formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C22H36O6 | CC(=O)OC[C@@]1(O)CC[C@]23CC1C[C@@H]2CC[C@H]1[C@](C)(CO)[C@H](O)C[C@@H](O)[C@@]13C |
C28H46O | C/C(=C\C[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C30H22O13 | O=C1C2=C(O)C=C(O)C([C@@H]3C(=O)C4=C(O)C=C(O)C=C4O[C@H]3C3=CC=C(O)C=C3)=C2O[C@H](C2=CC(O)=C(O)C(O)=C2)[C@H]1O |
C25H44O3 | C=C1C=C([C@@H](CCCCCCCCCCCCCCCCCC)OC)C(=O)O1 |
C43H87NO3 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@H](O)CCCCCCCCCCCCCCC |
C30H50O | C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@H]5[C@H](C)C[C@H](O)C(C)(C)[C@H]5CC[C@]43C)[C@@H]12 |
C53H94O2 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC=C4[C@H]5CC(C)(C)CC[C@]5(C)[C@@H](C)C[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C |
C12H12O4 | COC1=C(OC)C2=C(C)C=CC=C2OC1=O |
C54H58N6O5S2 | CC#CC1=CC=C(C2=CC=C(C(=O)[C@H]3CC[C@H]4C[C@@]35C[C@@H]([C@H](O)CO)[C@H](C5)[C@@H]3C#CC5=C(C=C(O)C6=C5N[C@@H](C=C6)[C@](C)(O)CC5=C(CC6=CN=CN6)C(=CC=C5)C3)C[C@@H]4NC(=N)NC)S2)S1 |
C10H14O5 | C[C@H]1OC(=O)/C=C\[C@H](O)/C=C\[C@H](O)[C@H]1O |
C15H27N3O2 | CC[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=O)N1CCOCC1 |
C23H27N3O6 | NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N[C@@H](CCC1=CC=CC=C1)C(=O)O |
C23H22O7 | COC1=CC2=C(C=C1[C@H]1COC3=C(C=C(OC)C4=C3C=CC(C)(C)O4)C1=O)OCO2 |
C21H36O7 | CC(C)=C1CC[C@]2(C)[C@@H](O)CC[C@](C)(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2C1 |
C47H76O18 | CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](O)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C14H22O9 | O=C1C=C[C@@](O)(CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)C1 |
C17H23N5O3 | CCCCN1N=NN=C1[C@@H]1C2=C(OC)C3=C(C=C2CCN1C)OCO3 |
C32H44O9 | C/C=C(/C)C(=O)OC[C@]1(C)[C@H]2[C@@H]3C=C(COC(C)=O)C[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)C[C@]21OC(=O)[C@@H](C)CC |
C18H20N2O4 | COC1=CC=C([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2NC(=O)C2=CC=CC=N2)C=C1 |
C7H6N4O3S | O=C(O)CSC1=NC2=C(N=CNC2=O)N1 |
C47H66N2OS2 | CNC[C@@H]1C[C@]2(C[C@@H]3[C@H]4CC5=CC(O)=CC(=C5)CC5=CC=CC=C5CN[C@@]5(C)CC[C@H](SSC5)[C@H](C4)C[C@H]3[C@]3(C=CC[C@H](C)C3)C2)CC12CCCC2 |
C15H14O5 | O=C(C[C@@H](O)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1O |
C16H26O7 | C=C(C(=O)OC)[C@H]1[C@@H](O)[C@H]2[C@](O)(CO)CC[C@H](O)[C@]2(C)C[C@H]1O |
C42H48N2O18 | CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)C1=CC=CN=C1CC[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(=O)C1=CC=CN=C1)[C@]4(C)O |
C14H9NO3 | COC1=CN=CC2=C1C(=O)C1=CC=CC=C1C2=O |
C20H36O4 | C=C[C@@](C)(O)C[C@@H](O)/C=C(\C)CC/C=C(\C)CC[C@@H](O)C(C)(C)O |
