O[C@H](C[C@@](C)(O)C(=O)O)CC[C@H]2O)C3 |
C32H50O7 | CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3[C@@H]3C[C@@H]([C@H](O)C(C)(C)O)O[C@H]3O)[C@@]21C |
C63H77NO8S2 | C[C@@H]1CC[C@H]2SSC[C@H]3C4=CC=C5C=C[C@H]6C[C@H]7C=C8C=CC=CC8=C(O)[C@H]7C[C@]6(C5=C4)[C@@H](C(=O)O)[C@@H](C(O)(O)CC=O)C=CC[C@@H](CCCCC[C@H](C=O)[C@@H]4C=C(CCN)CC4)[C@@H]3C3=CC(=C(O)C=C3)C[C@H]2C1 |
C13H18O7 | OCC1=CC=CC=C1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O |
C47H90O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC |
C37H50O19 | COC1=CC=C(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/C3=CC=C(O)C(OC)=C3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)C=C1O |
C16H21NO | OC1=CC=C2C[C@H]3NCC[C@@]4(CCCC[C@@H]34)C2=C1 |
C19H30O4 | CCC1=C[C@@](CC)(C/C(=C/[C@@H](O)CC)CC)O/C1=C\C(=O)OC |
C32H49NO6 | CCCCC[C@H](C[C@@H](OC(=O)C1CCCCC1)C1(CC2=CC=C(O)C3=C2CCCO3)CCNCC1)OC(C)=O |
C23H29N5O3 | COC1=CC=C(NC(=O)N2CCC3(CC2)CC(=O)N(CC2CC2)C2=CC(C)=NN23)C=C1 |
C20H22N2O | O[C@@H](C#CCN1CCCC[C@@H]1C1=CC=CN=C1)C1=CC=CC=C1 |
C29H42O5 | C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@]45OC[C@]3(C(=O)C[C@]12C)[C@@H]4CCC(=O)[C@@H]5C)C(=O)O |
C26H29N3O2 | COC1=CC=CC(CC(=O)N2CCC3(CC2)NC2=CC=C(C)C(C)=C2N2C=CC=C23)=C1 |
C25H34BrN5O3 | COCCN(C[C@@H]1CCCN2CCCC[C@H]12)C(=O)C1CC(=O)N(C2=NNC3=CC(Br)=CC=C23)C1 |
C36H52N4O14 | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)C(O)(O)[C@H]2OC(C)C)OC=C(C(=O)OC2CCCC2)[C@H]1/C=C/C1=C[N+](CCO)=CC(C(=O)[O-])=C1/N=C(\N)NCCCO |
C39H61NO8 | CCCCCC[C@@H]1CO[C@@H]([C@@H](O)[C@](C)(O)[C@H]2CC[C@@]3(O)[C@H]4C(=NC[C@H](C)O)C(=O)[C@@]56CC#CC[C@@]23CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C6)[C@H]1C |
C22H19N3O2S | CN1C(O)=C(C2=C[C@H](/C=C/C3=CC=CC=C3)NC(=S)N2)C(=O)C2=CC=CC=C21 |
C57H102O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C42H60N4O6S2 | CC(=O)O[C@@]12CCC3=CC(=C(O)C(OC4CCCC4)=C3)CN3C[C@@](CC4=CC=CC=C4)(CCN=C(N)NCSSCCCCC[C@H](CC1)[C@H](O)C2)CC3=O |
C32H54O5 | CC(=O)O[C@@H]1C[C@@H]2[C@@H]([C@@]3(C)CC[C@@H](C(C)(C)O)O3)CC[C@@]2(C)[C@]2(C)CCC3C(C)(C)[C@@H](O)CC[C@]3(C)C12 |
C29H46O2 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4CC[C@H]([C@H](C)CCC=C(C)C)[C@@]4(C)CC[C@H]32)C1 |
C19H18O6 | COC(=O)[C@H]1[C@H](C2=CC=C(O)C=C2)[C@H](C(=O)O)[C@H]1C1=CC=C(O)C=C1 |
C13H25NO3 | CCC(=O)N(CCCO)[C@H]1CCOC(C)(C)C1 |
C22H28O7 | C=C1C(=O)O[C@H]2C=C(COC(C)=O)CC/C=C(/C)C[C@@H](OC(=O)/C(C)=C/CO)C12 |
