formula stringlengths 1 139 | smiles stringlengths 1 1.53k |
|---|---|
C13H17NO3 | COC1=CC2=C(C=C1OC)C(=O)NC(C)(C)C2 |
C20H20N2O4 | COC1=CC=C2NC(=O)[C@]3(CCN(C(=O)COC4=CC=CC=C4)C3)C2=C1 |
C32H54O3 | CC(=O)[C@H]1CC[C@]2(C)[C@H]3CCC4[C@@H]([C@]5(C)CC[C@@H](O)C(C)(C)O5)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C |
C29H50O | CC[C@@H](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@@]21C)C(C)C |
C20H30O2 | C=C[C@@H]1C(CO)=CC[C@@H]2[C@@H]1CC[C@H]1C(C)(C)C(=O)CC[C@@]21C |
C56H108O6 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC |
C20H23NO4 | COC1=C(OC)C=C2C(=C1)C[N@]1CC3=C(C=C(OC)C(OC)=C3)[C@H]2C1 |
C22H29N3O7 | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C1CC(=O)N(C2=CC=C3OCCOC3=C2)C1)C(=O)O |
C62H98O27 | C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(C)CC)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[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)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C |
C41H28O26 | O=C1O[C@H]2C3OC(=O)C4=CC(O)=C(O)C(O)=C4C4=C(C=C(O)C(O)=C4O)C(=O)OC[C@H]3O[C@@H](OC(=O)C3=CC(O)=C(O)C4=C3[C@H]3C1=CC(=O)C(O)(O)[C@H]3O4)[C@@H]2OC(=O)C1=CC(O)=C(O)C(O)=C1 |
C17H23BrN2O2 | COC1=CC=C(Br)C=C1C1N2C[C@]3(C)CN1C[C@](C)(C2)C3O |
C54H104O6 | CCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCC |
C12H14O2 | C[C@]12CC[C@H](CC3=CC(O)=CC=C31)O2 |
C48H82NO8P | CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC |
C37H40N2O6 | COC1=CC2=C3C=C1OC1=C(OC)C(OC)=CC4=C1[C@H](CC1=CC=C(C=C1)OC1=CC(=CC=C1O)C[C@@H]3N(C)CC2)N(C)CC4 |
C14H12O4 | COC(=O)C1=CC2=CC=CC=C2C=C1C(=O)OC |
C18H15N3O | CN1C=CC2=CC=C(C(=O)NC3=CC=CC4=C3C=CN4)C=C21 |
C20H16O8 | CC(=O)[C@H]1C[C@H]2OC(=O)[C@@]3(O)C(=O)C4=C(O)C5=C(O)C=CC=C5C(=O)[C@]41C[C@@H]23 |
C25H27NO11 | COC1=C2C=COC2=NC2=C(OC)C(O[C@@H]3O[C@H](C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)=CC=C12 |
C37H64N6O4 | CNC(=N)NC(NC(=N)NC)[C@H]1CC[C@@H]([C@@]2(C)C[C@@H]3/C(=C\CO)C[C@@]4(CC[C@H](CC[C@]5(O)CCC[C@H](O)C5)C4)[C@@H]4O[C@]4(C)CC[C@H]32)C1 |
C17H27BrO3 | CC1(C)O[C@](C)([C@H]2CC[C@]3(C)OC=CC[C@H]3O2)CC[C@H]1Br |
C22H24N2O4 | CCOC(=O)N1[C@@H](C2=CC=CC=C2)C=C[C@H](C2=CC=CC=C2)N1C(=O)OCC |
C63H114O6 | CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC |
C8H8Cl2O2 | COC1=CC(C)=C(Cl)C(O)=C1Cl |
C30H22O10 | O=C1C[C@H](C2=CC=C(O)C(C3=C(O)C=C(O)C4=C3O[C@@H](C3=CC=C(O)C=C3)CC4=O)=C2)OC2=CC(O)=CC(O)=C12 |
C63H110O6 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC |
