formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C40H56O3 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)\C=C\C=C(C)\C=C\C(=O)[C@]2(C)C[C@@H](O)CC2(C)C)C(C)(C)C[C@H](O)C1 |
C22H30O5 | CCOC(=O)/C1=C/CC[C@]2(C)O[C@H]2CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC1 |
C18H20O7 | COC1=CC([C@@H](O)[C@H](CO)OC2=CC=C(C=O)C=C2OC)=CC=C1O |
C22H21N5O2 | O=C(C1=CC=CO1)N1CC[C@@]2(C1)NC1=CC=CN=C1NC2=NCC1=CC=CC=C1 |
C33H40O21.ClH | OC[C@H]1O[C@@H](OC2=CC(O)=CC3=[O+]C(C4=CC=C(O)C(O)=C4)=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C23)[C@H](O)[C@@H](O)[C@@H]1O.[Cl-] |
C15H22N2O5S2 | COC1=CC=C(S(=O)(=O)N2CCCSC(C)(C)[C@H]2C(=O)NO)C=C1 |
C30H50O2 | CC(C)(O)[C@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5C(=O)C[C@@]4(C)[C@]3(C)CC[C@@H]12 |
C26H27N5O4 | COC1=CC=C(NC(=O)N2C[C@@H]3C[C@H](C2)C2=CC=C(NC(=O)NC4=CC=CC=C4)C(=O)N2C3)C=C1 |
C6H12O6 | OC1[C@@H](O)[C@@H](O)[13CH](O)[C@H](O)[C@H]1O |
C30H48O8 | C[C@@H]1OC(=O)[C@H](C)[C@H](O)C[C@H](O)CCC[C@H](O)C[C@H](O)C[C@H](O)C[C@H](O)/C=C/C=C/C=C/C=C/C=C/[C@@H]1C |
C20H26O4 | C/C=C(/C)C(=O)[C@@H]1C=C(C)CC[C@@]23OC(=O)[C@H](C)[C@@H]2CC(=O)[C@]13C |
C26H31NO4 | COC1=CC2=C(C(OC)=C1C1=CC=C(OC)C3=C(OC)C=C(C)C=C13)[C@@H](C)N[C@H](C)C2 |
C34H54N6O9 | CC(C)C[C@@H](NC(=O)[C@H](O)CC1=CC=CC=C1)C(=O)N1[C@H](C(=O)NCCCCNC(=N)N)C[C@@H]2CC[C@@H](OC3OCC(O)C(O)C3O)C[C@@H]21 |
C35H34O10 | COC1=C(OC)[C@]2(OC)C3=C(O)C(OC)=C4O[C@@H](C5=CC=CC=C5)C[C@H](OC)C4=C3O[C@@]23O[C@@H](C2=CC=CC=C2)CC=C3C1=O |
C29H50O | CC[C@H](/C=C/[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C30H42O6 | C[C@@H]1C(=O)C[C@@H](C(C)(C)O)O[C@@H]2C[C@@]3(C)[C@@H]4CC=C5[C@@H](C=C(O)C(=O)C5(C)C)[C@]4(C)C(=O)C[C@]3(C)[C@H]12 |
C28H42N4O12 | CC(=O)O[C@H]1C[C@](OC(C)=O)(C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)C[C@H](OC(C)=O)[C@@H]1OC(C)=O |
C13H11NO4 | COC1=CC=C2N=CC3=C(OCCOC3=O)C2=C1 |
C30H40N2O4 | CC1(C)C[C@H](N(CCN(C(=O)C2=CC=CC=C2)[C@H]2CCOC(C)(C)C2)C(=O)C2=CC=CC=C2)CCO1 |
C24H18N4O3 | CC(C)N1N=CC2=C(C3=CC4=CC=CC=C4NC3=O)C3=C(N=C21)C1=CC=C(O)C=C1O3 |
C19H17N5O2 | COC1=CC=CC2=C(C)N=C(NC3=NC(=O)C4=CC=CC=C4N3C)N=C12 |
C20H23NO7 | COC1=CC2=NC3=C(C=CO3)C(OC)=C2C=C1OC[C@@H](OC(C)=O)C(C)(C)O |
C23H24N6O3 | O=C1N[C@@H](CCC(=O)N2CCCC(C3=NN=C4C=CC=CN34)C2)C(=O)NC2=CC=CC=C12 |
C23H33N3O4S | CC(C)C1=CC=C(NC(=O)O[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)NC2CCCCC2)C=C1 |
C20H30O | C=C[C@@]1(C)CC[C@H]2C(=CC[C@@H]3[C@]2(C)CCC[C@@]3(C)C=O)C1 |
C17H12O6 | COC1=CC(=O)C2=C(C=C(C)C3=C(O)C(O)=C(C=O)C=C23)C1=O |
C25H25NO6 | COC1=CC=C(CNC(=O)CCC2=C(C)C3=CC4=C(C=C3OC2=O)OC=C4C)C=C1OC |
C27H38O4 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@@H]3[C@H]4CCC5=CC(=O)CC[C@]5(C)[C@@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C |
C58H92O28 | C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@@H](OC(=O)[C@@]56CCC(C)(C)C[C@@H]5C5=CC[C@H]7[C@@]8(C)C[C@@H](O)[C@H](O[C@H]9O[C@@H](C(=O)O)[C@@H](O)[C@@H](O)[C@@H]9O)[C@](C)(CO)[C@@H]8[C@@H](O)C[C@@]7(C)[C@@]5(C)CC6)OC[C@@H](O)[C@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
C8H8N2 | CC1=CC=C2N=CNC2=C1 |
