formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C16H23NO3 | C[C@@H]1C[C@H]2CC(=O)[C@]3(O)C[C@H]4CN5CCC[C@]23[C@]5(C1)O4 |
C7H7Br2NO2 | CCOC(=O)C1=C(Br)C(Br)=CN1 |
C22H28N6O2S | CN1[C@@H](CCC(=O)N2CCC3=CC=CC=C32)CNC(=O)[C@@H]2[C@H]1CCN2CC1=CSN=N1 |
C34H32N4O5 | COC1=CC=C(N2C(=O)N=C(O)[C@@](CC3=CC=CC4=CC=CC=C34)(CN3C[C@H]4C[C@@H](C3)C3=CC=CC(=O)N3C4)C2=O)C=C1 |
C20H30O4 | CC/C=C\C/C=C\[C@@H](O)[C@H](O)/C=C/C=C\C/C=C\CCCC(=O)O |
C34H42O9 | C/C=C(\C)C(=O)O[C@H]1[C@@H](C)C[C@@]23O[C@@]12/C=C(\C)[C@@H](O)[C@@H](OC(=O)C1=CC=CC=C1)[C@H]1[C@@H]([C@@H](OC(C)=O)[C@@H](C)C3=O)C1(C)C |
C30H50O | C=CC(CCC[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 |
C30H54O2 | CCCCCCCCCCCCCCCCCCCCCCCCC1=CC(O)=CC(O)=C1 |
C48H84O2 | CCCCCCCCCCCCCCCCCC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]2CC=C2[C@H]4[C@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)C1(C)C |
C26H28N4O3 | CCCCNC(=O)[C@H](C)NC(=O)[C@@H]1CC2=C(NC3=CC=CC=C23)C2C3=CC=CC=C3C(=O)N21 |
C22H28O7 | C=C1C(=O)O[C@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@H](O)/C(C)=C\[C@H](OC(=O)/C(C)=C\C)[C@H]12 |
C40H51Br2N7O10 | CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)/C=C/C=C/C=C/C=C/C=C/C2=CC(Br)=C(O)C(Br)=C2)[C@@H](C)OC1=O |
C17H23NO6 | CC(C)C1=CC=C([C@@H](C#N)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=C1 |
C30H46N2O3 | CC1=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)=N1 |
C14H26N2O3 | CC[C@H]1CN(C(C)=O)CC[C@H]1CC(=O)N(C)CCO |
C27H26N4O3 | O=C(CN1C(=O)C2=CC=CC=C2NC1C1=CC=CC=C1)N1C[C@H]2C[C@@H](C1)C1=CC=CC(=O)N1C2 |
C24H36O6 | C=C[C@@]1(C)CC(=O)[C@@H]2[C@@]3(C)[C@@H](OC(C)=O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)C[C@@]2(C)O1 |
C61H118O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC(C)C |
C16H24O7 | C[C@H](CCC1=CC=C(O)C=C1)O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O |
C29H42O6 | C=C[C@@](C)(CC/C=C(/C)CC/C=C(/C)[C@H](O)[C@H](O)C=C(C)C)OC1=CC=C(O)C=C1CC(=O)OC |
C29H35N7O4 | NC(=O)[C@@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@@H]1CN(C(=O)C2=CC=CN=C2)CCN1C(=O)NC1CCCCC1 |
C19H16O5 | CC1=CC2=C(C=C1C)C(=O)C(O)=C(C1=CC=C3OCCOC3=C1)O2 |
C63H108O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC |
C20H32N2O3 | CC[C@@H]1CN(C(=O)COC2=CC=CC=C2)[C@H](CO)[C@@H]1CN(CC)CC |
C30H48O5 | CC(C)(O)[C@H]1CC[C@H]([C@H]2CC[C@@]3(C)C4=CC[C@H]5[C@](C)(CO)[C@@H](O)C[C@H](O)[C@]5(C)C4=CC[C@]23C)[C@@H]1O |
