formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C31H40O8 | CC(=O)O[C@@H]1[C@H](C)/C=C\C(C)(C)C(=O)C[C@@H](OC(C)=O)/C(C)=C\[C@H]2[C@@H](OC(=O)C3=CC=CC=C3)[C@H](C)C[C@]12O |
C14H20O4 | C[C@H]1CCC[C@@H](O)/C=C\C=C/C(=O)CCC(=O)O1 |
C13H25NO2 | CCC(=O)C[C@@H]1CCC[C@H](C[C@@H](O)CC)N1 |
C22H30O9 | COC1=CC([C@H](O)[C@@H](CO)OC2=C(OC)C=C(CCCO)C=C2OC)=CC(OC)=C1O |
C53H88O23 | CC(C)=CCC[C@](C)(O[C@@H]1O[C@@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@H]1[C@@]2(C)[C@@H](O)C=C2C(C)(C)[C@@H](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[C@@]21C |
C24H28N2O3 | O=C1C[C@@H]2CCN(C3COC3)C[C@@H]2CCOC2=CC=C(C3=CC=CC=C3)C=C2N1 |
C9H9Br3O3 | COC1=C(Br)C(Br)=C(CO)C(Br)=C1OC |
C19H24O8 | C=C1C(=O)O[C@@H]2C3=C(C)[C@H](O)C[C@H]3[C@](C)(O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]12 |
C23H22N6O3 | COC1=CC=CC(C2=NN(CC3=CC=CC=C3)C3=NC4=C(C(=O)N(C)C(=O)N4C)N3C2)=C1 |
C17H18N2O4 | O=C(NC[C@H]1CCCO1)C1=C(O)N2CCC3=C2C(=CC=C3)C1=O |
C19H28O8 | C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 |
C27H22O19 | O=C(O)C1=CC(O)=C(O)C(O)=C1OC1=CC2=C(C(O)=C1O)C1=C(C=C(O)C(O)=C1O)C(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)O[C@@H]1COC2=O |
C19H22N2O5 | COC1=CC=C2C(C)=C(CC(=O)N3CCC(C(N)=O)CC3)C(=O)OC2=C1 |
C21H27N5O2 | C=CCNC(=O)NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2C1=CC(C2=CC=CO2)=NC(C)=N1 |
C23H21NO5 | O=C(NC1=C(C2=CC=C3OCOC3=C2)C(=O)C2=CC=CC=C2O1)C1CCCCC1 |
C16H24N2O15P2 | CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)C(=O)NC1=O |
C21H30O3 | CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@]2(C)C(=O)CC[C@H]32)C1 |
C83H150O17P2 | 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)CCCCCCCCC/C=C\CCCCCC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC |
C58H112O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC |
C25H32O7 | C=C1[C@@]23C(=O)O[C@H](C)[C@@]2(O)C(=O)O[C@]1(C)C[C@H]1[C@]2(C)C=CC(=O)OC(C)(C)[C@H]2CC[C@@]13C |
C26H38N4O2 | CN(CC1=CC=CC=C1)CC1=CC(C[C@H]2CNCC[C@H]2CC(=O)NC2CCCCC2)=NO1 |
C17H26N4O7S | COCC(=O)N1CCN(C(=O)CSCC(=O)O)[C@H](C(=O)N[C@H]2CCCNC2=O)C1 |
C20H26O3 | CC(C)C1=CC2=C(C=C1O)[C@]13CCCC4(C)CO[C@@H]1O[C@H]2C[C@@H]43 |
C45H74O18 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[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 |
C43H72N8O9 | CC[C@@H](C)[C@@H]1NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O |
C12H16N6O3 | N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC1=CNC=N1)C(=O)O |
C24H38O5 | CC1=C[C@@H]2C[C@@H](C)[C@]3(C)C[C@@H]([C@@]4(C)CC[C@H]([C@@H](C)C(=O)O)OO4)O[C@]3(C)[C@@H]2CC1 |
C21H20O6 | COC1=CC=C(OC2=COC3=CC(OC(=O)C(C)(C)C)=CC=C3C2=O)C=C1 |
C15H12O4 | COC1=CC=C2C=C(C3=CC(O)=CC(O)=C3)OC2=C1 |
C31H50O6 | COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)[C@@](C)(CO)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 |
C20H32N4O | CC(C)NC(=O)NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2CN(C)C1=CC=CC=C1 |
C27H38N2O4 | COC1=CC=C(N2CCN(C[C@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)[C@@]56O[C@H]6[C@@H]43)C[C@H]2C)C=C1 |
C35H56O9 | C[C@@H]1C[C@H]2O[C@@]3(O[C@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13 |
C19H24N4O2S | O=C(CCNC(=O)N1CCC2=C(C1)NC1=CC=CC=C21)N1CCSCC1 |
