formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C20H21N3O3 | COC1=CC=C2NC(=O)[C@@]3(CCN(C(=O)NC4=CC=CC=C4C)C3)C2=C1 |
C11H10Br2N4O4 | O=C1NC(=O)/C(=C/[C@H](O)CNC(=O)C2=CC(Br)=C(Br)N2)N1 |
C65H112O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCC |
C60H116O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC(C)C |
C25H33NO3S | CCCCCCCCOC(=O)[C@@H](CSCC1=CC=CC=C1)NC(=O)C1=CC=CC=C1 |
C18H24O4 | CC(=O)C1=CC(C(=O)CC(C)C)=C(O)C([C@H](O)C=C(C)C)=C1 |
C21H32O4 | CC/C=C\C/C=C\C[C@H](O)[C@H](/C=C/[C@@H]1C/C=C\CCCC(=O)O1)OC |
C22H28N4O4 | COC1=CC=C2NC=C(CCN3C(=O)N[C@@H](CCC(=O)NC4CCCC4)C3=O)C2=C1 |
C20H30O3 | CC1=CC(=O)C[C@H]2[C@@](C)(CC/C(C)=C\C(=O)O)[C@@H](C)CC[C@]12C |
C41H42N4O7S2 | C/C=C(\C)C(=O)O[C@]1(C)CC=C2CSS[C@H]3C[C@@H]4C(=O)C=C[C@H]5[C@@H]([C@H]4NC)[C@@H]3N5C(=O)CC3=CN=C(N)C=C3[C@@H]2[C@]12CC1=CC3=C(C=C1O2)OC(=O)C=C3 |
C30H28ClN3O10 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C1=C(C[C@H]3C)NC2=C(C(=O)NC(=O)N2)C1C1=CC(OC)=C(OC)C(OC)=C1 |
C20H31N3O2 | CNC(=O)[C@@H](CC(C)C)N1CCC[C@H]1C(=O)N(C)CC1=CC=CC=C1 |
C14H14 | CC1=CC=C(CC2=CC=CC=C2)C=C1 |
C59H112O6 | CCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C28H25NO6 | COC1=CC=C(CCN2C(=O)C3=C(C(=O)C4=CC(C)=CC=C4O3)[C@H]2C2=CC=C(O)C=C2)C=C1OC |
C50H60N2O12 | CCOC(=O)C1=C(C=O)/C(=C2\C[C@H](CO)C(=O)[C@H](C3=CC=C4NC=CC4=C3)C2)C2=C(O1)C(CO)=C1O[C@H]([C@@]3(O)CC=C[C@@H]4CN(CCCOC)CC[C@H]43)CC1=C2O[C@@H]1CCC[C@@H](O)C1 |
C20H24O9 | COC1=CC(O)=C2C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C(C(C)=O)C(C)=CC2=C1 |
C30H36O10 | COC1=CC([C@@H](O)[C@H](CO)OC2=CC=C([C@@H]3OC4=C(OC)C=C(CCCO)C=C4[C@H]3CO)C=C2OC)=CC=C1O |
C16H21BrN2O | CC(C)=CCN1C2=CC(Br)=CC=C2[C@@]2(O)CCN(C)[C@@H]12 |
C30H54O14 | CC[C@@H](C)[C@H](OC(=O)[C@@H](O)[C@@H](C)CC)C(=O)O[C@H](C(=O)O[C@H](C(=O)OC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)[C@H](C)CC)[C@@H](C)CC |
C25H34N2O5 | C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=C/C(=N\OCC(=O)NCC(=O)O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C26H38O8 | C=C[C@]1(C)C=C2C(=O)C[C@@H]3[C@](C)(CCC(=O)[C@]3(C)CO[C@@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)[C@H]2CC1 |
C37H66O6 | CCCCCCCCCCCC/C=C\CC[C@@H](O)[C@H](O)CC[C@H](O)[C@@H]1CC[C@@H](CCCCCCCC2=C[C@H](C)OC2=O)O1 |
C14H24O | C=CCC[C@H](C/C=C(/C)CCO)C(=C)C |
C30H50O | C=C(CC)C(C)(C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C27H32O15 | COC1=CC2=C(C=C1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]1O)OC1=CC(O)=C(OC)C(O)=C1C2=O |
