formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C15H21BrCl2O3 | CC1(C)[C@@]2(O)O[C@H]3C[C@](C)(Cl)[C@@H](Br)C[C@]31[C@](C)(O)C=C2Cl |
C68H120O30 | CCCCCC(CCCCCCCCCC(=O)OC1C(O)C(CO)OC2OC3C(OC(C)C(O)C3O)O[C@@H](CCCCC)CCCCCCCCCC(=O)OC3C(OC(C)C(O)C3O)OC21)OC1OC(C)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O |
C23H33NO4 | C/C=C/[C@@H]1C(C)=C[C@@H]2CC[C@@H](C)C[C@@H]2[C@]1(C)C(=O)C1=C(O)C(CO)N(C)C1=O |
C11H15NO6 | COC(=O)C1=C[C@H]2O[C@](C)(C(N)=O)O[C@@H]2[C@H](O)C1 |
C31H31N3O5 | CCOC1=CC=C(C2=NC(C(=O)NCCC3=CC=C(OC)C(OC)=C3)=CC3=C2NC2=CC=CC=C23)C=C1OC |
C13H18O3 | CC1(C)[C@@H]2CC[C@@]1(C)C(=O)[C@@]21CCC(=O)O1 |
C16H32O2 | CCCCCCCCCCCCCCC(=O)OC |
C11H16 | CCC1=CC(C)=C(C)C=C1C |
C24H36N2O2S | CN1C=CN=C1SC[C@]1(O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C |
C26H25N3O7 | CC1=C(CC(=O)N[C@@H](CCCNC(N)=O)C(=O)O)C(=O)OC2=CC3=C(C=C12)C(C1=CC=CC=C1)=CO3 |
C20H25NO5 | COC1=C(OC)[C@@H]2[C@@H]3CC4=CC(O)=C(OC)C=C4[C@]2(CCN3C)CC1=O |
C52H73N4O8 | CNC[C@H](NC[C@H](C)O)[C@@H]1C2=C[C+]([C@@H](O)COC3=CC(CCC4=CC(CO)C(CCCCCC[C@H](N)C[C@@H]5C=CC6=CC(CO)=CC=C6[C@H]5O)=[O+]4)=CC=C3O)N=C2CC[C@H]2CCC[C@@H]21 |
C23H31N5O3 | CCCCC1=CN(C[C@H]2C[C@@H]3CCN2C[C@@H]3C(=O)NCC2=CC3=C(C=C2)OCO3)N=N1 |
C6H4N4O2 | CN1C=NC(=O)C2=NC(=O)N=C21 |
C34H53N3O14 | CC[C@H](C)C(=O)N1CCC/N=C(\O)CN(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H]2O)CCC[C@@H](O)C1 |
C25H22O9 | COC1=CC([C@H]2OC3=C(O)C=CC([C@@H]4CC(=O)C5=C(O)C=C(O)C=C5O4)=C3[C@H]2CO)=CC=C1O |
C28H35ClN4O9S | CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1SC1=NN=C(COC2=CC=C(Cl)C=C2)N1C1CCCC1 |
C27H54N4O4 | CNC[C@H](CCCCCC[C@](O)(CNC1(C)CCNCC1)CC(=O)O)CC[C@@H]1CC[C@@H](O)[C@H](C)N1 |
C29H32O12 | COC1=CC(/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)=CC=C1O |
C16H28O5 | CCCCCC[C@H](O)[C@H]1C/C=C/[C@H](O)[C@H](O)CCC(=O)O1 |
C42H68O15 | C[C@@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5[C@H](O)C[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@H](O)[C@H]1O |
C28H43NO5 | COC1=NC(C/C=C(\C)C/C=C/C(C)=C\[C@@H](C)[C@@H](OC)[C@@]2(C)O[C@@H]2C(C)C)=C(C)C(O)=C1OC |
C37H52N6O14 | CO[C@H](O[C@@H]1O[C@H](C)[C@H](OC)[C@@H](OC)[C@@H]1OC)[C@H]1O[C@H](OC2=CC=C(/C=C(/C)C(=O)N[C@@H]3[C@H](O)[C@@H](N4C=NC5=C(N(C)C)N=CN=C54)O[C@H]3CO)C=C2)[C@@H](O)[C@@H]1O |
