formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C42H74NO10P | CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC/C=C\CCCCCC |
C25H32O5 | C=C1C[C@@H](OC(=O)C2=CC=CC=C2)[C@@H]2[C@H](C(=O)OC)CCC[C@]2(C)[C@@H]1CCC(C)=O |
C31H38O9 | CC(C)CC(=O)O[C@@H]1[C@H](O)[C@]23C(=O)C=C[C@]2(COC3(C)C)[C@H]2CC[C@@]3(C)[C@H](C4=COC=C4)OC(=O)[C@H]4O[C@]43[C@]12C |
C38H72O6 | CCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C |
C15H15NO | CCN1C2=CC=CC=C2C2=CC(CO)=CC=C21 |
C35H27ClN2O7 | CC1=C(OC2=CC=C(Cl)C=C2)C(=O)C2=CC=C(OC(=O)[C@@H](CC3=CNC4=CC=CC=C34)NC(=O)OCC3=CC=CC=C3)C=C2O1 |
C26H17NO5 | O=C1[C@@H]2[C@@H](C3=CC=CC=C3)OC3(C(=O)C4=CC=CC=C4C3=O)[C@@H]2C(=O)N1C1=CC=CC=C1 |
C15H22O3 | CC1(C)O[C@@H]1CC[C@@]1(C)[C@@H]2C=C(C(=O)O)CC[C@@H]21 |
C20H40O2 | CC[C@@H](C)CCCCCCCCCCCCCCC(=O)OC |
C35H42O14 | C=C1[C@@H](O)C[C@H](OC(C)=O)[C@@]2(COC(=O)C3=CC=CC=C3)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]3(O)[C@@]4(C)OC[C@]3(C)[C@@H](CC4=O)[C@H](OC(C)=O)[C@H]12 |
C23H24N2O5 | CCCCCN1C(=O)C(C(=O)NC2=CC=CC=C2C(=O)OC)=C(O)C2=CC=CC=C21 |
C24H25N3O3 | COC1=CC=C2NC3=C(CN(C(=O)CCN4C=CC5=C(OC)C=CC=C54)CC3)C2=C1 |
C32H42N4 | C[C@@H]1C[C@H]2CC3=NC=C(C4=CC=C5C(=N4)C[C@@H]4C[C@@H](C)C[C@]56NCCC[C@H]46)C=C3[C@]3(C1)NCCC[C@H]23 |
C42H56N4O5S2 | CC#CC1=CC=C(C2=CC=C(C(=O)[C@H]3CC[C@H]([C@H](CC4=CC(O)=CC(NC[C@H](C)O)=C4)NC(=N)NC4CCCCC4)C[C@@]34CC[C@H]([C@H](O)CO)C4)S2)S1 |
C45H73N7O19S | CCCCCC(=O)OC[C@H]1O[C@H](O[C@@H]2C[C@@H]3[C@@H](O)[C@@]4(C2)OC(=O)N[C@H]4[C@H](C(=O)NCCC2=CCN(C(=N)N)C2)N3C(=O)[C@H](NC(=O)[C@H](COS(=O)(=O)O)OC)[C@@H](C)CC)[C@H](OC(=O)CCCCC)[C@@H](O)[C@H]1O |
C34H63NO5 | CC(C)CCCCCCC/C=C/CCC(=O)O[C@@H](CCCCCCCCCCCC(C)C)CC(=O)NCC(=O)O |
C19H31NO4 | CCC(C)(C)OC[C@H](O)CN1CCC2=CC(OC)=C(OC)C=C2C1 |
C15H14O6 | C=C1C(=O)O[C@@H]2C[C@@]3(C)O[C@@H]3[C@@H]3O[C@@H]3C3=C[C@@H](OC3=O)[C@H]12 |
C20H30O2 | C=C1C(=O)[C@@]23CC[C@H]4[C@@](C)(CO)CCC[C@]4(C)[C@H]2CC[C@@H]1C3 |
C20H24O7 | C/C=C(\C)C(=O)O[C@@H]1CC2=C3[C@H](C[C@@](C)(O)[C@@H]3[C@H]3OC(=O)[C@H](C)[C@@H]31)OC2=O |
C15H24O3 | C=C(CO)C12O[C@H]1[C@@]1(C)[C@H](CCC[C@@H]1C)C[C@@H]2O |
C51H72N2O6 | CCC[C@H](C[C@@H](O)[C@H]1O[C@]1(C)[C@H]1CCC[C@@H]1C1=CC=CC(N)=C1)C1=C2CC[C@@H]3[C@]4(C)C[C@@H](C5=CC=CC(O)=C5)C(=O)C(C)(C)[C@@H]4[C@@H](NC[C@H](C)O)C[C@]3(C)[C@@]2(C)CC1=O |
C28H32O15 | COC1=C(O)C=C2OC(C3=CC=C(O[C@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O[C@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@@H]4O)C=C3)=CC(=O)C2=C1O |
