formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C36H60O12 | CC1(C)O[C@](C(=O)O)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)[C@@H]4CC[C@]23C)C[C@H](O)[C@@H]1O |
C27H40O3 | CC(C)=CCC/C(C)=C/[C@H](O)C/C(C)=C/CC/C(C)=C/CC1=CC(O)=CC(C)=C1O |
C21H26O6 | CC(=O)O[C@@H]1CC[C@H]2CC3(C=C[C@H]21)/C=C1/C(=O)CC(C[C@@H](O)CC3)OC1=O |
C25H24ClN5O6 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(NC1=CC=C(C2=NN(CCO)N=N2)C=C1)C[C@H]3C |
C15H25BrO | CC1(C)C[C@@H]([C@@]23CC[C@@](C)(O)[C@@H]2C3)CC[C@@H]1Br |
C16H18O5 | CC(C)=C[C@H]1C[C@@H](CC(=O)C2=CC(O)=CC=C2O)C(=O)O1 |
C16H22O12 | COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]2C(=O)[C@@H](O)C[C@]12O |
C23H18N2O3 | CC1=CC=C(C(=O)C2=C(C)C3=CC(NC(=O)C4=CC=NC=C4)=CC=C3O2)C=C1 |
C27H24ClNO6 | COC1=CC=C(CCNC(=O)COC2=CC=C3C(=O)C(C4=CC=C(Cl)C=C4)=COC3=C2)C=C1OC |
C53H84O22 | C[C@@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4CC[C@]5(C)[C@H](CC[C@]6(C)[C@H]5CC=C5[C@@H]7CC(C)(C)CC[C@@]7(C(=O)O)CC[C@@]56C)C4(C)C)O[C@H]3C(=O)O)O[C@H]2CO)[C@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O |
C10H14O5 | C[C@H]1C[C@@H]2OC(=O)[C@H]3[C@@H]2[C@]1(O)CO[C@@H]3O |
C65H104O31 | COC(=O)[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6OC[C@@H](O)[C@H](O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@... |
C24H25NO5 | CC1(C)C[C@@H]2OC(=O)[C@H](CC3=CC=CC=C3)N=C2[C@@]23C(=O)OC4OCC(=CC[C@@H]12)[C@H]43 |
C23H26N2O6 | COC(=O)C1=C[C@]2(O)CCCN3CC[C@]4(C3=O)C3=CC=CC=C3N(C(=O)OC)C14CC2 |
C27H46O11 | C=C1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]1C[C@H](C(C)(C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O)C[C@@H]2C |
C22H29NO6 | COCCNC(=O)CCC1=C(C)C2=C(OC)C=C3OC(C)(C)CCC3=C2OC1=O |
C25H22ClNO6 | CC1=C(C)C2=CC3=C(C=C2O1)OC(=O)C(CC(=O)N[C@H](CC1=CC=C(Cl)C=C1)C(=O)O)=C3C |
C17H15NO4 | CC1=CC(=O)OC2=C3CN(CC4=CC=CO4)COC3=CC=C12 |
C23H27N3O6 | COC1=CC2=C(C=C1OC)CN(C(=O)NCCC(=O)NCC1=CC=C3OCOC3=C1)CC2 |
C17H18O6 | COC1=CC(O)=C2C[C@H](O)[C@@H](C3=CC=C(OC)C(O)=C3)OC2=C1 |
C48H75N7O13 | CCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C\C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC2=CC=C(O)C=C2)C(=O)OC1)C(C)C)C(C)C |
C23H26N2O4 | CCCCC1=CC(=O)OC2=CC(C)=CC(OCC(=O)NCCC3=CC=CC=N3)=C12 |
C27H35N3O2S | CCCCN1C(SCC(=O)N2CCCCC2)=NC2=C(C1=O)C1(CCCC1)CC1=CC=CC=C12 |
C53H102O6 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
C68H80N18O16S6 | C=C(NC(=O)C1=CSC(C2=N[C@@H]3C4=CSC(=N4)C4/N=C(/S)C5=CSC(=N5)C(C(C)(O)C(C)O)/N=C(\O)C5CSC(=N5)C(=C/C)/N=C(\O)C(C(C)O)/N=C(\O)C5=CSC(=N5)[C@]3(CC2)/N=C(/O)[C@H](C)/N=C(/O)C(=C)/N=C(/O)C(C)/N=C(/O)C(C(C)C)NC2C=CC3=C(C(C)O)C=C(N=C3[C@H]2O)C(=O)OC4C)=N1)C(N)=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 |
