formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C94H164N4O47 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@@H](CO)O[C@]4(C(=O)O)C[C@H](O)[C@@H](... |
C24H30O6 | CC(=O)OC1=CC=C2C(=C1)CC[C@H]1[C@@H]2CC[C@@]2(C)[C@@H]1C[C@@H](OC(C)=O)[C@@H]2OC(C)=O |
C63H106O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC |
C25H26O6 | C=C(C)[C@H]1COC2=C(C)C=C3OC4=C(CC(C)(C)C=O)C=CC(O)=C4C(=O)C3=C2[C@@H]1O |
C23H28N2O5 | CC(C)CCNC(=O)[C@H]1[C@H]2C=C[C@]3(O2)[C@@H]2[C@H](C)C(=O)C[C@H](C4=CC=CO4)N2C(=O)[C@@H]13 |
C18H26N4O4S | COC[C@@H]1C[C@H](N2C=C(NS(C)(=O)=O)C=N2)CN1CC1=CC=C(OC)C=C1 |
C23H34O7 | C=C1C(=O)[C@@]23[C@H](O)C[C@@H]4[C@](C)(COCO)CCC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3O |
C24H35NO3 | CC1=C2[C@H]3OC(=O)C(CN4CCC(C)CC(C)(C)C4)[C@@H]3CC[C@@]2(C)C=CC1=O |
C25H30N4O4 | COC1=CC=C(CN2CCC(NC(=O)CC[C@@H]3NC(=O)C4=CC=CC=C4NC3=O)CC2)C=C1 |
C22H22O7 | CCOC(=O)[C@H](C)OC1=CC=C2C(=O)/C(=C/C3=CC=C(OC)C=C3OC)OC2=C1 |
C5H9NO3 | N[C@@H](C[C@H]1CO1)C(=O)O |
C61H114O6 | CCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C23H36N7O19P3S | 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)C(=O)O |
C29H36O8 | C=C[C@@](C)(CO)C1=C(O)C=C2C(=O)C3=C(OC(C)(C)[C@@H]4C[C@@H](OC(=O)C(C)C)[C@H](C)C[C@H]34)C(=O)C2=C1O |
C23H17BrClNO6 | CCOC(=O)C1=C(NC(=O)CCl)OC2=C(C(=O)OC3=CC=CC=C23)[C@@H]1C1=CC=C(Br)C=C1 |
C21H16O7 | COC1=C2COC(=O)[C@@H]2[C@H](C2=CC=C3OCOC3=C2)C2=CC3=C(C=C12)OCO3 |
C15H22O | CC1=CC=C(C)C2=C1CC[C@H](C(C)(C)O)C2 |
C27H40O5 | CC(=O)OC/C(=C/C[C@H]1OC(=O)C=C1CO)CC/C=C(\C)CCC1=C(C)CCCC1(C)C |
C48H65NO9S2 | CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@]1(O)CC=C[C@@H]2C[C@H]3C4=CC(=O)[C@@]5(C[C@@H](O)[C@@H](O)C[C@]35C)C(O)SSC[C@H]3CCCC[C@@]35CCN(C5=O)C3=CC(=CC(O)=C3)CC[C@]23[C@@H]1CC[C@@]43O |
C57H98O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C19H25N3O5S | CSCC[C@@H](NC(=O)[C@H](CC(C)C)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)O |
C20H25NO3 | C=C1[C@@H](O)[C@@]23C[C@H]4[C@@H]5[C@@]6(C)CC(=O)C[C@@]57[C@@H]2C[C@@H]1[C@@H](O)[C@@H]3[C@H]7N4C6 |
C32H36ClN3O4 | C[C@H](CCC1=CC=CC=C1)N1C(=O)[C@@H]2[C@@H](C(=O)NC3=CC=CC(Cl)=C3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1 |
C20H30O4 | C=C1[C@@H]2[C@@H](O)O/C(=C\O)C(C(C=O)/C=C/C(C)C)[C@@]2(C)CC[C@@H]1C |