C40H46N4O3 | C/C=C1/CN2CC[C@]34C5=CC=CC(O)=C5N(C(C)=O)[C@@H]3[C@H]([C@@H]3OC[C@@H]5[C@@H]6N3C3=CC=CC=C3[C@@]63CCN6C/C(=C/C)[C@@H]5C[C@H]63)C1C[C@H]24 |
C30H26O12 | OC1=CC(O)=C2C(=C1)O[C@H](C1=CC=C(O)C(O)=C1)[C@@H](O)[C@@H]2C1=C(O)C=C2O[C@@H](C3=CC=C(O)C(O)=C3)[C@H](O)CC2=C1O |
C10H10O5 | O=C(O)C(CC1=CC=C(O)C=C1)C(=O)O |
C20H24N2O3 | CC[C@@]12CCCN3C(=O)C=C(C4=CC=CC=C4NC(=O)CC1)[C@]32OC |
C45H72O19 | 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]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4C[C@H](O)[C@]3(C)[C@H]1[C@@H]2C |
C26H42O7 | C=C1CC[C@H]([C@@H](C)COC(C)=O)[C@H]2C3OC(C[C@](C)(O)[C@@H](O)CC[C@@]3(C)OC(=O)CCC)[C@@H]12 |
C16H15NO5 | COC1=CC(O)=C2C(=O)C3=CC=C(O)C(OC)=C3N(C)C2=C1 |
C21H24BrNO4 | COC1=CC=C2C[C@H]3N(C)CC[C@]45C2=C1O[C@]4(C)[C@H](OC(C)=O)C=C[C@@]35Br |
C4H8O2S2 | [O-][S@+]1CCC[S@+]([O-])C1 |
C16H28N2O | C=C[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=O)C(CC)CC |
C12H22O3 | C/C=C/[C@H]1O[C@@H](CCC)[C@H](O)[C@]1(C)CO |
C22H32O4 | C=C1C[C@@H](O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1/C=C/C1=C[C@H](OCC)OC1=O |
C23H24O6 | CC(C)=CCC1=C(O)C=C2OC3=C(O)C=C(O)C(CC=C(C)C)=C3C(=O)C2=C1O |
C21H19N5O2S | CC1=CC=C(NC(=O)CSC2=NC3=C(N=CNC3=O)N2C2=CC=CC=C2)C(C)=C1 |
C30H43N3O2 | O=C(C[C@@H]1CCNC[C@@H]1CC1=NOC(CC2CCCCC2)=C1)N1CCC(CC2=CC=CC=C2)CC1 |
C18H22N4O2 | CN(C)CC1=CC(CC2(NCC3=CC=C(C#N)C=C3)COC2)=NO1 |
C62H100O33 | 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]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC... |
C33H46O19 | C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)O[C@H]2C[C@@H]3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]4O)[C@H]3[C@H]2C)[C@H]1CC=O |
C29H38N2O5S | CCOC1=CC=CC=C1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1CC(=O)NC1=C(C(=O)OC)C2=C(CCCC2)S1 |
C39H76O5 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCC(C)C |
C65H126O6 | CCC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC |
C35H48N2O10 | CO[C@@]12C=C[C@@](C)(O1)[C@H](OC(=O)/C=C/C1=CN(C)C=N1)C[C@@H]1C(C)=CC[C@@H](C(C)C)C1/C=C\2CO[C@H]1OC[C@H](O)[C@H](O)[C@H]1OC(C)=O |
C40H60O6 | CCC[C@@H]1[C@@]23CC[C@H]4[C@@](C)(CC[C@@]5(C)[C@@H]6C[C@](C)(C(=O)O)CC[C@]6(C)CC[C@]45C)[C@]2(CO)[C@@H](O)C[C@]1(O)O[C@H]3CC1=CC=CC=C1 |
C25H33N3O6 | C[C@@]1(O)CCC[C@@H]2C3=C(C=C4OC([C@H](O)CCN=C(N)N)=CC(=O)C4=C3OC3CCCC3)O[C@@H]21 |
C28H45N9O13S | N=C(N)NCCC[C@H](NC(=O)[C@H](CO)NC(=O)C(N)CO)[C@H](O)CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCC[C@@H](N)C(=O)O)C2SC1 |
C15H24O4 | C[C@H]1CCC[C@]2(C)C(=O)[C@H](C(O)C(=O)O)CC[C@]12C |
C20H20O7 | COC1=CC(OC)=C2C(OC(C)=O)=C3COC(C)=CC3=C(OC(C)=O)C2=C1 |