C31H43N3O4 | CC1=CC=C(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CCC(C)C)[C@@H]4C(=O)N[C@@H]2CCC[C@H](C)[C@@H]2C)C=C1C |
C33H37N3O7 | CCOC1=CC=C(NC(=O)[C@@H]2[C@@H]3C=C[C@]4(O3)[C@@H]2C(=O)N(CC2=CC=C3OCOC3=C2)[C@H]4C(=O)N[C@@H]2CCCC[C@H]2C)C=C1 |
C17H14Cl2O5 | COC1=CC2=C(OC3=CC(OC)=C(Cl)C(C)=C3C(=O)O2)C(C)=C1Cl |
C31H39N5O6 | COC1=CC2=C(C3=CC=C(NCCCCCC(=O)NC4=NN(C)C=C4)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C24H25NO6 | COC1=CC=C(OC)C([C@@]2(O)C3=CC=C4NC(C)=C(OC)C(=O)C4=C3[C@@H]3CC[C@H]2O3)=C1 |
C20H20O11 | O=C1C2=C(O)C=C(O)C=C2O[C@@H](C2=CC=C(O)C(O)=C2)[C@H]1O[C@@H]1OC[C@@](O)(CO)[C@H]1O |
C59H62N2O23 | COC1=CC(C(=O)O[C@H]2[C@@H]3[C@H](OC(C)=O)[C@@]45O[C@@]3(C)COC(=O)C3=CC=CN=C3/C=C\[C@H](C)C(=O)O[C@@H]([C@@H](OC(=O)C3=CC=CC=C3)[C@H](OC(C)=O)[C@@]4(COC(=O)C3=CC=CN=C3)[C@@H]2OC(=O)C(C)(C)OC(C)=O)[C@]5(C)O)=CC(OC)=C1OC |
C20H26N4 | C1=CC=C(C2=NN3C(=N2)N[C@H]2CCCC[C@H]2C32CCCCC2)C=C1 |
C48H78O19 | C[C@@H]1O[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@]4(C)[C@@H]3C=CC3=C5CC(C)(C)[C@@H](O)C[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)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](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O |
C17H16O7 | COC1=CC(O)=C2C(=O)[C@@H](O)[C@@H](C3=CC=C(O)C(OC)=C3)OC2=C1 |
C63H106O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC |
C53H102O6 | CCC(C)CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC |
C15H24O3 | CC(C)[C@@H]1[C@@H](O)C[C@@]2(C)[C@H](O)CCC(C=O)=C[C@@H]12 |
C30H36O10 | COC1=CC([C@@H](O)[C@H](CO)OC2=CC=C(C[C@H]3CO[C@H](C4=CC=C(O)C(OC)=C4)[C@H]3CO)C=C2OC)=CC=C1O |
C15H30O3 | CCCCC[C@H](O)CCCCCCCC(=O)OC |
C83H146O17P2 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C45H60O15 | CC(C)[C@H]1CC[C@@](O)(COC(=O)C2=C[C@@H]3[C@@H](C(C)C)CC[C@@](O)(COC(=O)/C(=C/[C@H]4C5=C(CC[C@H]4C(C)C)COC5=O)CO)[C@H]3C(=O)OC2)[C@H]2C(=O)OCC(C(=O)O)=C[C@H]12 |
C16H12O6 | CC1=CC[C@@H](C2=CC(=O)C3=C(O)C=CC(O)=C3C2=O)OC1=O |
C59H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC |
C33H44O17 | COC1=CC=C(C[C@H]2COC(=O)[C@]2(O)CC2=CC=C(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C(OC)=C2)C=C1OC |
C26H44O7 | CO[C@]1(C)CCC[C@@]2(C)[C@H]1CC=C1C[C@@](C)(CCO[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)CC[C@@H]12 |
C52H100O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCCC(C)C |
