formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
---|---|
C43H50N4O7 | CC[C@@]12CC(C(=O)OC)=C3N=C4C(=CC(=O)C(OC)=C4OC)[C@@]34CCN([C@H](C3=CC=C5C(=C3)[C@@]36CCN7C[C@H]8O[C@H]8[C@@](CC)(CC[C@@H]3N5C)[C@H]76)[C@H]3O[C@H]31)[C@H]42 |
C15H20O2 | C=C1CC=C[C@]2(C)C[C@H]3OC(=O)[C@H](C)[C@H]3C[C@H]12 |
C27H33ClN4O2 | CCCNC(=O)OC[C@H]1C[C@@H]2CC[N@@+]1(CCl)C[C@@H]2C1=CC(C2=CC=C3C=CC=CC3=C2)=NN1C |
C32H39ClN2O3 | C[C@]12CCCC3(CO3)[C@@H]1C[C@@H]1C(CN3CCN(C(C4=CC=CC=C4)C4=CC=C(Cl)C=C4)CC3)C(=O)O[C@@H]1C2 |
C49H94O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC |
C18H21N3O | C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)C1=CC=C(C#N)C=C1 |
C20H26N2O2 | CC[C@@H]1[C@H]2C[C@@H]3[C@H]4N(C)C5=CC=CC=C5[C@@]45C[C@@H]([C@H]2[C@@H]5O)N3[C@H]1O |
C43H66O14 | CC(=O)O[C@H]1C[C@@H](O[C@H]2[C@@H](O)C[C@@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@H]6[C@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O |
C7H8N4O3 | CN1C(=O)NC2=C(NC(=O)N2C)C1=O |
C14H4N4O12 | O=C1C2=C([N+](=O)[O-])C=C([N+](=O)[O-])C(O)=C2C(=O)C2=C(O)C([N+](=O)[O-])=CC([N+](=O)[O-])=C12 |
C18H13N3O4 | O=C(CN1C=NC2=CC=CC=C2C1=O)NC1=CC=C2C(=O)OCC2=C1 |
C20H30O4 | CC(C)=CC(=O)C[C@@H](C)[C@H]1CC[C@]2(C)CC(=O)C=C(C)[C@]2(OO)C1 |
C17H16N2O | O=C1NC2=CC=CC=C2[C@@]12CCN[C@H]2C1=CC=CC=C1 |
C21H20N2O8 | CN1CCC2=C(CNC(=O)COC3=CC=C4OCOC4=C3)C3=C(OCO3)C(O)=C2C1=O |
C17H21Br3O4 | CC(=O)O[C@H]1C[C@@H](Br)C=C[C@@H](C=C=CBr)O[C@@H](C)[C@H]2O[C@H]1C[C@@H]2Br |
C39H55N5O14S4 | CNCO[C@H]1[C@H](O[C@@H]2OC=C3C(=O)O[C@@H]4CCC[C@@H]4CSSC4CSSCC=C[C@@H]2[C@@H]3C=CC2=C(NC(=N)NCCCO)C(C(=O)O)=C[N+](=C2)[C@@H]4CO)O[C@H](CO)[C@@H](O)C1(O)O |
C31H38O11 | CC(=O)O[C@H]1C[C@H]2C(C)(C)O[C@@H]3CC(=O)O[C@@]32C[C@]23CC[C@]4(C)C(=O)[C@@H](C)[C@H]([C@@H]5C=C(C)C(=O)O5)[C@@H]4[C@](O)(O2)C(=O)[C@H]13 |
C39H60O15 | C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5C[C@@H]6O[C@@]7(OC[C@H](CO)C[C@H]7O)[C@@H](C)[C@@H]6[C@@]5(C)C(=O)C[C@@H]43)C2)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O |
C63H103NO5 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)CN(C(=O)CCCCCCC/C=C\CCCCCCCC)C1=CC=CC=C1 |
C15H22O7 | OC[C@H]1O[C@@H](OCCCC2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C16H25NO | C[C@H](NC[C@H]1CCOC(C)(C)C1)C1=CC=CC=C1 |
C15H26O | CC1(C)[C@@H]2[C@H]1CC[C@]1(C)CCC[C@](C)(O)[C@H]21 |
C20H24O7 | C=C1C(=O)O[C@@H]2[C@H]1[C@@H](O)[C@@H](C(=C)C=O)[C@](C)([C@H]1CO1)[C@@H]2OC(=O)/C(C)=C\C |
C28H25Cl2NO7 | COC(=O)C1=C(C)NC2=C(C(=O)[C@@]3(OC4=C(Cl)C(OC)=CC(OC)=C4C3=O)[C@H](C)C2)C1C1=CC=C(Cl)C=C1 |
