formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C47H76O18 | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C(C)=O)C[C@@H](O)[C@@]34O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](O)[C@H](O[C@H]2C[C@H](O)[C@H](O[C@H]3C[C@@H](OC)[C@H](O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1 |
C17H19NO4 | C=C(C)[C@H]1CC2=C(N=C3C(OC)=C(OC)C=CC3=C2OC)O1 |
C19H32O7 | C[C@H](/C=C/[C@H]1[C@H](C)C(=O)CCC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C29H32N4O5 | COC1=CC=C(NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)C=C1OC |
C22H30O6 | CC(C)[C@]1(O)CC[C@]2(C)C[C@@H]3O[C@]3(C)[C@@H](O)[C@H](OC(=O)C3=CC=C(O)C=C3)[C@H]21 |
C15H18O5 | CC1(C)[C@H](O)CC(=O)[C@@]23C(=O)O[C@H]4OCC(=CC[C@H]12)[C@H]43 |
C15H22O2 | C/C1=C\C[C@H]2[C@@H](C/C(C)=C/CC1)OC(=O)[C@@H]2C |
C19H30O9 | CC1=CC(=O)C[C@](C)(C(=O)O)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C16H28O8 | CC(C)(O)[C@@H]1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C[C@H]1O |
C15H14O3 | O=C(OC[C@H](O)C1=CC=CC=C1)C1=CC=CC=C1 |
C28H27BrN2O7 | COC1=CC(C(=O)N/C(=C/C2=CC=C(Br)C=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)=CC(OC)=C1OC |
C16H25NO2 | CC(C)C1[C@H]2OC(=O)[C@@H]1C1CCC3CN(C)C2C31C |
C22H31NO5S | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\C=C\CC1)O[C@@](O)([C@H]1CSC(=O)N1)C2 |
C23H19BrO3 | CC1=C2OC=C(C3=CC=C(Br)C=C3)C2=CC2=C1OC(=O)C1=C2CCCCC1 |
C23H28O9 | C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\CCC(=C)[C@@H]2O |
C22H32O3 | CC1(C2CCC3C4CC(=O)C5CC(=O)CC[C@]5(C)C4CC[C@@]32C)CO1 |
C21H20NO5 | COC1=CC=C2C=C3C4=C(OC)C5=C(C=C4CC[N+]3=CC2=C1OC)OCO5 |
C38H66N2O19S3 | CC[C@@H](C)C(=O)O[C@H]1C[C@H]2O[C@@]3(CCCCCC[C@@H]([C@@H](CCCCCCOC[C@H](COS(=O)(=O)O)NS(=O)(=O)O)OS(=O)(=O)O)OC(=O)CNC(=O)C=CCCCCC[C@H]2O3)C1 |
C15H22O4 | CCC[C@H](O)[C@H](O)/C=C/C1=CC=CC(OC)=C1CO |
C57H110O6 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C18H33NO5 | O=C(CCCCO)CCCC/C=C/CC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O |
C85H162O17P2 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
C20H23N3OS | CC1=CC=C(C)C(NC(=S)N2C[C@H]3C[C@@H](C2)C2=CC=CC(=O)N2C3)=C1 |
C37H46O3 | CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C=C(C)\C=C\C=O)C(C)(C)C[C@@H](O)C1=O |
C62H120O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C |
C26H45NO4S | CCN(CC)CCSCC(=O)O[C@@H]1C[C@H](C)[C@@H](O)[C@H](C)[C@]23CCC(=O)[C@@H]2C1(C)[C@H](C)CC3 |
