formula
stringlengths 2
25
| smiles
stringlengths 4
483
|
|---|---|
C23H21N3O2S | COC1=CC=C(C2=NC(C)=C(C(=O)N3CCC4=C(C3)C3=CC=CC=C3N4)S2)C=C1 |
C16H24O3 | CCCCCC/C=C/[C@@H]1CC2=C(CC[C@H](O)C2=O)O1 |
C17H12O7 | COC1=CC2=C(C3=C1C1=C(C(=O)C[C@H]1O)C(=O)O3)[C@H]1C=CO[C@H]1O2 |
C25H27NO7 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OC1=CC(O)=C2C(=O)C=C(C3=CC=CC=C3)OC2=C1 |
C24H24ClN3O4 | CCOC(=O)C1=CC=C(NC(=O)[C@H]2C[C@@H]3CCCN3[C@]23C(=O)NC2=C(Cl)C=CC=C23)C=C1 |
C11H13N5O4 | C=C1O[C@@](CO)(N2C=NC3=C(N)N=CN=C32)[C@H](O)[C@@H]1O |
C17H16N2O2 | COC1=CC=C2N=C(C)C=C(NC3=CC=C(O)C=C3)C2=C1 |
C28H44O4 | CC(C)[C@@H](C)/C=C/[C@@](C)(O)[C@H]1[C@@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21CO |
C26H36O6 | CCCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)C(C)=C2C[C@H]2C(C)=CC[C@H](OC(C)=O)[C@]12C |
C18H26N6OS | CCCCC1=CN(C[C@H]2C[C@@H]3CC[N@@]2C[C@@H]3C(=O)NC2=NC=CS2)N=N1 |
C9H13NO | N#CCC[C@H]1CCCCC1=O |
C28H32O15 | COC1=CC=C(C2=COC3=CC(O[C@H]4O[C@@H](CO[C@H]5OC[C@@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@@H](O)[C@@H]4O)=C(OC)C(O)=C3C2=O)C=C1 |
C67H112O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC |
C8H7IO3 | COC1=CC(C=O)=CC(I)=C1O |
C52H100O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C |
C36H44O20 | CC(=O)OC[C@H]1O[C@H](O[C@]2(COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]2OC(=O)C2=CC=CC=C2)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1OC(=O)C1=CC=CC=C1 |
C27H28O16 | CC1O[C@@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O[C@@H]4OC(C(=O)O)[C@H](O)[C@H](O)C4O)=CC(O)=C3C2=O)[C@@H](O)C(O)[C@H]1O |
C20H19N3O3 | COC1=CC=C(OC)C2=C1C=C(C(=O)NC1=CC=C3NC=CC3=C1)N2C |
C41H66NO8P | CCC=CCC=CCC=CCC=CCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCC=CCC=CCC=CCC=CCC |
C20H24O4 | CO[C@]12OC[C@@H](O)C3=C(C)C=CC(=C31)C1=C(C2=O)C(C)(C)CCC1 |
C50H92NO8P | CCCCCC=CCC=CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C15H20O2 | C[C@@H]1[C@@H]2C[C@@]3(C)[C@H](C)C4=C(OC=C4)[C@@H](O2)[C@@]13C |
C13H11ClN2O | N=C1C=CN(CC(=O)C2=CC=C(Cl)C=C2)C=C1 |
C25H29N5O3 | CC(C)N1C(CCCNC(=O)CC[C@@H]2NC(=O)C3=CC=CC=C3NC2=O)=NC2=CC=CC=C21 |
C7H11Br3O | CCCCC(Br)(Br)[C@@H]1O[C@H]1Br |
C30H48O3 | CCCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
C16H13ClN2O4 | COC1=CC=CC(NC(=O)CN2C(=O)OC3=CC(Cl)=CC=C32)=C1 |
C20H34O3 | CCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(/C)C1=C(C)C(=O)[C@](C)(O)O1 |