C25H46O7 | CCCCCCCCCCCCCCC[C@H](CC(=O)O[C@@H](CO)COC(C)=O)OC(C)=O |
C18H24N2O3 | C[C@@H](C(=O)N[C@H]1CCOC(C)(C)C1)N1CC2=CC=CC=C2C1=O |
C57H110O6 | CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
C16H24O7 | CC(C)(O)[C@H]1C[C@]2(O)[C@H](CC3=C(OC(C)(C)[C@@H](O)C3=O)[C@@H]2O)O1 |
C75H91N3O5 | C[C@H]1CC2=C3[C@H]4C5=C6[C@H](/C=C\[C@H](C7CCCCC7)C[C@H]7[C@]68C(=O)OC(=C(O)C[C@@H]6[C@@H]9CC%10(CCCC%10)[C@]%10(CCC[C@]%10%11CCC[C@@H]%11C#CC[C@@H]%10[C@@H]%11CN3[C@H]3[C@H](C2)[C@@H]2C=C[C@@]3(CN6%10)[C@H]%11C2)C9)[C@@]8(CC5)[C@]72OC(=O)C3=C(CCCN)C=CC=C32)C[C@@H]41 |
C15H22O2 | CC(C)C1=CC(C)(C)CC2=C1C(=O)C[C@@]2(C)O |
C17H23Cl2NO | C/C(=C\Cl)C/C=C\C=C\C(=O)N[C@@H](C)/C=C/CC/C=C/Cl |
C63H104O6 | 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)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCC |
C45H86O6 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCC |
C13H20N2O5 | COC[C@@]1(CNC(=O)C2=NOC(C)=C2)C[C@@H](O)[C@@H](O)C1 |
C18H18N2O | CN1C(=O)[C@]2(CCN[C@H]2C2=CC=CC=C2)C2=CC=CC=C21 |
C9H12N2O6 | O=C1C=CN([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)C(=O)N1 |
C28H37NO5 | COC1=CC(CC[C@H](C[C@@H](O)CCCCCCC2=C3C=CC=CC3=NC2)OC(C)=O)=CC=C1O |
C59H83N3O7 | CNCC[C@]1(C)C(=O)CC[C@@]2(C)[C@H]3[C@H](O)[C@@H]4CN5C=C(CC6=CC(C7CCCCC7)=CC(C7(O)CCOCC7)=C6)C6=C5C(=CN6)CC[C@@](C)(C[C@@H](O)[C@H]5OC5(C)C)C5=C4[C@](C)(CC5=O)[C@@]3(C)CC[C@H]21 |
C23H19ClN2O4S | CN1C(O)=C(C(=O)C[C@@H](NC2=CC(Cl)=CC=C2O)C2=CC=CS2)C(=O)C2=CC=CC=C21 |
C18H22N2O4S | CC(C)[C@@H](NC(=O)[C@H]1N2C(=O)C3=CC=CC=C3[C@@H]2SC1(C)C)C(=O)O |
C41H64O14 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@H]3C[C@H](O)[C@H](O)[C@@H](C)O3)C[C@H](O[C@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@H]4CC[C@]4(C)[C@@H](C6=CC(=O)OC6)[C@@H](O)C[C@]54O)C3)O[C@@H]2C)C[C@H](O)[C@@H]1O |
C29H47N3O4 | COC1=CC=CC=C1CN[C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)NCCN1CCOCC1 |
C14H20N4O4 | COCCN1C(=O)CO[C@H]2CN(C3=NC=CC(OC)=N3)C[C@H]21 |
C17H26N4O3 | C[N+](C)(C)C[C@H](CC(N)=O)NC(=O)CCNC(=O)C1=CC=CC=C1 |
C34H52O14 | C[C@@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3[C@H](O)C[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](O)C[C@]43O)C2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O |
C53H77N9O11 | CC[C@@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O |
C15H20N6O3 | O=C(CCN1C=NC2=C1NC=NC2=O)NCCCN1CCCC1=O |
C30H50O3 | C[C@H]([C@@H]1CC[C@@H](C)C(O)O1)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3 |
C5H11O8P | O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O |