C20H28O4 | C=C1CC[C@@H]2CCC3=C(C2(C)C)[C@@](O)(C/C(C)=C/[C@H](O)C1)OC3=O |
C17H22O5 | CC(=O)OCC1=C2CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@H]2OC1=O |
C41H64O15 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C24H28O11 | COC1=CC([C@](O)(OC)C(=O)O/C=C/C2=CC=CC=C2)=CC=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C40H70O15 | CO[C@@H]1[C@@H](O)[C@H](OCC[C@@H](CC[C@@H](C)[C@H]2[C@@H](O)[C@@H](O)[C@@H]3[C@]2(C)CC[C@@H]2[C@@]4(C)CC[C@H](O)[C@H](O)[C@@H]4[C@@H](O)C[C@]23O)C(C)C)OC[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O |
C15H24Br2O3 | CC1(C)[C@@H](Br)CC[C@]2(C)O[C@@H]([C@](C)(O)C(=O)CBr)C[C@@H]12 |
C25H38O2 | CC1(C)CCC[C@@]2(C)C1CC[C@]1(C)C2CC[C@@]2(C)C1CC=C(C=O)[C@@H]2C=O |
C21H26N2O7 | COC1=CC=CC(C(=O)NCCCC[C@@H](CO)NC(=O)C2=CC=CC(O)=C2O)=C1O |
C17H28N4O2S | CCCCCCCCCN1C(SCC)=NC2=C1C(=O)NC(=O)N2C |
C24H22N2O5 | COC1=CC(NC(=O)C2=CC=CC=C2)=C(OC)C=C1NC(=O)CC(=O)C1=CC=CC=C1 |
C22H27NO6 | C/C=C(\C=C(C)\C=C\C=C\C=C(/C)C(=O)[C@H]1C(=O)N[C@]2(O)CCO[C@H]12)C(=O)OC |
C26H33N3O6 | COC1=CC2=C(C3=CC=C(NCC(=O)NC(C)C)C(=O)C=C3[C@@H](NC(C)=O)CC2)C(OC)=C1OC |
C16H16O6 | COC1=CC(OC)=C2C(O)=C3C(=O)C[C@@](C)(O)OC3=CC2=C1 |
C26H44N2O | CC(C)=CCC/C(C)=C/CCC(C)/C=C/C([O-])=NC[C@@H]1CC[N@+]2(C)CCCC[C@H]12 |
C28H38N4O2 | COC1=CC=CC=C1C(=O)N1C2=NC(C3CCCCC3)=NN2C2(CCCCC2)[C@@H]2CCCC[C@@H]21 |
C27H30O16 | C[C@@H]1O[C@@H](OC2=C(C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C3C2=O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O |
C20H16N4O5 | CC1=CC(=O)OC2=CC(OCC3=NOC(C(=O)NCC4=CC=CN=C4)=N3)=CC=C12 |
C15H18O4 | CC1=C[C@@H](O)[C@@]23O[C@@]2(C)CCC2=C(C)C(=O)O[C@@H]2[C@@H]13 |
C15H22O4 | C[C@@H]1C(=O)O[C@H]2[C@H]1[C@@H](O)C[C@@]1(C)CCC[C@@H](C=O)[C@H]21 |
C18H22N4O2 | CN1OC2(CCN(CC3=CC=C(N4C=CN=C4)C=C3)CC2)CC1=O |
C29H38O11 | C[C@H](O)[C@H]1C=C/C=C\C(=O)O[C@@H]2C[C@H]3O[C@@H]4[C@@H]5O[C@]5(C)CC[C@]4(COC(=O)[C@H]4O[C@]4(C)[C@@H](O)CO1)[C@]2(C)[C@]31CO1 |
C29H23NO6 | COC1=CC(OC)=CC(C(=O)NC2=C(C3=CC(=O)OC4=CC5=C(C=C34)CCC5)OC3=CC=CC=C23)=C1 |
C59H104O6 | CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C13H14O3 | O=C1C2=CC=CC=C2C[C@@]2(O)CCCO[C@@H]12 |
C17H26O5 | CC(=O)O[C@H]1C[C@@H](C)[C@@H](C=O)[C@@]2(O)[C@@H]1C(C)(C)C[C@]2(C)C=O |
C21H32O3 | C=C[C@@]1(C)CC[C@@H]2[C@H](C1)C(=O)C[C@H]1[C@@]2(C)CCC[C@@]1(C)C(=O)OC |
C10H19N | N[C@H]1CCC[C@@H]2CCCC[C@@H]21 |
C18H23N3O2S2 | CS[C@]1(CC2=CNC3=CC=CC=C23)N=C(O)[C@@](SC)(C(C)C)N=C1O |