C34H40O18 | COC1=CC(C=CC(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](OC(C)=O)[C@@H]3OC(=O)C=CC3=CC=C(O)C(OC)=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O |
C18H17NO6 | C[C@@H]1C(=O)C[C@@H](C2=CC=CO2)N2C(=O)[C@H]3[C@@H](C(=O)O)[C@H]4C=C[C@@]3(O4)[C@H]12 |
C31H40N2O4 | COCCCN(CC1=C(C)C=C2OC(=O)C=C(C3=CC=CC=C3)C2=C1O)C[C@@H]1CCCN2CCCC[C@H]12 |
C16H18N4O4 | O=[N+]([O-])C1=CC=CC(C2=NOC([C@@H]3C[C@@H](O)CN3CC3CC3)=N2)=C1 |
C15H24O2 | CC(C)[C@@H]1CC[C@@]2(C)[C@@H]3CC(=O)[C@@H](CO)[C@H]2C13 |
C22H34O3 | CCCCCCCC/C=C\C=C/C=C/[C@@H]1OC(=O)CC/C=C\C[C@@H]1O |
C42H34O25 | O=C(C[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(O)=C(O)C(O)=C1)C1=CC(O)=C(O)C(O)=C1 |
C62H120O6 | CCC(C)CCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C15H24O4 | C[C@@H]1C(=O)O[C@@H]2C[C@](C)(O)[C@@H]3CC[C@](C)(O)[C@@H]3C[C@H]12 |
C45H86O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCC |
C22H13BrO8 | CC(=O)OC1=CC=C2C(C3=CC4=CC(Br)=CC=C4OC3=O)=CC(=O)OC2=C1OC(C)=O |
C52H100O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCC(C)C |
C50H96O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC |
C18H32N2O3 | COCCN1C(=O)C[C@H]2[C@H](CNC(=O)CC(C)(C)C)[C@@H](C)C[C@H]21 |
C18H13NO5 | NC1=C2C(=O)C3=C(O)C=CC=C3C(O)=C2C2=C(O)C=C(CO)C=C12 |
C30H46O7S | COC(=O)[C@@H]1[C@@H](OS(=O)(=O)O)CC[C@]2(C)C3=C(CC[C@@H]12)[C@]1(C)CC[C@H]([C@H](C)CC(=O)C=C(C)C)[C@@]1(C)CC3 |
C45H72O16 | C[C@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[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](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C37H56O11 | CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC=C3[C@]2(C)C[C@@H]3O[C@]4(O[C@H]4C(C)(C)O)[C@H](O)[C@@H](C)[C@@H]3[C@@]12C |
C20H21NO6 | CC(=O)OC1=CC=C(C[C@@H](C(=O)O)N(C)C(=O)OCC2=CC=CC=C2)C=C1 |
C17H26O6 | CC(=O)O[C@@H]1C=C(CO)C(=O)[C@@H](OC(=O)CC(C)C)[C@@H]1C(C)C |
C25H29N5O2 | COC1=CC=CC=C1CNC(=O)[C@H]1CN2CC[C@H]1C[C@@H]2CN1C=C(C2=CC=CC=C2)N=N1 |
C63H122O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC |
C19H17N3O3 | O=C(NC1=CC=C2NC(=O)[C@H]3CCCN3C(=O)C2=C1)C1=CC=CC=C1 |
C14H17NO5 | C[C@H]1O[C@H](OC2=CC=C(CC#N)C=C2)[C@H](O)[C@@H](O)[C@@H]1O |
