formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C62H120O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC |
C23H30O7 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)[C@H](OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]12 |
C23H29NO5 | CC1=C(C)C2=CC=C(OC(C)C(=O)N3CC[C@@]4(O)CCCC[C@H]4C3)C=C2OC1=O |
C28H40O12 | CC(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(C)=O)[C@@H]3[C@@]4(CO4)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(C)[C@@H](O)[C@H](OC(C)=O)C(=C1C)C2(C)C |
C62H120O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C23H19NO4 | COC1=CC=CC=C1CN1COC2=CC=C3C(=C2C1)OC(=O)C1=CC=CC=C13 |
C55H56O17 | COC1=CC2=C3C(=C1)O[C@@H](C1=CC=C(OC)C(OC)=C1)[C@@H](O)[C@H]3C1=C(C=C(OC)C3=C1O[C@@H](C1=CC=C(OC)C(OC)=C1)[C@@H](O)[C@@H]3O[C@H]1C[C@H](C3=CC=C(OC)C(OC)=C3)OC3=CC(OC)=CC(OC)=C31)O2 |
C15H10O | O=C1C=CC2=CC3=CC=CC=C3C=C2C=C1 |
C5H6N2O | O=CCC1=CN=CN1 |
C12H20O3 | C=C1[C@H]2[C@@H](CO)C[C@@H](C1(C)C)[C@]2(O)OC |
C35H34O19 | O=C(/C=C/C1=CC=C(O)C(O)=C1)O[C@H]1[C@H](O[C@@H]2[C@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O)=CC(O)=C4C3=O)O[C@H](CO)[C@H](O)[C@@H]2O)OC[C@H](O)[C@@H]1O |
C24H44O11 | C[C@H](CC[C@H]1[C@H](C)C[C@H](O)CC1(C)C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O |
C15H22O4 | C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@@]1(C)[C@@H](O)C[C@@H]3O[C@@]3(C)[C@@H]21 |
C18H29NO9 | CC(=O)N[C@@H]1[C@H](OC(C)(C)C)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
C21H35N3O6 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N2CCC[C@H]2C(=O)O)CC1 |
C37H40N2O7 | COC1=CC2=C3C=C1OC1=C(OC)C(OC)=C(O)C4=C1[C@H](CC1=CC=C(C=C1)OC1=CC(=CC=C1O)C[C@@H]3N(C)CC2)N(C)CC4 |
C15H24O6 | C=C(C(=O)OCCOC(=O)CCC(C)(C)C(=O)O)C(C)C |
C35H50O9 | CCOC(=O)[C@H](O)C/C=C\C[C@@H]1O[C@@H]2/C=C/CC=C/C(C)=C\[C@H]3O[C@@H](C/C=C/C=CC(=O)O[C@H](C2)[C@@]1(C)CO)C[C@H](O)[C@H]3C |
C19H32O7 | C/C=C\[C@H](C)[C@H]1O[C@]1(C)[C@@H](O)[C@@H](CO)C(=O)[C@@H]1CO[C@@](O)(CC)C[C@@H]1O |
C29H30O11 | COC1=CC=C(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2C2=C(O)C=C(C)C3=C2OC(CC(C)=O)=CC3=O)C=C1 |
C32H32O16 | COC1=CC(C(=O)OC[C@H]2O[C@@H](OC3=CC4=C(C(O)=C3OC)C(=O)C(C3=CC(O)=C(OC)C(OC)=C3)=CO4)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O |
C57H106O5 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