C35H60O17 | CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2[C@@H](OC)C[C@H](O[C@H]3[C@@H](OC)C[C@H](O[C@H]4[C@@H](OC)C[C@H](O[C@@H]5[C@@H](C)OC(=O)C[C@H]5OC)O[C@@H]4C)O[C@@H]3C)O[C@@H]2C)[C@@H]1O |
C30H18O10 | O=C1C=C(C2=CC=C(OC3=CC=C(C4=CC(=O)C5=C(O)C=C(O)C=C5O4)C=C3O)C=C2)OC2=CC(O)=CC(O)=C12 |
C26H21NO3 | COC1=CC=C(N2C(=O)[C@H]3[C@H]4C5=CC=CC=C5[C@](C)(C5=CC=CC=C54)[C@H]3C2=O)C=C1 |
C21H18O8 | CCOC(=O)[C@@H]1OC2=C(C(=O)OC3=CC=CC=C23)[C@@H]1C1=CC(O)=C(O)C(OC)=C1 |
C26H34O10 | CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@]3(C)O[C@@]23[C@@H](OC(C)=O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C |
C52H60N2O7 | CCC1=CC=C2C=CC=CC2=C1CC1=C(OC)C(O)=CC=C1C[C@H](CC1=CN=CC1)[C@H](O)CC(=O)[C@H](CC1=CC=C(O)C(OC2CCCCC2)=C1)C1=CC(O)=CC(CNC)=C1 |
C34H34O21 | C[C@H]1OC(C2=C(O)C(O)=CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)=C2C2=C(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)[C@@H](O)[C@@H](O)[C@@H]1O |
C21H22N2O4 | COC(=O)/C1=C2\NC3=CC=CC=C3[C@@]23CCN(C/C=C\[C@](C)(C=O)C1)C3=O |
C23H18N2O3 | COC(=O)C1=C(C2=CNC3=CC=C(O)C=C23)C(C2=CNC3=CC=CC=C23)=CC1 |
C22H31NO2 | C[C@H]1CN2C[C@H]3CC[C@H]4CCC=C4[C@]45CCC(=O)OC[C@]34CC[C@H]1[C@H]25 |
C53H58O9 | COC[C@@H](CCO)C1=CC2=CC=C3OC(C)(C)[C@H]4OC(=O)C(=C(C)C)CCC5=CC=C(C=C5)[C@H]5CC[C@H](C6=CC=CC(CC7=CC=CC=C7)=C6)C[C@H]5CC(=O)O[C@@H]4C3=C2OC1=O |
C49H94O6 | CCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C |
C27H40O4 | CC(=O)O[C@]1(C(C)=O)CC[C@@H]2[C@H]3C=C(C)C4=C[C@H](OC(C)C)CC[C@]4(C)[C@H]3CC[C@@]21C |
C28H30N4O3 | CCC(C)[C@H](NC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)C2C3=CC=CC=C3C(=O)N21)C(=O)NC1CC1 |
C13H26O2 | CC[C@H](C)CCCCCCCC(=O)OC |
C21H31NO5 | CCCCCCCCC/C=C\C(=O)N[C@H]1C[C@@]2(O[C@H]1O)C(=O)C=C[C@@H]1O[C@@H]12 |
C20H18O5 | COC1=CC=CC(C(=O)OC2=CC=C3C(C)=C(C)C(=O)OC3=C2C)=C1 |
C7H10O4 | CC(=O)[C@]1(O)C(=O)OC[C@H]1C |
C32H50O5 | CC(=O)OC/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C)C(=O)O |
C73H89NO9 | CN[C@@H]1CC2=C(C#CCC[C@]34CC[C@H]5[C@@](O)([C@@H](O)[C@H]6C[C@H]7CC[C@@H]8[C@H]9O[C@H](CC%10=CC=CC(=C%10)C[C@@H]%10CC[C@H](C%10)[C@H]7C)C[C@H]7C[C@@H]%10C[C@@H](C%11=CC=CC=C%11)CC[C@@H]%10[C@]79C[C@@]5(C=O)[C@@]86O)[C@@]3(O)C[C@H]3C[C@@H]1[C@H]1OC(=O)C=C1[C@@H]34)C=CC=C2CO |
C48H92O6 | CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C |
C23H27ClN2O2 | C[C@@]1(O)CCN(CC2=CC=CC=C2Cl)[C@@H](C2=CC=CC=C2)[C@@H]1NC(=O)C1CC1 |
C36H58O8 | C=C(CC[C@@H](C)[C@H]1[C@@H](O)CC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC1=C[C@@H]3OC(C)=O)C(C)C |
C18H38 | CCCCCCCCC[C@H](C)CCCCCCC |
C24H22N4O4S | CC1=C(CN2C(=O)CO[C@H](C3=CC=C(NC(=O)C4=CC=C(C#N)C=C4)C=C3)[C@H]2CO)SC=N1 |