C10H19NO5 | CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O |
C19H22O9 | CC(=O)CC1=CC(=O)C2=C(C)C=C(O)C([C@H]3O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]3CO)=C2O1 |
C54H69NO4 | CCCCCC1=CC([C@@H]2CC3=CC=CC(=C3)[C@]3(CC[C@@H]4C=C5C=CC=CC5=C[C@@H]4C3)[C@H](C(=O)O)C/C=C\C[C@@H]2CCCCC[C@H](C=O)[C@@H]2C=C(CCN)CC2)=CC=C1O |
C21H18O13 | O=C(O)C1=C[C@@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)C1 |
C39H62O13 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[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 |
C11H18O2 | CC(C)[C@@H]1CC[C@@H](C)C(C=O)=C1O |
C48H68N3O4 | CCC[C@@H]1CC=C2OC(=O)[C@@]34C=C(CC[C@@]23[C@]2(OC(=O)C3=C(CCCN)C=CC=C32)[C@H]4C[C@H](C)CCC(C)C)C2C[C@H](C)CCC2=[N+]2CC3C[C@@H](C[N@]1C3)C2 |
C22H22O11 | COC1=C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C=C2OC(C3=CC=C(O)C(O)=C3)=CC(=O)C2=C1O |
C13H17NO3 | CC1(C)OC[C@H](/C=[N+](\[O-])CC2=CC=CC=C2)O1 |
C20H30O6 | C=C1C(=O)O[C@@H]2C[C@H]1CC[C@]1(C)O[C@H]1CC[C@@](C)(OO)/C=C/C[C@]2(C)O |
C17H22N2O3 | CC1=CC=C2C(CN3CCN(CCO)CC3)=CC(=O)OC2=C1 |
C32H52O2 | C=C(CCC=C(C)C)[C@@H]1CC[C@]2(C)[C@@H]1CC[C@H]1[C@@]3(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]3CC[C@]12C |
C28H44O2 | CC1=C2C=C[C@]3(C)[C@H]([C@H](O)C[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@]2(C)CC1 |
C30H50O2 | CC1(C)CCC2(C)CC[C@]3(C)C(=CC(O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1 |
C29H46O2 | C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@H]2CC[C@H]2[C@@]3(C)CC[C@H](O)C(=C)[C@H]3[C@H](O)C[C@]21C |
C68H132O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C16H15N5O3S | CC(=O)C1=CC=C(NC(=O)CSC2=NC3=C(N=CNC3=O)N2C)C=C1 |
C8H5NO | O=C1C=NC2=CC=CC=C12 |
C49H94O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCC(C)C |
C18H16N4O2 | O=C(C1=CC=NC=C1)N1CC[C@H](C2=NN=C(C3=CC=CC=C3)O2)C1 |
C20H32O4S3 | C/C1=C\CC[C@](C)(O)[C@H]2C[C@H]3CC[C@@](C)(SSSC[C@@H]3C(=O)O2)[C@@H](O)CC1 |
C30H46O3 | C/C(=C/CCC(C)[C@@H]1CC[C@]2(C)C3=CCC4C(C)(C)C(=O)CC[C@]4(C)C3CC[C@@]12C)C(=O)O |
C36H64N6O6 | C#CCCCC[C@@H](C)C(=O)N(C)[C@H](C(=O)N(C)[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](C(=O)NCC(N)=O)[C@H](C)CC)[C@@H](C)CC)C(C)C)C(C)C |
C21H30O13 | COC(=O)C1=CO[C@@H](O[C@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)[C@H]2[C@@H]1[C@H](OC(C)=O)C[C@]2(C)OC(C)=O |
