formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C34H52O7 | CC(=O)OC[C@]12CC[C@H](O)C(C)(C)[C@@H]1CCC1=C2CC[C@]2(C)[C@@H]([C@H](C)[C@H](CC=C(C)C(=O)O)OC(C)=O)CC[C@@]12C |
C43H82O6 | CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C22H30N4O4S | CC1=CC(C)=CC(N2C(=S)N[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(=O)N4CCC(C(N)=O)CC4)[C@@H]32)=C1 |
C35H54O5 | C/C=C(\C)[C@@H](O)[C@H](C)[C@H](O)C/C=C(C)/C=C(\C)C/C(C)=C/C/C=C(\C)[C@@H](O)CC1=CC=C(CCCCC)C(=O)O1 |
C40H48O12S2 | CC1=C(C(=O)CCC2=CC=CC=C2)C(O)=C2C(O[C@@H]3O[C@H](CO)[C@]4(CC[C@@H]5CCC[C@H]6COC[C@H](CSSCO4)[C@@H]56)[C@H](O)[C@H]3O)=CC(C(=O)O)=CC2=C1O |
C15H22O5 | C/C(CO)=C1/CC[C@@]23CO[C@H](C2)[C@@](O)(C(=O)O)CC[C@H]13 |
C63H114O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C10H12O2 | CC(=O)CC1=CC(C)=CC=C1O |
C33H35NO8 | C[C@@]12[C@@H](OC(=O)C3=CC=CN=C3)[C@H](OC(=O)C3=CC=CC=C3)[C@](C)(O)[C@@](C)(/C=C/C3=CC(=O)OC3)[C@H]1CC=C[C@]2(C)O |
C26H32N2O4 | C[C@@]1(O)CCN(CC2=CC=C3OCOC3=C2)[C@@H](C2=CC=CC=C2)[C@@H]1NC(=O)C1CCCC1 |
C11H12N2S | C1=CC=C([C@@H]2CN3CCSC3=N2)C=C1 |
C29H21Cl2NO4S | O=C(O)[C@H](CC1=CC=CC=C1)N(CC1=CC=C(C2=CC3=CC=CC=C3O2)S1)C(=O)C1=CC=C(Cl)C=C1Cl |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C17H22N2O2 | CC1(C)[C@@]2(C(=O)NNC3=CC=CC=C3)CC[C@]1(C)C(=O)C2 |
C80H99NO9 | CN[C@@H]1CC2=C(C#C[C@@]34CC[C@@H](CC5=CC(=CC=C5)C5(CCCCC5)C5=CC(=CC=C5)CC[C@@H]5CC[C@]6(C5)C[C@]5(C=O)[C@H]7CC[C@]8(C3)[C@H]3C9=CC(=O)O[C@H]9[C@H]1C[C@H]3C[C@]8(O)[C@@]7(O)[C@H](O)[C@H]1C[C@H]3[C@H](C=CC[C@@H]3C3CCCC3)C[C@@H]([C@H]6O)[C@@]15O)C4)C=CC=C2CO |
C24H28N4O5 | CC(C)C[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)N1CC(=O)NC2=CC=CC=C21)C(=O)O |
C25H21N3O3 | COC1=CC=C(OC2=CC=NC(C3=CC=C(C(=O)NCC4=CC=CC=C4)C=C3)=N2)C=C1 |
C12H20O2S | CC(=O)SC(C)(C)[C@@H]1CC[C@H](C)CC1=O |
C41H64O12 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)C(=O)[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 |
C20H30O5 | C[C@@H]1C(=O)[C@@H](O)[C@H]2[C@@](C)(CO)CCC[C@]2(C)[C@@]1(O)CCC1=COC=C1 |
C19H25NO5 | CC[C@@H]1CC(=O)[C@H]2[C@@H](CC=C(C)[C@@H]2O)[C@]1(C)C(=O)C1=C(O)NCC1=O |
C26H32N6O4 | CN(C)C(=O)COC[C@@H]1C[C@H](N2C=C(NC(=O)C3CC3)C=N2)CN1CC1=CC(C2=CC=CC=C2)=NO1 |
C39H60O13 | CC(C)=C[C@@H]1[C@@H](C)[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C=O)O[C@H]1O |