C33H40O15 | COC1=CC=C(C2=C(O[C@@H]3OC(C)[C@H](O)C(O)[C@@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C(CC=C(C)C)=C3O2)C=C1 |
C46H69NO3 | C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3[C@@H](CC[C@@H]1[C@@]2(O)[C@@H]1CCC[C@]2(CC[C@@H](CC4=CC=CC=C4)C2)C1)[C@@H]1C[C@H](O)[C@H]2C[C@@H](O)C[C@H]4CCC[C@@H]3[C@@H]1[C@@]42C |
C10H16O4 | C[C@@H](C/C=C/C[C@H](C)C(=O)O)C(=O)O |
C56H108O6 | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C37H45NO4 | CCOC(=O)CCCOC1=CC=CC=C1NC(=O)C1=CC=C2C[C@]3(CC[C@H](C4=CC=C(C(C)(C)C)C=C4)CC3)CC2=C1 |
C37H72O5 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCC(C)C |
C47H90O6 | CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)CC |
C19H24N4 | C[N+](C)=CNC1=CC=CC=C1CC1=CC=CC=C1NC=[N+](C)C |
C56H108O6 | CCC(C)CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C20H32 | CC(C)=CCC[C@H](C)[C@@H]1CC[C@]2(C)[C@@H]3C(C)=CC[C@H]2[C@H]13 |
C14H18O3 | CC1=C(O)C2=C(C(=O)[C@@H](C)C2)C(C)=C1CCO |
C14H25NO11 | CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](CO)O[C@@H]1O |
C22H26N2O5 | CC(C)N1C(=O)CO[C@H](C2=CC=C(NC(=O)COC3=CC=CC=C3)C=C2)[C@H]1CO |
C25H40O3 | CCCCCCCCC#C[C@@H](O)CCCCCCCC[C@@H](O)C#CC#CCO |
C16H20O6 | COC1=CC(O)=C2C(=O)C[C@@H]([C@]3(O)CC[C@@H](O)CC3)OC2=C1 |
C22H21N5O2 | CC1=NC(C(=O)N[C@@H](C)C(=O)NCC2=CC=NC=C2)=CC2=C1NC1=CC=CC=C12 |
C27H36O9 | C=C1C(=O)[C@@]23[C@@H](OC)C[C@@H]4C5(C)CCC[C@@]4(CO[C@H]5OC(C)=O)[C@@H]2[C@@H](OC(C)=O)C[C@@H]1[C@H]3OC(C)=O |
C24H31NO4 | COC1=CC=C([C@@]2(CCNCC3=CC=C4OCOC4=C3)CCOC(C)(C)C2)C=C1 |
C28H25BrN2O4 | CCC1=CC=C(C(=O)COC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)C2=CC=C(Br)C=C2)C=C1 |
C51H98O6 | CCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC |
C59H104O6 | CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C40H59Br4N3O7 | CCC(C)CCCCCCCCCCCCCCC(=O)NCCC1=CC(Br)=C(OCCCNC(=O)C2=NO[C@@]3(CC(Br)=C(OC)C(Br)=CO3)[C@H]2O)C(Br)=C1 |
C65H112O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC |
C26H34O5 | C[C@@]12CCC3[C@]4(CCC[C@@]3(C)C(=O)OC4)C1CC[C@]1(C)O[C@]3(CC(=O)C=CC3=O)CC21 |
C36H32ClN3O8 | COC1=CC=C(C2=C(CC(=O)N[C@@H](C)C3=NC4=CC=CC=C4N3)C3=C(C[C@@H](C)[C@]4(OC5=C(Cl)C(OC)=CC(OC)=C5C4=O)C3=O)O2)C=C1 |
C17H14O3 | COC1=CC=CC(C2=CC(=O)C3=CC(C)=CC=C3O2)=C1 |
C15H20Br2O2 | CC/C=C/C[C@@H](Br)[C@H]1C[C@H]2O[C@H](C=C=CBr)C[C@H]2O1 |
