formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C23H28N4O4 | NC(=O)CC[C@H]1N[C@]2(C(=O)NC3=CC=CC=C32)[C@@H]2C(=O)N(C3CCCCCC3)C(=O)[C@@H]21 |
C32H41N5O6 | COC1=CC=CC=C1CNC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)C1CCN(C(=O)CNC(=O)OC(C)(C)C)CC1 |
C6H8O5 | O=C(O)C1=C[C@H](O)[C@@H](O)CO1 |
C27H31NO6 | CC[C@H](C)[C@H](NC(=O)[C@H](C)OC1=CC=C2C(C)=C(CC3=CC=CC=C3)C(=O)OC2=C1C)C(=O)O |
C23H34N2O5 | COCCCN(C[C@H]1CCCN2CCCC[C@H]12)C(=O)COC1=CC=C2OCOC2=C1 |
C21H25N3O4S | CC1=C(CN2C(=O)CO[C@H](C3=CC=C(NC(=O)C4CCC4)C=C3)[C@H]2CO)SC=N1 |
C15H16N2O2 | CC1(C)[C@@H]2CC(NC(=O)C3=CC=CC=N3)=C(C=O)[C@@H]21 |
C11H8O3 | O=C1C=C(O)C=C(C2=CC=CC=C2)O1 |
C15H24O6 | CCCC[C@@H](/C=C\[C@@H]1OC(=O)C[C@@H](OC)[C@@H]1O)OC(C)=O |
C44H80O20 | CCCCC[C@H](CCC[C@H](O)[C@H](O)CCCCCCCCCCCCC[C@H](O)C(=O)O)OC1OCC(O)C(O)C1OC1OCC(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O |
C28H32O10 | COC1=C(C)C=CC2=C1C(=O)C1=C(C=C3C[C@@](C)(O)C[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]4O)C3=C1O)C2=O |
C60H116O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC(C)C |
C25H26ClN3O2 | CC1=CC=C(N2N=C(C)C([C@H]3C=C[C@@H](OC(=O)NCC4=CC=CC=C4)C3)=C2C)C=C1Cl |
C68H82N6O16 | CNC[C@H]1C[C@@H]2C[C@@]3(CCO[C@@H](CNC)C3)[C@H]3C[C@@H]2[C@@](O)(C1)C1=C3C=CC(CC2=C(O)C3=C4C(=O)C5=C(C3=O)C(CO)=CC(OC(C)=O)=C5/C=C/C3=CC(=CC=C3)C[C@H](O)CC[C@@H](N)C#CCC4=C2O[C@H]2O[C@@H](C)[C@@H](O)C(O)(O)[C@H]2OCCN=C(N)N)=C1C=O |
C47H76O17 | C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(CO)[C@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C28H30O6 | COC1=CC=C(C2=C(CC=C(C)C)C(=O)C3=C(OC)C=C4OC(C)(C)C=CC4=C3O2)C(OC)=C1 |
C30H50O | C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C30H52O4 | CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C |
C30H40O8 | CC(=O)O[C@@H](C)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)C1=CC=CC=C1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O |
C18H26O7 | CCC[C@H]1OC(=O)[C@@H](OC(=O)/C=C/[C@@H]2O[C@H]2C)CC/C=C/[C@H](O)[C@@H]1O |
C10H12N2 | CNCC1=CNC2=CC=CC=C12 |
C37H54O10 | CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)CC(=O)[C@H]([C@H](C)CC(=O)[C@H]3OC3(C)C)[C@@]12C |
C20H29N3O3 | O=C(NC[C@H]1OC[C@@H](N(CC2CC2)CC2CC2)[C@@H]1O)NC1=CC=CC=C1 |
C26H23NO5 | COC1=CC=C([C@H](OC(=O)C2=CC=C(OC)C(OC)=C2)C2=NC=CC3=CC=CC=C23)C=C1 |
C52H100O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCC |
C56H108O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C13H22N2O3 | O=C(NC[C@H]1OC[C@@H](NCC2CC2)[C@@H]1O)C1CC1 |
