formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C37H46O23 | O=C1C(C2=CC=C(O[C@@H]3OC[C@](O)(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O)C=C2)=COC2=CC(O[C@@H]3OC[C@@](O)(CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)=CC(O)=C12 |
C15H25Br2ClO | CC1(C)O[C@](C)([C@H]2CC[C@@](C)(Br)[C@H](Cl)C2)CC[C@H]1Br |
C15H24NO3 | COC1=CC2=C(C=C1OC)[C@H](C)[N+](C)(CCO)CC2 |
C13H18N2O5 | CC(C)(C)OC(=O)N[C@H](CC1=CC=C(O)N=C1)C(=O)O |
C59H100O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C30H37N5O5 | CC(C)[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)NC1=O |
C17H24N2O4 | CC(C)(C)C1=CC=C(NC(=O)N[C@@H]2CO[C@@H]3[C@@H]2OC[C@H]3O)C=C1 |
C16H11ClO3 | O=C1C=CC2=CC=C(OCC3=CC=CC(Cl)=C3)C=C2O1 |
C21H29BrN2 | CC(C)=CCN1C2=CC(Br)=CC=C2[C@@]2(CC=C(C)C)CCN(C)[C@@H]12 |
C10H18 | C=C[C@@H](C)CCCC(=C)C |
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 |
C38H74O7 | CCCCCCCCCCCCCC/C(=C/[C@H](O)CCCCCCCCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C41H76N2O15 | CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O |
C22H28N4O10 | CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COC1OC(CO)C(O)C1O)C1=NC(=O)NC(=O)C1=N2 |
C31H44O7 | C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)C[C@H]3O[C@]132 |
C16H24N2O7 | COC1=CC(=O)OC([C@H](CC(C)C)NC(=O)[C@@H](O)C[C@H](N)C(=O)O)=C1 |
C25H26ClN3O5 | CC(C)(CC(=O)O)CC(=O)N1CCN2C(=O)C3=CC(C4=CC=C(Cl)C=C4)=CC=C3NC(=O)[C@H]2C1 |
C22H25N3O4 | CCOC1=CC=C(C2=CC(C(=O)NCCC3=CC=C(OC)C(OC)=C3)=NN2)C=C1 |
C20H16BrNO | O=C(NC1=CC=C(Br)C=C1)C(C1=CC=CC=C1)C1=CC=CC=C1 |
C22H32O4 | C=C(CO)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3C(O)C[C@@]21C |
C27H27N3 | CC1=C(C(C2=CC=C(N(C)C)C=C2)C2=C(C)NC3=CC=CC=C23)C2=CC=CC=C2N1 |
C20H22N8O5 | CN(CC1=NC2=C(N)NC(=N)N=C2N=C1)C1=CC=C(C(=O)N[C@H](CCC(=O)O)C(=O)O)C=C1 |
C33H41NO7 | C[C@@H](NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C)C1=CC=CC=C1 |
C32H34N4O6 | CCC(C)[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)N1C(=O)NC2=CC=CC=C2C1=O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O |
C15H25N5O20P4 | N=C1C2=C(N=CN1C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)N(C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)C=N2 |
C20H25NO6 | CCC1=CC(=O)OC2=C(C)C(OC(=O)CCNC(=O)OC(C)(C)C)=CC=C12 |
C6H3Br2ClO | OC1=C(Br)C=C(Cl)C=C1Br |
C22H22N2O4 | C=C(C)COC1=CC=C2C(C)=C(CCC(=O)NC3=CC=CN=C3)C(=O)OC2=C1 |
C22H27NO8 | C[C@@H](CC(=O)NC(=O)C1=COC(/C=C/C=C/CCCCCCC(=O)O)=CC1=O)C(=O)O |
C25H26O7 | CC(C)=CCC1=C2O[C@H](C(C)(C)O)CC2=C(O)C2=C1OC=C(C1=CC=C(O)C=C1O)C2=O |
C46H88O6 | CCC(C)CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C27H28N2O2 | CC1=CC=CC(C)=C1N1CC(=O)N(C2=CC=CC=C2)[C@@H](C2=CC=C(C(C)C)C=C2)C1=O |
C38H49N3O7 | NC1=CC([C@@H](CC2=CCC=N2)C[C@H](OC2=CC([C@@H]3C=C[C@H]4C#C[C@H](CCO)CCCC[C@H](O)[C@@H]4[C@H](O)C3)=CC=C2O)[C@H](O)CO)=CC=N1 |