C22H20N2O6S | CCOC(=O)C1=C(C)N=C(NC(=O)CC2=C(C)C3=CC4=C(C=C3OC2=O)OC=C4C)S1 |
C22H22N2O6S | CC1=C(CC(=O)NC2=NC(CC(=O)O)=CS2)C(=O)OC2=CC3=C(C=C12)CCC(C)(C)O3 |
C23H36O2 | CCC1=CC[C@@]2(C)[C@@H](CC[C@@H]3[C@H]2CC[C@]2(C)[C@@H](OC(C)=O)CC[C@H]32)C1 |
C57H98O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCC |
C32H48O7 | CCC1=C(C)C(=O)C(C)=C([C@H](C)[C@H](O)[C@@H](C)[C@H](O)/C(C)=C/[C@H](C)C2=C(C)C(=O)C(C)=C([C@H](C)[C@H](O)CC)O2)O1 |
C17H24O10 | COC(=O)C1=CO[C@@H](OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12 |
C35H52O2 | CC1=CCC[C@]2(C)C[C@H]3OC(=O)[C@]4(C[C@H]5C[C@]4(C)C4=C5[C@@H](C)CC[C@H]5[C@@H](C(C)C)CC[C@]5(C)C4)[C@H]3C[C@@H]12 |
C21H20O6 | COC1=CC=C(OC)C(C2=C(C)C3=CC(OCC(C)=O)=CC=C3OC2=O)=C1 |
C16H12O2 | CC1=CC=C2C(=O)C3=CC=C(C)C=C3C(=O)C2=C1 |
C14H12N2 | NC1=CC=C(C#CC2=CC=C(N)C=C2)C=C1 |
C23H32NO3 | CC1(C)OC2=CC=CC=C2[C@@H]2O[C@@](C)(C#CC[N+]3(C)CCOCC3)CC[C@@H]21 |
C15H16O4 | C=C1C(=O)O[C@]23C[C@H]1CCC(CO)=C2C(=O)C=C3C |
C15H12O4 | C=C(C)[C@H]1CC2=C(O1)C(=O)C1=CC=CC(O)=C1C2=O |
C52H100O6 | CCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC |
C28H44O | C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C=C[C@@]4(C)[C@H]3CC[C@]12C)C(C)C |
C63H106O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@H](COC(=O)CCCCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC |
C17H26O2 | C=C(C)[C@H]1CCC(=C)[C@@H]2C[C@H](OC(C)=O)[C@H](C)C[C@@H]12 |
C15H24O3 | CC1(C)C[C@@H]2[C@H](C1)[C@@]1(C)CC[C@@]1(C(=O)CO)[C@H]2O |
C12H20O | CC1=CC[C@@H]2C[C@H]1[C@@H](C)OC2(C)C |
C23H30O10 | CC(=O)OCC1=CO[C@H](OC(C)=O)[C@@H]2[C@H]1[C@@H]1[C@H](CC[C@]23CO3)C1(COC(C)=O)COC(C)=O |
C21H23NO4 | COC1=CC2=C(C=C1OC)CN1CCC3=CC(OC)=C(OC)C=C3C1=C2 |
C32H44N6O6 | N=C(N)NCCCCNC(=O)[C@H]1C[C@H]2CC[C@@H](O)C[C@H]2N1C(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](O)CC1=CC=C(O)C=C1 |
C15H24 | CC(C)[C@@H]1CC[C@@H](C)[C@@]23C=C[C@@H](C)[C@@H]2[C@@H]13 |
C21H18BrN3O3 | O=C(CN1C=CC2=CC(Br)=CC=C21)N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)O |
C32H46N4O6 | CNC(=N)N[C@@H]1C=CCC[C@@]12C#CC[C@H](CC1=CC(OC3CCNCC3)=C(O)C=C1CO)[C@@H](OC(C)=O)C[C@@H](O)CC2 |
C27H32O16 | C[C@@H]1O[C@H](O[C@H]2C(=O)C3=C(O)C=C(O)C=C3O[C@@H]2C2=CC=C(O)C(O)=C2)[C@@H](O)[C@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]1O |
C37H35NO18 | CCC1=CC(CC2=C(O)C3=C(C=C2O[C@H]2O[C@@]4(CC#C[C@]5(C(=O)O)O[C@H](OC4=O)[C@H](O)[C@@H](O)[C@@H]5O)[C@@H](O)[C@H](O)[C@H]2O)OC(C2=CC=C(O)C(O)=C2)=CC3=O)=CN1 |