C32H52O6 | CCC(O)CC(=O)O[C@@H]1C[C@H]2[C@]3(C)CC[C@H]4[C@](C)(CC)CCC[C@]4(C)[C@H]3C[C@@H](O)[C@]2(C)[C@@H](C=O)[C@@H]1C(C)=O |
C61H118O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC |
C15H24O3 | C[C@H]1C(=O)C[C@]2(O)C[C@@]3(O)CC(C)(C)C[C@H]3[C@]12C |
C24H24O9 | COC1=CC(C2=C(C(C)(C)O)C(=O)C3=C(O)C(C)=C(C)C(C(=O)O)=C3O2)=CC2=C1OCCO2 |
C21H26NO4 | COC1=CC=C(C[C@@H]2C3=CC4=C(C=C3CC[N+]2(C)C)OCO4)C=C1OC |
C14H17NO5 | C=C1[C@@H](O)[C@@]2(C(=O)N1OC)/C(=C\CC)C=CC(=O)[C@H]2O |
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 |
C34H27N5O8S | COC1=CC2=C(C=C(C(=O)N3C=CC4=C5C=C(C(=O)N6CCC7=C6C(O)=C(OC)C6=C7C=C(C(=O)SC)N6)NC5=C(O)C=C43)N2)C=C1O |
C21H29N3O2 | CC(C)N1C[C@]2(C)CN(C(=O)C3=CNC4=CC=CC=C34)C[C@](C)(C1)C2O |
C38H36O10 | COC1=CC=C([C@@H]2CC(=O)C3=C(O)C=C(O)C(CC4=C(O)C(CC=C(C)C)=C5O[C@@H](C6=CC=C(OC)C=C6)CC(=O)C5=C4O)=C3O2)C=C1 |
C19H25N5O3 | COCCCNC1=NC2=C(C(=O)N(C)C(=O)N2C)N1CC1=CC=C(C)C=C1 |
C26H44O8 | C=C1CC[C@H]2[C@@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C23H24O8 | COC1=CC2=C(C=C1OC)[C@]1(O)C(=O)C3=CC=C4O[C@@H](C(C)(C)O)CC4=C3O[C@@H]1CO2 |
C17H20N2O3 | CC1=CC=C2CN(C(=O)C3CC3)CC[C@H]3COC(=O)N3C2=C1 |
C21H32O12 | CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@]1(O)C1=CC=C(OC)C(O)=C1 |
C22H23NO3 | CCC1=CC(=O)OC2=C(C)C3=C(C=C12)CN(CCC1=CC=CC=C1)CO3 |
C28H24ClNO6S | CSCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)OC1=CC2=C(C=C1Cl)C(C1=CC=CC=C1)=CC(=O)O2 |
C29H39N3O5 | CCCCN1C(=O)[C@@H]2[C@H](C(=O)NC3=CC=C(OC)C=C3)[C@@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@H]1C |
C18H10Cl2N2O4 | O=C(C1=NO[C@H]2C(=O)N(C3=CC=C(Cl)C=C3)C(=O)[C@@H]12)C1=CC=C(Cl)C=C1 |
C22H31NO2 | C=C1[C@@H]2CC[C@H]3[C@]45C=NCC(C)(CCC4)[C@H]5CC[C@]3(C2)[C@@H]1OC(C)=O |
C23H30NO6 | COC1=CC=C([C@@H](O)C[C@@H]2C3=C(OC)C4=C(C=C3CC[N+]2(C)C)OCO4)C=C1OC |
C28H34O7 | CCCCCC[C@@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C4=C(C)C[C@H](O)CC4=O)OC=C3[C@@H]12 |
C25H26N4O5 | COC1=CC=C(C(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC2=NC=CC(C3=CC=C(OC)C=C3)=N2)C=C1 |
C14H18N2O6S | CC(=O)NCC[S@@+]([O-])C1=C(C(=O)O)N2C(=O)/C(=C(\C)CO)[C@H]2C1 |
C39H37N5O12 | [NH-]C1=NC(=O)C2=NC=[N+](C3=CC=CC=C3[C@H]3C4=CC5=C(C(=O)C6=CC=CC=C6C5=O)C(OCCO)=C4O[C@H]4O[C@@H](COC[C@@H]3CCCO)[C@H](O)[C@@H](O)[C@@H]4O)C2=N1 |