C5H12O8P2 | C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CO |
C35H60O6 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5OC(CO)[C@@H](O)C(O)C5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C19H14O6 | CC1=CC=C2OC(C3=CC(C(=O)O)=CC4=C3OCOC4)=CC(=O)C2=C1 |
C40H78O13P2 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC |
C28H32O15 | COC1=C(O[C@@H]2O[C@@H](C)[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=CC2=C1O/C(=C\C1=CC=C(O)C(O)=C1)C2=O |
C64H124O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C36H53NO9 | CNCC[C@@H](C)[C@H](C)[C@H](O)[C@@H]1O[C@H]2C[C@@]3(O)C4=CC(=O)[C@@H]5[C@H](C6=CC=C(O)C(O)=C6)[C@@H](O)[C@@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@]1(C)O |
C17H14O4 | COC1=CC=C(C2=C(O)C(=O)C3=CC(C)=CC=C3O2)C=C1 |
C45H64N2O7 | C[C@@H]1CCO[C@]([C@H]2C[C@H]3CCC4=C5[C@@H]6[C@H](C[C@@H]7CCC[C@]68[C@@H](C[C@@H](O)C[C@@H]78)C4=O)C[C@@]2(C)[C@]53O)([C@H]2O[C@@H]2[C@](C)(O)[C@](C)(CO)CCC2=CC=[NH+]C(N)=C2)C1 |
C47H66N8O11 | CCCCCCCCCCCC(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)NCCC(=O)N[C@H](CC2=CNC3=CC=CC=C23)C(=O)N[C@@H](CO)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)O[C@@H]1C |
C19H25NO7S | CCOC(=S)/C=N\CC1=CC=C(O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)C=C1 |
C37H64Br2O2 | CCCCCCCCCC(=O)O[C@H]1CC[C@]2(C)[C@@H]3CC[C@]4(C)[C@H](CC[C@H]4[C@H](C)CCCC(C)C)[C@H]3C[C@H](Br)[C@@]2(Br)C1 |
C20H24O4 | C=C1C(=O)[C@@]23[C@@H](CC[C@@H]1[C@@H]2O)[C@@]1(C)O[C@@H]3CC2=C1C(=O)CC2(C)C |
C30H58O5 | CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)CC |
C19H26N2O | CC1=CC=C2C(=C1)[C@@H]1CN(C)CC[C@@H]1N2C(=O)C1CCCC1 |
C15H20O4 | C=C1C[C@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@@H]1[C@@H](O)C[C@@]2(C)O |
C21H20N2O4 | COC1=CC2=C(C=C1OC)C1=CC(OCC3=CC=CC=C3)=NC(=O)N1CC2 |
C21H38NO4P | CCOP(=O)(OCC)[C@H](C1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1)N(C)C |
C31H42N2O6 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)NCCC5=CC=C(O)C(O)=C5)CC[C@]4(C)[C@H]3CC[C@@]21C |
C18H18O8 | COC1=C(C)C(C2=C(C)C(OC)=C3OCOC3=C2O)=C(O)C2=C1OCO2 |
C28H42O3 | C/C=C\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\[C@@H](C)/C=C(\C)[C@H](O)[C@H](C)[C@H](C)OC(C)=O |
C18H32O5 | CCCCC[C@@H]1CCCC(O)C[C@@H](O)C[C@H](O)C/C=C\C(=O)O1 |
C53H102O6 | CCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C9H10O5 | CC(=O)OC[C@@H](O)/C=C1/C=CC(=O)O1 |
C27H38O5 | CC(C)=CCC/C(=C/CC/C(C)=C/CC[C@@](C)(O)/C=C\C1=CC(O)=C(C)C=C1O)C(=O)O |
C59H104O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C22H24Br4N2O8 | COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCCOC1=C(Br)C=C(C(OC)OC)C=C1Br)[C@@H]2O |
