formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C66H128O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C25H35NO2 | CCC(=O)N(CC[C@@H](C1=CC=C(OC(C)C)C=C1)C(C)C)CC1=CC=CC=C1 |
C59H108O6 | CCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCC |
C34H36N2O6 | COC1=CC([C@H]2OC3=CC(OC)=C4C5=CC=C(O)C=C5C[C@@H](CC5([N+]6=CNC=C6)CCCC5)C4=C3C[C@H]2O)=CC=C1O |
C21H26N2O6S | CC1=CC=C(S(=O)(=O)NCCC[C@@H](C(=O)O)N(C)C(=O)OCC2=CC=CC=C2)C=C1 |
C21H29NO2 | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NO)CC[C@@H]4[C@H]3CC[C@@]21CC |
C23H20O7S | COC(=O)C[C@@H](C1=CC=C(C(=O)O)C=C1)C1=C(O)C(=O)C=C(CSC2=CC=CC=C2)O1 |
C30H52O5 | CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3[C@H](O)C[C@@H]4[C@@H]5[C@@](C)(CC[C@@]4(C)[C@]3(C)CC[C@@H]12)[C@H](O)C[C@@]5(O)C(C)(C)O |
C43H82O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCC |
C30H40O10 | CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@@H](O)[C@H](O)[C@@]4(C)[C@H](C5=COC=C5)C[C@H]5O[C@@]534)[C@@]12C |
C27H25N3 | CN(C)C1=CC=C([C@@H]2CC(C3=CC=C4C=CC=CC4=C3)=NN2C2=CC=CC=C2)C=C1 |
C30H46O8 | CCC1=C[C@@H](/C(C)=C/[C@@](C)(O)CC[C@H](OC)[C@H](C)[C@H](O)[C@@H](C)/C=C2\OC(C)=CC2=O)O[C@@H]([C@@H](C)C(=O)O)C1 |
C21H32N4O3 | CCN(CC)C(=O)[C@@H]1CCC[C@@H](NC(=O)NC2=CC=CC=C2)CN(C)C(=O)C1 |
C22H24O5 | CCOC(=O)C1=CC2=C(OC1=O)C(C(C)(C)C)=CC1=C2C2=C(CCCC2)O1 |
C34H39NO4 | CC(C)C1=C[C@@]23CC[C@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2C[C@H]1[C@@H]1C(=O)N(C2=CC=CC4=CC=CC=C24)C(=O)[C@H]13 |
C20H20N | CC1=CC=CC(C[N+]2=CC=C(CC3=CC=CC=C3)C=C2)=C1 |
C25H28O6 | CC(C)=CCC1=CC=C(O)C2=C1[C@@H](C1=CC(C)=CC3=C1O[C@H](C(C)(C)O)CO3)OC2=O |
C24H28O5 | CC(C)=CC(=O)/C=C(\C)CCC[C@]1(C)OC2=C(C(=O)C3=CC=C(O)C=C3O2)[C@H]1C |
C9H6BrNO | O=CC1=C(Br)NC2=CC=CC=C12 |
C26H31NO8 | C[C@@H]1[C@@H](NC2=CC=CC=C2C(=O)O)[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C(=O)O[C@@H]1C1=CC(O)=CC(O)=C1 |
C45H70O19 | CC1=C(CO)C(=O)O[C@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@H](O[C@H]6O[C@@H](CO)[C@H](O[C@H]7O[C@@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)C[C@@H](O)[C@@]5(C)[C@H]4CC[C@]23C)C1 |
C32H50O6 | CC(=O)O[C@@H]1C[C@@H]2[C@@H](/C(C)=C/[C@H](O)[C@H]3OC3(C)C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@]4(O)CC[C@]3(CO4)[C@@H]12 |
C22H25N5O4 | COCCNC1=NC=CC=C1C1=NOC([C@@H]2CCCN2CC2=CC=C3OCOC3=C2)=N1 |
C15H20O4 | C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H](O)[C@]3(C)[C@H](O)C[C@@H]12 |