C55H100O6 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C24H25N3O4 | COC1=CC=C2NC3=C(CN(C(=O)C4=CC5=C(OC)C=CC(OC)=C5N4C)CC3)C2=C1 |
C47H67NO12S2 | CCOC(=O)CCC1=C2O[C@@H]3O[C@@]4(CSS[C@@]5(CCC6(CCCC6)C5)[C@H](CC[C@@H](C)CCC[C@H]4O)NCCOC2=C2OC=CC2=C1)[C@]1(O)C[C@@H]2C=C[C@H](O)[C@H](CO)[C@H]2C3(O)[C@H]1O |
C17H30O4 | CCC/C=C/[C@]1(CC)C[C@H](CC)[C@](O)(CC(=O)OCC)O1 |
C52H100O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)C |
C20H32N4O4 | COC[C@H]1CCCN1C(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3CC3)CN12 |
C16H11NO2 | O=C1C=C(NC2=CC=CC=C2)C2=CC=CC=C2C1=O |
C30H52O3 | CC(C)(O)/C=C/C[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C |
C65H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC |
C26H34O7 | CC(=O)O[C@H]1C[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)C4=CC=CC=C4)[C@]2(C)[C@H]1OC(C)=O)C(C)(C)O3 |
C31H42O11 | C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1[C@H](OC(C)=O)CC[C@]21CO1)C1=CC(=O)OC1 |
C22H20O8 | CCOC(=O)[C@@H]1OC2=C(C(=O)OC3=CC=CC=C23)[C@H]1C1=CC(OC)=C(O)C(OC)=C1 |
C42H59N9O15S | CC(C)C1/N=C(\O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(CC2=CC=CC=C2)N2C(=O)C(CCC2O)/N=C(\O)C(CCCNC(=N)N)/N=C(/O)[C@@H](NC(=O)C(O)COS(=O)(=O)O)[C@@H](C)OC1=O |
C26H32N4O | CC1=C[C@@H](CNC2=CC=CC=[NH+]2)[C@H](C(C)C)C[C@H]1CC1=NN=C(C2=CC=C(C)C=C2)O1 |
C20H30O2 | C=C[C@]1(C)CC=C2[C@H](CC[C@@H]3[C@](C)(C(=O)O)CCC[C@@]23C)C1 |
C10H8O | OC1=CC=C2C=CC=CC2=C1 |
C26H38N4O2 | CC1=C[C@@H](CN2CCOCC2)[C@H](C(C)C)C[C@H]1CC1=NN=C(C2=CC=C(N(C)C)C=C2)O1 |
C32H34N4O6S2 | COC1=CC2=C(C3=CC=C(NCCCC(=O)NC4=NC(C5=CC=CS5)=CS4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C21H20O7 | O=C(OC[C@]1(O)[C@H](O)C=C[C@H](OC(=O)C2=CC=CC=C2)[C@H]1O)C1=CC=CC=C1 |
C23H24O12 | COC1=CC(C2=[O+]C3=CC(O)=CC(O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)=C3C=C2O)=CC(OC)=C1O |
C16H19NO4 | O[C@@H]1[C@@H]2C3=CC4=C(C=C3CN3CC[C@@H](C[C@@H]1O)[C@@H]23)OCO4 |
C27H35NO12 | C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1CC2=C(C=CC(O)=C2O)CN1C(C)=O |
C16H20N2O3 | CC1=CC(=O)OC2=CC(NC(=O)[C@@H](N)CC(C)C)=CC=C12 |
C56H108O6 | CCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C63H122O6 | CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C32H48N2O4 | COC1=CC=C(CC[N+](C)(C)[O-])C=C1[C@H]1C=C(C)C[C@H](C2=CC(CCN(C)C)=CC=C2OC)[C@H]1C(C)(C)O |
