formula
stringlengths 1
139
| smiles
stringlengths 1
1.53k
|
|---|---|
C6H14NO8P | N[C@@H](COP(=O)(O)OC[C@H](O)CO)C(=O)O |
C24H35N7O4 | CC(C)NC(=O)N1CCN(C(=O)NC(C)C)[C@@H](C(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(N)=O)C1 |
C32H30O12 | COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)/C=C\C3=CC=CC=C3)OC2=C1OC |
C24H27N3O3 | COC1=CC=C2NC=C(CCNC(=O)[C@H](C(C)C)N3CC4=CC=CC=C4C3=O)C2=C1 |
C21H29N5O4 | CC(=O)N1CCN(C(=O)C2=CC=C(N(C)C)C=C2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1 |
C22H34O4 | CC(=O)O[C@]1(C)CCC/C(C)=C/CC[C@]2(C)O[C@H]2C(=O)C(=C(C)C)CC1 |
C15H22O3 | C=C1C(=O)O[C@@H]2C[C@@H](C)C(CCC(C)O)=CC[C@H]12 |
C21H26N2O2 | COC1=CC=C([C@H](CNC(=O)C2=CC=C(C)C=C2)N2CCCC2)C=C1 |
C32H41N5O7 | CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)NC(CC1=CNC2=CC=CC=C12)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C(C)C)C(C)C |
C14H22ClO3P | CCCCCCCO[P@@](=O)(CCl)OC1=CC=CC=C1 |
C11H10N2OS | COC1=CC=CC2=C1N(C)C1=C2C=NS1 |
C17H22O5 | CC1=C2CC[C@@](C)(O)[C@H]2C[C@]2(C1)C(=O)[C@@H]1C[C@@](O)(CO1)C2=O |
C22H23N3O5 | COC1=CC=C(OC)C(NC(=O)CN2C(=O)[C@@H]3CCCN3C(=O)C3=CC=CC=C32)=C1 |
C43H58N4O12 | CO[C@H]1/C=C/O[C@@]2(C)OC3=C(C)C(O)=C4C(O)=C(/N=C(O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C(/C=N/N1CCN(C)CC1)=C(O)C4=C3C2=O |
C34H46O10 | C/C=C(\C)C(=O)O[C@@H]1[C@@H]2OC[C@]3(C)[C@H](OC(C)=O)C[C@H](O)[C@@](C)([C@@H]23)[C@H]2C[C@H](OC)O[C@H]3C[C@@H](C4=CCOC4=O)C(C)=C3[C@]12C |
C23H32N2O8 | CC(/C=C/C(=O)NO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)=C\[C@@H](C)C(=O)C1=CC=C(N(C)C)C=C1 |
C24H26N2O5 | COC1=CC=C(C2=CC(C[C@@H]3CC[C@H](O)[C@@H](CNC(=O)C4=CC=CC=C4)O3)=NO2)C=C1 |
C15H20O8 | C[C@@H]1C[C@@H](O)[C@@]2(O)[C@@]13C[C@H](OC(=O)[C@@H]3O)[C@@]1(O)C(=O)OC[C@@]21C |
C43H66O5 | CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O[C@@H](CO)COC(=O)CCCCC=CCC=CCC=CCCCCC |
C25H27N3O8 | COCCC1=NOC(CCN/C(C)=C2\C(=O)C=C3OC4=C(C(C)=O)C(O)=C(C)C(O)=C4[C@@]3(C)C2=O)=N1 |
C15H14O4 | OC1=CC=C([C@@H]2OC3=CC=CC=C3[C@@H](O)[C@H]2O)C=C1 |
C10H14O2 | CC1=C[C@@H]2OC(=O)[C@@H](C)[C@@H]2CC1 |
C13H16O6 | COC1=CC2=C(C(=O)CC[C@@H]2O)C(O)=C1[C@H](O)CO |
C23H22O6 | CCOC(=O)[C@@H](C)OC1=CC=C2C(=O)/C(=C/C=C/C3=CC=CC=C3OC)OC2=C1 |
C30H41N3O6 | CCOC1=CC=C(NC(=O)[C@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCCOC(C)C)[C@@H]4C(=O)NC2CCCCC2)C=C1 |
C22H20O8 | C=C(CO)[C@@H]1CC2=C(C=CC3=C2O[C@H]2COC4=CC(O)=C(OC)C=C4[C@]2(O)C3=O)O1 |