C49H80O15 | C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@H]1COC(=O)[C@H](O)[C@@H](OC)[C@H](C)C(=O)[C@H](C)[C@@H](OC(C)=O)/C(C)=C/[C@H](C)C(=O)C[C@H](O)[C@](O)(COC(=O)CCCCCCCCCCCCCC)C1=O |
C37H40N2O20 | NC1=CC=C(CC2=C(O)C3=C(C=C2O[C@H]2O[C@H](C(=O)O[C@H]4O[C@](CCO)(C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]2O)OC(C2=CC(O)=C(O)C(CCO)=C2)=CC3=O)C=N1 |
C20H28O5 | C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@@]5(O)CC[C@@]4(CO5)[C@@H]2CC[C@@H]1[C@H]3O |
C20H24O5 | COC1=CC([C@H]2C3=CC(O)=C(OC)C=C3C[C@@H](C)[C@]2(C)O)=CC=C1O |
C35H34O19 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H]1[C@H](O[C@@H]2[C@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@H](O)[C@@H]2O)OC[C@H](O)[C@@H]1O |
C16H20O7 | COC1=CC(OC[C@H](O)C(C)(C)O)=C2C=CC(=O)OC2=C1OC |
C21H32O5 | C[C@H](/C=C/[C@@](C)(O)C(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)O[C@H]3CC[C@]12C |
C45H86O6 | CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC |
C13H19NO4 | CC(O)C/C=C/C(O)=C1/C(=O)N[C@H](C(C)C)C1=O |
C120H236O7 | CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@](C)(O)[C@H]1CC[C@@H]([C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]2CC[C@@H]([C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@H]3CC[C@@H]([C@@](C)(O)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O3)O2)O1 |
C13H7Br5O4 | OC1=C(Br)C=C(CC2=C(Br)C(O)=C(O)C(Br)=C2Br)C(Br)=C1O |
C32H37N3O5 | CCOC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CC2=CC=CC=C2)[C@H]4C(=O)N[C@H]2CCCC[C@@H]2C)C=C1 |
C30H26N2O4 | COC1=CC=C2C(=C1)C=C[C@H]1N2[C@H](C(C)=O)[C@@H](C(=O)C2=CC=C(C)C=C2)[C@]12C(=O)NC1=CC=CC=C12 |
C27H24N2O2 | COC1=CC=C([C@@H]2C3=C(CCN2C(=O)/C=C/C2=CC=CC=C2)C2=CC=CC=C2N3)C=C1 |
C30H28N4O3 | CC(C)C1=CC=C(NC(=O)C2=CC=C(N3C(=O)N4CCC5=C(NC6=CC=CC=C56)[C@@]4(C)C3=O)C=C2)C=C1 |
C18H31N3O2 | CCN(CC)CCNC[C@@H]1C2=CC(O)=C(OC)C=C2CCN1C |
C28H29N3O5 | COC1=CC2=C(C=C1OC)C1=CC(NCC[C@@H](C3=CC=CO3)C3=CC=CC=C3OC)=NC(=O)N1CC2 |
C18H14O8 | CC1=CC(O)=C(CO)C2=C1C(=O)OC1=C(O)C3=C(COC3=O)C(C)=C1O2 |
C36H70O5 | CCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
C37H68N2O15 | CCC1CCCC(CC)C(=O)NCCCC(CC)C(O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O[C@@H]2O[C@@H](CO)[C@H](O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)CC1 |
C21H23NO3 | COC1=CC=C([C@@H]2N(C3=CC=C(OC)C=C3)C(=O)C23CCCC3)C=C1 |
C21H29N3O3 | CC(C)C(=O)C(=O)N(C)[C@H](C(=O)NCCC1=CNC2=CC=CC=C12)C(C)C |
C24H27NO5 | COC1=CC=C(C2=COC3=CC(OCCN4C[C@@H](C)O[C@H](C)C4)=CC=C3C2=O)C=C1 |
