formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C26H26N2O4 | COC1=CC=C(CCNC(=O)[C@@H](C2=CC=CC=C2)N2CC3=CC=CC=C3C2=O)C=C1OC |
C20H26O5 | C=C1C(=O)[C@]23C[C@@H]1C[C@@H](O)[C@H]2[C@@]1(CCCC(C)(C)[C@H]1C=O)COC3=O |
C19H27NO2 | CCCCN(CCCC)CC1=CC(=O)OC2=CC(C)=CC=C12 |
C16H21NO3 | CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)CC1=CC=CC(O)=C1)C2 |
C17H27NO5 | CCCCCCCC(O)/C=C/[C@@H]1[C@@H]2OC(=O)[C@@]1(O)C(O)=N[C@@H]2C |
C13H18N2O4 | CC(=O)NC1=CC=C(N[C@@H]2C[C@H](O)[C@@H](CO)O2)C=C1 |
C59H88N2O20 | C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@H](OC)[C@@H](C)[C@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)C3=C(O)C=CN(C)C3=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3O[C@@H](C)[C@H](OC)[C@@H](O)[C@@H]3OC)[C@H](OC)[C@H]2O)C1(C)C |
C11H10O2 | CC1=C[C@H](C(=O)O)C2=CC=CC=C12 |
C9H7NO3 | O=C(O)C1=CNC2=CC=C(O)C=C12 |
C54H72N2O12 | COCCCO[C@H]1CC[C@@]2(C)[C@@H](C1)C(=O)C1=C3[C@@]24C#CC[C@@H]2CN2C(=O)[C@@H]2N[C@@H](O)[C@@H]5O[C@@H]([C@H](CO)[C@H]5[C@]25C[C@H]2CCC6=CC(O)=CC=C6[C@H]2C5)C(O)(O)[C@@](C)(O)[C@H]2C[C@H](CC1)[C@]3(O)[C@]2(C)CC4 |
C57H110O6 | CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C25H26O14 | O=C1C(O[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O[C@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)=C(C2=CC=C(O)C=C2)OC2=CC(O)=CC(O)=C12 |
C11H10N6O2S | O=[N+]([O-])C1=CC=C(C2=NN=C(NC3=NCCN3)S2)C=C1 |
C16H18O7 | CCOC(=O)OC1=CC=C2OC(C)=C(C(=O)OCCOC)C2=C1 |
C12H16O | CC(C)CC(=O)CC1=CC=CC=C1 |
C26H36O9 | C=C1[C@@H](OC(C)=O)CC[C@]2(C)[C@H](O)C(=O)C3=C(CO)C[C@H](OC(C)=O)[C@@H]([C@@H](OC(C)=O)[C@@H]12)C3(C)C |
C24H29N3O4S | CS(=O)(=O)C1=CC=C(CN2CC3(C2)CN(C(=O)C2=CC=CC=C2)C[C@@H]2C[C@@H](O)CN23)C=C1 |
C15H20O | C=C1CC[C@@H](C(C)C)C2=CC(C)=C(O)C=C12 |
C24H22N4O3 | CC1=CC(C(N)=O)=CC=C1N1C(CCC(=O)O)=CC=C1C1=CC=C(N2C=CN=C2)C=C1 |
C20H32N4O4 | CC(C)CN1CC2(C1)C(=O)N(CCCN1CCCC1=O)C(=O)[C@@H]1C[C@@H](O)CN12 |
C19H21NO3 | CO[C@H]1C=CC2=CCN3CCC4=CC5=C(C=C4[C@]23C1)OCCO5 |
C23H29N7O4S | CC1=NN(C)C(C)=C1S(=O)(=O)N1CCN2CC(=O)NC3=CC(C4=CN(C)N=C4)=CC=C3OC[C@@H]2C1 |
C37H22N2O9 | COC1=CC=CC2=C1C(=O)C1=C3C2=C2OCOC2=CC3=C(C2=C3C(OC)=CC=CC3=C3C4=C(C=C5C(=O)C(=O)N(C)C2=C53)OCO4)C=N1 |
C13H14O6 | CCOC1=CC(CC(=O)CO)=CC=C1OC(=O)C=O |
C36H35ClN4O7S | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(O)=C(C(CC(=O)NC(CC1=CC=CC=C1)C1=NC=NN1)C1=CC=C(SC)C=C1)C(=O)C[C@H]3C |