C29H44N2O5S | CSC1=CC=CC(NC(=O)O[C@@H]2CC[C@]3(C)[C@H](CC[C@@H](O)[C@H]3CC(=O)N3CCC(C)CC3)[C@]2(C)CO)=C1 |
C45H74O20 | C[C@@H](CC[C@@]1(O)O[C@H]2C[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(=O)[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C35H46O15 | COC(=O)[C@H]1OC[C@]23[C@@H]1[C@](C)([C@]14O[C@@]1(C)[C@H]1C[C@@H]4O[C@@H]4OC=C[C@@]41O)[C@H](O)[C@@H]1OC[C@](C(=O)OC)([C@H](OC(C)=O)C[C@H]2OC(=O)CC(C)C)[C@H]13 |
C27H32N6O4 | COC1=C2OCOC2=CC2=C1[C@H](C1=NN=NN1C1=CC=CC(C(=O)NC3CCCCCC3)=C1)N(C)CC2 |
C22H26O6 | C=CCC1=CC(OC)=C2O[C@@H](C)[C@H](C3=CC(OC)=C(OC)C(OC)=C3)OC2=C1 |
C23H28O10 | C=C(C(=O)OC)[C@@H]1[C@@H](O)[C@H](OC(=O)[C@@]2(C)O[C@@H]2C)C(C)=C2C(=O)C=C(C)[C@]2(O)[C@H]1OC(C)=O |
C20H26O6 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/CO)[C@@H](O)[C@H](OC(=O)/C(C)=C\C)[C@@H]12 |
C22H28O6 | C/C=C/C1=CC(OC)=C(O[C@H](C)[C@H](O)C2=CC=C(OC)C(OC)=C2)C(OC)=C1 |
C20H36O4 | C[C@@H](CC[C@@H]1[C@@](C)(O)[C@H](O)C[C@@H]2C(C)(C)CCC[C@@]21C)CC(=O)O |
C25H26N4O5S | COC1=C2OCOC2=CC2=C1[C@@H](CN/C=C1\C(=O)NC(=S)N(C3=CC=C(C)C=C3)C1=O)N(C)CC2 |
C13H19NO3 | COC1=CC2=C(CCN(C)C2)C(OC)=C1OC |
C20H26O5 | C=C1[C@@H]2CC[C@@H]3[C@](C2)(C(=O)[C@@H](O)[C@@H]2C(C)(C)[C@@H]4CC(=O)[C@@]32CO4)[C@@H]1O |
C30H42O5 | CC(C)=CCC[C@@H](C(=O)O)[C@H]1C(=O)C[C@@]2(C)C3=C[C@H](O)[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C |
C19H23ClN4O2 | O=C(NC1=CN([C@H]2C[C@@H](CO)N(CC3=CC=CC(Cl)=C3)C2)N=C1)C1CC1 |
C49H94O6 | CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC |
C23H11BrO7 | O=C(OC1=CC=C2C(C3=CC4=CC(Br)=CC=C4OC3=O)=CC(=O)OC2=C1)C1=CC=CO1 |
C44H64O5 | COCCC1=CC=C(C[C@@H]2O[C@@]3(O)C[C@H]4CC[C@H]5C[C@]67CCC[C@@]8(CC[C@@]2([C@@H]4[C@]58C)[C@H]3C)[C@@]6(C)CC[C@@]2(C)CC[C@@](C)(C(=O)O)C[C@H]27)C=C1 |
C63H104O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC |
C35H39N3O11S2 | CC(C)[C@H]1CNC[C@]2(O)[C@H](OC3=CC=C4C(=O)[C-](C5=CC=C(O)C=C5)C(C(N)=O)=[O+]C4=C3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2OCSSC[C@@H]1C1=CCN=C1 |
C17H27NO2S | CC(C)[C@@]1(CCNC(=O)C2=CC=CS2)CCOC(C)(C)C1 |
C19H25N | CC1(C)C[C@@H]2C[C@@](C)(CN2CC#CC2=CC=CC=C2)C1 |
C25H28O7 | CC1(C)O[C@](O)(CC2=CCC[C@]34C[C@]23C(=O)O[C@H]4C2=COC=C2)C[C@@H]1[C@]1(C)C=CC(=O)O1 |
C23H20N2O8 | O=C(O[C@@H]1[C@H](OC(=O)C2=CC=CC=C2)[C@@H](CO)O[C@H]1N1C=CC(=O)NC1=O)C1=CC=CC=C1 |
C66H102O33 | CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@@]4(C)[C@]2(C)C[C@H]3O)O[C@@H]1C |