C29H21NO2 | CC12C3=CC=CC=C3C(C3=CC=CC=C31)[C@@H]1C(=O)N(C3=CC=CC4=CC=CC=C34)C(=O)[C@@H]12 |
C63H122O6 | CCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C21H18O5 | CC(C)=CCOC1=CC=C(C2=COC3=C4OCOC4=CC=C3C2=O)C=C1 |
C27H34N4O2 | CC1=CC=C(NC(=O)CN2CCC3(CC2)N=C(C2=CC=C(C(C)(C)C)C=C2)C(=O)N3)C=C1C |
C17H12O6 | COC1=CC2=C(C(=O)C3=C(O)C=CC=C3C2=O)C(C)=C1C(=O)O |
C16H33NO2 | CCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO |
C20H20N6O4 | COC1=C2OCOC2=CC2=C1[C@H](C1=NN=NN1C1=CC=C(C(N)=O)C=C1)N(C)CC2 |
C30H30N2O11 | C/C=C(/C)C(=O)OC[C@H]1C2=C(C=C3[C@@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@H](O)[C@](O)(C(=O)N31)N4C)C(=O)C(C)=C(OC)C2=O |
C17H23N5O14 | NC(=O)OC[C@H](O)[C@@H](O)[C@H](N)C(=O)N[C@H](C(=O)O)C1OC(N2C=C(C(=O)O)C(O)=NC2=O)[C@H](O)[C@@H]1O |
C21H21Cl3O6 | CCCC1=C(Cl)C(OC)=CC(OC)=C1OC1=C(Cl)C(O)=C(Cl)C2=C1C(=O)O[C@@H]2CC |
C16H18BrN3O4S | COC(=O)N[C@@H]1CSCON2CCC3=C(NC4=CC(Br)=C(O)C=C34)[C@H]12 |
C57H110O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C26H32O11 | COC1=CC([C@H]2O[C@@H](C3=CC(OC)=C(O)C(OC)=C3)[C@H](COC(C)=O)[C@H]2COC(C)=O)=CC(OC)=C1O |
C27H30O15 | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=CC(O)=C12 |
C40H76O6 | CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C65H110O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)OC[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCC/C=C\CCCCCCCC |
C15H25BrO2 | C=CC(C)(O)CC[C@H]1C(=C)[C@H](O)C[C@@H](Br)C1(C)C |
C9H14O3 | C[C@H](/C=C/C=C/C(=O)O)CCO |
C25H36NO2 | CC[C@]1(C)OC2=CC=CC=C2[C@H]2O[C@](C)(C#CC[N+]3(C)CCCCC3)CC[C@@H]21 |
C19H19ClN2O | CC1=CC=C2OC([C@H]3CCN(CC4=CC=CC(Cl)=C4)C3)=NC2=C1 |
C17H24O6 | CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@@]12CO2 |
C85H152O17P2 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C6H5N3O | C=C1N=C2C=NC(=C)N2O1 |
C32H34O10 | COC1=CC([C@H]2COC3=C(CC=C(C)C)C4=C(C=CC(C)(C)O4)C(OC(C)=O)=C3C2=O)=C(OC(C)=O)C=C1OC(C)=O |
C14H21N5O3S | CN1C(=O)C2=C(N=C(SCC(=O)NC(C)(C)C)N2C)N(C)C1=O |
C27H24N2O9 | O=C(OC1=CC=C([N+](=O)[O-])C=C1)N1CCC(C(O)(C2=CC=C3OCOC3=C2)C2=CC=C3OCOC3=C2)CC1 |
C29H25N3O6 | CC1=CC=C2NC(=O)C3(NC(CC4=CC=C(O)C=C4)[C@H]4C(=O)N(CC5=CC=C6OCOC6=C5)C(=O)[C@H]43)C2=C1 |
C26H28N2O5 | CC1=COC2=CC3=C(C=C12)C(C)=C(CC(=O)N1C[C@H]2C[C@@H](C1)C1CCCC(=O)N1C2)C(=O)O3 |