C29H40O6 | CC(=O)OC(/C=C(\C)CC/C=C(\C)[C@@H]1C[C@H](O)C(C)(C)O1)C/C(C)=C/CC1=CC(=O)C=C(C)C1=O |
C13H22N2O3 | CCN(CC)C1(CC2=NOC(COC)=C2)COC1 |
C16H20N2O13S3 | O=S(=O)(O)O/N=C(/CC1=CN(OS(=O)(=O)O)C2=CC=CC=C12)S[C@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O |
C59H96O6 | CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC |
C50H96O6 | CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C |
C14H23NO2 | COC1=CC=C(CNCCC(C)C)C=C1OC |
C14H22 | CC(C)=CCCC(C)[C@@H]1C=CC=CC1 |
C21H30O2 | CC(=O)[C@H]1CC[C@@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)C3=CC[C@]12C |
C51H64N2O9 | CC1(C)O[C@H]2CC(=O)OC[C@@]23[C@@H]1C(=O)[C@@H](O)[C@]1([C@H]2CCC[C@@H](CC4=CC=CC=C4)C2)[C@@H]3CC[C@@]2(C)[C@H](C3=C(CC[C@H]4CC[C@@H]5[C@H](C=CN6CNC[C@@H]56)C4)OC=C3)OC(=O)[C@H]3O[C@@]312 |
C28H39N3O5S | CCCCCC(=O)NC1=NC2=C(C[C@@H]3[C@](C)(CO)[C@H](O)CC[C@@]3(C)[C@@H]2CC(=O)NC2=CC=CC(O)=C2)S1 |
C20H27N5O2 | O=C1CCC2=CC(OCCCCC3=NN=NN3C3CCCCC3)=CC=C2N1 |
C22H23N3O3S | CCOC1=CC=C(NC(=O)[C@@H]2C[C@@H]3CSCN3[C@]23C(=O)NC2=CC=CC=C23)C=C1 |
C15H18N2O4 | C/C=C1\C[C@@H]2[C@@H](O)NC3=CC(O)=C(OC)C=C3C(=O)N2C1 |
C14H11NO | CC1=CC=C2C(O)=NC3=CC=CC=C3C2=C1 |
C22H19N3O2S | CN1C(O)=C(C2=C[C@H](/C=C/C3=CC=CC=C3)NC(=S)N2)C(=O)C2=CC=CC=C21 |
C31H30ClN3O9 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(O)=C(C(CC(=O)NCCC1=CNC=N1)C1=CC=C2OCOC2=C1)C(=O)C[C@H]3C |
C50H94NO7P | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@H](COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C |
C21H22O12 | OC[C@H]1O[C@@H](OC2=C(O)[C@@H](C3=CC=C(O)C(O)=C3)OC3=CC(O)=CC(O)=C23)[C@H](O)[C@@H](O)[C@@H]1O |
C28H34O7 | CC(=O)O[C@@H]1C[C@@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@@H]2CC[C@@]3(C)[C@H](C4=COC=C4)OC(=O)[C@H]4O[C@]43[C@]12C |
C17H20O5 | C=C1C(=O)O[C@H]2C1C(OC(C)=O)C=C(C)[C@]1(O)CC=C(C)[C@H]21 |
C21H22N2O5 | COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12C(=O)N(C)C1=CC=CC=C12 |
C20H18O11 | OC1=CC(O)=C2C=C(O[C@@H]3O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]3O)C(C3=CC=C(O)C(O)=C3)=[O+]C2=C1 |
C29H44O7 | CC1(C)C[C@@H](O)[C@@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]34C)[C@H]2C1 |
C20H23N3O3S | COC1=CC=CC(OC)=C1C(=O)NC(=S)N1CCCC[C@@H]1C1=CC=CN=C1 |
C16H26O4 | CC[C@@H](O)[C@@H](C)/C=C/C=C/C(=O)[C@H](C)C[C@H](C)C(=O)O |
C24H22ClN5O5 | COC1=CC(OC)=C2C(=O)[C@@]3(OC2=C1Cl)C(=O)C=C(NC1=CC=CC=C1C1=NN(C)N=N1)C[C@H]3C |
