formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C41H39N3O8 | COC1=CC2=CC3=C(C(=O)O[C@H](C)C3)C(O)=C2C2=C1[C@@H]1C34NC(=O)[C@]5(CCCN5C3=O)C[C@H]4C(C)(C)C3=NC4=C(C=CC5=C4C=CC(C)(C)O5)[C@]31O2 |
C33H38N4O2 | CC1=CC(C)=C(C2=NO[C@@]3(C2)C[C@@]2(C4=CC=CC=C4)ON=C(C4=C(C)C=C(C)C=C4C)N2CCN3C)C(C)=C1 |
C20H24O4 | CC1=C(CCC2=CC=CO2)[C@@]2(C)CCC[C@]3(C)C(=O)O[C@H](C1=O)C32 |
C30H46O4 | CC(C)=CC(=O)[C@@H](O)[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4[C@](C)(CCC(=O)[C@]4(C)CO)[C@H]3CC[C@@]12C |
C8H12O6 | COC1=C(OC)[C@@H]([C@H](O)CO)OC1=O |
C28H34O6 | CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3C3=CCOC3=O)[C@@]21C |
C70H136O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C20H22O5 | COC1=CC(CCCO)=CC2=C1O[C@H](C1=CC=C3OCOC3=C1)[C@H]2C |
C33H51NO8 | CCC[C@H](O)[C@@H](C)C(=O)NC/C=C\C[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1C/C=C\C[C@H](C)[C@H](O)CC2=CC(OC)=CC(O)=C2C(=O)O1 |
C24H34O8 | CC(=O)O[C@H]1/C=C2\C[C@](C)(C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@H]1C3(C)C)[C@@H](OC(C)=O)C[C@@H]2O |
C31H40O10 | CC(=O)O[C@H]1C(=O)[C@]2(C)[C@@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@@H]2[C@H](OCC2=CC=CC=C2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C |
C27H30O13 | C[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=CC=C4C(=O)C(C5=CC=C(O)C=C5)=COC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O |
C59H78N4O9 | CC(=O)CNC1=C2[C@H](CC[C@]3(CCN4C=C5C=CNC5=C4)[C@@H]4[C@@H](CC#C[C@H]([C@@H]5COC(=O)[C@H]5C5=CNC=C5)C[C@@H]5[C@@H](CC=C6CC[C@@H](C)C[C@H]65)[C@H](C)C[C@@H](O)[C@]4(C)O)C[C@@]23O)[C@@]2(C)C[C@H](O)[C@H](O)C[C@H]2C1=O |
C15H19N3O3 | CCN1OC2(CCN(C(=O)C3=CC=CC=N3)CC2)CC1=O |
C30H46O4 | CC1(C)[C@@H](O)CC[C@]2(C)C3C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
C16H14ClNO3 | O=C(O)C1=CC=CC=C1C(=O)NCCC1=CC=C(Cl)C=C1 |
C55H83NO21 | CNC1=CC=CC=C1C(=O)O[C@@H]1C[C@]2(C)CC[C@@]3(C)[C@@]4(O[C@@H]4C[C@H]4[C@@]5(C)CC[C@H](O[C@H]6OC[C@H](O[C@H]7O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]7O)[C@@H](O)[C@@H]6O[C@H]6O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]6O)[C@@](C)(CO)[C@H]5CC[C@@]43C)[C@@]2(O)C[C@@]1(C)C=O |
C29H31N5O3 | CC(=O)NC1=CC=C2C(=C1)C[C@@H](C(=O)NCCC1=CC=CC=N1)[C@H]1[C@@H]3C[C@H](CN21)CN1C3=CC=CC1=O |
C61H110O6 | CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C20H34O3 | C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H](C(C)C)/C=C/[C@](C)(O)CC[C@@H]1O |
C21H36O6 | C=C(C)[C@@H]1CC[C@@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2CC[C@H](C)[C@@H]2C1 |