C17H14O3 | O=C1O[C@H](O)C(CC2=CC=CC=C2)=C1C1=CC=CC=C1 |
C44H73N11O19 | C/C=C(/NC(=O)[C@H](CCCN(O)C(C)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](NC(=O)CCCCCCCCC)[C@@H](O)C(=O)O)C(=O)N[C@H](CO)C(=O)N[C@@H]1CCCN(O)C1=O |
C29H43NO10 | C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(/C=N/O)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H](O)[C@H](O)[C@H]1O |
C61H116O6 | CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C36H44O11 | C=C(C)[C@H]1C=C[C@@H](OC(=O)C2=CC=CC=C2)[C@@]23CO[C@@](C)([C@H](OC(C)=O)[C@@]4(OC(C)=O)C[C@H](C)[C@H](OC(=O)CC)[C@@H]4[C@H]2OC(C)=O)[C@H]13 |
C41H47NO17 | CC(=O)OC[C@@]12[C@H](OC(=O)C3=CC=CC=C3)[C@H](O)[C@H]3OC(=O)[C@@H](C)[C@@H](C)C4=NC=CC=C4C(=O)OC[C@]4(C)O[C@]1([C@@H](OC(C)=O)[C@@H]4[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@]3(C)O |
C64H124O6 | CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C25H40O9 | C=C[C@](C)(O)CC/C=C(\C)C[C@@H](C=C(C)C)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O |
C21H21N3O2 | CC(=O)N1C2=CC=CC=C2C[C@H]1C(=O)NCCC1=CNC2=CC=CC=C12 |
C38H58O13 | C=C1[C@H](O)[C@H]2[C@@H](OC(=O)[C@H](C)CC)[C@](C)(OC(=O)[C@H](C)CC)C[C@]2(O)C(=O)[C@@H](C)/C=C/C(C)(C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(=O)C(C)C |
C21H38O | C#C/C=C\[C@@H](O)CCCCCCCCCCC(C)CCCC |
C28H32N2OS | CCCSC1=NC2=C(C(=O)N1CC1=CC=C(C)C=C1)C1(CCCCC1)CC1=CC=CC=C12 |
C14H32N4 | CC1(C)NCCCNCCNCCCNC1(C)C |
C15H24O3 | C[C@]12CCCC(CO)(CO)[C@@H]3[C@H]1CC=C(CO)[C@@H]32 |
C36H29NO5 | CCN(CC)C1=CC=C([C@H]2[C@]3(O[C@H](C4=CC=CC=C4)[C@@]24C(=O)C2=CC=CC=C2C4=O)C(=O)C2=CC=CC=C2C3=O)C=C1 |
C30H26ClNO5 | COC1=CC=C2C(=C1)C(C(=O)COC1=CC3=C(C=C1Cl)C(C)=C(CC1=CC=CC=C1)C(=O)O3)=C(C)N2C |
C35H38N4O3 | O=C(NCCC1=CC=CC=C1)NCCC1=CC=CC=C1C(=O)NCCC1=CC=CC=C1C(=O)NCCC1=CC=CC=C1 |
C27H36O8 | CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C |
C15H22N2O16P2 | C[C@@H]1O[C@H](OP(=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](N3C=CC(=O)NC3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)C1=O |
C24H21NO3 | CCC1=CC=CC=C1N1COC2=C(C=C3C(=C2C)OC(=O)C2=CC=CC=C23)C1 |
C5H10O2 | C=C(CO)CCO |
C20H20N2O5 | COC1=CC=C(C2=CC=C3NC(=O)[C@@H]4C[C@@H](O)CN4C(=O)C3=C2)C(OC)=C1 |
C22H29ClO7 | C=C1CC[C@@H](OC(C)=O)[C@@]2(C)C=CC(=O)[C@H](C)[C@@H]2[C@@H](O)[C@]2(O)[C@@H](C)C(=O)O[C@H]2[C@H]1Cl |