C19H26N4O2 | COC1=CC=CC(C2=CNC([C@@H]3COCCN3C3CCNCC3)=N2)=C1 |
C23H24O11 | COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3O[C@@H]3OC(CO)[C@@H](O)[C@H](O)C3O)OC2=C1OC |
C22H23NO7 | CCOC(=O)OC1=CC=C2C[C@H]3[C@@H]4C=CC(=O)[C@@H]5OC1=C2[C@@]54CCN3C(=O)OCC |
C32H41N3O8 | CC(=O)[C@@H]1CC[C@H]2[C@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)O)[C@H](O)C5=CC=CC([N+](=O)[O-])=C5)CC[C@]4(C)[C@@H]3CC[C@]12C |
C27H30O17 | O=C1C(O[C@@H]2OC(CO)[C@H](O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)C(O)C2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C72H85N3O8S4 | NC(N)C1=CC2=C3C=C1CSSC[C@@H]1C[C@@]4(/C=C/C(=O)CCC5=CC(=C(O)C=C5)OCCC5=CC(=C(O)C=C5)[C@@H]3CC(=O)C3=C(CC#C2)NC=C3)CC[C@H]2C[C@]3(O)C[C@H](CC[C@H]5CCC[C@@H]53)C[C@@H]3[C@@H](CSSC[C@]1(O)C4)[C@H](CO)C1=CC=CC=C1C[C@@H]23 |
C24H25N3O2 | CC(=O)C1=CN(CCC(=O)NC2=CC=CC3=C2C=CN3C(C)C)C2=CC=CC=C12 |
C24H40O6 | CCCCCCOC[C@H]1O[C@@H]2O[C@]3(CCCCC3)O[C@@H]2[C@H]2O[C@@]3(CCCCC3)O[C@H]21 |
C24H35N5O3 | CC(C)NC(=O)N[C@H]1C[C@H]2CN(CCC3=CC=CC=C3)[C@@H](CNC(=O)C3CC3)C(=O)N2C1 |
C27H31Cl2N3O5 | O=C(NC1=CC(Cl)=CC(Cl)=C1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(C[C@@H]1CCCO1)[C@H]3C(=O)NC1CCCCC1 |
C33H44N4O2 | COC1=CC=C(CN(CC2=CC=C(OC)C=C2)C[C@H]2C[C@@H]3CCN2C[C@@H]3C2=CC(C3CCCC3)=NN2C)C=C1 |
C10H12N2O5S | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@@H]2SC1 |
C24H34O7 | C=C1C(=O)O[C@@H]2C[C@@]3(C)C(=C(C)[C@@H](OC(=O)[C@H](C)CC)C[C@@H]3O)[C@@H](OC(=O)C(C)C)[C@H]12 |
C18H14O6 | COC1=CC=C2C(=C1)OC1=C2C(=O)OC2=C(OC)C(OC)=CC=C21 |
C30H30ClN3O6 | O=C(NC1=CC=C(Cl)C=C1)[C@@H]1[C@@H]2C=C[C@]3(O2)[C@@H]1C(=O)N(CC1=CC=C2OCOC2=C1)[C@@H]3C(=O)NC1CCCCC1 |
C29H42O8 | C=CC(=C)CC[C@]1(C)[C@H](C)C[C@H](OC)[C@@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@@H](OC(=O)CCC)O[C@@H]3OC(C)=O |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC |
C27H38N2O9 | CCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)C2=CC=CC(NC=O)=C2O)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C |
C33H45NO5 | COC1=C2OCOC2=CC2=C1[C@@H](CC(=O)[C@H]1CC[C@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]13C)N(C)CC2 |
C23H22O6 | C[C@@H]1OC2=CC3=C(C(O)=C2C1(C)C)C(=O)C1=CC(O)=C2OC(C)(C)C=CC2=C1O3 |
C14H22O2 | C[C@H]1C(=O)CC=C2CC[C@H](C(C)(C)O)C[C@H]21 |
C14H17NO | CC(C)CCC1=NC2=CC=CC=C2C(=O)C1 |
C28H37NO9 | COC1=C[C@]23CCCN2CCC2=CC4=C(C=C2[C@@H]3[C@@H]1OC(=O)[C@@](O)(CCCC(C)(C)O)CC(=O)O)OCO4 |
