formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C60H116O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC |
C20H34O2 | C=C[C@](C)(O)CC[C@H]1C(=C)[C@H](O)C[C@H]2C(C)(C)CCC[C@]12C |
C23H24N4O4 | COC1=CC=C(OC)C2=C1C=C(C(=O)NCCNC(=O)CC1=CNC3=CC=CC=C13)N2 |
C24H27NO6 | COC1=CC=CC2=C1OC(=O)C(C1=CC=C(OCC(=O)N[C@H](CO)CC(C)C)C=C1)=C2 |
C24H22N2O3 | COC1=CC=C(CNC(=O)[C@H]2CC3=CC=CC=C3N2C(=O)C2=CC=CC=C2)C=C1 |
C28H28N4O7 | CC(=O)O[C@H](C1=NC2=CC=CC=C2C(=O)N1[C@H]1C[C@@]2(OC1=O)C1=CC=CC=C1N1C(=O)C(C)N(O)[C@@H]12)C(C)C |
C27H30O17 | O=C1C(O[C@H]2O[C@@H](CO[C@H]3O[C@@H](CO)[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 |
C27H36O8 | CCC(=O)O[C@H]1CC/C(C)=C\[C@H]2OC(=O)C(C)=C2[C@@H](OC(C)=O)[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C |
C29H26O5 | COC1=CC=C2C(=C1)CCC1=CC=C(C=C1)OC1=CC(=CC(O)=C1O)CCC1=CC(O)=CC=C12 |
C19H27ClN2O7S | COC[C@H]1CCCN1C(=O)C[C@@H]1O[C@H](CNS(=O)(=O)C2=CC=C(Cl)C=C2)[C@@H](O)[C@H]1O |
C37H56O15 | CO[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C19H29N5O3 | CCN(CC)C(=O)[C@@H]1CCC[C@@H](NC(=O)C2=CN=CN=C2)CN(C)C(=O)C1 |
C6Cl6 | ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl |
C20H32 | CC(C)=CCC[C@@H](C)[C@@H]1CCC(C)=C2CC=C(C)[C@H]2C1 |
C25H27N3O5 | COC1=CC2=C(C=C1OC)CC(=O)N(CC(=O)NCCN1C=CC3=C(OC)C=CC=C31)C=C2 |
C24H28O10 | C[C@@H]1O[C@@H](O[C@@H]2CC[C@H](C3=CC=C4C(=O)C(O)=C(CC(=O)O)C(=O)C4=C3O)O[C@@H]2C)CC[C@@H]1O |
C23H22N2O8 | COC1=CC=C(C2=CC(=O)OC3=C(C)C(OCC(=O)NCC(=O)NCC(=O)O)=CC=C23)C=C1 |
C22H24N4O5 | COC1=CC=C(OC)C(NC(=O)[C@H]2C[C@H](CC(N)=O)N[C@]23C(=O)NC2=CC=CC=C23)=C1 |
C20H24BrN3O6 | COC(=O)[C@H]1CCCN1C(=O)C1=C[C@@H](NC(=O)NC2=CC=CC=C2Br)[C@@H](O)[C@H](O)C1 |
C31H48O5 | C=C(CC[C@@H](C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3)C(C)CO |
C53H56N2O10 | CNC[C@@H]1C[C@@H]2[C@@H]3C=C[C@@H](O)[C@]4(O)O[C@@H](C(=O)OC5=C(CO)NC6=CC=C7C=C8C=CC=CC8=CC7=C56)[C@H](O[C@@H]2[C@@]2(CC[C@H]5CC6(CCCC6)[C@@H]6C=CC7=CC(O)=CC=C7[C@]562)[C@@H]1O)[C@]34O |
C20H28N6O | CC1=NN2C(=C1)N(CC1CC1)C(=O)CC21CCN(CC2=CC=NN2C)CC1 |
C43H72O12S | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](CO[C@H]1O[C@H](CS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCCCCCC |
C22H22ClNO4 | CCOCCCN1COC2=CC=C3C(=O)C(C4=CC=C(Cl)C=C4)=COC3=C2C1 |
C87H164O17P2 | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C19H16N4O | N#CC1=CC=C2NC([C@H]3CCN(C(=O)C4=CC=CC=C4)C3)=NC2=C1 |
C21H28O4 | COC(=O)[C@H](C)C1=C([C@@]2(C)CCCC(C)(C)C2)C=CC2=C1C(=O)OC2 |
C41H60O9 | COC(=O)/C1=C\C=C(\C(C)C)CC/C(C(=O)O[C@H]2C=C(C(C)C)CCC3=CCC[C@@](C)(OC3=O)[C@H](O)CC[C@@]2(C)O)=C/CC[C@@]2(C)O[C@H]2CC1 |
C83H152O17P2 | 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)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C25H26N2O4 | O=C1OC2=C(CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C(O)=CC=C2C2=C1CCCC2 |
C23H31NO6 | CCC1=CC(=O)OC2=CC(C)=CC(OC(=O)CCCCCNC(=O)OC(C)(C)C)=C12 |
C26H34O10 | COC1=CC2=C(C=C1OC/C=C(\C)CC/C=C(/C)CO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)OC(=O)C=C2 |
C21H27N5O2 | O=C(CCCCCNC1=NC=CC=N1)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C39H70O5 | CCCCCC=CCC=CCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC=CCCCCCC |