C23H40O2 | COC1=CC(O)=C(C)C(CCCCCCCCCCCCC(C)C)=C1 |
C22H24N4O3 | COC1=CC=CC=C1C1=CN2C[C@H](CNC(=O)NCC3=CC=CC=C3)OCC2=N1 |
C29H48O3 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3CC4(OCCO4)[C@H]4CC(=O)CC[C@]4(C)[C@@H]3CC[C@]12C |
C30H27N3O3 | CC1=CC(C)=C2N=C(O)[C@@]3(C2=C1)N1CCC[C@H]1[C@@H](C(=O)C1=CC=CC=C1)[C@]31C(O)=NC2=CC=CC=C21 |
C28H24O16 | O=C(O[C@H]1C(OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](CO)[C@@H](O)[C@@H]1O)C1=CC(O)=C(O)C(O)=C1 |
C15H19NO7 | CC(=O)N[C@H]1[C@H](OC2=CC=C(C=O)C=C2)O[C@H](CO)[C@@H](O)[C@@H]1O |
C22H28O6 | C=C(O)OC/C(=C/C)C(=O)O[C@H]1C/C(C)=C/CC/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12 |
C33H50O7 | CO[C@@H]1O[C@@H](C=C(C)C)C[C@H]1[C@@H]1CC=C2[C@]3(C)[C@H](O)C[C@H]4C(C)(C)OC(=O)C[C@H](OC(C)=O)[C@]4(C)[C@H]3CC[C@]21C |
C13H14O5 | CC(=O)C[C@@H]1CC(=O)C2=C(O)C=C(O)C=C2[C@H]1O |
C15H24O2 | CC(C)[C@@H]1CC[C@@](C)(O)[C@H]2CCC(C=O)=C[C@@H]12 |
C37H57N7O7 | CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)C(C)C)CCCNC(=O)[C@H](C(C)C)NC1=O |
C20H38O2 | CCCCCCCCCCCCCCCC[C@@H]1CCC(=O)O1 |
C22H21NO7 | COC1=CC=C(C2=COC3=CC(OC(=O)N4CCOCC4)=CC=C3C2=O)C=C1OC |
C23H20O9 | COC1=CC(C2=C3C(=O)OCC3=C(O)C3=C(OC)C4=C(C=C23)OCO4)=CC(OC)=C1OC |
C14H24N2O7 | CN[C@H]1[C@@H](O)[C@H]2O[C@@H]3O[C@H](C)CC(=O)[C@]3(O)O[C@H]2[C@@H](NC)[C@H]1O |
C25H34O5 | CC[C@@H](C)C(=O)O[C@H]1C=C2C(=O)O[C@@H](C3=COC=C3)C[C@@H]2[C@@]2(C)CCCC(C)(C)[C@H]12 |
C68H132O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
C17H31N3O2 | CC(=O)N1C[C@@H]2CN(C3CCCCC3)CCN2[C@](C)(CO)C1 |
C23H21N3O3 | CC(=O)N1N=C(C2=C(O)N(C)C3=CC=CC=C3C2=O)C[C@H]1/C=C/C1=CC=CC=C1 |
C24H35N5O3 | C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N(C)CCC#N)CC[C@@]2(C)CC[C@@H]1NC(=O)C1=CN=CN=C1 |
C25H28O5 | CC(C)(O)/C=C/CC1(C)CCC2=C(C=CC3=C2O[C@H](C2=CC=C(O)C=C2)CC3=O)O1 |
C27H29NO6 | C=C(C)COC1=CC=C2C(C)=C(CC(=O)N3CCC4=CC(OC)=C(OC)C=C4C3)C(=O)OC2=C1 |
C4H4N2O2 | O=C(O)C1=NNC=C1 |
C30H48O3 | C[C@@H]1CC[C@H](C(C)(C)O)O[C@H]2C[C@@]3(C)C4=C(CC[C@]3(C)[C@@H]12)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC4 |
C30H44O5 | C=C(C)[C@H]1CC[C@@](C)(O)[C@@H](C2=C(O)C(CC=C(C)C)(CC=C(C)C)C(=O)C(C(=O)C(C)C)=C2O)C1 |
C29H48O3 | CC(C)C(C)C/C=C/[C@@H](C)[C@H]1CCC2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
C17H28N4O2 | CC1(C)C[C@@H](NC(=O)CCCCCNC2=NC=CC=N2)CCO1 |
C23H30BrN5O | CC1=NC(C2=CC=CC=C2Br)=CC([C@H]2CN3CC[C@H]2C[C@@H]3CNC(=O)NC(C)C)=N1 |
C20H31ClO3 | CC(C)=CCC[C@]1(C)[C@@H](Cl)C[C@H](O)[C@]2(C)[C@@H]3C(=CC[C@@H]12)CO[C@H]3O |
C31H54O12 | CCCCCCCCC[C@@H](CCCCCCCCCC(=O)O)O[C@H]1O[C@@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]1OC(=O)CC(=O)O |
C16H12O5 | CC1=CC2=C(C(CC(=O)O)=C(C3=CC=CC=C3)O2)C(=O)O1 |
C49H94NO8P | CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC |
C7H6O4 | O=C1C=C2[C@H](OC=C[C@@H]2O)O1 |
C17H34N2O | CCCCCCCCCCNC(=O)NC1CCCCC1 |
C30H36N2O4 | COC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)C12CC3CC(CC(C3)C1)C2 |