C16H17NO4.ClH | Cl.O[C@@H]1[C@@H](O)C=C2CCN3CC4=CC5=C(C=C4[C@H]1C23)OCO5 |
C24H25N3O5 | COC1=CC=CC=C1CN1C(=O)[C@@H]2[C@H]([C@@H](C)O)N[C@]3(C(=O)NC4=C(C)C=CC=C43)[C@@H]2C1=O |
C53H102O6 | CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)CC |
C18H22O6 | C[C@@H]1C/C=C/[C@H](O)[C@H](O)CC/C=C/C2=CC(O)=CC(O)=C2C(=O)O1 |
C18H21NO4 | C1=CC=C(CO[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCC2=CC=CO2)C=C1 |
C57H106O6 | CCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C40H78O5 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)CC |
C15H16O9 | O=C1C=COC2=CC(O)=C([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)C(O)=C12 |
C23H27ClN6O | CN1CCN(C2=CC=C(C3=NOC([C@@H]4CCCN4CC4=CC=C(Cl)C=C4)=N3)C=N2)CC1 |
C18H13N3O | NC1=CC=C2N=C3C=CC(=O)C=C3N(C3=CC=CC=C3)C2=C1 |
C44H84O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC |
C29H32N2O7 | CC(C)C/C=C/C=C/C=C/C(=O)NC1=C[C@@](O)(/C=C\C=C/C=C/C(=O)NC2=C(O)CCC2=O)C2OC2C1=O |
C27H29NO6 | CC1(C)CCC2=C(C=C(OCC(=O)NC3=CC=C(CCO)C=C3)C3=C2OC(=O)C2=C3CCC2)O1 |
C30H50O | CC(C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@]1(C)[C@H]3C[C@H](O)[C@H]4C(C)(C)CCC[C@]4(C)C3=CC[C@@]21C |
C20H36O3 | CC1(C)CCC[C@]2(C)[C@@H](CC[C@@](C)(O)[C@H]3CO3)[C@](C)(O)CC[C@@H]12 |
C30H30O11 | CC1=CC(O)=C2C(=O)C[C@@](C)([C@@H]3OC(=O)C[C@H]3O)OC2=C1C1=CC=C2OC(C)(C3OC(=O)CC3C)CC(=O)C2=C1O |
C28H46O | CC(C)[C@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]12C |
C26H36O8 | C=C1C(=O)[C@]23C[C@@H]1C[C@H](O)[C@H]2[C@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]1[C@@H](OC(C)=O)[C@@H]3OC(C)=O |
C54H79N15O27 | C[C@@H](O)CC(=O)N(O)CCC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCN=C2C(NC(=O)CCC(N)=O)=CC3=CC(O)=C(O)C=C3N21)C(=O)N[C@H](CCN)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@H](O)C(=O)O)[C@@H](C)O |
C24H32O4 | C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@H]2CC[C@]2(C)[C@@H](C3=COC(=O)C=C3)C[C@H]3O[C@]132 |
C20H30O4 | C[C@@H]1C(=O)C[C@H]2C(C)(C)CCC[C@]2(C)[C@@]1(O)CCC1=CC(=O)OC1 |
C23H23NO9 | COC1=CC=C(/C=C2\OC3=CC(OCC(=O)N[C@H](C(=O)O)C(C)O)=CC=C3C2=O)C(OC)=C1 |
C48H80O16 | C/C(=C/C[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5O[C@H](C)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)CO |
C15H26O4 | C=C1[C@H]2CC[C@](C)(O)[C@H](O)[C@H]2O[C@@H]1[C@H](O)CC(C)C |
C29H36O16 | C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC(O)C3=CC=C(O)C(O)=C3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O)[C@H](O)[C@H]1O |