C26H28O7 | COC1=C(C2=CC(O)=C(O)C(CC=C(C)C)=C2)OC2=C(CC=C(C)C)C(O)=CC(O)=C2C1=O |
C25H36O11 | COC(=O)CC1=CC(O)=C(/C=C/[C@]2(C)CC[C@H](C(C)(C)O)O2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C25H45N3O4 | COCCC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)NCCN3CCCC3)[C@H](O)[C@H]2[C@@H]1C |
C33H42O21 | C[C@@H]1O[C@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=C[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4C3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C17H20N2O3S | C[S@+]([O-])/C=C/C(=O)N[C@@H]1CCCN1C(=O)/C=C/C1=CC=CC=C1 |
C20H23NO7 | COC1=CC2=[NH+]C3=C(C=CO3)C(OC)=C2C=C1OC[C@@H](OC(C)=O)C(C)(C)O |
C15H19BrO | CC1=C(C)[C@]2(C=C/C(=C\Br)CC2)[C@@H](C)CC1=O |
C11H19N3O6S2 | N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O |
C18H40NO6P | CCCCCCCCCCCCCC[C@@H](O)[C@H](O)[C@H](N)COP(=O)(O)O |
C18H18O8 | COC(=O)C[C@H]1C2=C(O)C=C(O)C=C2O[C@H](C2=CC=C(O)C(O)=C2)[C@@H]1O |
C7H13NO2 | C[C@@H]1CCC[C@H](C(=O)O)N1 |
C12H20O11 | O=C1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)O[C@H](CO)[C@@H]1O |
C19H20N4O2 | CC1=CC=CC=C1CN1C[C@H](O)C[C@H]1C1=NC(C2=CC=CN=C2)=NO1 |
C27H42O5 | COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C |
C10H18O2 | C[C@@H]1CC[C@@H](C(C)(C)O)C(=O)C1 |
C18H22O10 | COC1=CC(/C=C/C(=O)O[C@@H]2[C@H](O)[C@@H](O)C[C@H](O)[C@H]2C(=O)O)=CC(OC)=C1O |
C12H16O8 | C=C(O[C@H]1C=C(C(=O)OC)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)OC |
C53H84N4O12 | C[C@]1(CO)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C6CCCCC6)[C@H](CC[C@]43C)[C@](C)(CO)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H]5C[C@@H]3[C@@H]([C@H](CCCN)C4=CNC=N4)NC(=O)[C@@H]3CO)[C@@H]2C1 |
C27H24N6O | CC1=CC(N=C[C@@H](C#N)C2=CC=C(C(C#N)=NC3=CC=C(N(C)C)C=C3)C=C2)=CC(C)=C1N=O |
C18H18O5 | O=C1OC[C@H](CC2=CC=CC(O)=C2)[C@H]1CC1=CC(O)=CC=C1O |
C27H28O11 | O=C(O[C@H]1[C@H](OC2=CC=CC=C2COC(=O)C2(O)C=CCCC2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)C1=CC=CC=C1 |
C20H29N3O2 | CC1=CC=C(CN2C[C@H]3CN(C(=O)CC(C)(C)C)CCN3C2=O)C=C1 |
C24H24O12 | COC1=CC(C(=O)OC[C@H]2O[C@@H](OC3=CC=C4C=CC(=O)OC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O |
C24H25NO6 | C[C@H](OC1=CC=C2C(=C1)OC(=O)C1=CC=CC=C12)C(=O)NC[C@H]1CC[C@@H](C(=O)O)CC1 |
C54H104O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
C11H12O3 | C[C@H]1C[C@H](O)C2=CC=CC(O)=C2C1=O |
C15H20O4 | C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)CC(C)=O)=CC[C@@H]12 |
C30H40O3 | C=C(C)[C@H]1CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5C(C)(C)C(=O)C=C[C@@]56C[C@@]46C=C[C@]23C)C(=O)O1 |
C20H21N3O4 | COC(=O)C1=CC=CC=C1NC(=O)N1C[C@@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C20H34O | C=C1CCC[C@@H](C)CC[C@@H]2[C@H]1C[C@]2(C)C[C@@H](O)C=C(C)C |
C23H23N3O5 | CC(C)OC(=O)C1=CC=C(NC(=O)[C@@]23CCC(=O)N2C2=CC=CC=C2C(=O)N3C)C=C1 |
C10H8N2O2 | O=C1CC2=CC3=C(C=C2N1)CC(=O)N3 |
C41H78O6 | CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC |
C29H48O | C/C=C(/CC[C@@H](C)C1CCC2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C)C(C)C |