C27H42N4O5 | CNC(=N)N1C=C[C@H](CNCCO)[C@@]2(C1)[C@@H]1CC[C@H]3CCCC[C@H](OC)[C@]4(O)C[C@@]32C(=C4C(=O)O)C1 |
C47H84O5 | CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC |
C26H23NO4 | COC1=CC=C(CCN2COC3=CC=C4C(C5=CC=CC=C5)=CC(=O)OC4=C3C2)C=C1 |
C54H104O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCC(C)CC |
C17H17NO2 | O=C(NC[C@@H]1OCCC2=CC=CC=C21)C1=CC=CC=C1 |
C30H44O8 | CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)CC2)[C@@H]1O |
C65H116O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C23H29N3O2 | CCOC1=CC=CC([C@@H]2CC(C3=CC=CC=C3)=NC3(CCN(C)CC3)N2)=C1O |
C61H112O6 | CCCCCCCC/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC |
C26H30O8 | C=C1CC2[C@@]3(C)C=CC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)C2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C |
C29H34O6 | C=CC(C)(C)C1=C2O[C@]34C[C@@H]5[C@H](C=C3C(=O)C2=C(OC)C=C1O)[C@@](CC=C(C)C)(OC5(C)C)C4=O |
C29H38N4O6 | COC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CCN2CCOCC2)[C@H]4C(=O)NC2CCCCC2)C=C1 |
C11H18N2 | CCCCC1=NC(C)=C(C)N=C1C |
C15H20O2 | C[C@H]1CC2=C(C=C3CC(C)(C)C[C@@H]31)C(=O)OC2 |
C13H22O | CC1=C[C@@H](C)[C@H]2CO[C@@H](C(C)C)[C@@H]1C2 |
C21H18Cl2N4O3 | CC1=CC=CC=C1OC1=NC2=C(C(=O)N(C)C(=O)N2C)N1CC1=CC=C(Cl)C(Cl)=C1 |
C29H33NO6 | COC1=CC=C(CCNC(=O)C2=C(C)C3=C4C(=O)CC5(CCCCCC5)OC4=CC=C3O2)C=C1OC |
C22H34O5 | CC(=O)OC[C@]1(O)C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@H]1C3 |
C11H14O2 | CC(=O)[C@@H](C)C1=CC=C(C)C=C1O |
C18H30N4O2S2 | CN1CCN(C[C@H]2CN3CC[C@H]2C[C@@H]3CNS(=O)(=O)C2=CC=CS2)CC1 |
C26H16O5 | O=C1OC2=C(C3=CC=CC=C3)C(=O)C(O)=C(C3=CC=CC=C3)C2=C1C1=CC=C(O)C=C1 |
C27H28O11 | CC(=O)O[C@@H]1O[C@@H]([C@]2(O)C3=CC=CC(O)=C3C(=O)C3=C(O)C=C(C)C=C32)[C@H](O)[C@@H](OC(=O)C=C(C)C)[C@H]1O |
C21H23N3O3 | COC1=CC=C(CCNC(=O)CCC2=NC3=CC=CC=C3N(C)C2=O)C=C1 |
C63H108O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC |
C30H32O10 | CC(C)=C[C@@H](O)[C@]12O[C@@H]1C(=O)C1=C(C2=O)[C@H]2O[C@H](C)[C@H]1[C@@H]1[C@H](C)OC=C3C(=O)[C@@]4([C@H](O)C=C(C)C)O[C@@H]4C(=O)[C@@]312 |
C23H21N3O5 | COC1=CC2=C(C=C1CCC(=O)NCC1=NC(C3=CC=CC=C3)=NO1)C(C)=CC(=O)O2 |
C57H110O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC |
C16H21NO4 | CN1[C@@H]2C[C@@H](OC(=O)CC3=CC=CC=C3)C[C@H]1[C@H](O)[C@@H]2O |