C21H25N3O4 | COC(=O)CCCCCN1C(=O)N2CCC3=C(NC4=CC=CC=C34)[C@@]2(C)C1=O |
C17H12N2O3 | O=C(O)C1=CC=CC=C1NC(=O)C1=CC=CC2=CC=CN=C12 |
C61H114O6 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C30H43N | CC1=C2C[C@]34CC[C@@H](C5CCCCC5)[C@@]2(CC1)[C@]3(C)CC#CC[C@H]1CCC[C@@]12CN2C4 |
C18H24O2 | COC1=CC=C([C@H]2OC[C@H]3[C@@H](C)[C@@H]2C(C)=C[C@@H]3C)C=C1 |
C43H45N3O13 | O=C(/C=C/C1=CC=C(O)C(CC2=NCN=C2)=C1)N1C2=CC(O[C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(O)C=C2[C@H]2[C@H](C3(C4=CC=CC=C4O)CCCCC3)C=C[C@]21C(=O)O |
C17H25NO4 | CC[C@H]1CN(CC2=CC=C(OC)C=C2O)CC[C@H]1CC(=O)O |
C9H11N3O | O=NN1CCC[C@H]1C1=CC=CN=C1 |
C24H24N4O4 | CC1=CC=C2C(=C1C)NC(=O)C21NC(CC(N)=O)[C@H]2C(=O)N(CC3=CC=CC=C3)C(=O)[C@H]21 |
C12H18O5 | CC(=O)O[C@@H]1C=C2C(C)(C)OO[C@]2(O)C[C@@H]1C |
C20H35N3O5 | CC(C)[C@H]1C(=O)C(C)(C)C(=O)N1C(=O)[C@H](C)[C@H](O)[C@H](C)NC(=O)[C@H](C)N(C)C |
C13H17ClO6 | C=C1[C@H]2O[C@H](OC)[C@@H]3[C@](CCl)(O2)[C@@H](OC(C)=O)C[C@]13O |
C26H28N2O3 | C[C@@H]1C[C@H](C)CN(CC2=C(O)C=CC3=C2O/C(=C\C2=CN(C)C4=CC=CC=C24)C3=O)C1 |
C22H29N3O2 | C=CC(C)(C)[C@@]12C[C@H]3C(=O)N[C@H]([C@@H](C)CC)C(=O)N3[C@@H]1NC1=CC=CC=C12 |
C32H29N3O5 | COC1=CC=C2C(=C1OC)C(=O)N1C3=CC=C(OCC(=O)N[C@@H](C)CCC4=CC=CC=C4)C=C3C3=C1C2=NC=C3 |
C17H13NO | O=C1C2=CC=CC=C2C[C@H]2C3=CC=CC=C3C=CN12 |
C45H75NO17 | CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](O)[C@H]1OC |
C25H30N2O5 | COC1=CC=CC=C1CN(CC1=CC=CC=C1OC)C1(CC2=NOC(CCO)=C2)COC1 |
C31H64 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC |
C24H33N3O3 | C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)NC2=CC=CC(OC)=C2)C=C1C |
C39H42N10O9S | C=C1NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC(O)=C23)NC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C2=CSC(=N2)C(CO)NC(=O)CN(C)C1=O |
C27H32O11 | COC(=O)[C@@H](O)[C@@H]1[C@@]2(C)[C@H]3CC[C@]4(C)[C@H]5[C@H](O[C@@]6(O)C(=O)[C@]1(C)C[C@]2(O)[C@H]6[C@@]53O)C(=O)O[C@H]4C1=COC=C1 |
C42H82NO8P | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
C42H66O16 | COC(=O)[C@@]1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)C[C@H](O)[C@@H](O[C@@H]6OC[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@H]5CC[C@]43C)[C@H]2C1 |
C29H44O12 | CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]1(O)COC(=O)CC(C)(C)OC(C)=O |
C24H32O4 | CC(C)C1=CC[C@@]2(C)[C@H](O)C[C@@H](O)[C@](C)(OC(=O)/C=C/C3=CC=CC=C3)[C@@H]2C1 |
C21H20N2O2 | C=C(OC(=O)N1CCCCC1)C1=CC=CC(C2=CC=CC(C#N)=C2)=C1 |
C30H48O2 | CC(C)=CCC[C@@H](C)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)C(=O)CC[C@@]45C[C@]35CC[C@]12C |