C25H22ClN5O6 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)/C(=C\NC1=CC=CC(C2=NN(C)N=N2)=C1)C(=O)C[C@H]3C |
C49H36O27 | O=C1OC[C@H]2O[C@@H](C3=C(O)C=C(O)C4=C3O[C@H](C3=CC=C(O)C(O)=C3)[C@@H](O)C4)[C@@H]3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)O[C@H]3[C@@H]2OC(=O)C2=CC(O)=C(O)C(O)=C2C2=C1C=C(O)C(O)=C2O |
C40H50O13 | C/C=C(/C)C(=O)O[C@@H](C1=C(C)C(=O)O[C@H]1O[C@@H]1OC(=O)C(C)=C1[C@H](OC(=O)/C(C)=C\C)[C@]1(C)[C@@H](C)CC[C@H]2O[C@]21C=O)[C@@]1(C)[C@H](C)CC[C@@H]2O[C@@]21C=O |
C28H34O8 | COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=COC=C4)C[C@H]3O[C@@H]2[C@H](O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C |
C69H76N18O18S6 | C=C(NC(=O)C(=C)NC(=O)C1=CSC([C@H]2CC[C@]34NC(=O)C(=C)NC(=O)C(=C)NC(=O)C(=C)NC(=O)[C@H](C)N[C@@H]5C=CC6=C([C@H](C)O)C=C(N=C6[C@H]5O)C(=O)O[C@@H](C)C(NC(=S)C5=CSC(=N5)[C@H]([C@](C)(O)[C@@H](C)O)NC(=O)[C@@H]5CSC(=N5)/C(=C\C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C5=CSC3=N5)C3=NC(=CS3)[C@H]4N2)=N1)C(=O)O |
C14H18N4OS | CCC[C@H]1NN2C(=NN=C2C2=CC=C(OCC)C=C2)S1 |
C16H31NO | C=CCC/C=C/CCCCCCC[C@@H](O)[C@H](C)N |
C29H26BrNO2 | CC1=CC=C(N2C(=O)[C@@H]3[C@H]4C5=CC=CC=C5[C@H](C5=CC(C(C)(C)C)=CC=C54)[C@@H]3C2=O)C(Br)=C1 |
C20H26O7 | C=C[C@]1(C)C[C@H](OC(=O)C(=C)[C@@H](O)CO)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO |
C21H23NO3 | C[C@]12CC3=C(C=CN3)[C@]34C=CC[C@@H]5CC[C@@H]1CC(=C(C(=O)O)[C@@H]3O)[C@]524 |
C22H30O8 | CC(=O)O[C@@]1(C)C(=O)[C@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@@]12CC[C@@]1(COC(O)C1)O2 |
C14H19Cl5N2OS | C[C@@H](CC(=O)N(C)[C@@H](C[C@H](C)C(Cl)(Cl)Cl)C1=NC=CS1)C(Cl)Cl |
C21H19NO7 | COC1=CC=C(OC2=COC3=CC(OC(=O)N4CCOCC4)=CC=C3C2=O)C=C1 |
C43H60N2O12 | C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)[C@H]2O[C@H](/C=C/C=C\C=C(/C)C(=O)C3=C(O)C=CN=C3O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C |
C53H102O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
C26H29NO6 | CC1=C(C(=O)OCCOC(C)C)[C@@H](C2=COC3=CC=C(C)C=C3C2=O)C2=C(CCCC2=O)N1 |
C20H23N3O5S2 | COC1=CC=C(C[C@@H]2NC(=O)[C@@H]3C[C@@H](NS(=O)(=O)C4=CC=CS4)CCN3C2=O)C=C1 |
C10H7NO2 | O=C1C=CC=C(C2=CC=CN=C2)O1 |
C45H53NO14 | C/C=C(\C)C(=O)N[C@H](C1=CC=CC=C1)[C@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)C3=CC=CC=C3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C |
C30H50O | CC/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C57H92O28 | CC1O[C@@H](O[C@@H]2C(CO)O[C@@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@](C)(CO[C@@H]9OC(CO)[C@@H](O)C(O)C9O)O8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)C(O[C@@H]3OC(CO)[C@@H](O)[C@H](O[C@@H]4OC(CO)[C@@H](O)[C@H](O)C4O)C3O)[C@H]2O)C(O)[C@@H](O)[C@H]1O |