C61H116O15 | CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CCC(C)(O)[C@H](O)COC(=O)CC(C)(O)CC(=O)O |
C24H27N3O5 | COC1=CC=C(N2C[C@@H](C(=O)N3C[C@@H]4C[C@H](C3)C3=CC=CC(=O)N3C4)CC2=O)C(OC)=C1 |
C22H22O6 | C=C1[C@@H](OC(C)=O)C[C@@]23COC(=O)C2=CC[C@H]2C4=C(C=CO4)C(=O)C[C@]1(C)[C@@H]23 |
C41H59NO5S2 | COC1=C(C)C(=O)O/C1=C1/OC2=C[C@]3(CCCCC3)[C@H]3CSSC[C@H]4CC[C@@]5(CCC[C@@]56CCCC6)[C@@H]4C[C@H](O)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)N43 |
C55H36O30 | O=C1OC[C@H]2OC(=O)C3=CC(O)=C(O)C(O)=C3C3=C4C(=O)O[C@H]([C@H]5OC(=O)C6C(=C(O)C(=O)C67OC6=CC(O)=C8C[C@H](O)[C@@H](C9=CC=C(O)C(O)=C9)OC8=C6[C@H]57)C4=C(O)C(O)=C3O)[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O |
C25H24O5 | C=C(C)[C@@H]1CC2=C(O1)C(C(=O)CC(C)C)=C(O)C1=C2OC(=O)C=C1C1=CC=CC=C1 |
C34H48O8 | CC(=O)O[C@@H](CC=C(C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@@H](C(C)(C)OC(C)=O)[C@]4(CCC(=O)OC4)C3=CC[C@]12C |
C20H26O3 | C=C[C@]1(C)CC[C@@H]2C(=C[C@H]3OC(=O)[C@@]4(C)C(=O)CC[C@@]2(C)[C@@H]34)C1 |
C15H28O4 | C=C(CCC(O)C(C)(C)O)[C@H]1CC[C@@](C)(O)[C@H](O)C1 |
C21H27NO9 | CC(=O)N[C@@H]1[C@H](OCC2=CC=CC=C2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O |
C5H11O7P | O=P(O)(O)O[C@H]1C[C@H](O)[C@@H](CO)O1 |
C18H23NO3 | COC1=CC2=C3C(=C1O)C1(CCC(=O)CC1)C[C@H]3N(C)CC2 |
C25H31N3O4 | O=C(CCC(=O)N1C[C@@H]2C[C@H](C1)C1=CC=CC(=O)N1C2)NC1CCCC1CC1=CC=CO1 |
C25H25NO5 | COC1=CC=C(CCNC(=O)CC2=C(C)C3=C(C=C(C)C4=C3OC=C4C)OC2=O)C=C1 |
C26H30O6 | COC1=CC(O)=CC=C1[C@H]1CC(=O)C2=C(O)C=C3OC(C)(C)[C@H](CC=C(C)C)CC3=C2O1 |
C20H24O6 | C=C(C)[C@@H]1C[C@@H]2O[C@@]1(O)C(=O)[C@@H](C)CC(=O)C=C(C)C[C@H]1C=C2C(=O)O1 |
C26H29NO6 | CO[C@@H]1C(O)=NC2=CC=C(/C=C/[C@]3(C)CCC(=O)[C@@](C)(O)C3)C(O)=C2[C@@]1(O)C1=CC=CC=C1 |
C32H26O13 | COC1=CC2=C(C(=O)C3=CC(O)=C(C)C=C3C2=O)C(O)=C1C1=C(OC)C=C(O)C2=C1C(=O)C1=C(C2=O)[C@H](O)[C@@H](O)[C@@](C)(O)[C@@H]1O |
C26H28O14 | C[C@H]1O[C@@H](OC2=CC3=C(C(O)=C2O)C(=O)C=C(C2=CC=C(O)C=C2)O3)[C@@H](O)[C@@H](O)[C@@H]1O[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O |
C56H42O12 | OC1=CC=C([C@H]2C3=C(O)C=C(O)C=C3[C@H]3C4=C(C=C(O)C=C4[C@H]2[C@H]2C4=CC(O)=CC5=C4[C@@H](C4=CC(O)=CC(O)=C4[C@H]2C2=CC=C(O)C=C2)[C@H](C2=CC=C(O)C=C2)O5)O[C@@H]3C2=CC=C(O)C=C2)C=C1 |
C15H12O6 | COC1=CC(O)=C2OC3=CC(O)=C(OC)C=C3C(=O)C2=C1 |
C22H24O8 | COC1=CC(C[C@H]2C(=O)OC[C@@H]2CC2=CC3=C(C=C2O)OCO3)=CC(OC)=C1OC |
C26H38O10 | C=C1C[C@H](O)[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CCC1=CCOC1=O |