C29H36O10 | C[C@@H]1C(=O)[C@@]2(C)CC[C@]34C[C@]56OC(=O)C[C@H]5O[C@@](C)(CO)[C@@H]6CCC3=C(O)[C@]3(O4)O[C@@]4(C[C@H](C)C(=O)O4)[C@@H]1[C@H]32 |
C19H26N2O3 | COCCN1C=C(C(=O)N[C@H]2CCOC(C)(C)C2)C2=CC=CC=C21 |
C31H31ClO8 | CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)C3OC(=O)C(C(=O)[C@@H](C)[C@H](C)OC(=O)[C@H](OC)C4=CC=CC=C4)=C3C2=CO1 |
C17H24O5 | C/C(=C\CC1=CC=C(O)C2=C1[C@@H](C[C@@H](O)[C@H](C)O)OC2)CO |
C32H30O12 | COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3O[C@H]3O[C@@H](CO)[C@H](OC(=O)/C=C/C4=CC=CC=C4)[C@@H](O)[C@@H]3O)OC2=C1OC |
C57H96O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |
C48H63NO5 | C[C@H](C[C@@H](O)[C@H]1O[C@]1(C)[C@@H]1CCC[C@H]1C1=CC=CC(N)=C1)C1=C2CC[C@@H]3C4(C)CC5(C6=CC=CC(O)=C6)CCC[C@@]2(CC1=O)[C@]3(C)CC[C@H]4C(C)(C)C5=O |
C22H20ClN3O3 | O=C1NC2=CC=C(C3=CC=C(Cl)C=C3)C=C2C(=O)N2CCN(C(=O)C3CC3)C[C@H]12 |
C57H100O6 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC |
C36H38O18 | O=C(/C=C/C1=CC=C(O)C=C1)OC[C@@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3C=C(O)C=C(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)C3=C2)[C@@H](O)[C@H](O)[C@@H]1O |
C14H20N2O | CC1=CC=C(C(C)C)C(OCC2=NCCN2)=C1 |
C38H52N2O6 | CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@H]4C[C@@](C)(C(=O)NC5=CC=C([N+](=O)[O-])C=C5)CC[C@]4(C)CC[C@@]23C)C1(C)C |
C10H9NO4 | O=C(O)C[C@@H]1C(=O)NC2=C(O)C=CC=C21 |
C18H27N3O2S | CSCC[C@H](NC(=O)[C@H]1CC[C@@H](C)CC1)C(=O)NC1=CC=NC=C1 |
C47H76O18 | C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O |
C26H28O16 | O=C1C(O[C@@H]2O[C@H](CO[C@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@@H]2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C34H42O20 | COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C=C3O2)=CC=C1O |
C30H32O7 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1O[C@]1(CC=C(C)C)C3=CC=C(O)C=C3O[C@]1(O)C2=O |
C26H41NO3 | CCC(=O)N(CC[C@@]1(C2=CC=CC=C2)CCOC(C)(C)C1)C[C@@H]1CCOC(C)(C)C1 |
C24H29N3O3 | O=C(O)C1=CC=CC(CN2C[C@H]3C[C@@H](O)CN3C3(C2)CN(CC2=CC=CC=C2)C3)=C1 |
C21H24N2O4 | O=C(NCC1=CC=CC=C1)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCC1=CC=CC=C1 |
C27H40O5 | CC(=O)OC[C@]12CCCC(C)(C)[C@@H]1[C@@H](O)C[C@]1(C)[C@@H]2CC[C@]2(C)C3=C(CC[C@@H]12)C(=O)OC3 |
C45H86O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C |
C20H16N2O5 | CC[C@]1(O)C(=O)OCC2=C1C=C1C3=NC4=CC=C(O)C=C4C=C3CN1C2=O |
C21H30O4 | CC(=O)O[C@H]1C[C@@H](O)[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C |