C52H100O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C |
C27H48O6 | C[C@H](CCCC(O)(CO)CO)[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@@]21C |
C26H25N3O5 | CC1(C)CCC2=C(C=C(OCC(=O)NC3=NC4=CC=CC=C4N3)C3=C2OC(=O)C2=C3CCC2)O1 |
C28H32O18 | COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C2=C1O |
C17H22O6 | CO[C@H]1CCC[C@H](C)OC(=O)CC2=CC(O)=CC(O)=C2C(=O)C1 |
C27H52O4 | CCOC(=O)CCCCCCCCCCCCCCCCCCCCCC(=O)OCC |
C25H39NO6 | CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](O)[C@@H]5[C@@]5(C[C@@H]6OC)OCO[C@]5(C[C@H]23)[C@@H]14 |
C35H52O5 | CC(C)=CC(=O)O[C@@H]1CC(C)(C)C[C@@H]2C3=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@]21C(=O)O |
C17H25NO5 | C[C@@H](OC(C)(C)C)[C@@H](C(=O)O)N(C)C(=O)OCC1=CC=CC=C1 |
C30H40N2O8 | CC(=O)OC1C[C@H](OC(C)=O)[C@]2(C)C1C(C)CC1OC(=O)C(CN3CCN(C(=O)C4=CC=CC=C4)CC3)[C@H]1C2O |
C14H10N4O2S | NC1=CC(N)=NC(SC2=CC(=O)C3=CC=CC=C3C2=O)=N1 |
C16H24O9 | C[C@H]1[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C=O)[C@H]2C[C@@H]1O |
C48H90NO8P | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C21H30N2O4S | COC1=CC=C(CNC(=O)[C@@H]2CN(S(=O)(=O)C3CC3)CC23CCCCC3)C=C1 |
C17H23N3O2 | CCC[C@H](C)[C@]1(CC)C(=O)N=C(NC2=CC=CC=C2)N=C1O |
C61H118O6 | CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C23H38N4O4S | COCCNC(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC3=C(N=C(NC(=O)CN(C)C)S3)[C@@H](C)[C@@H]2[C@H]1O |
C17H16O6 | COC(=O)CC1=C(CC(C)=O)C(=O)C2=CC=CC(OC)=C2C1=O |
C39H44O16 | C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C\C2=CC=CC=C2)[C@H](OC(=O)/C=C\C2=CC=CC=C2)[C@H]1O |
C16H24O2 | CC(C)=CCC1(CC=C(C)C)C[C@@H](O)C=CC1=O |
C31H28O14 | COC1=CC(C2=[O+]C3=CC(O)=CC4=C3C(=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C(C2=CC=C(O)C(O)=C2)O4)=CC(OC)=C1O |
C18H18Cl2N2O3 | COC(=O)C[C@H](CC1=CC=C(N)C=C1)NC(=O)C1=C(Cl)C=CC=C1Cl |
C73H116O38 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3O[C@H](C)[C@@H](O[C@@H]4OC[C@H](O)[C@H](O)[C@@H]4O)[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]3O)[C@@H](OC(=O)[C@]34CCC(C)(C)C[C@@H]3C3=CC[C@H]5[C@]6(C)CC[C@@H](O[C@@H]7O[C@@H](C(=O)O)[C@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@@H]8O)[C@H]7O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@@]3(C)C[C@H]4O)OC[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C37H54O6 | CO[C@@H]1[C@H](O)[C@@H]2[C@@H]3[C@@H](C)C(C)=CC[C@]3(C(=O)O)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](OC4=CC=C(O)C=C4)CC[C@]3(C)[C@@H]12 |
