formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C30H50O2 | CC(=O)OC[C@H]1CC[C@@]2(C)[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 |
C12H21N3O2 | CC(=O)N1C[C@@H]2COCCN2C2(CN(C)C2)C1 |
C30H42N4O4 | CC(C)C1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN(C)C)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)C=C1 |
C39H64O13 | C[C@H]1CCO[C@@]2(C1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C48H78O20 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C66H128O6 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C21H24O7 | CC1(C)O[C@H](COC2=C3C=COC3=CC3=C2C=CC(=O)O3)[C@@](C)(O)CC[C@H]1O |
C42H30O26 | COC(=O)C1=CC(O)=C(O)C(O)=C1[C@H]1C2=C(O)C(O)=C(O)C3=C2C(=O)O[C@@H]1[C@H]([C@H]1OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C(C=C(O)C(O)=C2O)C(=O)OC[C@H]1O)OC(=O)C1=CC(O)=C(O)C(O)=C13 |
C26H26N2O8 | C=C[C@@H]1C2=C(C(=O)N3CCC4=C(NC5=CC=CC=C45)C3=C2)[C@@H]2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O2 |
C35H34N2O6 | COC1=CC2=C3C4=C1OC1=CC5=C(C=C1O4)[C@H](CC1=CC=C(O)C(=C1)OC1=CC=C(C=C1)C[C@@H]3N(C)CC2)[N@+](C)([O-])CC5 |
C17H22O9 | C[C@H]1CC2=C(CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C=CC(O)=C2C(=O)O1 |
C25H28O5 | CC(C)=CC(=O)[C@]12OC3=C(C(=O)OC4=CC=CC(C)=C34)[C@H](O1)[C@H]1[C@H](CC[C@@H]1C)[C@H]2C |
C49H94O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C22H32O6 | CC/C=C\C[C@@H](/C=C/C=C\C=C/C(C/C=C\C/C=C\CCC(=O)O)OO)OO |
C49H79NO16 | C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C(=O)O)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@H]4O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)C(C)(C)C1CC3)C(C)C |
C24H26N4O3 | COC1=CC=CC(CN2C[C@@H]3OC4=CC(C5=CN(C)N=C5)=CC=C4C(=O)N(C)[C@@H]3C2)=C1 |
C23H22N2O8 | COC(=O)C1=CC=CC=C1NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)C2=C1C=CC(OC)=C2OC |
C33H35ClN4O6 | COC1=CC2=C(C3=CC=C(NCC(=O)NCCC4=CNC5=CC=C(Cl)C=C45)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C31H40O8 | COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)C2CC3=C4CC(=O)O[C@@H](C5=COC=C5)[C@]4(C)CCC3[C@@]1(C)C2=O |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCC |
C17H14O6 | COC1=C(OC)C(=O)C2=C(O[C@@H](C3=CC=CC=C3)CC2=O)C1=O |
C30H50 | C=C(C)[C@H]1CC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@]21C |
C24H16S4 | C1=C2C=CC(=C1)SC1=CC=C(C=C1)SC1=CC=C(C=C1)SC1=CC=C(C=C1)S2 |
C19H26N2O | CC(=O)NCC[C@@H]1[C@@H](C2=C(C)N(C)C3=CC=CC=C23)C1(C)C |
C60H116O6 | CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C26H18ClNO3 | CC(=O)[C@]12C3=CC=CC=C3[C@H](C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC=C3Cl)C(=O)[C@@H]12 |
C12H13NO3 | COCCN1C=CC2=CC(C(=O)O)=CC=C21 |
C10H16O | CC1(C)[C@@H]2[C@H]1CC[C@@]1(C)O[C@@H]21 |