C41H74NO7P | CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC=CCCCCCCCCCCCCCCCC |
C17H19N5O4 | COC1=CC=C(CCN2C(=O)N[C@@H](CC(=O)NC3=NC=CN3)C2=O)C=C1 |
C65H126O6 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C10H19NO | CC[C@]1(C)CC(=O)CC(C)(C)N1 |
C39H49N3O8 | COC1=CC=C(C2CCCN2C(=O)CCCCCNC2=CC=C3C(=CC2=O)[C@@H](NC(C)=O)CCC2=CC(OC)=C(OC)C(OC)=C23)C(OC)=C1 |
C55H106O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C29H40O10 | C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@@]3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12COC(C)=O)COC(=O)C3 |
C57H110O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC |
C14H18O3 | CC[C@@]1(C)C2=C(C=C[C@@H]1O)C(=O)C(C)=C(C)O2 |
C53H102O6 | CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C21H24O12 | C[C@H]1O[C@@H](O[C@]23OC[C@H](O)[C@H]2OC(=O)[C@@]32OC(=O)C[C@@H]2C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@H]1O |
C13H15NO2 | CCC1=C(O)NC2=CC(C)=CC(C)=C2C1=O |
C29H38N2O5 | CCCCCCCC(=O)CC(=O)CCC1=CC(OC)=C(O)C([C@H]2C3=CC=[NH+]C(N)=C3C=C[C@H]2CO)=C1 |
C14H26N4O7 | N[C@@H](CCC[C@H](NC(=O)[C@@H](N)CCC[C@H](N)C(=O)O)C(=O)O)C(=O)O |
C30H44O6 | CC(C)CCC[C@](C)(O)C1=CC=C(COC(=O)C2=CC=C([C@@](C)(O)CCCC(C)C)C(O)=C2)C=C1O |
C16H14O8 | COC(=O)[C@@]1(O)C(=O)C=C2C3=CC(OC)=CC(O)=C3C(=O)O[C@]21C |
C40H62O9 | CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)[C@@H](C)C(C)C)[C@@]3(O)[C@H](O)C(COC(C)=O)=C[C@@H](C4=O)[C@@H]1C2(C)C |
C22H39NO3 | CCCCCC[C@@H]1OC[C@@]2(COC(=O)NC(C)C)[C@H](C)C=C(C)[C@@H]1[C@H]2C |
C18H33N3O4S | CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC1 |
C30H48O3 | C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5[C@H](O)C[C@]43C)[C@@H]12 |
C32H44O14 | CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](OC(C)=O)[C@@]3(C)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(=C1C)C2(C)C |
C20H25NO6 | COC1=CC=C2C(C)=C(CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)OC2=C1C |
C57H106O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC |
C17H22O6 | CC(=O)OC1C[C@H](O)/C(C)=C\CC2=C(CO)C(=O)O[C@@H]2/C=C\1C |
C18H21N5O2 | CN1C(=O)C2=C(N=C3N(CCCC4=CC=CC=C4)CCN32)N(C)C1=O |
C10H19N3O3 | COC(=O)[C@H]1CN(C(=O)NC(C)C)CCN1 |
C23H33N3O3 | O=C(NC1=CC=C2[C@@H]3C[C@@H](CN(C4CCOCC4)C3)CN2C1=O)C1CCCCC1 |
C16H16Cl2O5 | C[C@H]1CCC/C=C/C(=O)C2=C(O)C(Cl)=C(O)C(Cl)=C2CC(=O)O1 |
C55H106O6 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C12H18O3 | CC[C@H](C)CCC1=CC(O)=C(C)C(=O)O1 |
C24H29N3O4 | COC1=CC=C(C(=O)N2C[C@@H]3C[C@H](C2)C2=CC=C(NC4CCOCC4)C(=O)N2C3)C=C1 |
C92H144O41 | C=C[C@](C)(O)CC/C=C\C(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](OC[C@@H]2O[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](CO[C@H]8OC[C@@H](O)[C@@H](O)[C@@H]8O[C@H]8OC[C@H](O)[C@@H](O)[C@@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H]1OC(=O)/C=C\CC[C@@](C)(O)C=C |
C26H30O14 | COC1=CC(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C(C(=O)O)[C@H]4C=C[C@](O)(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O |
C17H24O5 | C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12 |