C20H26O6 | C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O |
C22H34N2O3 | C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CNCCCN4CCCC4=O)[C@H]3C[C@@H]12 |
C46H71N5O8S | CC[C@@H](C)[C@H]1C(=O)N2CCCC[C@H]2C(=O)O[C@@H](C(C)(C)C)C[C@@H](C)C[C@H](O)[C@@H](C)C2=N[C@@H](/C=C(\C)C(=O)N[C@@H](CC3=CC=C(OC)C=C3)C(=O)N(C)[C@@H](C)C(=O)N1C)CS2 |
C12H15NO | CC(=O)N1C2=CC=CC=C2CC[C@H]1C |
C22H24O10 | COC1=CC=C([C@H]2COC3=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)=CC(O)=C3C2=O)C=C1 |
C42H54O7 | CC(C)=CCC/C(C)=C/CCC1=C[C@@](OC/C(=C\CC2=CC(O)=CC=C2O)CC/C=C(\C)CCC=C(C)C)(C2=CC(O)=CC=C2O)OC1=O |
C16H21BrN2O | C=CC(C)(C)[C@]12CC[N@+](C)([O-])[C@H]1NC1=CC(Br)=CC=C12 |
C23H29N5O4 | O=C(NC1CC1)N[C@@H]1C[C@H](C(=O)N2CCOCC2)[C@@H](O)[C@H]1C1=CN=C(C2=CC=CC=C2)N1 |
C24H35N3O5S | C=CCOC(=O)NC1=NC2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC(=O)N(C)CC=C)S1 |
C23H27NO3 | COC1=CC=C(CNCC[C@@H](C2=CC=C(C)C=C2)C2=CC=CO2)C=C1OC |
C38H52O4 | C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C/C(=C\C6=CC=CC=C6OC)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12 |
C17H26NO3 | CCC1=CC2=C(OCCO2)C(C(=O)C[N+](C)(C)C)=C1CC |
C26H36O5 | CC1(C)OC(=O)C=C[C@@]2(C)[C@@H]1C[C@@H](O)[C@@]1(C)C3=CC[C@@H]([C@H]4COC(=O)C4)[C@]3(C)CC[C@H]21 |
C51H98O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC |
C43H74O10 | CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O |
C20H28O4 | CC(C)C1=C(O)C(=O)C2=C(CC[C@H]3[C@@](C)(CO)CCC[C@]23C)C1=O |
C24H40O4 | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]21C |
C25H25NO5 | CC1=COC2=C1C(C)=CC1=C2C(C)=C(CC(=O)N[C@@H](CO)CC2=CC=CC=C2)C(=O)O1 |
C14H16N6O3 | CCN1C(=O)CC[C@H]1C1=NC(CNC(=O)C2=CN=CN=C2)=NO1 |
C48H85N3O15P2 | CCCCCCC=CCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C=CC(N)=NC2=O)C(O)[C@H]1O)OC(=O)CCCCCCCC=CCCCCCCCC |
C20H20ClN2 | C[N+](C)=C1C=CC(=C2C=CN(CC3=CC=C(Cl)C=C3)C=C2)C=C1 |
C57H110O6 | CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C17H22N4O3 | CC(=O)N1CC2(C1)CN(C(=O)C1=CC=CN=C1)C[C@H]1C[C@@H](O)CN12 |
C17H18O7 | CO[C@@H]1C2=CC=C(O)C(O)=C2OC[C@]1(O)CC1=CC=C(O)C(O)=C1 |
C43H48N4O16 | NC(N)[C@H](OC(=O)CC(=O)O)[C@H]1O[C@@H](OC2=CC(CN3C=C4C=CNC4=C3CO)=C3C(=C2)O[C@H](CC2=CC=CC=C2)[C@H]2C4=CC=C(OCO)C(OCCO)=C4O[C@@H]32)[C@H](O)[C@@H](O)[C@@H]1O |