C18H14O7 | COC(=O)C1=CC(OC)=C2C(=O)C3=C(C(=O)OC)C=CC=C3OC2=C1 |
C19H20ClNO2 | COC1=CC2=C(C=C1OC)C(C1=CC=C(Cl)C=C1)=NC(C)(C)C2 |
C21H40O9 | CC(C)=CCC[C@](C)(O)[C@H](O)C[C@H](O)/C(C)=C/COC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO |
C12H16N4O4 | OCC1=C[C@@H](N2C=NC3=C2NC=NC[C@H]3O)[C@@H](O)[C@H]1O |
C67H110O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C49H65N7O9 | CC[C@@H](C)[C@@H]1NC(=O)[C@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)CN(C)C(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CC(C)C)NC1=O |
C16H19N3O | CCCC(=O)NC1=C2CCN(C)C2=NC2=CC=CC=C12 |
C23H34O4 | C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O |
C16H14N2O4 | COC(=O)C1=C(OC)C=CC2=NC3=CC=CC(OC)=C3N=C12 |
C35H46O9 | C/C(=C\CC/C(C)=C/C[C@]1(O)C(=O)C2=C3C(=C(O)C(C)=C(O)C3=C(C)C=C2O)C1=O)CC/C=C(\CO)CC[C@H](O)C(C)(C)O |
C9H9N3O | CC1=CC=CC2=C1NC(N)=NC2=O |
C31H43N | CC1=C2C[C@]34[C@H]5CC[C@@H]6CCC[C@@]63C[C@@H](C)[C@@]2(CC1)[C@]4(C)CC#CC[C@@H]1CCC[C@@]12C[N@@]52 |
C24H41NO2 | CCCCCCC[C@H](O)CCCCCCCC(=O)NCCC1=CC=CC=C1 |
C12H15N3 | CC1=NNC=C1C1=CC=C(CCN)C=C1 |
C15H20O3 | CC1=C2C[C@@]3(C)C(=C[C@]2(O)OC1=O)CCC[C@@H]3C |
C24H16N4O4 | CN1N=CC2=C(C3=CC4=CC=CC5=C4N(CC5)C3=O)C3=C(N=C21)C1=C(O)C=C(O)C=C1O3 |
C17H24N2O3 | O=C(CC1=CC=C2CCOC2=C1)NCCCN1CCOCC1 |
C12H18O6 | C[C@]1(C(=O)O)C[C@](C)(C(=O)O)C[C@@](C)(C(=O)O)C1 |
C16H20N2O2 | CC1=CC=CC(/C=C2/NC(=O)[C@H](CC(C)C)NC2=O)=C1 |
C48H84O5 | CCCCCCCCCCCCCCCCCC(=O)OCCC[C@H]1/C(=C(/C)C=O)CC[C@](C)(O)[C@]1(C)CC/C=C(\C)[C@H](O)C/C=C(\C)CCC=C(C)C |
C20H30N4O4S | NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H]1CNCCN1S(=O)(=O)C1=CC=CC=C1 |
C14H17ClN2O2.ClH | C[N+](C)(C)CC#CCOC(=O)NC1=CC=CC(Cl)=C1.[Cl-] |
C15H28O3 | C[C@@H]1CC[C@@H](O)[C@]2(C)CC[C@@H](C(C)(C)O)[C@H](O)[C@H]12 |
C15H22O3 | CCCC[C@@H](CC)COC(=O)C1=CC=CC=C1O |
C16H25N5O15P2 | NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O |
C14H25N5O4 | CCCNC(=O)N[C@@H]1C[C@H](CN2C=C(COC)N=N2)[C@@H](O)[C@H]1O |
C22H28N2O6 | C/C=C1\CN2[C@@H]3C[C@]4(C(=O)NC5=C(OC)C=C(OC)C(OC)=C54)[C@H]2C[C@H]1[C@]3(O)CO |
C15H22O | C[C@H]1CCCC(C)(C)/C1=C\CC1=COC=C1 |
BHO2 | O=BO |
C32H41N3O8 | COC1=CC=C2C3=C4[C@H](CC(C)(C)OO[C@H](C=C(C)CO)N4C2=C1)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C |
C41H64O13 | CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OCC(=O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)C[C@H]1O |
C15H24O3 | CC(C)C1=C[C@H](O)[C@@]2(C)OO[C@@H]1[C@@H]1[C@H](C)CC[C@@H]12 |
C20H22O10 | OC1=CC=C([C@H]2OC3=CC(OC4OCC(O)C(O)C4O)=CC(O)=C3C[C@@H]2O)C=C1O |
C59H106O6 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C87H160O17P2 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C20H20N2O4 | COC1=CC2=C(C=C1CCC(=O)NCC1=CC=NC=C1)C(C)=CC(=O)O2 |
C20H28O7 | C=C(C(=O)O[C@H]1C/C(C)=C/CC/C(CO)=C/[C@H]2OC(=O)[C@H](C)[C@H]12)C(O)CO |