C24H26N4O4 | CC1(C)[C@H]2CC[C@]1(C)[C@H](/N=C\C1=CC=C([N+](=O)[O-])C=C1)[C@@H]2/N=C/C1=CC=C([N+](=O)[O-])C=C1 |
C23H39NO2 | COC1=CC=C(CNCC[C@H](CCC(C)C)[C@@H]2CCOC(C)(C)C2)C=C1 |
C21H28N2O3 | C[C@H]1[C@@H]2[C@H]3OC(=O)[C@H](C)[C@H]3CC[C@@]2(C)CC[C@@H]1NC(=O)C1=CC=NC=C1 |
C26H23NO7 | CC(=O)C1=C(O)C(C)=C(O)C2=C1OC1=CC(=O)/C(=C(/C)NCC(=O)C3=CC=CC=C3)C(=O)[C@@]12C |
C59H102O5 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C24H16O5S | C[C@@H]1OC2=CC=CC=C2C=C1C=C1OC2=CC(OC(=O)C3=CC=CS3)=CC=C2C1=O |
C29H50O3 | C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)CC |
C21H30O5 | C=C(CCCC(C)=O)[C@@H]1C(=O)OC/C(=C/CC=C(C)C)[C@@H]1CC(=O)OC |
C18H14N4 | C1=C(C2=CC=CC=C2)N=N[C@H]1C1=C[C@H](C2=CC=CC=C2)[NH+]=N1 |
C19H24O6 | C=C(C)[C@@]1(O)O[C@H]2C[C@@]3(C)OC(=CC3=O)[C@@H](C)CC3OC(=O)[C@@]1(C)[C@@H]32 |
C32H52O2 | CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)C(=CC[C@@]5(C)CC[C@@H](C)[C@H](C)[C@H]54)[C@]3(C)CC[C@H]2C1(C)C |
C46H92NO7P | CCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C22H22O8 | CC(=O)O[C@H](C[C@@]12COC(=O)[C@@H]1CC=CC2=O)C1=C(C)C[C@H](C2=COC=C2)OC1=O |
C16H12O6 | CC1=CC(O)=CC2=C1OC1=C(C=O)C(O)=CC(C)=C1C(=O)O2 |
C16H20O7 | COC1=CC2=C(C(=O)O[C@@H]3C[C@H](C[C@@H](C)O)O[C@H]23)C(O)=C1OC |
C31H50O2 | C=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H](C(=C)C)[C@@]4(CCC(=O)O)C[C@@]34CC[C@]12C)C(C)C |
C23H21NO5 | COC1=CC=C(NC(=O)CC2=C(C)C3=C(C=C(C)C4=C3OC=C4C)OC2=O)C=C1 |
C26H26O9 | COC1=CC(O)=C2OC(C)(C)[C@@H]3CC4=C(OC5=C(/C=C(/O)C(C)(C)O)C(O)=CC(O)=C5C4=O)C1=C23 |
C40H34O16 | COC1=CC(C2=C(O[C@@H]3O[C@H](COC(=O)/C=C/C4=CC=C(O)C=C4)[C@@H](O)[C@H](OC(=O)/C=C/C4=CC=C(O)C=C4)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O |
C32H43ClN4O4 | C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCN2CCCC[C@@H]2C)C(=O)[C@@H]2[C@H](C(=O)NC3=CC=C(Cl)C=C3)[C@@H]3C=C[C@]21O3 |
C15H18N2O6 | CCOC(=O)C[C@@H](C1=CN(C)N=C1)C1=C(O)C(=O)C=C(CO)O1 |
C20H28O3 | CC(C)C1=CC2=CC[C@@H]3C(C)(C)C[C@@H](O)C[C@@]3(C)C2=C(O)C1=O |
C19H25N3O6 | CC(C)C[C@@H](CO)NC(=O)C[C@@H]1NC(=O)N(CC2=CC=C3OCOC3=C2)C1=O |
C29H40O8 | CC(C)OC(=O)C[C@H]1OC(C)(C)[C@@H]2CC(O)[C@]3(C)[C@H](CC[C@@]4(C)[C@H](C5=COC=C5)OC(=O)[C@H]5O[C@]543)[C@@]12C |
C15H20O5 | CC1(C)CC[C@H](O)[C@]23C(=O)O[C@H](O)[C@H]2C(C=O)=CC[C@@H]13 |
C19H22O6 | CC1=CC(=O)[C@@H](O)[C@@]2(C)C1=CC(=O)[C@]1(C)[C@@H]2[C@@H](O)[C@@H]2OC(=O)[C@H]1[C@@H]2C |
C24H27NO3 | CC(C)[C@@H]1C[C@](CCN2C(=O)C3=CC=CC=C3C2=O)(C2=CC=CC=C2)CCO1 |
C14H25NO5 | COCCOC[C@]1(CNC(=O)C2CC2)C[C@@H](O)[C@@H](O)C1 |
C15H28O3 | CC(CO)[C@H]1CC[C@](C)([C@@H]2CC[C@@](C)(O)[C@H]2C)O1 |