C21H27N3O2 | CCC[C@]12CN3C[C@](C)(CN(C1)C31C(=O)N(C)C3=CC=C(C)C=C31)C2=O |
C42H73O10P | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](O)CO |
C21H32O6 | CO[C@]12C/C(C)=C/CC[C@@H](C)[C@@H]3CC[C@@](C)(O3)[C@@H](O)[C@H](O)C1=C(C)C(=O)O2 |
C20H24O6 | C=C1C(=O)O[C@@H]2[C@H](O)[C@@H](C)[C@@H]3C=CC(=O)[C@@]3(C)C(OC(=O)C=C(C)C)[C@H]12 |
C18H16O5 | CCOC1=CC=C2C(=O)C(OC3=CC=C(OC)C=C3)=COC2=C1 |
C29H37N3O3 | C#C[C@@]1(O)CCC2C3CCC4=CC(=NOCC(=O)NCC5=CC=NC=C5)CC[C@]4(C)C3CC[C@@]21C |
C31H48O7 | C=C(C)[C@@H](O)CC[C@@H](C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C |
C22H25NO4 | CC(C)C[C@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21 |
C27H40O9 | C/C=C(\C)C(=O)O[C@H]1OC2CC3C(C)(CCC4CCOC4O)C(C)C(O)[C@H](OC(C)=O)C31[C@@]1(CO1)C2 |
C15H26O | CC1=C[C@@H]2[C@H](C(C)C)CC[C@@H](C)[C@]2(O)CC1 |
C25H38O2 | CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@H]3[C@@H]4/C(=C/C[C@@H]12)CO[C@@H]4C[C@@]3(C)O |
C23H28N2O5 | C=C[C@H]1CN2CC[C@@]3(C(=O)NC4=CC=CC(OC)=C43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC |
C27H30O11 | CC[C@H](C)C(=O)O[C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@H]1C1=C(OC)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O |
C17H21NO6 | COC1=CC=C2C(C)=C(CC(=O)N[C@@H](C)CO)C(=O)OC2=C1OC |
C60H68N10O14 | CC[C@H](N[C@@H]1C2=C(C(=O)C(OC)=C(C)C2=O)[C@@H]2[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@@H](CNC(=O)[C@@H](N)CC)N3[C@H](C#N)[C@H]1N2C)C(=O)NC[C@@H]1C2=C(C[C@@H]3[C@@H]4C5=C(C[C@H]([C@@H](C#N)N13)N4C)C(=O)C(C)=C(OC)C5=O)C(=O)C(C)=C(OC)C2=O |
C32H46O6 | C=C(C)[C@@H]1C[C@H](C[C@@]2(CC=C(C)C)C(=O)C([C@@H](CCC)CC(=O)O)=C3O[C@H](C)[C@@H](C)C(=O)C3=C2O)C1(C)C |
C48H92O6 | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)CC |
C17H16N4O3 | C=CCN1C(=O)[C@H]2CN(C(=O)C3=CC=C(C#N)C=C3)CCN2C1=O |
C31H48N4O6S2 | CC(=O)O[C@@H]1CCC2=CC(=C(O)C3=C2CCCO3)CN2C[C@@H](CC2=O)C[C@@H](N=C(N)N)CSSCCCCCC[C@H](O)C1 |
C23H25N3O4 | COC1=CC=CC(NC(=O)CCC(=O)N2CCC3=C(C2)C2=CC(OC)=CC=C2N3)=C1 |
C39H62O10 | CC(=O)/C(C)=C/C=C/C=C/C=C/C=C/C[C@@H]1C[C@H](O)C[C@@]2(C[C@H](O)CC(/C=C/C[C@@H](O)C[C@@H](O)C[C@H](O)C[C@H](O)[C@H](C)[C@@H](O)C(C)C)O2)O1 |
C23H25NO4 | CCOC(=O)C1=C(C2=CC=CC=C2)OC2=CC=C(O)C(CN3CCCCC3)=C12 |
C12H22 | C[C@@H]1CC[C@@H]2[C@@H](CCC[C@H]2C)C1 |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C43H51N4O6 | CCCCC[C@H](C(=O)CCC1=CC=C2OC#CC[C@H]3C#C[C@@H](O)C4=CC=C(C(N)N)C=C4CC4=CN=C5C=[N+](C=C45)[C@H]3OC2=C1)[C@H](O)C[C@H](O)CCC |