C33H40O8 | COC1=CC=C(/C=C/C[C@@H]2C[C@@H]([C@H](O)C3=CC=C(OC)C(OC)=C3)CO[C@H]2C2=CC=C(OC)C(OC)=C2)C=C1OC |
C24H25NO6 | COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=CC2=C(C=C1OC)OC(=O)C=C2C |
C42H82O5 | CCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C20H32O4 | C[C@H]1C(=O)[C@@]23[C@H](O)C[C@@H]4C(C)(C)[C@@H](O)CC[C@@]4(C)[C@@H]2CC[C@@H]1[C@H]3O |
C26H30O6 | CC(C)CCOC(=O)COC1=CC=C2C(=O)C(OC3=CC=C(C(C)(C)C)C=C3)=COC2=C1 |
C23H26N2O4S | COC(=O)[C@H](CCSC)NC(=O)CN1C=CC2=CC=C(OCC3=CC=CC=C3)C=C21 |
C17H12O4 | CC#CC#CC#CC#CC#C[C@@H](COC(C)=O)OC(C)=O |
C30H52O | CC1(C)CCC[C@@]2(C)[C@@H]1CC[C@]1(C)[C@H]2CC[C@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]21C |
C16H15NO3 | COC1=CC=CC(NC(=O)CC(=O)C2=CC=CC=C2)=C1 |
C53H104O5 | CCCCCCCCCCCCCCCCCCOC[C@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC |
C20H30O6 | C=C1C(=O)O[C@H]2[C@@H](O)[C@H](C)CCC[C@](C)(OO)/C=C/C[C@@]3(C)O[C@@H]3C[C@@H]12 |
C58H106N10O12 | CCCCCCC(C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)CC(O)CC(=O)CC)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO)[C@@H](C)CC)[C@@H](C)CC |
C15H22O3 | CC1=C(C=O)[C@H]2[C@@H](C(C)C)CC[C@]1(C)[C@@H]2C(=O)O |
C54H65N3O10 | C[C@H](O)C/C(C(=O)O)=C1/CC[C@]2(N=C(N)N)C=C[C@@]3(C[C@@]4(O)C=C[C@]5(O)C6=C7C(=O)C[C@@]3(C)[C@]64CCC#CC[C@]3(C)C(=O)CC[C@@]7(C)[C@@H]3[C@@H]5C3=CC4=CC=CC=C4CC3)[C@H](CCO)[C@@]2(O)[C@@H]1O |
C20H24O2 | C[C@@]12C=CC3=C(C=CO3)[C@@H]1CC[C@@]13C=C(CO)[C@@H](CC[C@@H]12)C3 |
C19H21NO6 | CC1=C(CCC(=O)N2CCC(C(=O)O)CC2)C(=O)OC2=CC(O)=CC=C12 |
C15H11NO4 | O=C1OC2=CC=CC=C2C2=C1C=C[C@@]1(CN=C(O)C1)O2 |
C26H44N8O7 | CC[C@H](C)[C@H](O)C(=O)N1NCCC[C@@H]1C(=O)N1NCCC[C@@H]1C(=O)N1NCCC[C@@H]1C(=O)N1NCCC[C@@H]1C(=O)O |
C21H22N2O3.ClH | Cl.O=C(O)C1=CCCN(CCON=C(C2=CC=CC=C2)C2=CC=CC=C2)C1 |
C15H16O5 | CCCC1=C(C)C2=CC=C(OCC(=O)O)C=C2OC1=O |
C3H5IO2 | COC(=O)CI |
C54H104O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCC(C)CC |
C14H15NO2 | NC(=O)C[C@H](CC1=CC=CC=C1)C1=CC=CO1 |
C14H15NO3 | COC1=CC=C([C@@H](N)CC(=O)O)C2=CC=CC=C12 |
C62H117NO21 | CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O[C@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCC(C)C |
C27H42O4 | CC(=O)O[C@H]1CC2[C@@]3(C)CCCC(C)(C)C3CC[C@@]2(C)C2CC=C(C=O)[C@H](CO)[C@]21C |
C17H24O10 | 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 |
C21H29N3O2 | CCN(C(=O)C1=CC(C)=CC(OC[C@H](C)NC2=CC=NC=C2)=C1)C(C)C |
C32H36N2O5 | CC1=C(O)C(=O)[C@@H]2CC(=O)[C@@]34C(=O)N[C@@H](CC5=CNC6=CC=CC=C56)[C@@H]3[C@H](C)[C@@]3(C)O[C@H]3[C@@H]4C=CC[C@H](C)[C@@H]12 |
C17H26N2O4 | COCC(=O)N[C@H]1CO[C@@H](CN(C)CCC2=CC=CC=C2)[C@@H]1O |
C10H13ClO4 | CC=CC1=C[C@@H](O)[C@@H](Cl)[C@@]1(O)C(=O)OC |
C21H34O6 | COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@@H]4C[C@]3(C[C@@]4(O)CO)[C@@H](O)[C@@H](O)[C@@H]21 |
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