C41H64O9 | COC(=O)[C@]12CC(=O)[C@H](C(C)C)CC(=O)[C@H](C)CCC[C@H](C)CC(=O)[C@H]1CC(C)=C1[C@@H](O)C[C@](C)(O)[C@@H]3CC[C@@](C)(O3)[C@@H](O)CC/C(C)=C/[C@@H]12 |
C26H36O8 | C=C1[C@@H]2[C@@H](OC(C)=O)OC=C([C@H](C/C=C(\C)COC(C)=O)OC(C)=O)[C@H]2CC/C(C)=C/C[C@H]1O |
C28H44O8 | C=C(C[C@@H](O)C(C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3[C@H](O)C[C@]12C)C(C)(C)O |
C26H33NO4 | CC1=C(C(=O)N2C[C@H](C)C[C@H](C)C2)OC2=CC=C3OC4(CCCCCC4)CC(=O)C3=C12 |
C58H112O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C29H48O | CC[C@@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C68H132O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C6H7N5O | CN1C(=O)NC2=C(N)N=CN=C21 |
C30H48O4 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
C17H20O | CC(C)=C1CC[C@@H](C)C(=CC2=CC=CC=C2)C1=O |
C30H35NO6 | C=C1C(C)=CC2=C[C@@H]3C[C@H](C)[C@@](O)(C(C)=O)[C@H](O)[C@H]3[C@@H](OC(C)=O)[C@]23C(=O)N[C@@H](CC2=CC=CC=C2)[C@H]13 |
C30H50O5 | CC(C)C(=O)CC[C@@]1(C)[C@@H]2CC[C@H](C)[C@@]1(CC[C@@]1(C)[C@@H](C)CC[C@@H]3OC(C)(C)[C@]4(O)CC[C@@]31O4)O2 |
C54H65N3O9S2 | CCC1=CC=C2C=CC=C(CCO)C2=C1CC1=C(OC)C(O)=CC=C1C[C@H](CC1=CNC=C1)[C@H](O)CC(=O)[C@H](CC1=CC=C(O)C2=C1CSSC[C@](C)(O)CNCO2)C1=CC(O)=CC(CNC)=C1 |
C14H18N2O5 | CC(C)C[C@H](NC(=O)NC1=CC=C(C(=O)O)C=C1)C(=O)O |
C40H63NO7 | CCCCC[C@H](O)/C=C/C1=C(\C[C@H](O)CO)[C@@H](CCCCCCC(=O)O)N[C@@H]([C@H](C)O)CC#CC2=C(CCCCCO)C=CC=C2CC1 |
C58H112O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC(C)C |
C27H30N2O5 | O=C1CC2(CCCCC2)OC2=CC(OCC(=O)N3C[C@@H]4C[C@H](C3)C3=CC=CC(=O)N3C4)=CC=C12 |
C19H22N4O3 | O=C(C[C@@H]1NC(=O)N(CCC2=CNC3=CC=CC=C23)C1=O)N1CCCC1 |
C27H28N4O4 | COC1=CC=CC(C2=CC=C3OC[C@H]4CN(C(=O)NC5=CC=CC=C5)CCN4CC(=O)NC3=C2)=C1 |
C16H25NO2 | C[C@@]12CCC[C@H]3[C@H]1[C@@](C)(CCC2)N1C(=O)OC[C@]31C |
C62H120O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC |
C31H46O9 | C=C1[C@H](O)CC[C@@]2(C)[C@H](OC(C)=O)[C@@H](OC(C)=O)C3=C(C)C[C@H](OC(=O)[C@H](C)CC)[C@H]([C@@H](OC(C)=O)[C@H]12)C3(C)C |
C15H24O | C=C(C)[C@H]1CC[C@H](C)[C@]2(O)CCC(C)=C[C@H]12 |
C27H44O | CC(C)C/C=C\[C@@H](C)[C@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C21H25N5O2 | CCN1N=CC2=C(NC3CCOCC3)C(C(=O)NCC3=CC=CC=C3)=CN=C21 |
C27H35NO6 | CC(=O)OC(C)(C)[C@H]1CC[C@](C)([C@H](O)COC2=CC=C(CCNC(=O)C3=CC=CC=C3)C=C2)O1 |