C27H42O3 | CC(C)C(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C65H96O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC |
C16H26O3 | CC(C)CCCC/C=C/C#C/C=C/OC[C@@H](O)CO |
C35H46O19 | COC1=CC(/C=C\C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]2CO[C@@H]2OC[C@H](O)[C@@H](O)[C@H]2O)=CC=C1O |
C20H20N2O3 | COC1=CC2=C(C=C1OC)CN(C(=O)C1=CNC3=CC=CC=C13)CC2 |
C35H46O19 | COC1=CC(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](OCCC3=CC=C(O)C(O)=C3)O[C@@H]2CO)=CC=C1O |
C15H16O3 | C=C(C)[C@@H]1CC2=CC(/C=C/C(=O)OC)=CC=C2O1 |
C34H57N7O6 | CCCCC[C@H](O)C[C@@H](CCC1=CC(CN2C[C@@H]([C@H](CCN=C(N)N)CN=C(N)N)CC2=O)=C(O)C(OC2CCCC2)=C1)OC(C)=O |
C27H30O15 | O=C1C=C(C2=CC=C(O)C=C2)OC2=C([C@H]3O[C@H](CO)[C@H](O)[C@@H](O)[C@H]3O)C(O)=C([C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C(O)=C12 |
C33H46O20 | 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)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)[C@H]1CC(=O)O |
C12H12N2O2S2 | CON1C(=O)[C@]2(CN=C(SC)S2)C2=CC=CC=C21 |
C33H46N8O8 | CC[C@@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)CNC(=O)CNC(=O)CNC1=O |
C19H29N3O | C[C@]12CC[C@@H](N=[N+]=[N-])C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@H]12 |
C45H74N10O12 | CC1OC(=O)[C@@H](C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H]([C@H](C)O)NC(=O)C(CC2=CC=C(O)C=C2)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1NC(=O)CC(O)CCCCCCCCCCCCN=C(N)N |
C56H108O6 | CCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)CC |
C25H32N2O7 | COC(=O)N1C2=C(C=CC(OC)=C2OC)[C@@]23CCN4CCC[C@]5(CC[C@]12[C@](O)(C(=O)OC)C5)[C@H]43 |
C20H22N2O3 | CCOC1=CC=CC=C1O[C@@H](C1=CC=CC=C1)[C@H](OC)C1=NC=CN1 |
C39H49NO16 | COC(=O)[C@@H]1C2=CC3=C(C(=O)C4=C(O)C=C5C(=C4C3=O)O[C@H]3O[C@]5(C)[C@H](O)[C@@H](N(C)C)[C@@H]3O)C(O)=C2[C@@H](O[C@@H]2O[C@@H](C)[C@H](OC)[C@@](C)(OC)[C@H]2OC)C[C@@]1(C)O |
C19H24O6 | C=C1C[C@@H](OC(C)=O)/C=C(/C)C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]1OC(C)=O |
C57H110O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C30H38O5 | C=C1C(=O)O[C@H]2C[C@H](C)C3=C(C[C@H]12)[C@]1(C)C[C@@H]3C[C@@]12C(=O)O[C@@H]1C[C@@]3(C)C[C@@H](O)CC(=C)[C@@H]3C[C@@H]12 |
C13H17N3O2 | CN(C)CCCN1C(=O)NC2=CC=CC=C2C1=O |
C87H166O17P2 | CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C20H21N5O2 | CN1N=CC(C(=O)N2C[C@@H]3C[C@H](C2)C2=CC=CC(=O)N2C3)=C1N1C=CC=C1 |
C15H16O4 | COC1=C(O)C=C(C)C=C1OC1=CC(C)=CC(O)=C1 |
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