C68H122N2O31 | 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]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[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)CCCCCCCCCCC |
C25H35N5O | CN1N=C(C2CCCCC2)C=C1[C@H]1C[N@]2CC[C@H]1C[C@@H]2CNC(=O)NC1=CC=CC=C1 |
C31H46O6 | CC(C)=CCC1(CC=C(C)C)C(=O)[C@@]2(C[C@H]3[C@@H](CC[C@@]3(C)O)[C@@](C)(O)C2)C(=O)C(C(=O)CC(C)C)=C1O |
C32H36N2O10 | C/C=C(/C)C(=O)OC[C@H]1C2=C(C[C@@H]3[C@@H]4C5=C(C(=O)C(C)=C(OC)C5=O)[C@@H](OCC)[C@@H](C(=O)N31)N4C)C(=O)C(C)=C(OC)C2=O |
C30H42O4 | C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3=O |
C48H92O6 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC(C)C |
C21H24N2O | C[C@H]1CCC2=CC3=C(C=C2N1)CC[C@H](C)N3C(=O)C1=CC=CC=C1 |
C30H48O5 | CO[C@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)C6O[C@H](C[C@]43C)[C@@]5(OC)[C@@H]6O)[C@@]2(C)CC[C@@H]1O |
C16H17NO4 | COC1=C2C(=CCC1=O)C1=C(C=CC(C)(C)O1)C(=O)N2C |
C31H45NO5 | C[C@]12CC[C@H]3C(CCC4(O)CC(O)CC[C@]34/C=N/CCC3=CCCCC3)C1(O)CCC2C1=CC(=O)OC1 |
C22H33N3O3 | COC1=CC=C(C(=O)NCCC2CCN(C(=O)NC3CCCCC3)CC2)C=C1 |
C43H36O17 | CC(=O)O[C@@H]1[C@@H](OC(=O)/C=C\C2=CC=C(O)C=C2)[C@H](OC2=C(C3=CC=C(O)C=C3)OC3=CC(O)=CC(O)=C3C2=O)O[C@H](COC(=O)/C=C/C2=CC=C(O)C=C2)[C@H]1OC(C)=O |
C25H34N2O2 | CC1=NN(C)C=C1/C=C1\C[C@@H]2[C@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@@H]3CC[C@@]2(C)C1=O |
C19H23ClO3 | CC1=C[C@H](C)[C@H]2CO[C@H](C3=CC=CC=C3)[C@@H]1[C@@H]2COC(=O)CCl |
C15H24O4 | C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@]1(C)[C@@H]2[C@](C)(O)CC[C@@H]1O |
C25H48O9 | CCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC1OC(CO)C(O)C(O)C1O |
C18H36 | CCCCCCCCCC[C@H](C)C1CCCCC1 |
C15H10N2O3 | COC1=CC2=C3C(=CC(=O)N2)C2=CC=CC=C2N3C1=O |
C47H61N7O11 | CC(=O)OC[C@@H]1NC(=O)[C@H](CCC2=CC=C(O)C=C2)N(C)C(=O)[C@H](CCC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](NC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O)CCCCNC1=O |
C26H32O10 | CC(=O)OC[C@@]12[C@H](CCC[C@]13CO3)[C@@](C=O)(C[C@H](OC(C)=O)C1=COC=C1)[C@H](C)C(=O)[C@@H]2OC(C)=O |
C21H26O6 | CC(=O)O[C@@H]1[C@H]2C=C[C@@H]3C[C@@H](O)C[C@H]4CC(=O)/C(=C/[C@H]3[C@H]2C[C@@H]1C)C(=O)O4 |
C15H22O3 | C=C1CC[C@H](O)C(=C)C(=O)C[C@@H]2[C@@H]1C[C@]2(C)CO |
C39H65NO11 | COC(=O)CNC(=O)C[C@](C)(O)CC(=O)O[C@H]1[C@H](O)C[C@]2(C)C3=C(CC[C@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CO)CC[C@@H](O)C(C)(C)O)[C@@]1(C)[C@@H](O)C3 |