C15H28O3 | CC(C)[C@@H]1CC[C@@H](C)[C@]2(O)CC[C@](C)(O)[C@@H](O)[C@@H]12 |
C26H39NO5 | COC1=NC(C/C=C(\C)C/C(C)=C/C(C)=C\[C@@H](C)[C@@H](O)[C@]2(C)O[C@H]2C)=C(C)C(O)=C1OC |
C14H18O5 | COC(=O)C[C@H]1C[C@H](O)[C@H](O)[C@@H](C2=CC=CC=C2)O1 |
C24H18ClNO4 | COC1=CC=C(C2=CC(=O)OC3=C4CN(C5=CC=C(Cl)C=C5)COC4=CC=C23)C=C1 |
C22H24O5 | CC1(C)[C@H]2CO[C@@]3(C)C(=O)[C@@]1(C)C1=C(C(=O)C[C@@H](C4=CC=CC=C4)O1)[C@]23O |
C32H62O5 | CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCCCC(C)C |
C32H50O10 | C=CCCC=CC=C[C@@H]1C/C(C)=C/[C@@H](OC)C[C@@H]2O[C@](O)(CC(=O)O1)C[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]1OC)[C@@H]2C |
C16H23NO5 | CC(C)(C)OC(=O)N[C@@H](CCOCC1=CC=CC=C1)C(=O)O |
C62H86N12O17 | CC1=C2OC3=C(C)C=CC(C(=O)N[C@H]4C(=O)N[C@H](C(C)C)C(=O)N5CCC[C@@H]5C(=O)N(C)CC(=O)N(C)[C@H](C(C)C)C(=O)O[C@@H]4C)=C3N=C2C(C(=O)N[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N3C[C@H](O)C[C@@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]2C)=C(N)C1=O |
C24H17Cl2N3O4 | COC(=O)C1=C(C2=CNC3=CC=C(Cl)C=C23)C(C2=CNC3=CC=C(Cl)C=C23)=C(C(=O)OC)N1 |
C21H35N3O3 | CCN1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CCCC[C@H]1C |
C39H64O5 | CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCC=CCCCCCC |
C18H34O3 | CCCCCC[C@H](C/C=C\CCCCCCO)OC(C)=O |
C25H36O4 | CC1=C(CC/C(C)=C/CC/C(C)=C/CCC2=CC(=O)O[C@H]2O)C(C)(C)CCC1=O |
C22H28N2O5 | COC1=CC2=C(C=C1OC)CN(CC1=CC(=O)C(O)=C(CN3CCCC3)O1)CC2 |
C20H30O3 | CC(C)=CCC[C@H](C)[C@H]1C2=CC(C)=CC(O)=C2[C@@H](CO)C[C@H]1O |
C11H14ClN | CN1CCC2=CC=CC(Cl)=C2CC1 |
C30H46N4O10 | COC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)C(CC1=CC=C(OC(=O)OC(C)(C)C)C=C1)NC(=O)OC(C)(C)C)C(C)C |
C25H37NO6 | COC(=O)CCC(=O)[C@@]12C(=O)N[C@@H](CC(C)C)[C@@H]1[C@H](C)C(C)=C[C@@H]2/C=C(\C)CCC(=O)O |
C14H12O4 | COC1=CC(C(=O)C2=CC=CC=C2)=C(O)C=C1O |
C22H25NO5 | CC1=COC2=C(C)C3=C(C=C12)C(C)=C(CC(=O)NCC1CCOCC1)C(=O)O3 |
C60H96O6 | 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)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCCCCCCC |
C30H48O2 | CC(C)[C@@H](C)[C@@]1(C)C[C@@H]1[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 |
C34H40O19 | CC(=O)O[C@H]1C(C)O[C@@H](OC2=CC(O)=C3C(=O)C(O[C@@H]4OC(C)[C@H](O)C(O)[C@@H]4O[C@@H]4OC[C@@H](O)[C@H](O)C4O)=C(C4=CC=C(O)C=C4)OC3=C2)[C@@H](O)C1O |
C15H21NO4 | CC(C)C[C@@H](C(=O)O)N(C)C(=O)OCC1=CC=CC=C1 |
C21H14O5 | CC1=C(OC(=O)C2=CC=CO2)C=CC2=C1OC(=O)C=C2C1=CC=CC=C1 |