C60H52O24 | O=C(OC[C@H]1O[C@@H](OC2=CC(O)=C3C(=O)C=C(C4=CC=C(O)C=C4)OC3=C2)[C@H](O)[C@@H](O)[C@@H]1O)[C@H]1[C@H](C(=O)OC[C@H]2O[C@@H](OC3=CC(O)=C4C(=O)C=C(C5=CC=C(O)C=C5)OC4=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](C2=CC=C(O)C=C2)[C@H]1C1=CC=C(O)C=C1 |
C21H22O5 | COC1=CC=CC2=C1[C@@H](C1=CC=C3C[C@@](C)(O)CC(=O)C3=C1)O[C@@H]2OC |
C25H25NO6 | C[C@H](OC1=CC=C2C3=C(CCCC3)C(=O)OC2=C1)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
C22H30O6 | C/C=C(/C)C(=O)O[C@H]1CC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@H]2[C@@]1(C)OC(C)=O |
C20H25NO3 | CC1CCN(CC2=C(O)C=CC3=C2OC(=O)C2=C3CCCC2)CC1 |
C53H98O6 | CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C19H26N2O5S | COCCCNC(=O)[C@H]1N2C(=O)C3=C(C=CC(OC)=C3OC)[C@H]2SC1(C)C |
C14H20N2O3 | CN1[C@@H]2C[C@@H](O)C[C@H]1[C@H](OC(=O)C1=CC=CN1C)C2 |
C21H32N2O3 | CCOC1=CC=C(C2N3C[C@]4(CC)CN2C[C@](CC)(C3)C4O)C=C1OC |
C30H40O7 | CCC/C=C\C=C\C=C/C(=O)OC[C@@]1(C)C2[C@@H]3C=C(CO)[C@@H](O)[C@]4(O)[C@@H](O)C(C)=C[C@@]4(C3=O)[C@H](C)C[C@H]21 |
C31H44O8 | COC(=O)[C@H](C)CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O |
C13H21NO3 | C/C=C(/C)C(=O)O[C@H]1C[C@H]2C[C@H](O)[C@@H](C1)N2C |
C34H39NO12 | CC(=O)OC[C@]12[C@H](OC(=O)C3=CC=CC=C3)[C@H](OC(=O)C3=CC=CN=C3)[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2O |
C18H22N2O7 | COC1=CC(C(=O)NNC(=O)[C@H]2CC=CC[C@H]2C(=O)O)=CC(OC)=C1OC |
C32H34N4O7 | COC1=CC=CC(N2C(=O)N=C(O)[C@@](CC3=CC=C(OC)C=C3OC)(CN3C[C@@H]4C[C@H](C3)C3=CC=CC(=O)N3C4)C2=O)=C1 |
C19H17NO4 | COC1=CC=C(C(=O)C2=C(C)C3=CC=C(NC(C)=O)C=C3O2)C=C1 |
C38H34O14 | COC(=O)C12OC3=CC(C)=C(C4=C(C)C=C5OC6(CO)C(=C(O)C5=C4O)C(=O)CC[C@H]6O)C(O)=C3C(O)=C1C(=O)CC[C@H]2OC(=O)C1=CC=CC=C1 |
C29H32N4O4 | COC1=CC=C(C2=CC([C@H]3CN4CC[C@H]3C[C@@H]4COC(=O)NC3=CC=C(C(C)=O)C=C3)=NC(C)=N2)C=C1 |
C27H38N2O3 | CCC[C@@H](N(NC(=O)C1=CC=CC(OC)=C1CC)C(=O)C1=CC(C)=CC(C)=C1)C(C)(C)C |
C15H16O4 | CC(=O)OC[C@]1(C)C=CC2=CC(C(C)=O)=CC=C2O1 |
C34H50N8O7 | CC(C)C[C@@H]1/N=C(\O)[C@H](CC2=CNC3=CC=CC=C23)/N=C(\O)C/N=C(\O)[C@H](CC(N)=O)/N=C(\O)[C@H](C(C)C)/N=C(\O)[C@@H](CC(C)C)/N=C/1O |
C22H34O3 | C=C/C(C)=C/C[C@@H]1C(=C)CC[C@@H]2[C@](C)(CO)[C@H](OC(C)=O)CC[C@]21C |
C52H100O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C50H96O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)C |
C29H44O6 | C[C@H](C(=O)CC[C@](C)(O)C(=O)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@](C)(C(=O)O)[C@@H]1CC3 |
C5H8N2 | CC1=NC=CN1C |
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