C39H46N2O7 | COC1=CC2=C(C=C1OC)[C@H](CC1=CC=C(OC)C(OC3=CC=C(C[C@H]4C5=CC(OC)=C(OC)C(O)=C5CCN4C)C=C3)=C1)N(C)CC2 |
C25H30O5 | CC(C)=CCC1=CC(CCC(=O)C2=C(O)C=C(O)C=C2O)=CC(CC=C(C)C)=C1O |
C16H12N2O3 | COC1=CC=C2C3=CC=NC4=C3N(C(=O)C=C4OC)C2=C1 |
C36H49NO9 | CC(=O)O[C@H]1C[C@@](C)(O)[C@@H]2CC=C(C)[C@@H]2[C@H]2OC(=O)[C@]3(C[C@@]45C=C[C@]3(C)C4[C@H]3OC(=O)[C@@H](CN4CCOCC4)[C@@H]3CC[C@@]5(C)O)[C@@H]21 |
C21H34O3 | C[C@H](O)[C@H]1C(=O)C[C@@H]2[C@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C38H63N3O6 | CC[C@@H]1C=CCC[C@]2(C[C@H]3CC[C@H]4[C@@H](C(=O)OCCCCCCCCCCCCCCCC(=O)O)[C@@]5(CCC[C@H](C)O5)N=C(N2)N34)O1 |
C25H27N5O4 | CN1C=C(C(=O)N2CCCCCC2)C(O)=C1C1=NC2=CC(NC(=O)C3=CC=CO3)=CC=C2N1C |
C50H96O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C |
C60H113NO18 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](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@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C25H32O10 | COC1=CC([C@H]2C3=CC(O)=C(OC)C=C3C[C@@H](CO[C@H]3OC[C@H](O)[C@H](O)[C@@H]3O)[C@@H]2CO)=CC=C1O |
C74H91N5O9 | CC(C)C[C@@](O)(CNCN[C@H]1C#CC[C@@H](CO)OC2=C(O)C=CC(=C2)[C@H]2OC3=C(C[C@]12OCNC1CCCCC1)C1=C(C2=CC=C(O)C4=C2[C@H](C1)[C@@H](C1=CC=C2NC=CC2=C1)C(CNCCCC1=CC=CC=C1)=C4)C1=C3CC[C@@H](CO)O1)C1CCCCC1 |
C71H73N3O10 | C/C(C(=O)O)=C1/CC[C@@]2(N=C(N)N)C=C[C@@]34[C@H]5C6=C7CC=C6[C@]1(O)[C@]2(O)[C@H]3C[C@@H](O)C1(CCCC1)C[C@@H]1C(=O)C2=C3C68[C@H]9CC#CC[C@]%10(C)C(=O)[C@H](C#C[C@H]9CO)C[C@@]2(C)[C@@H]%10[C@](C2=CC9=CC=CC=C9CC2)(CC#CC[C@]164)[C@]3(O)C=C(C7)[C@]58O |
C21H21NO7 | COC1=CC=C2C(=C1O)C(=O)O[C@@H]2[C@H]1C2=C(OC)C3=C(C=C2CCN1C)OCO3 |
C18H26O11 | 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]1CC(=O)OC |
C34H34N4O6 | C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=N/C(=C(/CC(=O)O)C4=N/C(=C\2)[C@@H](C)[C@@H]4CCC(=O)O)C(C(=O)O)=C3C)C(CC)=C1C |
C47H76O17 | 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@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C36H37N5O5 | CN(C)C1=CC=C(/N=N\C2=CC=C(C(=O)NCCCC[C@@H](NC(=O)OCC3C4=CC=CC=C4C4=CC=CC=C43)C(=O)O)C=C2)C=C1 |
C27H34O11 | COC1=CC=C([C@@H]2OC[C@H]3[C@@H]2CO[C@@H]3C2=CC=C(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)C(OC)=C2)C=C1OC |
C39H43NO17 | CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1CC[C@@](C)(O)C(=O)O[C@@H]([C@H](OC(=O)C1=CC=CC=C1)[C@@H]2OC(C)=O)[C@]4(C)O |
C29H41NO6 | CC[C@H](C)[C@@H](C(=O)O)N1CC2=C(C=C(O)C3=C2O[C@@](C)(CCC=C(C)CCC=C(C)C)[C@@H](O)C3)C1=O |
C13H20N2O | CC1(C)C[C@H](NCC2=CC=CN=C2)CCO1 |
C28H40O3 | CC(C)[C@H](C)/C=C/[C@@H](C)[C@H]1CC[C@]23O[C@]24CC(=O)C2=CC(=O)CC[C@]2(C)[C@H]4CC[C@]13C |