C51H52O26 | O=C(/C=C/C1=CC=C(O)C(O)=C1)OC[C@@H]1O[C@@H](OC2=CC3=C(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/C3=CC=C(O)C=C3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O |
C38H56O4 | COC1=CC=C(/C=C/C(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@H]5CC[C@H]([C@H](C)CCCC(C)C)[C@@]5(C)CC[C@@H]43)C2)C=C1OC |
C25H31NO6S | CSCC[C@H](NC(=O)CCC1=C(C)C2=CC3=C(OC=C3C(C)(C)C)C(C)=C2OC1=O)C(=O)O |
C32H52O2 | CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2CCC2=C([C@@H](C)CCC=C(C)C)CC[C@]23C)C1(C)C |
C42H68O14 | C[C@H]1O[C@H](O[C@@H]2CC[C@]3(C)[C@H](CC[C@@]4(C)[C@@H]3C=CC3=C5C[C@@](C)(CO)CC[C@@]5(CO)[C@@H](O)C[C@@]34C)[C@@]2(C)CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O |
C24H32O7 | C=CCC1=C[C@@]2(OC)C(=O)C(OC)(OC)[C@@H]1C[C@H]2CC1=CC(OC)=C(OC)C(OC)=C1 |
C20H34O2 | CC1=CC[C@H](C(C)C)[C@@H]2CC[C@@]3(C)[C@H](O)CC[C@](C)(O)[C@H]3[C@H]12 |
C29H27NO3 | CCCCCOC1=CC=C(N2C(=O)[C@H]3[C@H]4C5=CC=CC=C5[C@H](C5=CC=CC=C54)[C@@H]3C2=O)C=C1 |
C10H14O2 | C=C(C)[C@H]1CC(=O)[C@@]2(C)O[C@H]2C1 |
C26H28N4O5 | C[C@@H]1CC[C@@H]2C(=O)N(C3=CC=C(N4C[C@H]5C[C@@H](C4)C4=CC=CC(=O)N4C5)C([N+](=O)[O-])=C3)C(=O)[C@H]2C1 |
C38H44N2O10S2 | CC1=CC2=C(C(C)C)C(O)=C(O)C(/C=N/[C@H]3CCS(=O)(=O)C3)=C2C(O)=C1C1=C(C)C=C2C(C(C)C)=C(O)C(O)=C(/C=N/[C@H]3CCS(=O)(=O)C3)C2=C1O |
C22H24O5 | COC1=CC=C2C(=C1)OC[C@H]1C3=CC(OC)=C(O)C(CC=C(C)C)=C3O[C@@H]21 |
C15H24 | C=C1CC[C@H]2[C@H]1CC(C)(C)C[C@@H]1C[C@@]12C |
C30H27N3O3 | CC1=CC=C(C(=O)[C@@H]2[C@H]3CCCN3[C@]3(C(=O)NC4=C(C)C=CC=C43)[C@@]23C(=O)NC2=CC=CC=C23)C=C1 |
C61H118O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C43H62O10 | COC(=O)[C@@]12CC(=O)[C@H](C(C)C)CC(=O)/C(C)=C\CCC(C)=CC(=O)[C@H]1CC(C)=C1C[C@H](OC(C)=O)[C@@](C)(O)[C@H]3CC[C@@](C)(O)[C@H](CC/C(C)=C/[C@@H]12)O3 |
C17H16O6 | COC1=CC=C2C(=C1)O[C@@H]1C3=CC(O)=C(O)C=C3CO[C@H]1[C@@H]2O |
C21H18O11 | O=C(O)[C@@H]1O[C@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=CC=C4)OC3=C2O)[C@@H](O)[C@H](O)[C@H]1O |
C26H24N2O4 | COC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](C1=CC=CC=C1)N1CC2=CC=CC=C2C1=O |
C20H30O3 | C[C@]12CCC(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@H](OC=O)CC[C@@H]12 |
C21H16O2 | COC1=CC=C(C2C3=CC=CC=C3C(=O)C3=CC=CC=C32)C=C1 |