C28H41N3O2 | C=C[C@@]1(C)CC[C@](C)(C(C)C)C2=CC3=C4C(=CNC4=C21)C[C@@H](CO)NC(=O)[C@H](C(C)C)N3C |
C20H25N3O4S | CN1C=NC(S(=O)(=O)N2C[C@@H](COCC3CC3)[C@@H]3COC4=CC=CC=C4[C@@H]32)=C1 |
C38H54O5 | C=C[C@@H](CCCCC)OC(=O)[C@@H]1[C@@H]2C(=O)O[C@H]([C@@]3(C)[C@H](C)CC[C@@]4(C)C(C)=CCC[C@H]34)C[C@]2(C)[C@H]1C1=CC=C(OC)C=C1 |
C24H29N3O3 | O=C(CC1=CC=CC=C1)N1C[C@H]2C[C@@H](O)CN2C2(CN(CC3=CC=CC=C3O)C2)C1 |
C20H24O7 | C/C=C(\C)C(=O)O[C@@]12CC=C(CO)[C@@H]1[C@H]1OC(=O)[C@@H](C)[C@@H]1C(=O)[C@H]1O[C@]12C |
C48H40O31 | COC1=C(O)C=C2C(=O)O[C@H]3[C@@H](O)[C@H](O)[C@@H](COC(=O)C4=CC(O)=C(O)C(O)=C4OC4=CC5=C(C(O)=C4O)C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]4O[C@@H](OC(=O)C6=CC(O)=C(O)C(O)=C6)C(O)[C@@H](OC5=O)[C@@H]4O)O[C@@H]3C2=C1O |
C15H12O7 | O=C1C2=C(O)C=C(O)C=C2O[C@@H](C2=CC=C(O)C(O)=C2)[C@@H]1O |
C26H28N2O6 | COC1=CC2=C(CCC(C)(C)O2)C2=C1C(C)=C(CC(=O)NC1=CC=C(NC(C)=O)C=C1)C(=O)O2 |
C59H110O6 | CCCC/C=C\CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C29H35NO6 | CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1=CC(C)=CC2=C1C(C)=C(CC1=CC=CC=C1)C(=O)O2 |
C13H19NO2S | CN(C)C(=O)SCCCCOC1=CC=CC=C1 |
C63H106O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\C/C=C\CCCCC |
C17H16O3 | CC1=COC2=C(C)C3=C(C=C12)C1=C(CCCC1)C(=O)O3 |
C18H18N2O3 | COC1=CC=C(CCN2C(=O)C3=CC=CC=C3N(C)C2=O)C=C1 |
C39H46O11 | CC(=O)O[C@H]1[C@@H](OC(=O)C2=CC=CC=C2)[C@@]2(C)C3=CC[C@@H](C4=COC=C4)[C@]3(C)[C@@H](OC(C)=O)C[C@@H]2[C@@]2(C)[C@@H](O)C[C@@H](OC(C)=O)[C@](C)(C=O)[C@H]12 |
C25H28N2O4S2 | C[C@@]1(O)CCN(CC2=CC=C(S(C)(=O)=O)C=C2)[C@@H](C2=CC=CS2)[C@@H]1NC(=O)C1=CC=CC=C1 |
C33H26N2O6 | CC1=C(OC(=O)[C@H](CC2=CNC3=CC=CC=C23)NC(=O)OCC2=CC=CC=C2)C=CC2=C1OC(=O)C1=CC=CC=C12 |
C21H24O3 | CCCCCCCO[C@]1(C2=CC=CC=C2)OC(=O)C2=CC=CC=C21 |
C20H34O3 | C=C[C@](C)(O)CC[C@H]1C(=C)[C@H](OO)C[C@H]2C(C)(C)CCC[C@]12C |
C24H30O9 | CC(=O)OC[C@@]12[C@@H](O)C(=O)[C@]3(C)C4=C(C=CO4)CC[C@]3(C)[C@H]1[C@H](O)C[C@@H](OC(C)=O)[C@]21CO1 |
C12H17NO7 | N#C[C@@]1(OC2OC(CO)C(O)C(O)C2O)C=CC(O)C1 |
C51H76N10O13 | C=C1/C(O)=N/[C@H](C)/C(O)=N/[C@@H](CC(C)C)/C(O)=N/[C@@H](C(=O)O)[C@H](C)/C(O)=N/[C@@H](CCCCNC(=N)N)/C(O)=N/[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC(C)=O)[C@H](C)/C(O)=N/[C@@H](C(=O)O)CCC(=O)N1C |
C46H52N4O8 | CNCO[C@]1(CNCNC[C@H](C)O)CC2=C3C[C@@H]4C5=C(C=C[C@@H]4C4=CC6=CCN=C6C=C4)C(O)=CC=C5C3=C3O[C@@H](CO)CCC3=C2O[C@@H]1C1=CC=C(O)C(OC)=C1 |
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