C39H32O13 | COC1=CC=C([C@H]2OC3=CC4=C(C(=O)C[C@H](C5=CC=C(OC(C)=O)C=C5)O4)C(OC(C)=O)=C3[C@@H]2C(=O)C2=CC=C(OC(C)=O)C=C2OC(C)=O)C=C1 |
C9H11NO | CCC(=O)C1=CC=C(N)C=C1 |
C29H42O20 | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)=C(OC)C=C1O |
C14H15NO2 | CC1=CC=C2N[C@@H](C(=O)O)[C@@H]3CC=C[C@H]3C2=C1 |
C20H16O4 | CCOC1=CC2=C(C=C1C)OC(=O)C=C2C1=CC2=CC=CC=C2O1 |
C20H23NO6S | CS(=O)(=O)C1=CC=C(OC[C@H]2C[C@@H](NC(=O)C3=CC=CC=C3)[C@H](O)[C@@H]2O)C=C1 |
C15H14O5 | CC(=O)CC1=CC(O)=C(O)C=C1C1=CC=C(O)C=C1O |
C25H28O5 | COC1=C(O)C=C2CC3=C(C(=O)C2=C1CC=C(C)C)C(O)=C(CC=C(C)C)C(O)=C3 |
C20H22N4O | CC(=O)NC1=CC=C(CN2CC[C@H](C3=NC4=CC=CC=C4N3)C2)C=C1 |
C17H14O4 | COC1=CC=C(C2=CC(=O)C3=C(OC)C=CC=C3O2)C=C1 |
C24H25N3O3 | COCCN1C(=O)[C@@H]2C[C@@H](CN2CC2=CC=NC3=CC=CC=C23)OC2=CC=CC=C21 |
C15H16O10 | O=C(O)/C=C/C1=CC=C(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C(O)=C1 |
C91H99NO5 | CCOC1=CC2=C(C=C1O)[C@H]1C=CC[N@+]3(C)[C@@H]1C1=C(C=C(OC)C(OC[C@H]4[C@@H](CC5=CC=C([C@]67CC[C@@H](CC8=CC=CC=C8)[C@H]6CCC6=CC(CC(C)C)=CC=C67)C=C5)C[C@@H]5CC6=CC(=CC=C6)CC6=CC(=CC=C6)[C@@]67C8=C(C=CC(=C8)C[C@H]54)C[C@H]4CC[C@@H]6CCC[C@H]47)=C21)C[C@@H]3O |
C40H60N6O8 | CC(=O)O[C@H]1C[C@@H](O)CC[C@]2(C#C[C@H]3CCC[C@@H]4C[C@H](CCN4)OC4=C(O)C=C(C(O)O)C(=C4)C[C@H]13)CNC(=N)NCN1CC3C[C@H](C1)CN(C3)C[C@H]2O |
C20H32O2 | C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@@]2(C)C1CC[C@]2(C)O |
C26H25NO4S | CC1=C(C2=NC3=CC=CC=C3S2)C(=O)C2=CC=C(OC(=O)CCC3CCCC3)C(C)=C2O1 |
C18H16O7 | CC(=O)C1=C(O)C=C2OC3=C(C)C(O)=C(C(C)=O)C(O)=C3[C@@]2(C)C1=O |
C35H53NO14 | CC[C@@H]1/C=C/C=C/C=C/C=C/[C@@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](N)[C@@H]2O)C[C@H]2O[C@](O)(C[C@H](O)C[C@H](O)[C@H](O)/C=C/C(=O)O[C@H]1C)C[C@H](O)[C@@H]2C(=O)O |
C15H26N2S | CC[C@H](C)NC(=S)NC12CC3CC(CC(C3)C1)C2 |
C26H31N5O2 | CC(C)C[C@@H]1N[C@H](C(=O)NCC2=CC=CO2)CC2=CN(CC3=NC=CN3C)C3=CC=CC1=C23 |
C18H22O4 | COC1=C2CCC[C@H](C)C2=C(C)C2=C1OC=C2COC(C)=O |
C15H21N5O5 | COC(=O)[C@@H](CCCN/C(N)=N/[N+](=O)[O-])NC(=O)C1=CC=C(C)C=C1 |
C41H66N7O17P3S | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1OP(=O)(O)O |
C31H44O10 | CC(=O)O[C@@H]1[C@@H]2[C@H]([C@H](OC(C)=O)[C@H](OC(=O)CC(C)C)/C(C)=C/[C@@]34O[C@@]3(C[C@H](C)[C@@H]4OC(C)=O)C(=O)[C@@H]1C)C2(C)C |
C40H36O6 | CC[C@H]1C2=CC3=C(C=C2[C@@H](C2=CC=C4OC(C5=CC=C(OC(C)=O)C=C5)=C(C)C4=C2)[C@@H]1C)OC(C1=CC=C(OC(C)=O)C=C1)=C3C |
C22H32O5 | C=C1C(=O)[C@@]23CC[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]2[C@@H](OC(C)=O)C[C@]1(O)C3 |