C90H159N3O39 | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O[C@]5(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O5)[C@H]4O)[C@H]3CC(C)=O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCC |
C55H73N9O9S2 | CSCC[C@@H]1/N=C(/O)[C@H](CC(C)C)/N=C(\O)[C@H](CC[S+](C)[O-])/N=C(\O)[C@H](C(C)C)/N=C(\O)[C@H](CC2=CNC3=CC=CC=C23)/N=C(\O)[C@H](CC2=CC=CC=C2)/N=C(\O)[C@H](CC2=CC=CC=C2)/N=C(\O)[C@@H]2CCCN2C1=O |
C32H37NO6 | CC(=O)O[C@H]1C(=O)C=CC(=O)[C@@]23C(=O)N[C@@H](CC4=CC=CC=C4)[C@@H]2[C@H](C)[C@@]2(C)O[C@H]2[C@@H]3C=CC[C@H](C)C=C1C |
C20H26O7 | C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(/C)C[C@@H](OC(=O)/C(=C/CO)CO)[C@@H]12 |
C61H93N5O13 | CC[C@H]1C[C@H](C)[C@@]2(NC1=O)O[C@@H](C[C@H](O)[C@@H](C)CC/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@H]3O[C@](C)(OC)CC[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC(O)=C3)C(=O)N3CCC[C@H](N3)C(=O)O1)[C@H](C)[C@H](O)[C@@H]2C |
C51H44N4O13 | CCC1=CC(O)=CC(COC2=C(O)C3=C(C=C2O[C@@H]2O[C@H](C(=O)O)[C@@]4(O)[C@H](C5=NC=NC5)C5=C(C=CC6=CC=CC=C6C5)[C@@]2(O)[C@@H]4O)[O+]=C(C2=CC=C(OCC[C+]4C=CC(N)=N4)C=C2)CC3=O)=C1 |
C23H26O11 | COC1=C(C)C(O[C@@H]2OC(CO)[C@@H](O)C(O)[C@@H]2O)=CC2=C1C(=O)CC(C1=CC=C(O)C(O)=C1)O2 |
C21H19BrN4O2S | CCN(CC)C1=CC=C2C=C(C3=NN=C(NC4=CC=C(Br)C=C4)S3)C(=O)OC2=C1 |
C57H90O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCC/C=C\CCCC |
C30H50O2 | C[C@@H]1CC[C@]2(C)CC[C@]3(C)C(=C[C@@H](O)C4[C@@]5(C)CC[C@@H](O)C(C)(C)C5CC[C@]43C)C2[C@H]1C |
C22H23NO4 | COC1=CC(C)=CC2=C1C(C)=C(CC(=O)NCCC1=CC=CC=C1)C(=O)O2 |
C32H37N3O4 | CC1=CC=CC(NC(=O)[C@H]2[C@H]3C=C[C@@]4(O3)[C@H]2C(=O)N(CC2=CC=CC=C2)[C@@H]4C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)=C1 |
C40H76O6 | CCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)C |
C43H82O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCC |
C54H89N9O16 | CCC(C)[C@@H]1NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](O)[C@@H](CO)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC1=O |
C21H20O8 | COC(=O)C1=C(C)C(C)=C(OC(=O)C2=CC(C=O)=C(O)C(C=O)=C2C)C(C)=C1O |
C17H14O5 | O=C1CC2=CC=C(C=C2)OC2=C(O)C=CC(=C2)CCOC1=O |
C26H38O6 | COC(=O)[C@]12C(O)=C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@@]3(CO)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@@]12C |
C25H25NO5 | CCC1=CC(=O)OC2=CC(C)=CC(OCC(=O)C3=C(C)N(C)C4=CC=C(OC)C=C34)=C12 |
C23H20N2O5S | CCOC(=O)C(C(C)=O)=C1SC(N)=C2C(=O)OC3=CC=CC=C3[C@@H]2N1C1=CC=CC=C1 |
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