C16H12O4 | COC1=CC=C2C(=O)C3=CC=C(C)C=C3C(=O)C2=C1O |
C20H34O3 | C=C1CCC[C@@H]2[C@@]3(C)CC[C@](C)([C@@H](O)CO)C[C@@H]3[C@@H](O)C[C@@]12C |
C20H28O6 | C=C1[C@@H]2C[C@H](O)[C@@H]3[C@](C2)(C(=O)O[C@H]2CCC(C)(C)[C@H]4[C@H](O)OC[C@@]243)[C@@H]1O |
C12H26N2O9 | NC[C@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O)[C@H](N)[C@H](O)CO |
C22H22N4O3 | CC(=O)C1=CC=CC(NC(=O)CNC(=O)N2CCC3=C(C2)NC2=CC=CC=C32)=C1 |
C9H11NO3 | COC1=CC=CC(O)=C1NC(C)=O |
C16H12N2O4 | N#CC1=CC=CC=C1N1C(=O)[C@@H]2[C@H]3C=C[C@@](CO)(O3)[C@H]2C1=O |
C20H22O3 | C=C[C@@]1(C)CC(C=C(C)C)OC2=C1C(=O)OC1=CC=CC(C)=C21 |
C29H48O | C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@](C)(CC=O)[C@H](C(C)C)CC[C@]43C)[C@@H]12 |
C7H14O5 | CO[C@@H]([C@H](O)[C@@H](C)O)[C@@H](O)C=O |
C22H46O2 | CCCCCC[C@@H](O)CCCCCCCC[C@@H](O)CCCCCC |
C29H25N3O6 | CC1=CC=C2NC(=O)[C@@]3(N[C@H](CC4=CC=C(O)C=C4)[C@H]4C(=O)N(CC5=CC=C6OCOC6=C5)C(=O)[C@H]43)C2=C1 |
C17H21BrN2O2 | CC1(C)C[C@H](NC(=O)CN2C=CC3=CC=C(Br)C=C32)CCO1 |
C19H28O4 | C=C1CC[C@@H]2CCC(=O)[C@@](O)(C(=O)C/C(C)=C/[C@@H](O)C1)C2(C)C |
C24H42N4O2 | CC(C)CN1CCC2(CC1)CC(=O)N1C[C@@H](N(C)CC3CCCCC3)C[C@H]1C(=O)N2 |
C27H34O11 | COC1=CC=C(C2OC[C@@H]3[C@@H](C4=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(OC)=C4)OC[C@H]23)C=C1OC |
C21H28O6 | COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4[C@@H](C)[C@@H](O)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C |
C30H38O11 | CC(=O)O[C@H]1CC(=O)OC(C)(C)[C@@H]2C[C@@H](OC(C)=O)[C@]3(C)[C@H]([C@@H](O)C[C@@]4(C)[C@H](C5=COC=C5)OC(=O)[C@H]5O[C@]534)[C@@]12C |
C52H100O6 | CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C |
C20H25N3O2S.ClH | Cl.O=C(NC1=CC=C(SC[C@@H]2CCCN3CCCC[C@H]23)N=C1)C1=CC=CO1 |
C59H114O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC(C)CC |
C52H100O6 | CCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)CC |
C20H17N3O2 | OCCNC1=NC=NC2=C1C(C1=CC=CC=C1)=C(C1=CC=CC=C1)O2 |
C43H72O5 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCCCC |
C38H67NO11 | COC1(C)CC(O[C@H]2[C@@H](C)[C@@H](OC3OC(C)CC(N(C)C)C3O)[C@@H](C)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@@H](C3CC3)OC(=O)[C@@H]2C)OC(C)C1O |
C31H44Br2O10 | CO[C@@H](CC[C@H](C)[C@H]1O[C@@]23C[C@H](OC(=O)C[C@H](CO)OC(=O)C[C@](O)(O2)[C@H](C)CC3(C)C)[C@@H]1C)C1=CC(O)=C(Br)C=C1Br |
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