C35H64O8 | CCCCCCCCCCCC[C@@H](O)C1CCC([C@H](O)CCC(O)CCCC(O)CCC[C@@H](O)CC2=CC(C)OC2=O)O1 |
C18H16O5 | COC1=C(C)C(O)=C2C(=O)C=C(C3=CC=C(O)C=C3)OC2=C1C |
C21H20O11 | C[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 |
C23H27N3O5S | COC1=CC=C(CN2/C(=N/C3=CC=C(OC)C=C3)S[C@H]3[C@@H]2[C@@H](O)[C@H](O)C[C@@H]3C(N)=O)C=C1 |
C48H80NO8P | CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC |
C59H73N3O8 | CCC[C@@H]([C@H]1C[C@H](CC2=CC=NC(N)=C2)C[C@@H]2C#C[C@H](C3=CC=CC=C3)C3=C(C=C(OC)C(O)=C3CCC3=CC=CC=C3)CCC(=O)[C@H](O)C(=O)[C@@H]2C1)[C@H](O)CC1=CC([C@H](C)CC[C@H](O)[C@H](C)O)=CN1 |
C60H116O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C30H46O4 | C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4C[C@@](C)(C(=O)O)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)O |
C28H32O15 | COC1=CC=C(C2=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(=O)C3=C(O)C=C(O)C=C3O2)C=C1 |
C34H44N4O5 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OCN2C=C3NC=C(CC4=C(CO)C=CC5=C4CCN[C@@H]5N)C3=C2)=C1 |
C17H24N2O | CCC(CC)C(=O)NCCC1=CNC2=CC=C(C)C=C12 |
C22H27N7O | CC1=NN2C(=C1)N(CC1=CC=NC=C1)C(=O)CC21CCN(CC2=CN(C)N=C2)CC1 |
C33H51N5O6 | CC[C@@H](C)[C@H](NC)C(=O)N[C@H](C(=O)N1CC[C@@H]2OC3=CC(=C(OC)C=C3)/C=C/NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]21)[C@H](C)CC |
C21H13ClO4S | CC1=CC=CC(C2=CC(OC(=O)C3=CC=CC=C3Cl)=CC3=C2OC(=O)S3)=C1 |
C18H14O2 | O=C(CC1=CC=CC=C1)OC1=CC=C2C=CC=CC2=C1 |
C31H30N4O4 | CCOC1=CC=C(C2=CC(C(=O)NCCC3=CC=C(OC)C(OC)=C3)=C3C(C4=CC=CC=C4)=NNC3=N2)C=C1 |
C35H62O6 | CCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCCCCCCCC3=C[C@H](C)OC3=O)O2)O1 |
C48H69NO3 | C[C@@]1(O)[C@@H]2CC[C@H](CC[C@H](CC3(C4=CC=CC=C4)CCCCC3)C3=CC=CC=C3)CN2C[C@H]2[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]21 |
C63H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C36H70O5 | CCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)C |
C16H11NO2 | N#C[C@@]1(C2=CC=CC=C2)CC2=CC=CC=C2C(=O)O1 |
C24H38O3 | CC(CCC(=O)O)C1CCC2C3CC=C4CC(O)CC[C@]4(C)C3CC[C@]12C |
C14H19NO10S2 | O=S(=O)(O)ON=C(CC1=CC=C(O)C=C1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C16H24O2 | C=C1O[C@@]2(OC)C[C@@]3(C)CCCC[C@@H]3CC2=C1C |
C24H22O7 | CCC1=C(C)C(O)=C(CC2=C(O)C=C3O[C@@H](C4=CC=CC=C4)CC(=O)C3=C2O)C(=O)O1 |
C17H16N2O5 | COC1=CC(C2=CC(C3=C(O)C=CC=C3O)=NN2)=CC(OC)=C1O |