C29H46O3 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC(=O)[C@@H]3[C@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 |
C49H94O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC |
C28H35N3O5 | CN1C(=O)[C@]23C[C@@H]4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(O)=NC1=C5C=CC2=C1OC=CC(C)(C)O2 |
C53H82O23 | C=C(C)CCC[C@]1(C)OC(=O)[C@]23CC=C4[C@@H](CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]2(C)CC(=O)[C@@H]31 |
C38H54O15 | CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC=C3[C@@H]2C[C@H](O)[C@@]2(C)[C@@H]4C(CC(=O)C=C(C)C)C(=O)O[C@H]4C[C@]32CO)[C@]1(C)C(=O)OC(O)C1OC(O)C(O)C(O)C1O |
C20H26O4 | C[C@@H]1CC[C@@]23COC(=O)C2=CCC[C@H]3[C@]1(C)CCC1=CCOC1=O |
C30H29N3O3 | CCOC1=CC=C(N2C(=O)[C@@H]3CC4=C(NC5=CC=CC=C45)C(C4=CC=C(C(C)C)C=C4)N3C2=O)C=C1 |
C20H25N3O5 | CN1C=CC=C1C(=O)O[C@H]1C[C@H]2C[C@H](OC(=O)C3=CC=CN3C)[C@@H](C1)[N@+]2(C)[O-] |
C44H84O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC |
C23H18N2O5 | O=C(COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1)NCC1=CC=CC=N1 |
C23H19ClN4O6 | NC(=O)CC1NC2(C(=O)NC3=C(Cl)C=CC=C32)[C@@H]2C(=O)N(CC3=CC=C4OCOC4=C3)C(=O)[C@H]12 |
C23H32N4O2 | CCN1C2=CC(C)=CC=C2N2C=CC=C2C12CCN(C(=O)NCCCOC)CC2 |
C19H24N2O | CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)C1=CC=NC2=CC=CC=C12 |
C23H21N3O7 | COC1=C(C=C2C(O)=NC(=O)N=C2O)C(CCN(C)C(=O)C2=CC=CC=C2)=CC2=C1OCO2 |
C45H90NO8P | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C22H33NO5 | CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C |
C33H40N4O6 | COC1=CC2=C(C3=CC=C(N[C@@H](CC(C)C)C(=O)NCC4=CC=CC=N4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C30H26N2O6 | COC1=CC=CC2=C1O[C@H](C1=CC=C(OC)C(OC)=C1C(=O)O)N1N=C(C3=CC=C4C=CC=CC4=C3)C[C@H]21 |
C19H24N2O4 | COC1=CC=C(C2=NOC(C(=O)NC3CCCCC3)=C2[C@H](C)O)C=C1 |
C67H120O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C20H20O4 | CC(C)=CCC1=CC2=C(C=C1O)O[C@H]1C3=CC=C(O)C=C3OC[C@@H]21 |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C |
C25H36O6 | C/C=C(/C)C(=O)OC/C=C(/C)C(=O)O[C@@H]1CC[C@H]2[C@H](O)C(=O)C(=C(C)C)C[C@]2(C)[C@H]1C |
C23H27N3O4 | CCCNC(=O)N1C[C@@H]2OC3=CC(C4=CC=CC(OC)=C4)=CC=C3C(=O)N(C)[C@@H]2C1 |
C85H154O17P2 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C22H16Cl4N2O4 | O=[N+]([O-])C1=CC([N+](=O)[O-])=C([C@H](Cl)[C@H](Cl)C2=CC=CC=C2)C=C1[C@H](Cl)[C@H](Cl)C1=CC=CC=C1 |
C30H46N2O3 | C[C@H](CCC(=O)NCC1=CC=NC=C1)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
C26H29NO7 | CN(C[C@H](O)CO)C(=O)COC1=CC2=C(CCC(C)(C)O2)C2=C1C(C1=CC=CC=C1)=CC(=O)O2 |
C18H36O3 | CCCCC[C@H](O)CCCCCCCCCCCC(=O)O |
C20H36O2 | C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O |
C22H23N3O4 | COC1=CC=CC=C1CN1C(=O)N[C@@H](CC(=O)N2CCC3=CC=CC=C3C2)C1=O |
C49H94O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC |
C17H25NO2 | CCC[C@H](O)C1=CC(C)=CC=C1/C=C/CCCC(N)=O |
C20H26O5 | C/C=C(\C)C(=O)O[C@@H]1C2=C(OC=C2C)C(=O)[C@H]2CCC[C@@](C)(O)[C@]21C |
C66H128O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC |
C57H110O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
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