C40H60O13 | CO[C@@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@@H]3[C@@H](C)O[C@@H](O[C@@H]4CC5=CC[C@H]6C(=O)[C@@H](C7=C(C)OC=C7)CC[C@@H]6[C@@]5(C)C[C@H]4O)C[C@H]3OC)O[C@@H]2C)O[C@@H](C)[C@@H]1O |
C26H26N2O3S | COC1=CC=C(CCNC(=O)C2=CC=C([C@@H]3SCC(=O)N3CC3=CC=CC=C3)C=C2)C=C1 |
C11H20O10 | OC[C@H]1O[C@@H](O[C@H]2[C@@H](O)COC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O |
C28H46O | CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CCC2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
C24H29NO6 | CC1(C)CCC2=C(C=C(OCC(=O)NC[C@H]3CCCO3)C3=C2OC(=O)C2=C3CCC2)O1 |
C26H26O18 | O=C1OC2=C(O)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)=CC3=C2C2=C(OC3=O)C(O)=C(O)C=C12 |
C14H10O5 | COC1=CC=C2OC3=CC(O)=CC(O)=C3C(=O)C2=C1 |
C17H16O6 | CC1=CC(CC2=CC(C)=CC(C(=O)O)=C2O)=C(O)C(C(=O)O)=C1 |
C20H24O4 | COC1=CC([C@H]2[C@H](C)[C@@H](C)[C@@H]2C2=CC=C(O)C(OC)=C2)=CC=C1O |
C16H12O6 | COC1=CC=CC2=C1C(=O)C1=C(OC)C3=C(C=C1O2)OCO3 |
C20H22O6 | CC1=C(C)C2=CC(=O)C3=C(O)C(CC(C)O)=C(O)C(O)=C3[C@@]2(C)CC1=O |
C22H38O5 | CCCCCCCCCCCCCCC(OC(C)=O)[C@]1(O)C(=O)C=C[C@@H]1O |
C17H14O4 | CCOC(=O)C1=C(C2=CC=CC=C2)OC2=CC=C(O)C=C12 |
C24H25NO7 | COC(=O)[C@@H](CC(C)C)NC(=O)COC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1 |
C19H22O3 | C[C@H]1C=C[C@H]2CCC3=C(O)C=C4C=CC(C)(C)OC4=C3[C@H]2O1 |
C26H49N5O4 | CCCC(CC)CCCCCC1C/C(O)=N/C/C(O)=N/[C@@H](CCCN)/C(O)=N/[C@@H](C(C)C)/C(O)=N/1 |
C16H22O8 | COC1=CC(C=CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O |
C36H45NO17 | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](O)[C@H]3OC(=O)[C@H](C)CCC4=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 |
C17H18O4 | CC(=O)O[C@H](/C=C/C1=CC=CC=C1)C[C@H]1CC=CC(=O)O1 |
C26H20ClNO2 | O=C1[C@@H]2[C@H](C(=O)N1C1=CC=C(Cl)C=C1)[C@H](C1=CC=CC=C1)C=C[C@H]2C1=CC=CC=C1 |
C22H26O9 | C=C(C)[C@H]1CC2=C(C=O)C=C(O2)[C@H](O)[C@@](C)(O)C[C@@H]2OC(=O)[C@]3(O[C@@H]23)[C@H](OC(C)=O)C1 |
C24H36O5 | C=CC1=CC[C@H]2[C@@H]([C@@H](OC(C)=O)C[C@H]3C(C)(C)[C@@H](OC(C)=O)CC[C@]23C)[C@]1(C)O |
C21H21NO4 | CC1=C(C2=CC=CC=C2)C(=O)C2=CC=C(O)C(CN3CCOCC3)=C2O1 |
C15H20O6 | C/C=C/[C@H](O)[C@@H](O)[C@H]1CC2=C[C@@H](O)[C@@](C)(O)C(=O)C2=CO1 |
C22H24N4O3 | COC1=CC=CC(CNC(=O)CNC(=O)N2CCC3=C(C2)NC2=CC=CC=C32)=C1 |
C15H24 | C=C1[C@@H]2[C@@H]3CC[C@H]1[C@]3(C)CCCC2(C)C |
C26H31NO4 | COC1=CC(O)=C(C2=C(C)C=C(OC)C3=C(OC)C=CC=C23)C2=C1[C@@H](C)N(C)[C@@H](C)C2 |