C10H18 | C/C=C/[C@H]1CC[C@H](C)CC1 |
C52H84O21 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[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]7OC[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)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C45H55NO18 | COC(=O)[C@@](O)(C1=CC2=C(C(=O)C3=C(C=CC([C@H]4C[C@](C)(N)[C@@H](O[C@@H]5C[C@@H](OC)[C@H](O)[C@@H](C)O5)[C@H](C)O4)=C3O)C2=O)C2=C1C(=O)C=C([C@]1(C)O[C@H]1C)O2)[C@@H]1O[C@@H](C)[C@H](O)[C@H](OC)[C@H]1O |
C20H32O4 | CC(C)=CC(=O)O[C@H]1[C@@H]2CO[C@@H](O)[C@@H]2[C@@]2(C)C(C)(C)CCC[C@@]12C |
C55H106O6 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C22H22N4O3S | CN1CCN(CC2=C(O)C=CC3=C2OC(N)=C(C2=NC4=CC=CC=C4S2)C3=O)CC1 |
C24H26ClN3O3 | O=C(C1=CC=C(Cl)C=C1)N1CCN2[C@H](C1)C(=O)N(CC1=CC=CC=C1)C21CCOCC1 |
C12H13N3 | CC1(C)CC2=CC=CC=C2C2=NN=CN21 |
C59H100O6 | 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)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C22H35NO2 | CC(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@]45CCC[C@H]4[C@@]2(CCC(=O)O)[C@H]1N[C@H]35 |
C14H16N4O4 | O=C(O)C1=C/C(=C/C=NCCC2=CN=CN2)C[C@@H](C(=O)O)N1 |
C20H20O5 | CC1(C)OC2=CC=C3C(=O)C[C@@H](C4=CC=C(O)C=C4)OC3=C2C[C@H]1O |
C22H33NO8 | C/C=C(/C)C(=O)O[C@H]1CCN2CC=C(COC(=O)[C@](O)([C@H](C)OC(C)=O)C(C)(C)O)[C@@H]12 |
C17H16O5 | COC(=O)C1=C2C(=C3C=CC=CC3=C1O)OC(C)(C)[C@H]1O[C@@H]21 |
C18H24O12 | O=C(O)C1=CC=C(O[C@@H]2O[C@@H](CO[C@H]3OC[C@@](O)(CO)[C@H]3O)[C@@H](O)[C@@H](O)[C@H]2O)C=C1 |
C29H42N2O9 | COC1C2=CC(O)=CC(=C2O)/N=C(O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)C(O)[C@@H](OC)C[C@@H]1C |
C18H15O2 | CC1=CC=C2OC3=CC=C(C)C4=C(OC(C)=C4)[C+]3C2=C1 |
C15H24O2 | C[C@H]1C[C@@H]2O[C@]23[C@@]12CC[C@@H](C2)C(C)(C)[C@@]3(C)O |
C16H14O7 | COC1=C(O)C=C2OC3=CC(O)=CC(OC)=C3C(=O)C2=C1OC |
C21H29N5OS | CCCCCC[C@@H](C)NC(=O)CSC1=NN=C2C3=CC=CC=C3N(CC)C2=N1 |
C22H22O13 | COC1=C(C2=CC(O)=C(O)C(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)=C2)OC2=CC(O)=CC(O)=C2C1=O |
C36H45NO17 | CC(=O)OC[C@]12[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](O)[C@]14O[C@]3(C)COC(=O)C1=CN=CC=C1[C@H](C)[C@@H](C)C(=O)O[C@H]([C@@H](OC(C)=O)[C@@H]2OC(C)=O)[C@@]4(C)O |
C17H27NO2S | CC(C)[C@@]1(CCNC(=O)C2=CC=CS2)CCOC(C)(C)C1 |
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