C59H94O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O[C@H](COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCCCCCCCCCCCC |
C27H38N4O7 | CC(C)[C@H]1NC(=O)[C@@H](C)[C@@H](C/C=C\CCC(=O)O)NC(=O)[C@@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H](C)NC1=O |
C15H20O2 | CC1=CC=C2C(=C1)O[C@@]1(CO)[C@@H](C)CC[C@@]21C |
C54H104O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
C47H61N3O5 | CCC[C@@H]1[C@@]2(OC(=O)C3=C(CCCN)C=CC=C32)[C@@]23CCC4=C[C@@]12C(=O)OC3=C(O)C[C@@H](C1CCCC1)[N@@]1C[C@H]2C[C@@H](C1)[C@@H]1CCC3=C([C@H]4C[C@H](C)C3)N1C2 |
C42H83NO3 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)/C=C/CCCCCCCCC(C)CC |
C21H21N3O4 | COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC1=NC2=CC=CC=C2NC1=O |
C36H30ClN3O12 | COC(=O)C1=CC(C(=O)OC)=CC(C2=CC=C(C3C4=C(C[C@@H](C)[C@]5(OC6=C(Cl)C(OC)=CC(OC)=C6C5=O)C4=O)NC4=C3C(=O)NC(=O)N4C)O2)=C1 |
C13H18N2O3 | C/C(=C\[C@@H](C)O)C(=O)NC1=CC(=O)[C@@H]2CCCN12 |
C13H22N2O2 | CC1(C)CCC[C@]12CCN1CC[C@H]([N+](=O)[O-])[C@H]12 |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC(C)C |
C56H104O5 | CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@@H](COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC |
C28H19NO7 | CCOC(=O)C1=C(C2=CC=CC=C2)OC2=C1C=C(OC(=O)C1=CC=CC([N+](=O)[O-])=C1)C1=CC=CC=C12 |
C26H36O11 | COC1=CC([C@@H](O)[C@H](CO)OC2=CC=C(CCCO[C@H]3O[C@H](C)[C@@H](O)[C@H](O)[C@@H]3O)C=C2OC)=CC=C1O |
C32H28O15S | OCCS[C@H]1C2=C(O)C=C3O[C@]4(C5=CC(O)=C(O)C(O)=C5)OC5=CC(O)=CC(O)=C5[C@H](C3=C2O[C@H](C2=CC(O)=C(O)C(O)=C2)[C@@H]1O)[C@H]4O |
C18H20N6O | CNC1=CC=C(C2=NOC([C@@H]3CCCN3CC3=CC=CN=C3)=N2)C=N1 |
C30H21NO8 | COC1=CC=CC2=C(C3=C(O)C=C(O)C4=C3C(=O)C3=CC(C)=CC(O)=C3C4=O)C3=C(C(=O)CC(N)=C3)C(O)=C12 |
C28H36O6 | CC(=O)[C@@H]1CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)C1=CC=CC=C1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O |
C32H42O9 | C/C=C(/C)C(=O)OCC1(C)[C@H]2[C@@H]3C=C(COC(C)=O)[C@@H](O)[C@]4(O)[C@@H](OC(=O)/C(C)=C\C)C(C)=C[C@]4(C3=O)[C@H](C)C[C@H]21 |
C21H34O3 | CCCCC/C=C/C/C=C/C=C/[C@@H](O)C/C=C/CCCC(=O)OC |
C27H44O5 | C=C(C)C(O)CC[C@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C |
C9H10O2 | O=CC[C@H]1CCC2=COC=C21 |
C87H121ClN18O29 | CC(C)/C=C/C=C\C(=O)NCCC(=O)N[C@H](CCCNC(=O)CCN)C(=O)NC(CC(O)C1=CC=CC=C1)C(=O)NC(C(=O)N[C@@H](CC1=CC=C(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)C=C1)C(=O)NC1C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC(=O)C2=CC=C(Cl)C=C2N)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)NC1C)C(O)CC(=O)O |
C17H17NO3 | O=C(/C=C/C1=CC=CC=C1)NC[C@@H](O)C1=CC=C(O)C=C1 |
C21H32O2 | COC1=C(C(C)C)C=CC2=C1CC[C@H]1C(C)(C)[C@H](O)CC[C@]21C |
C21H30N4O4S | CC1=CC=CC=C1CN1C[C@@H]2C[C@H](NS(C)(=O)=O)CN2C(=O)[C@@H]1CNC(=O)C1CC1 |
C52H100O6 | CCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C13H10O3 | O=C(OC1=CC=CC=C1O)C1=CC=CC=C1 |
C12H15I2NO3 | C[N+](C)(C)[C@H](CC1=CC(I)=C(O)C(I)=C1)C(=O)[O-] |
C61H106O6 | CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)O[C@@H](COC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCCCCCCCC/C=C\C/C=C\CCCCC |
C64H116N2O26 | CCCCCCCCCCCCCCC[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]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)CCCCCCCCCCCCC |
C20H26O8 | CCOC(=O)[C@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC)[C@@H]1C1=CC=C(O)C(OC)=C1 |