C29H32N4O3 | CCOC1=CC=C(/C=N/NC(=O)CC2=CC=CC=C2)C=C1CN1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C29H34O11 | C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@@]2(O)[C@H]15)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC=C4C3=O |
C15H15NO6 | CC1=C(CC(=O)NCCC(=O)O)C(=O)OC2=CC(O)=CC=C12 |
C20H24BrNO4 | CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CN1C(=O)C2=CC=C(Br)C=C2C1=O |
C19H26O11 | O=C(O[C@@H]1[C@@H](O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CO[C@@H]1CO)C1=CC=CC=C1 |
C46H88O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C32H57NO3 | CC(C)CCC[C@@H](C)NC(=O)CC[C@@H](C)[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]3CC[C@]12C |
C15H22O2 | C=C1CCC=C(C(=O)O)CC[C@H]2[C@H]1CC2(C)C |
C6H10S2 | CC[C@@H]1C=CCSS1 |
C17H16O4 | COC1=CC2=C(C=C1O)C(C1=CC=CC=C1)=C[C@@H](OC)O2 |
C16H16O6 | CC(C)(O)[C@@H](O)COC1=COC2=CC3=C(C=CC(=O)O3)C=C12 |
C34H52O11 | C/C=C/C/C(C)=C\[C@H]1C[C@H]2C=C[C@H](C[C@H](C)/C=C(/C)[C@@H](OC)C/C=C\[C@@H](O[C@@H]3O[C@H](OC)[C@@H](O)[C@H](OC)[C@H]3O)CC(=O)O1)OO2 |
C11H17N5O2 | NC1=NC(N)=C(N=O)C(OCC2CCCCC2)=N1 |
C27H44O | C/C(=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@]12C |
C39H35NO5 | C[C@H](OC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1)[C@@H](C(=O)O)N(C)C(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21 |
C30H50O6 | C[C@@H]1CC[C@@H]2OC(C)(C)[C@]3(O)CC[C@]2(O3)[C@@]1(C)CC[C@@]1(C)[C@@H](C)CC[C@@H]2OC(C)(C)[C@]3(O)CC[C@@]21O3 |
C18H22N4O4 | C#CCNC(=O)CC[C@@H]1CNC(=O)[C@@H]2C[C@H](NC(=O)C3=CC=CO3)CN12 |
C30H48O12S2 | C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](OS(=O)(=O)O)[C@@](C)(COS(=O)(=O)O)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O |
C15H22N4O2 | COCCN1C[C@H]2CN(CC3=CC=CN=C3)CCN2C1=O |
C47H90O6 | CCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C27H35NO7 | CCCC1=CC(=O)OC2=C3CCC(C)(C)OC3=CC(OCC(=O)NC[C@H]3CC[C@H](C(=O)O)CC3)=C12 |
C17H25N5O2 | CN1[C@@H](CCC(=O)NCC2=CC=CN=C2)CNC(=O)[C@H]2NCC[C@H]21 |
C18H18O6 | CCOC(=O)C1=C(O)C=C(O)C2=C1O[C@H](C1=CC=C(O)C=C1)CC2 |
C21H32N2O2 | CCCN1CC[C@H]2CC(=O)NC3=CC(C(C)C)=CC=C3OCC[C@H]2C1 |
C17H20O8 | CCOC1(C)CC2C(=O)C3=C(O)C(OC)=CC(O)=C3C(=O)[C@]2(O)CO1 |
C22H28N2O4 | COC(=O)[C@H]1[C@@H]2C[C@@H]3C4=C(CCN3C[C@H]2CC[C@H]1O)C1=C(OC)C=CC=C1N4 |
C23H26N2O5 | COC1=CC2=C(C=C1OC)[C@]13CC[N+]4([O-])CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@@H]34 |
C21H20N2O4 | O=C1/C(=C/C2=CC=NC=C2)OC2=C1C=CC1=C2CN(C[C@@H]2CCCO2)CO1 |
C44H84O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC |
C10H11N3S | CCN1C(N)=C2C=CC=CC2=NC1=S |
C71H116O36 | C[C@@H]1O[C@@H](O[C@H]2[C@@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H]9O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C22H30O8 | C=C1C(=O)C[C@@H]2[C@H]3C(=C)[C@@H](O)C[C@H]3C(=C)C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12 |
C16H10O6 | COC1=C(C=O)C(O)=CC2=C1C(=O)C1=CC=CC(O)=C1C2=O |
C24H38O5 | C=C1CCC[C@@H]2[C@@](C)(C[C@@H](OC(C)=O)/C(=C/COC(C)=O)CO)[C@H](C)CC[C@@]12C |
C36H60O4 | CCCCCCCCC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H]4[C@H](C[C@H]32)O[C@]2(CC[C@@H](C)CO2)[C@H]4C)C1 |
C24H32O5 | C/C(=C\COC1=CC=C2C=CC(=O)OC2=C1)CC[C@H]1C(C)(C)[C@H](O)CC[C@]1(C)O |
C31H39N5O4 | CN1C(CN2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)=CC(=O)C(O)=C1CN1CCN(CCOC2=CC=CC=C2)CC1 |
C11H14O2 | C=CC(C)(C)C1=CC=C(O)C=C1O |
C19H17ClN2O4 | COC1=CC=C(Cl)C=C1C1=CC=C2NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)C2=C1 |
C45H86O6 | CCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C |
C61H60N14O18S5 | C=C(NC(=O)C1=CSC(C2=NC3=C(C=C2O)C2=NC(=CS2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N/C(=C(\C)OC)C2=NC(=CS2)C(=O)N[C@@H]2C4=NC(=CS4)C(=O)N[C@@H](COC(=O)C4=C5CO[C@@H]2[C@H](O[C@H]2C[C@](C)(O)[C@H](N(C)C)[C@H](C)O2)C(=O)OCC2=C5C(=CC=C2)N4O)C2=NC3=CS2)=N1)C(N)=O |
C6H6O6 | O=C1O[C@H]([C@H](O)CO)C(=O)C1=O |
C22H26O5 | C/C=C/C1=C[C@](OC)(/C(C)=C/C2=CC=C(OC)C(OC)=C2)C(OC)=CC1=O |
C20H25NO4 | COC1=C2OCOC2=CC2=C1[C@@H](C#CC1(O)CCCCC1)N(C)CC2 |
C26H46O7 | C=C[C@](C)(CC[C@H]1[C@]2(C)CCC[C@@](C)(CO)[C@H]2CC[C@@]1(C)O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |
C42H62N3O6 | C[C@H](O)CNC[C@H]1C2=C[C+]([C@@H](O)COC3=CC(CCC4=CC(CO)C(CCCCC5(CCN)CCCC5)=[O+]4)=CC=C3O)N=C2CC[C@H]2CCC[C@@H]21 |
C18H31N3O3 | CN(C)C(=O)C[C@@H]1CN(CC2CC2)[C@@H]2CO[C@@H](CC(=O)N(C)C)[C@H]12 |
C32H52O3 | CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@]3(C)[C@H]2CC[C@@H]2[C@@H]4[C@H]5OC[C@@]4(CCC5(C)C)CC[C@]23C)C1(C)C |
C30H48O3 | C=C(C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)[C@](C)(CO)C5CC[C@]43C)C12 |
C25H33NO5 | C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)NC(=O)[C@]2(O)[C@H](/C=C/C[C@H](C)C(=O)[C@H](C)O)[C@@H]1O |
C46H88O6 | CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C22H21NO12S2 | C[C@@]12CCC(=O)[C@H]3[C@@H](O)N(CCS(=O)(=O)O)C(=O)[C@]31C(=O)C1=CC3=C(O)C=CC(OS(=O)(=O)O)=C3C=C12 |
C18H30O9 | C[C@H](CCC[C@H]1C(=O)CC[C@@H]1CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
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