C19H29N3O3 | CC[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)NC1=CC(OC)=CC(OC)=C1 |
C34H48O9 | C/C=C/C=C(/C)C(=O)O[C@@H]1C(O)[C@H](OC[C@@]23C[C@@H]4[C@H](C)CC[C@H]4[C@@]4(C=O)C[C@@H]2C=C(C(C)C)[C@@]34C(=O)O)OC(C)[C@H]1OC |
2C7H6O2.Ca | O=C([O-])C1=CC=CC=C1.O=C([O-])C1=CC=CC=C1.[Ca+2] |
C15H20O3 | C=C1C(=O)O[C@@H]2C=C(C)[C@@H](O)C/C=C(/C)CC[C@@H]12 |
C66H128O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C28H42N2O5S | CC(=O)NCCS[C@@H]1CC(=O)[C@H](O)CCC(C)=C[C@H]2C=C(C)[C@@H](C)[C@H]3[C@H](CC(C)C)N=C(O)[C@@]23C1=O |
C30H48O4 | CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@@H](O)[C@]5(C)CO)CC3=CC(=O)[C@@H]12 |
C22H26N2O6 | CC(=O)OCCN1C=C(C(N)=O)C(=O)C=C1[C@@H](OC(=O)CC(C)C)C1=CC=CC=C1 |
C22H23NO3 | CCCC1=CC(=O)OC2=C3CN(C4=CC=C(C)C(C)=C4)COC3=CC=C12 |
C42H48O13 | C/C=C/C=C/C(O)=C1/C(=O)C(C)=C(O)[C@@]2(C)O[C@@]3(O)[C@@](C)(O)C(=O)C(C(=O)[C@@H]4[C@@H](/C=C/C)[C@]5(C)C(=O)/C(=C(O)/C=C/C=C/C)[C@@H]4[C@](C)(O)C5=O)=C(O)[C@@]3(C)[C@@H]12 |
C53H102O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C |
C53H102O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C |
C25H21Cl2NO | CC1(C)CC(=O)C2=C(C1)NC1=CC=C3C=CC=CC3=C1[C@@H]2C1=CC=C(Cl)C=C1Cl |
C19H24N4OS | CCCCSC1=NN=C2C3=CC=CC=C3NC3(CCCCC3)OC2=N1 |
C44H63NO8 | COC(=O)[C@H](CCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)N1CC2=C(C=C(O)C(OCC=C(C)CCC=C(C)CCC=C(C)C)=C2O)C1=O |
C60H107N11O13 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1/C(O)=N\[C@H]([C@@H](C)O)C(=O)N(C)C/C(O)=N/[C@@H](C(C)C)/C(O)=N/[C@@H](C(C)C)C(=O)N(C)[C@H](CC(C)C)/C(O)=N\[C@@H](C)/C(O)=N/[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C |
C21H31NO4 | C=CCOC1=CC(C)=C2CC[C@@H]([C@H](C)C(=O)NCCOC)[C@@H](O)C2=C1C |
C20H28O4 | CC1=CCC[C@@]2(C)C3CCC(C)(O3)[C@@H]2CC2=C(C)C(=O)O[C@]2(O)C1 |
C29H33NO4 | C=C1C[C@@]23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](O)C[C@@]57[C@@H]2[C@H](O)[C@@H]1[C@H](OC(=O)/C=C/C1=CC=CC=C1)[C@@H]3[C@H]7N4C6 |
C22H34O3 | C[C@@]12CC[C@H]3[C@H]4CCC(=O)[C@]4(C)CC[C@@H]3[C@]1(C)CCC1(C2)OCCO1 |
C32H30O14 | COC(=O)[C@@]12OC3=CC=C(C4=CC=C(O)C5=C4O[C@]4(C(=O)OC)C(=C(O)C[C@H](C)[C@H]4O)C5=O)C(O)=C3C(=O)C1=C(O)C[C@H](C)[C@H]2O |
C17H32O3 | CC(=O)OOC/C=C(\C)CCC[C@@H](C)CCCC(C)C |
C27H28O7 | C[C@H]1CCCC(=O)CCCC=CC2=CC3=C(C(O)=C2C(=O)O1)C(C1=CC=C(O)C=C1)CC(=O)O3 |
C27H38N2O3 | COC1=CC=C(N2CCN(CC3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)CC2C)C=C1 |