C28H46O5 | CC(C)[C@@H](C)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@]4(O)C=C[C@@H](O)C(=O)[C@]4(C)[C@H]3[C@H](O)C[C@]12C |
C15H26O2 | CC1(C)[C@H]2[C@H]3[C@@H](CC[C@@]3(C)O)[C@@](C)(O)CC[C@H]21 |
C58H96O28S.Na | CC(C)[C@H](C)[C@@H]1O[C@H]1[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](C)[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)[C@H]4C[C@@H](OS(=O)(=O)[O-])CC[C@]4(C)C3=CC[C@]12C.[N... |
C15H17Br2ClO3 | CC(O)C(Cl)[C@@H]1C[C@@H]1C1=C(Br)[C@H]2O[C@H](C=C=CBr)C[C@H]2O1 |
C15H18O4 | C=C1C(=O)O[C@@H]2/C=C(\C(=O)O)CC/C=C(/C)CC[C@@H]12 |
C8H13N7 | CN1N=NC=C1CNCCN1C=CN=N1 |
C20H18O5 | CC(C)=CCC1=C(O)C=C(O)C2=C1OC=C(C1=CC=C(O)C=C1)C2=O |
C19H19N7O4S | O=C(NCC1=CC=CC=C1)O[C@H]1CO[C@@H]2[C@@H]1OC[C@@H]2N1N=NN=C1SC1=NC=CC=N1 |
C24H32O8 | CC(=O)O[C@H]1CC/C(C)=C\[C@@]2(O)OC(=O)C(C)=C2C[C@H]2[C@]3(C)O[C@@H]3C[C@H](OC(C)=O)[C@]12C |
C22H23N3O4 | O=C(NC[C@H]1O[C@H](CC2=NOC(C3=CC=CC=C3)=C2)CC[C@@H]1O)C1=CC=NC=C1 |
C25H27NO6 | COC1=CC=C(CCNC(=O)COC2=CC(C)=CC3=C2C2=C(CCC2)C(=O)O3)C=C1OC |
C14H19N | C[C@@H]1NCC2(CCCC2)C2=CC=CC=C21 |
C30H42O2 | CC(C)=CCC[C@H](C)C1=CC=C(C)C(C2=C(C)C=CC([C@@H](C)CCC=C(C)C)=C2O)=C1O |
C17H25NO3S | CC(C)[C@@]1(C(=O)O)CC[C@](C)(N=C=S)[C@@H]2CC[C@@](C)(O)C=C21 |
C20H21N3O2 | CC1=CC=CC=C1NC(=O)N1CC[C@]2(C1)C(=O)N(C)C1=CC=CC=C12 |
C20H24O4 | CC(=O)O[C@@H]1C[C@]2(C)C(=O)CC[C@@H]2[C@H]2CCC3=CC(O)=CC=C3[C@@H]21 |
C23H37N5O7 | CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC1=O |
C24H30N2O4S2 | C=C1/C=C\C(C)=C/C2=CSC(=N2)C2(CC2)NC(=O)C[C@](S)(CC(=O)O)CC/C(C)=C\[C@H]1O |
C21H26N2O5 | COC1=CC=C(C(=O)NC[C@@]2(COC3=CC=CC(C)=N3)C[C@@H](O)[C@@H](O)C2)C=C1 |
C30H50O4 | C[C@H](CC/C=C(\CO)C(=O)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |
C13H15NO4 | CC(=O)C1=CN2C(=CC1=O)COC(=O)[C@@H]2C(C)C |
C20H26O6 | C=C1C(=O)O[C@H]2[C@@H]1[C@H](OC(=O)[C@@]1(C)O[C@H]1C)C[C@@]1(C)[C@H](O)CCC(=C)[C@H]21 |
C15H22N2O2 | COC1=CC=C(NC(C)=O)C=C1NC1CCCCC1 |
C15H17N3O4 | CC1=CC2=CC=CC=C2N1CC(=O)NCC(=O)NCC(=O)O |
C26H42O11 | C[C@@]12CCC[C@@](C)(C(=O)O)[C@H]1[C@H](O)[C@H](O)[C@@]13C[C@H](CC[C@@H]21)[C@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 |
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