C24H33N3O2 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(C5=CC=CC=[NH+]5)CC4)[C@H]3C=C12 |
C21H24N2O10 | COC1=CC(O)=CC(C)=C1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](N2C=CC(=O)N(C)C2=O)O[C@@H]1CO |
C16H24O2 | COC1=CC2=C(C=C1C)[C@](O)(C(C)C)CC[C@@H]2C |
C30H46O4 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@H]5CC[C@]43C)[C@@H]2C1 |
C21H20O12 | O=C1C(O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C20H29NO2 | COC1=CC=CC=C1N[C@H](C)CC(=O)[C@@H]1[C@H](C)C=CCC1(C)C |
C41H72O5 | CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCCCCC |
C15H17NO4 | COC1=C2C[C@H](C(C)(O)CO)OC2=NC2=CC=CC=C12 |
C20H22O6 | COC1=CC=C([C@@H]2CC(=O)C3=C(OC)C=C(OC)C(C)=C3O2)C(OC)=C1 |
C40H42O12 | COC1=CC(/C=C/C(=O)OC[C@H](CC2=CC=C(O)C(OC)=C2)[C@@H](COC(=O)/C=C/C2=CC=C(O)C(OC)=C2)CC2=CC=C(O)C(OC)=C2)=CC=C1O |
C18H26O11 | OC[C@H]1O[C@@H](OCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@]1(O)[C@@H]1OCC(O)(CO)[C@H]1O |
C56H71NO7S2 | CCCCCC1=CC=CC([C@H]2[C@H]3C[C@H]4[C@@H]5C(=CCCN4[C@@H]4[C@@H](O)[C@@H]6C[C@@H](C)CC=C6[C@H]6/C=C\[C@@H]([C@H]34)[C@]23C[C@@H]2C=C[C@@H]4CCCC[C@]4(SS6)[C@H]2C3)O/C(=C2/OC(=O)C(CO)=C2OC)[C@H]5CO)=C1 |
C19H29N3O3S | CC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)NC1=CC=CC=N1 |
C58H69NO8 | COC1=CC([C@@H]2CC(=O)C[C@@]3(O)CC[C@]45CC[C@]67C[C@@]8(CCC[C@@H]8C=C6CCC6(O)CCCCC6)[C@@H]6C[C@H]7[C@]4(C4=CC(O)=C(O)C=C46)[C@H]3[C@@H](C#C[C@H]2CC2=CC=CC=C2)CN5)=C(CO)C=C1O |
C17H19N3O5 | COC(=O)CO[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2N1C=C(C2=CC=CC=C2)N=N1 |
C28H39N7O9 | C[C@@H]1N(C)[C@H](CCCN(O)C(=O)CCNC(=O)CNC(=O)[C@@H]2COC(C3=CC=CC=C3O)=N2)C(=O)N1[C@@H]1CCCN(O)C1=O |
C27H30O17 | O=C1C(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)=C12 |
C31H40O12 | CCO[C@@]12CCC=CC(=O)O[C@@H]3CC4O[C@@H]5C=C(C)[C@@H](OC(C)=O)C[C@]5(COC(=O)[C@H]5O[C@]5(CCO1)[C@H]2O)[C@]3(C)[C@]41CO1 |
C25H36O3 | C=CCC/C=C/C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O |
C27H38O10 | CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](OC(=O)C=C(C)C)[C@H]21)C3(C)C |
C21H36N2O | CC[C@@]1(C)C[C@@]2(CCCN(CC#CCN3CCCCC3)C2)CCO1 |
C17H19BrN6O2S | CC1=CC=C(S(=O)(=O)N2CCC[C@H]2CN2C(Br)=NC3=C(N)N=CN=C32)C=C1 |
C27H38N2O6 | CO/N=C(\C)[C@]12ON=C(C(=O)OC)[C@@H]1C[C@@H]1[C@@H]3CC=C4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]12C |
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