C38H54O19 | CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C48H48O8 | C/C(CO)=C1\CCC2=CC=C(C=C2)[C@@H]2CC[C@@H](C3=CC=CC(CC4=CC=CC=C4)=C3)C[C@@H]2CC(=O)O[C@@H]2C3=C(C=CC4=C3OC(=O)C=C4)OC(C)(C)[C@H]2OC1=O |
C36H42O15 | CC(=O)O[C@@H]1[C@@H]2C(=O)[C@@H](OC(=O)/C=C\C3=CC=CC=C3)C[C@H](OC(C)=O)[C@@]2(CO)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(O)[C@@]3(C)OC[C@]2(C)[C@H]1CC3=O |
C18H20N2O2 | CCC(=O)NC1=CC=CC(C(=O)NCCC2=CC=CC=C2)=C1 |
C26H42O4 | C[C@@H](CCCCC1=CC=CC=C1)CCC[C@@H](C)C[C@]1(C)C[C@H](C)[C@H](CC(=O)O)OO1 |
C8H7Br2NO3 | N#CC[C@@]1(O)C=C(Br)C(=O)[C@H](Br)[C@H]1O |
C27H35NO6 | C/C=C/[C@@H]1[C@H]2C[C@@H](C)CC[C@@H]2C(C)=C[C@H]1C(=O)C1=C(O)C([C@]2(O)CC[C@@H](O)[C@@H]3O[C@@H]32)=CNC1=O |
C62H102O30 | C[C@@H]1CC[C@@]2(OC1)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]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]8O[C@@H](C)[C@H](O)[C@@H](O)[C@@H]8O)[C@@H]7O)[C@@H]6O[C@H]6O[C@@H](C)[C@H](O[C@H]7OC[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O)CC[C@@]5(C)[C@H]4CC[C@@]3(C)[C@@H]1[C@H]2C |
C28H26O8 | CO[C@@H]1O[C@H]2CO[C@H](C3=CC=CC=C3)O[C@@H]2[C@@H](OC(=O)C2=CC=CC=C2)[C@H]1OC(=O)C1=CC=CC=C1 |
C47H90O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C24H20O11 | COC1=C(C2=CC=C(OC(C)=O)C(OC(C)=O)=C2)OC2=CC(OC(C)=O)=CC(OC(C)=O)=C2C1=O |
C26H40O2 | C=C(CCC=C(C)C)[C@H]1C/C=C(/C(=O)OC)CC/C=C(/C)CC/C=C(\C)CC1 |
C16H18O5 | COC1=CC(O)=C2C(=O)C=C(C)OC2=C1C[C@H]1OC1(C)C |
C30H50O2 | C[C@H]1[C@H](C)CC[C@@]2(C)[C@@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O |
C23H26N4O5 | COC1=CC(NC(=O)CNC(=O)N2CCC3=C(C2)NC2=CC=CC=C32)=CC(OC)=C1OC |
C17H17NO3 | COC1=C2C=COC2=NC2=C3OC(C)(C)CCC3=CC=C12 |
C19H25NO5 | C=C1C(=O)O[C@H]2/C=C(/C)CC/C=C(/C=O)[C@H](NC(=O)C(C)C)[C@@H](O)[C@H]12 |
C33H34ClN3O9S | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(O)=C(C(CC(=O)NCCSCC1=C(C)NC=N1)C1=CC=C2OCOC2=C1)C(=O)C[C@H]3C |
C27H28Br4N6O7 | COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCCCOC1=C(Br)C=C(C/C(=N\O)C(=O)NCCC3=CN=CN3)C=C1Br)=NO2 |
C63H104O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC |
C8H16 | C[C@@H]1CCCC[C@H]1C |
C55H96O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCCCC |
C16H10N2O2 | CC1=CC=CC2=C1C(=O)N(C1=CC=C(C#N)C=C1)C2=O |
C34H50O3 | CC(C)CCC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C[C@@H]4O[C@]45C[C@H](OC(=O)C4=CC=CC=C4)CC[C@]5(C)[C@@H]3CC[C@@]21C |
C22H26ClN3O | CCN1CCC2(CC1)N=C(C1=CC=CC=C1)C[C@@H](C1=CC(Cl)=CC=C1O)N2 |
C59H114O6 | CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C18H15N5O3 | O=C(C[C@H]1NC(=O)C2=CC=CC=C2NC1=O)NC1=CC=C2NC=NC2=C1 |
C23H30O5 | COC1=CC(=O)OC(/C(C)=C/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@]3(C)O[C@H]32)=C1C |
C26H20O10 | O=C(/C=C/C1=CC=C(O)C2=C1C=CC1=CC(O)=C(O)C=C1O2)O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O |
C21H28O5 | CC1=CC(=O)C2=C(O[C@]3(C)CC[C@@H]4C(C)(C)[C@H](O)CC(=O)[C@@]4(C)[C@H]3C2)O1 |
C28H28N2O5 | COC1=CC=C2NC=C(CCNC(=O)CC3=C(C)C4=CC5=C(OC(C)=C5C)C(C)=C4OC3=O)C2=C1 |
C20H32 | C=C[C@@]1(C)CC[C@H](/C(C)=C/CCC(=C)C)C[C@@H]1C(=C)C |
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