C18H24N2O4S | COC1=CC=C2C(=C1OC)C(=O)N1[C@@H]2SC[C@H]1C(=O)NCCC(C)C |
C20H30O4 | CC(CO)C1=CC2=C(C(O)=C1O)[C@@]1(CO)CCCC(C)(C)[C@@H]1CC2 |
C36H52O17 | CC(=O)OC[C@]12CC[C@H](O[C@@H]3OC(O)[C@H](O[C@]4(O)OC(CO)[C@@H](O)C(O)[C@@H]4O)C(O)[C@@H]3O)C[C@@H]1CC=C1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O |
C15H24O2 | C=C(C)[C@H]1CCC(=C)[C@@H](O)CCC(=C)[C@@H](O)C1 |
C16H23NO10S | COC(=S)N[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O |
C15H17ClN4O4 | CC(=O)O[C@H]1C[C@@H](N2C=NC3=C(Cl)N=CN=C32)[C@@H]2OC(C)(C)O[C@@H]21 |
C26H36O10 | C=C(C)[C@@]12C[C@H](O)C(C)=C1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@]1(C)[C@@H](OC(C)=O)C[C@H](O)[C@@]3(O)CO[C@H]2[C@H]31 |
C17H9NO4 | O=C1C2=CC=C(O)C=C2C2=C3C1=NC=CC3=CC1=C2OCO1 |
C14H24N2O5 | CCOC(=O)[C@@]1([C@@H](C)CC)ON=C([C@@H](C)CC)C(=O)N1O |
C62H120O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCC(C)C |
C15H20O3 | C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=CC[C@@H]12 |
C33H30O6 | CC1=C(O)C2=C(O[C@H](C3=CC=CC=C3)CC2=O)C2=C1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C1=CC=CC=C1 |
C23H18Cl2N2O2S2 | C[C@H](OC1=CC=C(Cl)C=C1Cl)C(=O)NC1=CC=C2N=C(SCC3=CC=CC=C3)SC2=C1 |
C22H34O5 | CC(=O)OC[C@@H]1/C(C=O)=C\C[C@@H]2O[C@]2(C)C[C@@H](O)[C@H]1[C@H](C)CCC=C(C)C |
C49H94O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)CC |
C33H52O9 | C=C(C)[C@@H]1C[C@@H](O)[C@@]2(C)C3=CC[C@@H]([C@@H]4CO[C@](O)(C(C)(C)O)[C@H](OC(C)=O)C4)[C@]3(C)CC[C@@H]2[C@@]1(C)[C@@H](O)CC(=O)OC |
C58H112O6 | CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCC(C)C |
C57H108O6 | CCCCCCC=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC |
C29H46N2O3 | CN1CC[C@]2(CC1)O[C@@]1(CC[C@@H]3[C@H]4CC=C5C[C@@]6(CC[C@]5(C)[C@@H]4CC[C@@]31C)OCCO6)CN2C |
C13H25N3O3S | CN1CCC(N2C[C@@H]3OCCS(=O)(=O)N(C)[C@@H]3C2)CC1 |
C29H48O3 | CCCCCCCCCC(=O)OC1CC[C@]2(C)C3CC[C@]4(C)C(=O)CCC4C3CC[C@H]2C1 |
C16H12O5 | COC1=CC=C2C(=O)C3=C(O)C(C)=CC=C3C(=O)C2=C1O |
C33H42O4 | C=C(C)CC[C@@H]1C[C@@]2(CC=C(C)C)C(=O)[C@]3(CC=C(C)C)C[C@@]1(C)C2(O)/C(=C(/O)C1=CC=CC=C1)C3=O |
C18H23N | C=CC(C)(C)C1=CNC2=CC=C(CC=C(C)C)C=C12 |
C34H39N3O8S | COC1=CC=C(C(CC(=O)NCCC(=O)NC2=NC=CS2)C2=C(O)C=C3/C=C/CCCC(=O)CCC[C@H](C)OC(=O)C3=C2O)C=C1 |
C47H90O6 | CC(C)CCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C5H6N2S | SCC1=CN=CC=N1 |
C19H34N2O6 | CCC(C)/C=C/[C@@H](O)[C@H](O)[C@@H](O)[C@@H](OC)C(=O)N[C@H]1CCCCN(C)C1=O |
C32H60N10O8 | C=C(C[C@@H](N)CCCNC(=O)C[C@@H](N)CCCN)NCCC[C@H](N)CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1/C=C1\N[C@@H]2[C@H](O)CNC(=O)[C@@H]2N1 |
C24H24O11 | O=C1O[C@@H](C2=CC=C(O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)C=C2)[C@@H](C(=O)O)/C1=C/C1=CC=C(O)C=C1 |
C26H34N2O9 | COC(=O)C1=C2NC3=CC=CC=C3[C@@]23CC[N@@+]2([O-])C[C@@H]([C@H](C)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C1C[C@@H]32 |
C26H30O12 | CC(=O)OC[C@H]1O[C@@H](OC2=CC=C3C(C)=C(C)C(=O)OC3=C2C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
C53H102O6 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC |
C22H36N2O23S2 | CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](OS(=O)(=O)O)[C@@H](CO)OC(O)[C@@H]3NC(C)=O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](OS(=O)(=O)O)[C@@H]1O |
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