C18H16N2O2 | O=C1NC2=CC=CC=C2[C@@]1(CO)CC1=CNC2=CC=CC=C12 |
C52H74O7 | CCCCCCC/C=C/C(=O)OCC(=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)COC(C)=O)/C=C/[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C |
C45H70O16 | C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3C=CC35OCC6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |
C18H14N2O4 | COC1=CC=C2C(=C1)C(OC)=C1C3=C(C=CN=C32)C(=O)C(=O)N1C |
C24H24O9 | COC(=O)[C@H]1C(=O)O[C@@]2(CC3C(=O)C4=C(O)C=C5OC(C)(C)C=CC5=C4OC3C2=O)C1(C)C |
C21H37N3O4 | CC(=O)N1CCN(CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC(=O)O)CC1 |
C7H12N4O3 | CN1C(=O)N(CCO)[C@H]2NC(=O)N[C@@H]21 |
C25H26O6 | CC(C)=CCC1=C2OC(C)(C)C=CC2=C(O)C2=C1OC[C@H](C1=CC=C(O)C=C1O)C2=O |
C13H12N4O3 | CC1=CC2=NC3=C(N=C2C=C1CO)C(=O)NC(=O)N3C |
C22H29NO5 | C=C1C[C@@]23C[C@H]4[C@@H]5[C@]6(C)C[C@H](O)C[C@@]57[C@@H]2[C@@H](O)[C@@H]1[C@@H](OC(C)=O)[C@@H]3[C@H]7N4[C@H]6O |
C25H40O8 | C=C1[C@@H](O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2C12CCCC(C)(C)[C@H]1[C@H](O)C3(O)OC2(O)OCCC(C)C |
C13H20N6O | CC(C)CCNC(=O)CCNC1=NC=NC2=C1N=CN2 |
C20H21NO4 | C[C@@H]1CCCCN1CC1=C(O)C=CC2=C1O/C(=C\C1=CC=CO1)C2=O |
C19H21NO8 | COC1=C2C=COC2=NC2=C(OC)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)=CC=C12 |
C15H22O5 | CO[C@]12OC(C)(C)[C@@H]3C[C@]31[C@@H](O)C/C(=C\[C@@H](C)O)C2=O |
C52H83N7O6 | CNC[C@H](NC[C@H](C)O)[C@@H]1C2=C(CC[C@H]3CCC[C@@H]31)NC([C@@H](O)COC1=CC(CCC3=CC(CO)=C(CC[C@H]4CC[C@@H]5C[C@@H](N)C[C@H](C4)[C@H]5CC[C@H](C)CNC(=N)NC)O3)=CC=C1O)=C2 |
C20H18O6 | COC1=CC([C@@H]2COC3=CC4=C(C=CO4)C=C3C2=O)=CC(OC)=C1OC |
C28H43ClN2O5 | CCCCCCC[C@@H](C/C=C/CCC(=O)N(C)C/C(=C/Cl)C/C(=C\C(=O)N1CC=CC1=O)OC)OC |
C16H39N5 | NCCCCNCCCCN(CCCCN)CCCCN |
C19H18N2O4 | O=C1N[C@@H](CO)[C@H](C2=CC=C(O)C=C2)O[C@H]1C1=CNC2=CC=CC=C12 |
C24H28ClNO6 | CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CN1[C@H](C)C(=O)O |
C16H25ClO5 | CCC[C@@H](O)C[C@@H]1C[C@@H]2O[C@@H]2[C@@H]2O[C@@H]2[C@@H](Cl)C(C)(C)C(=O)O1 |
C25H28O7 | CC(C)=CCC1=C(O)C(CC=C(C)C)=C2O[C@@H](C3=CC(O)=C(O)C=C3O)CC(=O)C2=C1O |
C17H14O7 | COC1=CC=C(C2=COC3=CC(O)=CC(O)=C3C2=O)C(OC)=C1O |
C19H21N3O6 | COC1=CC=C(CN2C(=O)N[C@@H](CC(=O)NCC3=CC=CO3)C2=O)C=C1OC |
C12H21NO10S3 | C[S+]([O-])/C=C/CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