C15H24 | CC1C=CC2(CC1)C(C(C)C)=CC[C@@H]2C |
C23H22N4O3 | CCN(CC)C1=CC=C(/N=C(\C#N)C(=O)[C@@H](C)N2C(=O)C3=CC=CC=C3C2=O)C=C1 |
C63H122O6 | CCC(C)CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCC(C)C |
C14H20N2 | CCCN1C2=C(CCC2)C(=N)C2=C1CCC2 |
C28H32O14 | C[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C=C4)OC4=CC(O)=CC(O)=C4C3=O)[C@H](O)[C@@H](O)[C@H]2O)O[C@H]1C |
C43H82O6 | CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC |
C28H38O6 | CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1 |
C26H38N2O4 | CCCC1=CC(=O)OC2=C(CN(CCOC)C[C@@H]3CCCN4CCCC[C@H]34)C(O)=CC=C12 |
C15H14O6 | O=C1C[C@]23CC[C@@H](O)[C@]2(COC3=O)C2=C(O)C=CC(O)=C12 |
C16H16O8 | COC(=O)[C@@]12OC3=CC(O)=CC(O)=C3C(O)=C1C(=O)C[C@H](C)[C@H]2O |
C22H32N2O3 | CC[C@H](C)NC(=O)[C@@H]1C2=CC=CC=C2C(=O)N(CCOC)C12CCCCC2 |
C16H23NO11S | C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(O)=N[C@@H](S(=O)(=O)O)C[C@H]21 |
C30H18O10 | O=C1C=C(C2=CC=C(O)C=C2)OC2=CC(O)=C(C3=C(O)C=C4OC(C5=CC=C(O)C=C5)=CC(=O)C4=C3O)C(O)=C12 |
C20H30N2O6 | CN(C(=O)OC(C)(C)C)[C@H](CCCCNC(=O)OCC1=CC=CC=C1)C(=O)O |
C18H21NO2 | CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\NC(=O)C1=CC=CC=C1 |
C55H106O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCC(C)C |
C18H21NO6 | CC[C@@H](NC(=O)CCC1=C(C)C2=CC=C(OC)C=C2OC1=O)C(=O)O |
C17H30O2 | CC(=O)OC[C@@H](C)CC/C=C(\CC=C(C)C)C(C)C |
C33H30N2O10 | CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(C4=CC=C(OC(C)=O)C=C4)C(=O)[C@H]3C1(C)[C@H]1C(=O)N(C3=CC=C(OC(C)=O)C=C3)C(=O)[C@H]21 |
C15H22O4 | C[C@H]1CC[C@H]([C@@H](C)C(=O)O)[C@H]2C=C(C(=O)O)CC[C@H]21 |
C18H25N3O5 | COC1=CC2=C(C=C1OC)C(=O)N(CC(=O)N[C@H](CO)C(C)C)C(C)=N2 |
C47H90O6 | CCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C |
C33H58N2 | CCCCCCCCCCCCCCCCCCCCCCCNCCC1=CNC2=CC=CC=C12 |
C22H32N2O2 | O=C1C=CC(C2CCCCC2)=C2[C@@H]3C[C@@H](CN(C4CCOCC4)C3)CN21 |
C39H49NO23 | N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O[C@@H]3OC[C@@](O)(COC(=O)/C=C/C4=CC=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(O)=C4)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)C1=CC=CC(O)=C1 |
C31H46O6 | CO[C@H]1C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]4[C@@H](C[C@@]32C)O[C@H]2C[C@](O)(OC2(C)C)[C@H]4C)C(C)(C)C1=O |
C20H34O5 | C[C@@H](CCC[C@]1(C)OC/C(=C/CO)CC[C@H]1O)C(=O)/C=C/C(C)(C)O |