C39H52O23 | C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/C2=CC=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
C30H39NO5 | C=C1[C@@H](C)[C@H]2[C@H](CC3=CC=CC=C3)N=C(O)[C@]23[C@H](OC(C)=O)/C=C\[C@](C)(O)C[C@@H](C)C/C=C\[C@H]3[C@@H]1O |
C26H27NO5 | COC1=CC=C(CCNC(=O)CCC2=C(C)C3=CC4=C(OC=C4C)C(C)=C3OC2=O)C=C1 |
C8H10BrNO2S | CN(C)[C@@H](C(=O)O)C1=CC(Br)=CS1 |
C17H27NO2 | C[C@@H]1CCCCN1C(=O)[C@]12CC[C@](C)(C(=O)C1)C2(C)C |
C27H46O | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@@H]4[C@@H]3CC[C@@]21C |
C9H18O6 | COC[C@H]1O[C@H](O)[C@@H](OC)[C@@H](OC)[C@@H]1O |
C52H86O22 | CO[C@]1(CC[C@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C |
C22H20O4 | CC1=CC=C(C(=O)COC2=CC=C3C4=C(CCC4)C(=O)OC3=C2C)C=C1 |
C60H116O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC(C)C |
C20H20NO4 | COC1=CC2=C(C=C1O)[C]1C=C3C=CC(OC)=C(OC)C3=CN1CC2 |
C26H29NO2 | CC1=CC=C([C@@H](CC(=O)N[C@@H](C)CC2=CC=CC=C2)C2=CC=CC=C2)C(O)=C1C |
C13H12N4O | CN1C(NO)=NC2=NC=C(C3=CC=CC=C3)C=C21 |
C35H38N2O8 | CCCOC1=CC=CC=C1N1C(=O)[C@@H]2[C@@H](C1=O)C1C(C)=C(C(=O)OCC)C2(C)[C@H]2C(=O)N(C3=CC=CC=C3OCCC)C(=O)[C@H]12 |
C32H36ClN3O4 | C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)[C@@H]1N(CCC2=CC=CC=C2)C(=O)[C@@H]2[C@@H](C(=O)NC3=CC=CC(Cl)=C3)[C@@H]3C=C[C@]21O3 |
C95H182O17P2 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C20H24N2O4 | CCCN1C(=O)C2=CC=CC=C2N[C@@H]1C1=CC(OC)=C(OC)C(OC)=C1 |
C26H44N6O10S | CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@H](CC(C)C)C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21 |
C21H32O5 | COC1=C(C(C)C)[C@@H](O)C2=C([C@@H]1O)[C@@]1(C)CCCC(C)(C)[C@@H]1[C@@]2(O)C=O |
C27H33N3O6 | COC1=CC2=C(C3=CC=C(N4CCC(C(N)=O)CC4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C25H19NO6 | CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CC(=O)NC1=CC=C2OC(=O)C=CC2=C1)C(=O)O3 |
C46H90O5 | CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C32H30O15 | COC1=CC(C2=CC(=O)C3=C(O)C(OC)=C(O[C@@H]4O[C@H](COC(=O)/C=C/C5=CC=C(O)C(O)=C5)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)=CC=C1O |
C12H14NO3 | COC1=CC2=C(CC[N+](C)=C2)C2=C1OCO2 |
C27H44O6 | CC(C)CC[C@H](O)[C@](C)(O)[C@H]1CC[C@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C |