C52H73N15O13 | CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](NC(=O)[C@@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C4=C(NC3=C2)N2C=NC(=C2)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C4)NC1=O |
C23H29N3O6 | COC1=CC=C2C3=C(NC2=C1)[C@H](CC(C)(C)O)N1C(=O)[C@@H]2CCCN2C(=O)[C@@]1(O)[C@H]3OC |
C30H24O10 | OC1=CC=C([C@H]2OC3=C(C[C@@H]2O)C(O)=CC2=C3[C@H]3C4=C(O)C=C(O)C=C4O[C@@](C4=CC=C(O)C=C4)(O2)[C@@H]3O)C=C1 |
C26H29NO9 | COC1=CC(C(=O)O[C@@H]2CN(C)CC[C@@H]2C2=C(O)C=C(O)C3=C2OC(C)=CC3=O)=CC(OC)=C1OC |
C32H48O10 | CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H](C(C)O)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)C1=CC=CC(O)=C1 |
C24H22N2O5 | CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CCC(=O)NC1=CC=CC=C1C(N)=O)C(=O)O3 |
C20H28O4 | C=C1C(=O)O[C@H]2/C=C(/C)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](O)[C@H]12 |
C20H28O2 | C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC[C@H]12 |
C15H24 | C=C(C)[C@@H]1CC[C@]2(C1)C(C)=CCC[C@H]2C |
C24H30O4 | CC1=CC[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1COC1=CC=C2C=CC(=O)OC2=C1 |
C21H26N2O13S2 | C=C[C@@H](C/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)C[C@]1(O)C(=O)NC2=CC=CC=C21 |
C15H14O2 | OC1=CC=C2CC[C@@H](C3=CC=CC=C3)OC2=C1 |
C19H16NO | O=C(C1=CC=CC=C1)C1=CC=[N+](CC2=CC=CC=C2)C=C1 |
C26H28O6 | COC1=CC(C2=COC3=C4C[C@@H]5[C@@H](CCCC5(C)C)COC4=CC(O)=C3C2=O)=CC=C1O |
C18H21NO6 | COC1=CC=C(C(=O)C(NC[C@@H](C)O)C2=C(O)C(=O)C=C(C)O2)C=C1 |
C30H46O4 | C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O |
C21H30N6O2 | CNCC1=CN(C[C@H]2C[C@@H]3CC[N@@]2C[C@@H]3C(=O)NCC2=CC=CC=C2OC)N=N1 |
C26H26O17 | O=C(O)[C@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O |
C22H21NO3 | CC1=CC=C(C)C(N2COC3=CC=C4C5=C(CCC5)C(=O)OC4=C3C2)=C1 |
C19H22O5 | C=C(C)[C@@H]1CC(=O)[C@H]2[C@H](C1)[C@@H]1C(=O)O[C@H]3[C@@H]1CC(=O)[C@H]2[C@H]3C(C)=O |
C15H15ClN2O3 | C[C@@]1(C(=O)O)C2=C(CCN1C(=O)CCl)C1=CC=CC=C1N2 |
C23H33NO7 | CC(C)N(C(=O)CO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@@H]1COC(C)(C)O1)C1=CC=CC=C1 |
C15H24O3 | CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@@H]1CO |
C33H65NO3 | CCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC |
C15H26O3 | C[C@]1(CCC=C(CO)CO)[C@H]2CC[C@]1(C)[C@H](O)C2 |
C45H86O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCC |