formula stringlengths 2 25 | smiles stringlengths 4 483 |
|---|---|
C40H68 | CC(C)=CCC[C@@H](C)CCC[C@@H](C)C/C=C/C(C)=C/C=C/C=C(C)/C=C/C[C@@H](C)CCC[C@@H](C)CCC=C(C)C |
C15H12O4 | O=C1C[C@H](C2=CC=CC=C2)OC2=CC(O)=CC(O)=C12 |
C15H20O | C=C(C)C1=CC(=O)[C@H](C)[C@H]2CCC(C)=C[C@@H]12 |
C56H108O6 | CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
C17H24O4 | C=C1CCC=C(COC(C)=O)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO |
C20H27N3O4S | CC1=CC=C(S(=O)(=O)CC2=NOC([C@@H]3C[C@@H](O)CN3C3CCCCC3)=N2)C=C1 |
C17H26O5 | C[C@H]1CC/C=C(\CO)[C@@H](O)/C=C/[C@@](C)(O)/C=C/C(=O)O[C@@H]1C |
C31H52N2O23 | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H](C=O)NC(C)=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O |
C23H38N2O3 | C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)N3CCCC3)CC[C@@]2(C)CC[C@@H]1NC(=O)C1CC1 |
C20H30Br2 | CC1=C2[C@@H]3C=CC[C@@H](C(C)C)[C@@]3(CBr)CC[C@]2(C)[C@@H](Br)CC1 |
C32H54O6 | CC(=O)O[C@H]1C[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]34C[C@]3(CC[C@@H]4[C@H](C)C[C@@H](O)[C@@H](O)C(C)(C)O)[C@@]12C |
C12H20O12 | O=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O |
C23H18O7 | CCOC1=CC=CC2=C1OC(=O)C(C1=CC(=O)OC3=CC(OC(=O)CC)=CC=C13)=C2 |
C25H26O15 | O=C1C(O[C@@H]2OC[C@@H](O)C(O)C2O[C@@H]2OC[C@@](O)(CO)C2O)=C(C2=CC=C(O)C(O)=C2)OC2=CC(O)=CC(O)=C12 |
C14H26O2 | CC(C)=CCC(C)(C)C1OCC(C)(C)CO1 |
C19H12O8 | COC1=C(OC(C)=O)C=CC2=C1OC(=O)C1=C2OC2=CC3=C(C=C21)OCO3 |
C14H15NO7 | O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@@H]2C2=CC3=C(OCO3)C(O)=C12 |
C39H76O5 | CCC(C)CCCCCCCCCCC(=O)OC[C@@H](O)COC(=O)CCCCCCCCCCCCCCCCCC(C)C |
C48H78O19 | CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[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]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 |
C48H51N3O5 | C[C@@H]1C#CC2=CC(N)=NC3=C2CO[C@@H](CCC1)C[C@H](O)CCC1=CC=C(O)C(=C1)OCC1=CC([C@@]24CCO[C@@H]5CC[C@@H](C[C@@H]52)C2=CC=CC=C24)=CC2=CN3C=C12 |
C26H52O2 | CCCCCC[C@H](C)CCCCCCCCCCCCCCCCCC(=O)O |
C19H27N5O4 | CC1=CC(C(=O)N2CC[C@@H]3CC(=O)N(CCN4CCNC4=O)CC[C@H]3C2)=NO1 |
C18H22N2O3S | O=C(O)C[C@@H]1CCNC[C@@H]1CC1=NOC(CSC2=CC=CC=C2)=C1 |
C22H33NO7S | C/C1=C/C(=O)O[C@@H]2C[C@@H](CC[C@H](C)/C=C\[C@H](O)[C@H](O)CC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2 |
C54H88O22 | C[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](C)O[C@@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5C=C[C@]57OC[C@@]8(CCC(C)(C)C[C@H]85)[C@@H](O)C[C@]76C)[C@]4(C)CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O |
C30H40O12 | C=C1[C@@H](OC(C)=O)[C@@H]2[C@H](OC(C)=O)[C@@H](C)C[C@@]2(OC(C)=O)C(=O)[C@@H](C)/C=C/C(C)(C)C(=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O |
C15H17NO5 | COC1=CC(CCC(=O)N2CC[C@@H]3O[C@@H]3C2=O)=CC=C1O |
C22H39N3O6 | CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC(C(=O)N[C@H](C(=O)O)C(C)C)CC1 |
C29H26INO7 | CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC1=CC=C2C(=O)C(OC3=CC=C(I)C=C3)=COC2=C1 |
C24H38O4 | CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C#CC(=O)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C |
C15H18O3 | C=C1C(=O)O[C@H]2C[C@H](C)C3=CC(=O)[C@H](C)[C@H]3C[C@H]12 |
C37H38O4 | C=C[C@@]12C(=O)[C@@](C)(O)[C@@H](C[C@@H]1C1=CC(C)=CC3=C1C1=CC=C(O)C(C)=C1CC3)C1=C2C2=CC=C(OC)C(C)=C2CC1 |
C15H16N6OS | C1=CC(C2=CNC([C@@H]3COCCN3CC3=CSN=N3)=N2)=CC=N1 |
C20H33N5O3 | CN1C[C@H](NCC2=NC=CN2C)CCC[C@@H](C(=O)NC2CCOCC2)CC1=O |
C15H14O5 | COC1=CC=C2C(=C1)OC1=C(OC)C(OC)=C(O)C=C12 |
C14H12O4 | C=C(C)[C@@H]1CC2=C(C=C3OC(=O)C=CC3=C2O)O1 |
C26H28O14 | 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]3OC[C@](O)(CO)[C@@H]3O)=CC(O)=C12 |
C29H50O3 | CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C=C[C@@]4(OO)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
C26H41N3O7 | COC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OCC1=CC=CC=C1 |
C11H13N5O2 | CN1C[C@H](O)C[C@H]1C1=NC(C2=CN=CC=N2)=NO1 |
C42H64O14 | CC1(C)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C=CC4=C5[C@]6(CC[C@](C)(OC6=O)[C@@]5(C)O)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 |
C23H23NO6S | COC1=CC=CC=C1C=C1OC2=C(C=C3CN([C@H]4CCS(=O)(=O)C4)COC3=C2C)C1=O |
C30H50O4 | CC1(C)[C@H](O)[C@H](O)C[C@]2(C)[C@H]3CC[C@@H]4[C@@](C)(CC[C@@H]5[C@]4(C)CC[C@H](O)[C@]5(C)CO)CC3=CC[C@@H]12 |
C25H37N5 | C[C@H]1CC[C@@]23C[C@]2(C)CCC[C@@H]3[C@@]1(C)CC[C@@]1(C)CCN2C=NC3=C2C(=NC=N3)N1 |
C25H33NO5 | CC1=C/C=C\C=CC(C)C/N=C(/O)CC(=O)C[C@@H]2O[C@@H]3[C@H]4[C@H](C=C[C@@H]1[C@@H]42)[C@H](O)C[C@@H]3O |
C29H35NO4 | C/C=C\[C@H]1C=C[C@H]2[C@@H]3C[C@H](C)CC[C@H]3[C@@H]3OC4=CC=C(C=C4)C[C@@]4(O)C[C@H](C(=O)N4)C(=O)[C@@H]1[C@H]23 |
C16H18N2O4S2 | CC1(C)S[C@@H]2C3=CC=CC=C3C(=O)N2[C@@H]1C(=O)N[C@@H](CS)C(=O)O |
C43H62N4O23S3 | CO[C@@H]1C[C@H](O[C@H]2[C@H](O)[C@@H]([C@@]3(O)CC(=O)C(N)=C(C(=O)O)C3=O)O[C@@H](COC(C)=O)[C@@H]2OC(=O)[C@H](NC(=S)SC[C@@H](NC(C)=O)C(=O)O)[C@@H](C)SC[C@@H](NC(C)=O)C(=O)O)O[C@H](C)[C@@]1(O)[C@H](C)OC(=O)C(C)C |
C23H27N3O3S | CCOC(=O)[C@H](CC1=CC=CC=C1)NC(=S)N1C[C@@H]2C[C@H](C1)C1=CC=CC(=O)N1C2 |
C20H18O5 | COC1=CC=C(C(=O)COC2=CC=C3C(C)=CC(=O)OC3=C2C)C=C1 |
C63H122O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCC(C)C |
C30H48O5 | C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@H]5[C@@H](O)C[C@]43C)[C@@H]2[C@]1(C)O |
C15H24O5 | C[C@@H]1C(=O)O[C@@H]2C3[C@](C)(CC[C@@H]12)[C@@H](O)C[C@H](O)[C@]3(C)O |
C54H104O6 | CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCCCCCCC(C)C |
C20H17N2O3 | O=C(C[N+]1=CC=C(CC2=CC=CC=C2)C=C1)C1=CC=C([N+](=O)[O-])C=C1 |
C12H14N2O3 | O=C1N[C@H](CO)C(=O)N[C@H]1CC1=CC=CC=C1 |
C49H78O16 | CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)[C@@H]3C[C@@H](OC(=O)/C=C(\C)C(C)C)[C@@]3(C)[C@]4(O)CC[C@@]3(O)C(C)=O)C2)O[C@H](C)[C@H]1O[C@H]1C[C@H](OC)[C@H](O[C@H]2C[C@@H](OC)[C@H](O)[C@@H](C)O2)[C@@H](C)O1 |
C43H82O16P2 | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O |
C15H20O4 | C[C@H]1C(=O)C=C2[C@@]13CC(=O)O[C@@H](C3)[C@H](C)[C@]2(C)CO |
C14H25N3O3 | CCC[C@H](C)[C@@]1(CC)C(=O)N=C(NCCCO)N=C1O |
C18H27NO7 | C[C@@H]1[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3CC[C@@H](OC(=O)[C@@]1(C)O)[C@@H]23 |
C21H23NO4 | CC(C)C[C@@H](NC(=O)OCC1C2=CC=CC=C2C2=CC=CC=C21)C(=O)O |
C16H30O11S | C=C[C@](C)(CC[C@@H](O)C(C)(C)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]1O |
C17H18N2O5 | O=C(O)C1=C/C(=C/C=N\CCC2=CC=C(O)C=C2)C[C@H](C(=O)O)N1 |
C32H52O3 | C=C(C)[C@@H]1CC=C(C)[C@H](CC[C@H]2C(=C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)[C@@]1(C)CCC(=O)OCC |
C20H23N3O4 | COC1=CC=CC=C1N1CCN(C2=CC=C(NC(C)=O)C(C(=O)O)=C2)CC1 |
C27H45NO2 | C[C@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1 |
C19H20N4O5 | COC1=CC=C(CN2C(=O)N[C@@H](CC(=O)NC3=CC=CN=C3)C2=O)C=C1OC |
C28H28O7 | CC(C)[C@H]1CC[C@H](C)C2=C(O)C(O)=C(C=O)C(C3=C(O)C=C(C=CC4=CC=C(O)C=C4)OC3=O)=C21 |
C29H24N4O10 | CCOC(=O)C1=C(C)C2[C@H]3C(=O)N(C4=CC=C([N+](=O)[O-])C=C4)C(=O)[C@@H]3C1(C)[C@H]1C(=O)N(C3=CC=C([N+](=O)[O-])C=C3)C(=O)[C@@H]21 |
C42H80NO8P | CCCCCC/C=C\CCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\CCCCCC |
C28H40O7 | C[C@H]([C@H]1C[C@]2(C)O[C@]2(C)C(=O)O1)[C@]1(O)CC[C@]2(O)[C@@H]3C[C@H]4O[C@]45CCCC(=O)[C@]5(C)[C@H]3CC[C@]12C |
C37H42N4O5 | CCCCC[C@@H](O)CC(=O)CCC1=CC=C(O)C(OC2CC#C[C@H](O)C3=CC=C4C(=C3CC3=CN=C5C=[N+]2C=C35)CCN[C@H]4N)=C1 |
C19H30N4O | CC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C1=CC(C2CCCC2)=NN1C |
C65H102O6 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC |
C15H22O | CC1=C2[C@H](/C=C(\C)C=O)CC[C@@H](C)[C@H]2CC1 |
C12H19NO7 | C[C@H]1O[C@@H](O[C@H]2C=C[C@](O)(C(N)=O)C2)[C@H](O)[C@H](O)[C@H]1O |
C50H96O6 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC |
C15H24O | C=C1CC[C@H]2[C@@H]1[C@H]1[C@H](CC[C@]2(C)O)C1(C)C |
C20H20N4O3 | COC1=CC=C(C2=NOC(NCCC3=CNC4=CC=CC=C34)=N2)C=C1OC |
C32H40O8 | CCCC(=O)C1=C(O)[C@@](C)(CC=C(C)C)C(O)=C(CC2=C(O)C3=C(OC(C)(C)C=C3)C(C(=O)CCC)=C2O)C1=O |
C20H24O5 | C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C=O)C[C@H](OC(=O)/C(C)=C/C)[C@@H]12 |
C20H24O2 | C=C1CC[C@H]2[C@H](C3=C(C)C(O)=C4C[C@@H](C)C(=O)C4=C13)C2(C)C |
C50H76N10O12 | CC=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C |
C10H21AsO7 | C[As](C)(=O)C[C@H]1O[C@@H](OC[C@H](O)CO)[C@H](O)[C@@H]1O |
C47H53N3O5S2 | CCCC[C@]12/C=C/C(=O)CCC3=CC(=C(O)C=C3)OCCC3=CC(=C(O)C=C3)[C@H]3CC(=O)C4C=CN=C4CC#CC4=CC(C(N)N)=C(C=C43)CSSC[C@H](CC1)C2 |
C24H26O8 | C=C(C(=O)OC)[C@H]1[C@H](O)[C@H]2C(CO)=CC(=O)C2=C(C)C[C@@H]1OC(=O)CC1=CC=C(O)C=C1 |
C36H48N2O11 | CC[C@@]1(O)C[C@H](OC2CC(N(C)C)C(O)C(C)O2)C2=CC3=C(C(=O)C4=CC=CC(O)=C4C3=O)C(O)=C2[C@H]1OC1CC(N(C)C)C(O)C(C)O1 |
C28H35NO5 | C[C@@H]1C/C=C\[C@@H]2C=C(C(=O)O)[C@H](C)[C@@H]3[C@@H](CC4=CC=CC=C4)NC(=O)[C@@]32[C@@H](O)/C=C\[C@@](C)(O)C1 |
C41H57NO7 | CCNC[C@H]([C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@H]1[C@@H](/C=C/C1=CC=CC=C1)[C@H]3O)[C@H](O)/C=C(\C)C(=O)O |
C32H44O7 | C[C@]12CC[C@H](OC(=O)CCCCCCC(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=COC(=O)C=C3)C[C@H]3O[C@]132 |
C26H28O15 | OC[C@H]1O[C@@H](OC2=CC3=C(O)C=C(O)C=C3[O+]=C2C2=CC=C(O)C(O)=C2)[C@H](O[C@H]2OC[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H]1O |
C23H24N2O5 | CC1=C(C)C2=C(OCC(=O)NC3=CC=CC=N3)C=C3OC(C)(C)CCC3=C2OC1=O |
C18H15N3O3S | OC1=C2N=CC3=C2C2=C4C1=N[C@@H]1C[C@]45C(=C[C@@H](O)C([C@@H]5O)N2CC3)S1 |
C36H70O5 | CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCC |
C23H21ClN4O2 | COC(=O)[C@@H]1CC2=C(CN1CC1=CC=CC(C#N)=C1)N(CC1=CC=C(Cl)C=C1)C=N2 |
C32H44O7 | CC[C@H]1O[C@@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4C(=O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2 |
C17H30O3 | CCCC(C)/C=C(\C)[C@@H]1O[C@](O)(CC)[C@@H](C)C(=O)[C@H]1C |
C22H30N2O | CC1=CC(OCCN2CCCC[C@@H]2C2=CC=CN=C2)=CC(C(C)C)=C1 |
C36H37N3O6 | COC1=CC=C(CN2C(=O)[C@H]3[C@H](C(=O)NC4=CC=C(OC5=CC=CC=C5)C=C4)[C@H]4C=C[C@@]3(O4)[C@@H]2C(=O)NC2CCCCC2)C=C1 |
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