C95H70O62 | O=C(OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=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](OC2=O)[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)O[C@@H]2COC(=O)C3=CC(OC4=C(O)C(O)=C(O)C=C4C(=O)O[C@H]4[C@@H]5OC(=O)C6=C(C=C(O)C(O)=C6O)C6=CC(O)=C(O)C(O)=C6C(=O)O[C@H]5C(O)O[C@@H]4COC(=O)C4=CC(O)=C(O... |
C39H50O9S2 | COC1=CC([C@@H]2OC3=CC(OCCO)=C4C5=CC=C(O)C=C5[C@@H]5CC[C@H](C)CCSSC[C@H](C3=C4[C@H]5CO)[C@H]2O)=CC(OCCC(C)C)=C1O |
C19H27NO12 | O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=C(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
C27H41N3O6 | CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CC1 |
C38H58Br2O3 | CCCCOC1=CC=C(C(=O)O[C@H]2CC[C@]3(C)[C@@H]4CC[C@]5(C)[C@H](CC[C@H]5[C@@H](C)CCCC(C)C)[C@H]4C[C@H](Br)[C@@]3(Br)C2)C=C1 |
C19H38 | C=CCCCCCCCCCCCCCCCCC |
C20H22N2O2 | COC1=CC=CC=C1CN1CC[C@H](C2=NC3=CC(C)=CC=C3O2)C1 |
C19H26N2O3 | COCCN1C=CC2=CC=C(C(=O)N[C@H]3CCOC(C)(C)C3)C=C21 |
C6H6O3 | CC1=C(C=O)OC=C1O |
C8H6Br2O4 | O=C(O)CC1=CC(O)=C(O)C(Br)=C1Br |
C38H74O5 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCC(C)C |
C26H31Cl2N3O4 | CCCCN1C(=O)[C@@H]2[C@@H](C(=O)NC3=CC=C(Cl)C(Cl)=C3)[C@@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1 |
C82H56O52 | O=C(O[C@@H]1O[C@@H]2COC(=O)C3=CC(O)=C(O)C(O)=C3C3=C(C=C(O)C(O)=C3O)C(=O)O[C@H]2[C@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@H]1OC(=O)C1=CC(OC2=CC3=C(OC4=CC(=CC(O)=C4O)C(=O)O[C@@H]4O[C@@H]5COC(=O)C6=CC(O)=C(O)C(O)=C6C6=C(C=C(O)C(O)=C6O)C(=O)O[C@H]5[C@H](OC(=O)C5=CC(O)=C(O)C(O)=C5)[C@H]4OC3=O)C(O)=C2O)=C(O)C(O)=C1O)C1=CC(O)=C(O)C... |
C28H25NO5 | COC1=CC=C(CCN2C(=O)C3=C(C(=O)C4=CC(C)=CC=C4O3)[C@H]2C2=CC=CC=C2)C=C1OC |
C59H92O30 | CC(=O)O[C@H]1[C@@H](O)[C@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)O[C@@H](C)[C@@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O |
C25H28N4O4S | COC1=CC=C(N2C(=S)N(CC3=CN(C)C4=CC=CC=C34)[C@H]3[C@@H](O)[C@H](O)C[C@@H](C(N)=O)[C@H]32)C=C1 |
C34H47NO4 | CCC1=CC=C(C[C@@H]2CC[C@]34CCC5C[C@]6(CC=C[C@@H]23)[C@@]2(O)[C@H](OC)CC(=O)[C@H]2[C@H]5[C@]46C)C=C1NC[C@H](C)O |
C27H42O4 | CC[C@@]1(C)CCC[C@]2(C)[C@H]3CC(=O)[C@]4(C)[C@H]5C(=O)O[C@@H](C)[C@@H]5[C@@H](O)C[C@H]4[C@]3(C)CC[C@@H]12 |
C40H44N4O3 | CC[C@@]12C=CCN3CCC4=C([C@@H]31)N(C1=CC=CC=C41)[C@@H](C1=CC=C3N[C@]45[C@H](C(=O)OC)C[C@@]6(C=CC[N@@+]7([O-])CC[C@@]4(C3=C1)[C@H]67)[C@@H]5C)C2 |
C23H25NO6 | C=C1O[C@H]([C@H]2C3=C(OC)C4=C(C=C3CCN2C)OCO4)C2=CC=C(OC)C(OC)=C12 |
C17H24O10 | COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C(C)C(=O)CC12 |
C54H104O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C |
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