C36H52O11 | C=C(C)CCC(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C |
C17H25N3O6S | COC(=O)[C@H](CC1=CC=C(OC)C=C1)NC(=O)[C@@H]1CNCCN1S(C)(=O)=O |
C25H32O3 | COC1=CC=C2C(=C1C)C=C[C@@]13C(=C(C)C(=O)[C@H]1[C@H](C)C(C)(C)O)CC[C@]23C |
C17H17NO4 | C[C@@H](C1=CC=CC=C1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O |
C34H42N4O5 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OC[N+]2=CC3=NC=C(CC4=C(CO)C=CC5=C4CCN[C@@H]5N)C3=C2)=C1 |
C6H12O5 | CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O |
C22H28N2O3 | CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)C5=CC=CC=C5[C@]45C[C@@H]([C@H]2[C@H]5OC(C)=O)N3[C@@H]1O |
C43H49NO18 | CC(=O)OC[C@@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(=O)C4=CC=CC=C4)[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(C)=O)[C@]4(C)O |
C24H20ClNO3 | CC1=C2OCN(CCC3=CC=C(Cl)C=C3)CC2=CC2=C1OC(=O)C1=CC=CC=C12 |
C21H22O7 | COC1=C(CC=C(C)C)C=C([C@]2(O)COC3=CC(O)=CC=C3C2=O)C(O)=C1O |
C19H22O6 | C=C1C[C@@]23C[C@@]1(O)CC[C@@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@@H]2O)[C@H]1[C@H]3C(=O)O |
C35H44O13 | C=C1[C@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@]3(C)COC(=O)C[C@H]23)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@@H](C)CC)[C@@]2(C)[C@H](C3=COC=C3)C[C@H]3O[C@]132 |
C16H25NO2 | C[C@H]1C[C@]23C4=CCCN2CCC[C@@H]3[C@H](O)C[C@@H]4[C@H]1O |
C18H34O7 | CCCCCCCC[C@@H](CC(=O)OC)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |
C38H60O12 | CC1O[C@@H](OC2C(O)[C@H](O)CO[C@@H]2O[C@@H]2C[C@H](O)CC3=CCC4C5CC6O[C@]7(CC[C@H](C)CO7)[C@@H](C)C6[C@@]5(C)CCC4[C@]32C)C(O)C(O)[C@H]1O |
C45H52O24 | COC1=CC(C=CC(=O)O[C@H]2C(C)O[C@@H](OC[C@H]3O[C@@H](OC4=CC5=C(O[C@@H]6OC(CO)[C@@H](O)[C@H](O)C6O)C=C(O)C=C5[O+]=C4C4=CC(OC)=C(O)C(OC)=C4)C(O)C(O)[C@@H]3O)[C@@H](O)C2O)=CC=C1O |
C52H50O24 | COC1=C(OC(C)=O)C=C([C@H]2OC3=CC(OC(C)=O)=CC(OC(C)=O)=C3[C@@H](C3=C(OC(C)=O)C=C(OC(C)=O)C4=C3O[C@H](C3=CC(OC(C)=O)=C(OC)C(OC(C)=O)=C3)[C@@H](OC(C)=O)C4)[C@@H]2OC(C)=O)C=C1OC(C)=O |
C22H36N2O2 | C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)C(CN(C)C4CCN(C)CC4)[C@H]3C=C12 |
C61H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCC |
C37H58O9 | CC(=O)O[C@H]1C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@@H]3CC[C@@]23C(=O)O[C@@](C)(CCCC(C)C)[C@@H]13 |
C18H38O6 | CCCCCCCCOCCOCCOCCOCCOCCO |
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