C24H18N2O2 | O=C(NC1=CC=CC2=CC=CC(NC(=O)C3=CC=CC=C3)=C12)C1=CC=CC=C1 |
C67H110O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C15H18N2O2 | CC(C)(O)[C@H](O)CC1=CC=C2C(CC#N)=CNC2=C1 |
C14H12N2O2 | COC1=CN=C(C(C)=O)C2=C1C1=CC=CC=C1N2 |
C20H25NO7 | CCCC[C@@H](NC(=O)CC1=C(C)C2=CC(OC)=C(OC)C=C2OC1=O)C(=O)O |
C19H34O4 | CCCCC/C=C\[C@H](O)[C@H]1O[C@@H]1CCCCCCCC(=O)OC |
C13H20N2O2 | O=C1CCC(=O)N1[C@H]1CCCN2CCCC[C@@H]12 |
C40H44O18 | OC[C@H]1O[C@@H](OC2=C(O)C=C(O)C=C2[C@@H]2[C@@H](C3=CC=C(O)C=C3)[C@@H](C3=CC=C(O)C=C3)[C@@H]2C2=CC(O)=CC(O)=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O |
C27H44O6 | C=C1[C@H](O)C[C@H]2[C@@](C)(COC(C)=O)C[C@@H](O)C[C@]2(C)[C@H]1CC/C(C)=C/COC(=O)[C@H](C)CC |
C20H33N3O3 | OC[C@H]1CC[C@@H](NC2(CC3=NOC(CN4CCCCC4)=C3)COC2)CC1 |
C15H25N | C1C[C@@H]2CC[C@@H]3CCC[C@@]24[C@@H]3CCCN4C1 |
C21H26O9 | C/C=C/C=C/C1=CC2=CC(O)=C(O[C@@H]3O[C@H](CO)[C@@H](OC)[C@H](O)[C@H]3O)C(O)=C2CO1 |
C20H30O3 | C[C@]12CC34CC[C@@H]5C(CO)(CO)CC(=O)C[C@@]5(C)C3CC1C2C4 |
C41H40O23 | CC(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OC2=CC(O)=CC3=[O+]C(C4=CC(O)=C(O)C(O)=C4)=C(O[C@@H]4O[C@H](COC(=O)/C=C\C5=CC=C(O)C=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C23)O[C@@H]1COC(=O)CC(=O)O |
C44H79O10P | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C28H24O12 | O=C(OC1[C@@H](O)[C@H](O)C(CO)O[C@H]1C1=C(O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=CC2=O)C1=CC=C(O)C=C1 |
C32H39N5O6 | CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)CC2=CC=CC=C2)[C@@H](C)OC(=O)CCNC(=O)[C@@H](CC2=CNC3=CC=CC=C23)NC1=O |
C18H28N6O2S | CN1[C@@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@H]1CCN2CC1=CSN=N1 |
C21H22N4O2 | COC1=CC=C(CCN(C)C2=NC=NC3=C2NC2=CC=CC=C23)C=C1OC |
C29H34O15 | COC1=CC=C(C2=CC(=O)C3=C(O)C(O[C@H]4O[C@@H](CO)[C@H](O[C@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@@H]5O)[C@@H](O)[C@@H]4O)=C(OC)C=C3O2)C=C1 |
C29H27NO3 | CCOC1=CC=C(N2C(=O)[C@H]3[C@@H]4C5=CC=CC=C5[C@H](C5=CC(C(C)C)=CC=C54)[C@@H]3C2=O)C=C1 |
C13H21NO3 | CC(N[C@@H](C)CO)=C1C(=O)CC(C)(C)CC1=O |
C52H100O6 | CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C20H26O6 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)[C@H](O)[C@@H](OC(=O)[C@@H](C)CC)[C@@H]12 |
C20H21N3 | CC1=CC(C)=C2[NH+]=C3C(=C(N)C2=C1)CCN3CC1=CC=CC=C1 |
C36H47N3O3S2 | C[C@]12CCSSCC34CC[C@H](CC#CC5=CC=CC=C5C[C@H]3CNC(N)=N4)C3=C4CC1C[C@H](CO)[C@@H](CCCO)[C@@]42CC3=O |
C15H30O3 | CC(C)CCCCCCCCCC[C@@H](O)C(=O)O |
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