C18H29NO2S | CC(C)[C@H](CCNC(=O)C1=CC=CS1)[C@@H]1CCOC(C)(C)C1 |
C25H32O6 | C/C=C(/C)C(=O)O[C@@H]1C[C@@H](C)[C@]2(C[C@H](C3=COC=C3)OC2=O)[C@@H]2CC[C@H]3O[C@@]3(C)[C@@]12C |
C15H19Br2ClO3 | C[C@@H]1O[C@H](C=C=CBr)C[C@@H]2O[C@@]3(CC[C@@H](O3)[C@H]1Cl)C[C@H]2Br |
C23H30N2 | CC[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNCC1=CC=C(C2=CC=CC=C2)C=C1 |
C20H30O | CC1(C)C(=O)CC[C@]2(C)[C@@H]1CC[C@]13C=C[C@](C)(CC[C@H]12)C3 |
C16H18O6 | COC1=CC([C@H]2C[C@@H]3O[C@@H]2C(CO)=CC3=O)=CC(OC)=C1O |
C17H24O3 | CC(=O)O[C@H]1C=C(C=O)CC/C=C(/C)CC/C=C(\C)C1 |
C44H70O14 | CC(=O)OC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](C=C[C@]45OC[C@@]6(CCC(C)(C)C[C@H]64)[C@@H](O)C[C@]53C)[C@@]2(C)CC[C@@H]1O[C@@H]1O[C@H](C)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O |
C38H42N2O7 | COC1=CC2=C3C(=C1OC)OC1=CC(=CC=C1)C[C@@H]1C4=C(CC[N@+]1(C)[O-])C(OC)=C(OC)C(=C4)OC1=CC(=CC=C1)C[C@H]3N(C)CC2 |
C32H47NO4 | CC(=O)C1=CC=CC(NC(=O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]23C)=C1 |
C24H22N2O7 | COC(=O)C1=C(NC(=O)CC2=C(C)C3=CC=C(OC)C=C3OC2=O)C2=C(OC)C=CC=C2N1 |
C12H16O | CC1=CC=C(C)C2=C1CCC[C@H]2O |
C28H20O6 | OC1=CC=C([C@@H]2OC3=CC(O)=CC4=C3[C@H]2C2=CC(O)=CC3=C2[C@@H]4[C@H](C2=CC=C(O)C=C2)O3)C=C1 |
C17H22N2O3 | CC(C)C(=O)N[C@H]1CCC(=O)N(CCC2=CC=CC=C2)C1=O |
C60H116O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC(C)C |
C21H20O5 | CCCCC1=CC(=O)OC2=CC(OC(=O)C3=CC=CC(OC)=C3)=CC=C12 |
C64H124O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC |
C87H166O17P2 | CCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C56H90O23 | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@@H](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@@H](C)O2)[C@@H](C)O1 |
C23H44N4O15 | N[C@@H]1[C@@H](O[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@@H]4N)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@H](O)[C@@H]1O |
C21H22O6 | C=C(C)[C@H](O)CC1=C(O)C=C(OC)C(C(=O)/C=C/C2=CC=C(O)C=C2)=C1O |
C17H20Br2ClN9O2 | NC[C@@H]1[C@@H]2CN3C(=O)C4=CC(Br)=C(Br)N4[C@@H]4N=C(N)N[C@@]43[C@@H]2[C@]2(N=C(N)N[C@@H]2O)[C@@H]1Cl |
C20H16N | C1=CC=C(C[N+]2=CC=CC3=C4C=CC=CC4=CC=C32)C=C1 |
C20H24N2O2 | C/C=C1\CN(C)[C@@H]2CC3=C(NC4=CC=CC=C34)C(=O)C[C@H]1[C@@H]2CO |
C22H20O6 | COC1=CC=C(C2=C(CC(=O)O)C3=CC4=C(C=C3O2)OC(C)(C)CC4=O)C=C1 |
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