C25H29NO6 | COC(=O)[C@H]1[C@@H](C(=O)OC)[C@@]23C=C[C@H]1[C@]1(C)OC4=C(OC)C=CC5=C4[C@]21CCN(C)[C@@H]3C5 |
C30H42O8 | CC(=O)OC[C@@]1(C)[C@H]2[C@@H]3C=C(C)C[C@@H]4C(=O)C(C)=C[C@H]4[C@@]3(O)[C@H](C)[C@@H](OC(=O)C(C)C)[C@]21OC(=O)C(C)C |
C23H33N5O4 | CNC(=N)N[C@H](CCCC(=O)CC(=O)CCC1=CC=C(O)C(OC)=C1)CC[N+]1=CNC=C1 |
C10H14O2 | C=C(C)[C@H]1C(=C)[C@@H](O)C=C[C@@H]1O |
C52H95N3O14 | CNC(=N)NCCC/C=C/CCC[C@H](C)C[C@H](C)C1OC(=O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(OC)OC(CC(O)CC(O)CC(O)C(C)C(O)/C=C/C1C)CC(O)C2O |
C21H18N4O4 | O=C1[C@@H]2C[C@@H](CN2C(=O)C2=CC=NO2)OC2=CC=CC=C2N1CC1=CC=CN=C1 |
C58H77NO7S2 | COC1=C(CO)C(=O)O/C1=C1/OC2=CCCN3[C@@H]4[C@@H](O)[C@H]5C[C@@H](C6CCCC6)CC=C5CSSC[C@H]5CC[C@]6(C5)C[C@H]4[C@@H](C[C@H]3[C@H]2[C@@H]1CO)[C@@H]6C1=CC=CC(CC[C@@H]2C=C[C@H]3CCCC[C@@H]3C2)=C1 |
C32H43NO7 | COC1=CC(C/N=C/[C@]23CCC(O)CC2(O)CCC2[C@@H]3CC[C@]3(C)C(C4=CC(=O)OC4)CCC23O)=CC(OC)=C1 |
C20H25N5O3 | COC1=C(C2=NC3=CC(NC(=O)CC(C)C)=CC=C3N2C)N(C)C=C1C(N)=O |
C57H82N12O16 | C/C=C1\NC(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](NC(=O)[C@@H](N)[C@@H](C)CC)[C@@H](C(C)C)OC(=O)[C@@H](CC2=CC=CC=C2)NC(=O)[C@H](CCCN)NC(=O)/C(=C(\O)C2=CNC3=CC=CC=C23)NC(=O)[C@@H](CO)NC1=O |
C17H16O6 | OC1=CC=C(C#CC[C@@H](O)[C@H](O)C2=CC=C(O)C(O)=C2)C=C1O |
C25H32N4S | S=C(NC[C@H]1C[C@@H]2CC[N@@]1C[C@@H]2CN1CCC2=CC=CC=C2C1)NC1=CC=CC=C1 |
C26H33N3O4 | CCOC(=O)N1CCC2(CC1)N=C(C1=CC=C(C)C(C)=C1)C[C@H](C1=CC=CC(OC)=C1O)N2 |
C10H18O | CC(C)=C[C@@H]1C[C@H](C)CCO1 |
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 |
C19H21NO4 | COC1=CC=C(NC(=O)CCCC(=O)C2=CC=CC=C2)C(OC)=C1 |
C17H21N3O5 | COC1=CC2=C(C=C1OC)[C@@H](C1=C(O)N(C)C(=O)N(C)C1=O)NCC2 |
C20H32O2 | CC1=CC[C@H]2C(C)(C)C(=O)CC[C@]2(C)[C@H]1CC/C(C)=C/CO |
C15H18O4 | C=C1C(=O)C=C[C@]2(C)C[C@H]3OC(=O)[C@](C)(O)[C@H]3C[C@@H]12 |
C27H44O6 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4C[C@@H](O)[C@@]5(O)C[C@@H](O)[C@H](O)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]1[C@@H]2C |
C24H44O12 | CC[C@@H](C)[C@H](O)C(=O)O[C@H](C(=O)O[C@H](C(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO)[C@@H](C)CC)[C@@H](C)CC |
C63H106O6 | CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC |
C9H13NO2 | N[C@@H](CC1=CC=CC=C1)C(O)O |
C17H20O5 | CCCCOC1=CC=C2C(C)=C(CCC(=O)O)C(=O)OC2=C1 |
C23H32O5Si | C=C1[C@@H]2CC[C@]34[C@H]1[C@@]3(C2)[C@@H](C(=O)OC)[C@H]1[C@]42OC(=O)[C@]1(C)CC[C@H]2O[Si](C)(C)C |
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