C28H38O11 | CC(=O)OC[C@H]1O[C@@H](O[C@]23C[C@@H]4C(=O)C[C@@H](C)[C@@]5(CC[C@@H]2C5)[C@@]43C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
C20H28N2O | CCCC[C@]12CN3C[C@](C)(CN(C1)C3C1=CC=CC=C1C)C2=O |
C32H38O15 | CC(C)=CCC1=C(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O)C=C(O)C2=C1OC(C1=CC=C(O)C=C1)=C(O[C@@H]1OC(C)[C@H](O)C(O)[C@@H]1O)C2=O |
C62H89N11O13S2 | CC[C@H](C)[C@H](N)C(=O)N[C@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C1=O |
C29H37NO4 | COC1=CC=C([C@H]2C3CCCCC3(O)CCN2C(=O)/C=C/C2=CC=C(C(C)C)C=C2)C(OC)=C1 |
C20H29Cl2NO4 | C=C1C[C@@H](O)[C@H]2C(C)(C)[C@@H](Cl)[C@H](Cl)C[C@]2(C)[C@H]1C[C@H](O)[C@H]1CC(=O)NC1=O |
C48H92O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC |
C28H35N3O2 | CC(C)(C)C1=CC=C(C2=CC(C[C@H]3CNCC[C@H]3CC(=O)NCC3=CC=CC=C3)=NO2)C=C1 |
C20H30O | C=C(C=O)[C@H]1C/C=C(\C)CC/C=C(\C)CC/C=C(/C)CC1 |
C13H14O3 | C=C(C)[C@@H]1OC2=CC=C(C(C)=O)C=C2[C@@H]1O |
C20H34O4 | CCC1=C(OC)OC(CCCCCCCCC[C@H](C)O)=C(C)C1=O |
C21H18O7 | O=C(OC[C@]1(O)C(=O)C=C[C@@H](O)[C@@H]1OC(=O)C1=CC=CC=C1)C1=CC=CC=C1 |
C13H10Br2N2O2 | O=[N+]([O-])C1=CC=CC=C1[C@@H](Br)[C@H](Br)C1=CC=CC=N1 |
C19H25N3O5 | CN(CCC1=CC=CC=N1)[C@@H]1[C@H](O)[C@H](CO)O[C@@H]1CNC(=O)C1=CC=CO1 |
C15H20O4 | C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)O[C@]13CC[C@@](C)(O)[C@H]23 |
C28H35Cl2N3O4 | CCCCN1C(=O)[C@H]2[C@H](C(=O)NC3=CC(Cl)=CC(Cl)=C3)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)N[C@@H]1CCC[C@@H](C)[C@@H]1C |
C21H21NO3 | CC(=O)NC1=CC=C2C(=O)C=C(C3=CC=C(C(C)(C)C)C=C3)OC2=C1 |
C36H30O16 | O=C(O[C@H](CC1=CC=C(O)C(O)=C1)C(=O)O)C1=CC2=CC=C(O)C(O)=C2C(C(=O)O[C@H](CC2=CC=C(O)C(O)=C2)C(=O)O)C1C1=CC=C(O)C(O)=C1 |
C28H46N2 | C1=C2C[C@@H]3CN4CCCCCCCCCC[C@@]5(C4)CN(CCCC/C=C\C1)[C@H]2C[C@H]35 |
C22H33NO3 | CN[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2[C@H](O)C[C@]24C(=O)O[C@@H](C)[C@H]2CC[C@@H]34)C1 |
C21H42O3 | CCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)O |
C29H37NO9 | COC1=CC=C(C[C@@H]2NC(=O)[C@@]34OC(=O)OC=C[C@@](C)(O)C(=O)[C@@H](C)CC=C[C@H]3[C@H](O)[C@](C)(O)[C@@H](C)[C@@H]24)C=C1 |
C7H14O4 | C[C@H](O)[C@H](O)[C@](C)(O)CC=O |
C28H38O7 | CO[C@@H](C/C=C\C=C\CC/C=C/C[C@@H](C)/C=C/C(=C/C(=O)O)CC(=O)O)/C(C)=C\C=C(/C)C(=O)O |
C27H24O8 | CC1=CC(O)=C2C(=O)C3=C(O)C=CC=C3[C@@H]([C@H]3OC[C@@H](OC(=O)C4=CC=CC=C4)[C@@H](O)[C@@H]3O)C2=C1 |
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