C53H102O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC |
C19H22N2O6 | COC1=CN(CC(=O)NC2=CC=C(C(=O)OC(C)C)C=C2)C(CO)=CC1=O |
C23H24O11 | COC1=CC2=C(C(O[C@@H]3O[C@@H](C)[C@H](O)[C@H](O)[C@H]3O)=C1OC)C(=O)C(O)=C(C1=CC=C(O)C=C1)O2 |
C26H27N3O4 | CC1(C)C=CC2=C(C=CC3=C2[N+]([O-])=C2C3=CC34N=C(O)C5(CCCN5C3=O)C[C@H]4C2(C)C)O1 |
C20H29N3O2 | O=C1N(C2CCOCC2)C[C@H]2CN(CCCC3=CC=CC=C3)CCN12 |
C46H88O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
C37H42N2O6 | COC1=CC2=C(C=C1O)[C@H](CC1=CC=C(OC3=CC(C[C@@H]4C5=CC(OC)=C(OC)C=C5CCN4C)=CC=C3O)C=C1)N(C)CC2 |
C69H128O6 | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C26H28O13 | O=C1C(C2=CC=C(O[C@@H]3OC[C@@](O)(CO)[C@@H]3O)C=C2)=COC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC=C12 |
C26H28O14 | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)=C([C@@H]3OC[C@H](O)[C@H](O)C3O)C(O)=C12 |
C43H54O9 | CCCCCC1=C([C@H]2OC(=O)[C@H]3O[C@@]34[C@@]3([C@@H]5CCC[C@H](CC6=CC=CC=C6)C5)C(CC[C@]24C)[C@@]24COC(=O)C[C@@H]2OC(C)(C)[C@H]4C(=O)[C@H]3O)C=CO1 |
C29H28N4O4 | CO[C@@H]1[C@H](N(C)C)[C@@H](O)[C@H]2O[C@]1(C)N1C3=CC=CC=C3C3=C4CN=C(O)C4=C4C5=CC=CC=C5N2C4=C31 |
C47H84NO8P | CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC |
C10H14O2 | O[C@]12CC=CC[C@]1(O)CC=CC2 |
C25H26N4O5 | COC1=CC=CC=C1CN1C(=O)[C@@H]2[C@H](CCC(N)=O)N[C@@]3(C(=O)NC4=C(C)C=CC=C43)[C@@H]2C1=O |
C20H32O | C=C(C)[C@@H]1C/C=C(\C)CC[C@H]2O[C@]2(C)CC/C=C(/C)CC1 |
C9H12N2O4 | OC1(O)C[C@@H](N2C=CN=C2)C2CO[C@@H]1O2 |
C5H7N3O | C[N+]1=C(N)C=CNC1=O |
C11H9BrN2OS | NC1=[N+](CC(=O)C2=CC=C(Br)C=C2)C=CS1 |
C57H100O5 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC |
C21H20N2O3 | COC1=CC=C(OC)C(CNC(=O)C2=CC=C(C3=CC=CN=C3)C=C2)=C1 |
C49H94O6 | CCC(C)CCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C14H20O3 | CCC1=CC(=O)[C@]2(C)[C@@H]1CC=C(CO)C[C@@H]2O |
C20H22O11S.K | O=S(=O)(O)OC1=CC(/C=C/C2=CC=C([O-])C=C2)=CC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1.[K+] |
C21H24O11 | COC1=CC=CC(O)=C1C(=O)OCC1=CC(O)=CC=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O |
C18H15NO3 | COC1=CC2=C3C(=CC4=CC=CC=C4C3=C1OC)N(C)C2=O |
C12H16N2O2 | CC1=C2NC(C)(C)C(=O)C2=NC(C)(C)C1=O |
C34H66O5 | CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCCC(C)C |
C21H34O3 | C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC(=O)O)CC[C@@H]12 |
C16H12O4 | COC1=CC=C(C2=CC=C3C(O)=CC(O)=CC3=[O+]2)C=C1 |
C25H28O6 | CC(C)=CCC/C(C)=C/CC1=C(O)C=C2O[C@H](C3=CC=C(O)C=C3)[C@@H](O)C(=O)C2=C1O |
C29H50O | CC(C)[C@@H]1CC[C@]2(C)[C@H](CC=C3[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCO |
C6H5N3O | C1=CN(C2=NON=C2)C=C1 |
C16H32O5 | O=C(O)CCCCCCC[C@@H](O)[C@@H](O)CCCCCCO |
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